Surflex Version 2.710 Surflex API License: /home/liut/surflex_api.lic The Surflex software is the property of Biopharmics LLC. Surflex license API (to Mike Gilson (Surflex0320, UCSD)) for internal use only. The license will expire in 49 days. dock_list_multi: 1 protein targets Protein 1: 2E9V.mol2, 2 protomolsOriginal protein: 8684 atoms --> (8684 atoms in protein) Protomol 1: 2E9V_sdf.mol2 (56 atoms in protomol) Making docking grid Grid: 26 x 23 x 21 (12558).............................................................................................................................. Done making docking grid Coloring docking grid Protomol Grid: 26 x 23 x 21 (12558).............................................................................................................................. Done Making sim grid Protomol Grid: 26 x 23 x 21 (12558).............................................................................................................................. Done WARNING: Input line exceeded 10240 character buffer limit. Splitting line. Protomol 2: 2E9V-protomol.mol2 (606 atoms in protomol) Making docking grid Grid: 27 x 26 x 21 (14742).................................................................................................................................................... Done making docking grid Coloring docking grid Protomol Grid: 27 x 26 x 21 (14742).................................................................................................................................................... Done Making sim grid Protomol Grid: 27 x 26 x 21 (14742).................................................................................................................................................... Done Ligand BindingDB_15287_000: 56 atoms, 3 bonds: Protein (2E9V_opt): 8684 atoms Protomol 2E9V_85A_A_1001_opt: 56 atoms [Head_Fmol: 29 atoms] Fmol 0 Match 0: 29 [L-009(C) to F-001(C)] [L-007(C) to F-002(C)] [L-005(C) to F-003(C)] [L-006(C) to F-004(C)] [L-008(C) to F-005(C)] [L-010(C) to F-006(C)] [L-027(N) to F-007(N)] [L-011(Cl) to F-008(Cl)] [L-025(C) to F-009(C)] [L-026(N) to F-010(N)] [L-003(N) to F-011(N)] [L-001(C) to F-012(C)] [L-004(N) to F-013(N)] [L-002(O) to F-014(O)] [L-014(C) to F-015(C)] [L-012(N) to F-016(N)] [L-017(C) to F-017(C)] [L-015(C) to F-018(C)] [L-013(N) to F-019(N)] [L-016(C) to F-020(C)] [L-019(O) to F-021(O)] [L-020(C) to F-022(C)] [L-021(C) to F-023(C)] [L-022(C) to F-024(C)] [L-018(O) to F-025(O)] [L-023(C) to F-026(C)] [L-024(C) to F-027(C)] [L-029(C) to F-028(C)] [L-031(C) to F-029(C)] Fmol 0 Match 1: 29 [L-009(C) to F-001(C)] [L-007(C) to F-002(C)] [L-005(C) to F-003(C)] [L-006(C) to F-004(C)] [L-008(C) to F-005(C)] [L-010(C) to F-006(C)] [L-027(N) to F-007(N)] [L-011(Cl) to F-008(Cl)] [L-025(C) to F-009(C)] [L-026(N) to F-010(N)] [L-003(N) to F-011(N)] [L-001(C) to F-012(C)] [L-004(N) to F-013(N)] [L-002(O) to F-014(O)] [L-014(C) to F-015(C)] [L-012(N) to F-016(N)] [L-017(C) to F-017(C)] [L-015(C) to F-018(C)] [L-013(N) to F-019(N)] [L-016(C) to F-020(C)] [L-019(O) to F-021(O)] [L-020(C) to F-022(C)] [L-021(C) to F-023(C)] [L-022(C) to F-024(C)] [L-018(O) to F-025(O)] [L-023(C) to F-026(C)] [L-024(C) to F-027(C)] [L-028(C) to F-028(C)] [L-030(C) to F-029(C)] 2 total matches [dock_mol: -0.093](En 99.895 --> 98.226 [17])[dock_mol: -0.158 after min][dock_to_fragments: 5 total_conformers] [fmol 0, match 0, cpen 5.00, nmatch 29] [fmol 0, match 0] [dock_to_fragment_depth: 5 total_conformers] Starting Mol_Bond_Depth 0: depth 10000.0000 (label 0) Starting Mol_Bond_Depth 1: depth 10000.0000 (label 1) Starting Mol_Bond_Depth 2: depth 10000.0000 (label 2) Starting Mol_Bond_Depth 3: depth 10000.0000 (label 3) Starting Mol_Bond_Depth 4: depth 10000.0000 (label 4) Starting Mol_Bond_Depth 5: depth 10000.0000 (label 5) Starting Mol_Bond_Depth 6: depth 10000.0000 (label 6) Starting Mol_Bond_Depth 7: depth 10000.0000 (label 7) Starting Mol_Bond_Depth 8: depth 10000.0000 (label 8) Starting Mol_Bond_Depth 9: depth 10000.0000 (label 9) Starting Mol_Bond_Depth 10: depth 10000.0000 (label 10) Starting Mol_Bond_Depth 11: depth 10000.0000 (label 11) Starting Mol_Bond_Depth 12: depth 10000.0000 (label 12) Starting Mol_Bond_Depth 13: depth 0.0130 (label 13) Starting Mol_Bond_Depth 14: depth 10000.0000 (label 14) Starting Mol_Bond_Depth 15: depth 10000.0000 (label 15) Starting Mol_Bond_Depth 16: depth 10000.0000 (label 16) Starting Mol_Bond_Depth 17: depth 10000.0000 (label 17) Starting Mol_Bond_Depth 18: depth 10000.0000 (label 18) Starting Mol_Bond_Depth 19: depth 10000.0000 (label 19) Starting Mol_Bond_Depth 20: depth 10000.0000 (label 20) Starting Mol_Bond_Depth 21: depth 10000.0000 (label 21) Starting Mol_Bond_Depth 22: depth 10000.0000 (label 22) Starting Mol_Bond_Depth 23: depth 10000.0000 (label 23) Starting Mol_Bond_Depth 24: depth 10000.0000 (label 24) Starting Mol_Bond_Depth 25: depth 10000.0000 (label 25) Starting Mol_Bond_Depth 26: depth 10000.0000 (label 26) Starting Mol_Bond_Depth 27: depth 10000.0000 (label 27) Starting Mol_Bond_Depth 28: depth 10000.0000 (label 28) Starting Mol_Bond_Depth 29: depth 3.0290 (label 29) Starting Mol_Bond_Depth 30: depth 0.0300 (label 30) Starting Mol_Bond_Depth 31: depth 10000.0000 (label 31) Starting Mol_Bond_Depth 32: depth 10000.0000 (label 32) Starting Mol_Bond_Depth 33: depth 10000.0000 (label 33) Starting Mol_Bond_Depth 34: depth 10000.0000 (label 34) Starting Mol_Bond_Depth 35: depth 10000.0000 (label 35) Starting Mol_Bond_Depth 36: depth 10000.0000 (label 36) Starting Mol_Bond_Depth 37: depth 10000.0000 (label 37) Starting Mol_Bond_Depth 38: depth 10000.0000 (label 38) Starting Mol_Bond_Depth 39: depth 10000.0000 (label 39) Starting Mol_Bond_Depth 40: depth 10000.0000 (label 40) Starting Mol_Bond_Depth 41: depth 10000.0000 (label 41) Starting Mol_Bond_Depth 42: depth 10000.0000 (label 42) Starting Mol_Bond_Depth 43: depth 10000.0000 (label 43) Starting Mol_Bond_Depth 44: depth 10000.0000 (label 44) Starting Mol_Bond_Depth 45: depth 10000.0000 (label 45) Starting Mol_Bond_Depth 46: depth 10000.0000 (label 46) Starting Mol_Bond_Depth 47: depth 10000.0000 (label 47) Starting Mol_Bond_Depth 48: depth 10000.0000 (label 48) Starting Mol_Bond_Depth 49: depth 10000.0000 (label 49) Starting Mol_Bond_Depth 50: depth 10000.0000 (label 50) Starting Mol_Bond_Depth 51: depth 10000.0000 (label 51) Starting Mol_Bond_Depth 52: depth 10000.0000 (label 52) Starting Mol_Bond_Depth 53: depth 10000.0000 (label 53) Starting Mol_Bond_Depth 54: depth 10000.0000 (label 54) Starting Mol_Bond_Depth 55: depth 10000.0000 (label 55) Starting Mol_Bond_Depth 56: depth 10000.0000 (label 56) Starting Mol_Bond_Depth 57: depth 10000.0000 (label 57) Sorted Mol_Bond_Depth 0: depth 0.0130 (label 13) Sorted Mol_Bond_Depth 1: depth 0.0300 (label 30) Sorted Mol_Bond_Depth 2: depth 3.0290 (label 29) Sorted Mol_Bond_Depth 3: depth 10000.0000 (label 4) Sorted Mol_Bond_Depth 4: depth 10000.0000 (label 5) Sorted Mol_Bond_Depth 5: depth 10000.0000 (label 6) Sorted Mol_Bond_Depth 6: depth 10000.0000 (label 7) Sorted Mol_Bond_Depth 7: depth 10000.0000 (label 8) Sorted Mol_Bond_Depth 8: depth 10000.0000 (label 9) Sorted Mol_Bond_Depth 9: depth 10000.0000 (label 10) Sorted Mol_Bond_Depth 10: depth 10000.0000 (label 11) Sorted Mol_Bond_Depth 11: depth 10000.0000 (label 12) Sorted Mol_Bond_Depth 12: depth 10000.0000 (label 1) Sorted Mol_Bond_Depth 13: depth 10000.0000 (label 14) Sorted Mol_Bond_Depth 14: depth 10000.0000 (label 15) Sorted Mol_Bond_Depth 15: depth 10000.0000 (label 16) Sorted Mol_Bond_Depth 16: depth 10000.0000 (label 17) Sorted Mol_Bond_Depth 17: depth 10000.0000 (label 18) Sorted Mol_Bond_Depth 18: depth 10000.0000 (label 19) Sorted Mol_Bond_Depth 19: depth 10000.0000 (label 20) Sorted Mol_Bond_Depth 20: depth 10000.0000 (label 21) Sorted Mol_Bond_Depth 21: depth 10000.0000 (label 22) Sorted Mol_Bond_Depth 22: depth 10000.0000 (label 23) Sorted Mol_Bond_Depth 23: depth 10000.0000 (label 24) Sorted Mol_Bond_Depth 24: depth 10000.0000 (label 25) Sorted Mol_Bond_Depth 25: depth 10000.0000 (label 26) Sorted Mol_Bond_Depth 26: depth 10000.0000 (label 27) Sorted Mol_Bond_Depth 27: depth 10000.0000 (label 28) Sorted Mol_Bond_Depth 28: depth 10000.0000 (label 3) Sorted Mol_Bond_Depth 29: depth 10000.0000 (label 2) Sorted Mol_Bond_Depth 30: depth 10000.0000 (label 31) Sorted Mol_Bond_Depth 31: depth 10000.0000 (label 32) Sorted Mol_Bond_Depth 32: depth 10000.0000 (label 33) Sorted Mol_Bond_Depth 33: depth 10000.0000 (label 34) Sorted Mol_Bond_Depth 34: depth 10000.0000 (label 35) Sorted Mol_Bond_Depth 35: depth 10000.0000 (label 36) Sorted Mol_Bond_Depth 36: depth 10000.0000 (label 37) Sorted Mol_Bond_Depth 37: depth 10000.0000 (label 38) Sorted Mol_Bond_Depth 38: depth 10000.0000 (label 39) Sorted Mol_Bond_Depth 39: depth 10000.0000 (label 40) Sorted Mol_Bond_Depth 40: depth 10000.0000 (label 41) Sorted Mol_Bond_Depth 41: depth 10000.0000 (label 42) Sorted Mol_Bond_Depth 42: depth 10000.0000 (label 43) Sorted Mol_Bond_Depth 43: depth 10000.0000 (label 44) Sorted Mol_Bond_Depth 44: depth 10000.0000 (label 45) Sorted Mol_Bond_Depth 45: depth 10000.0000 (label 46) Sorted Mol_Bond_Depth 46: depth 10000.0000 (label 47) Sorted Mol_Bond_Depth 47: depth 10000.0000 (label 48) Sorted Mol_Bond_Depth 48: depth 10000.0000 (label 49) Sorted Mol_Bond_Depth 49: depth 10000.0000 (label 50) Sorted Mol_Bond_Depth 50: depth 10000.0000 (label 51) Sorted Mol_Bond_Depth 51: depth 10000.0000 (label 52) Sorted Mol_Bond_Depth 52: depth 10000.0000 (label 53) Sorted Mol_Bond_Depth 53: depth 10000.0000 (label 54) Sorted Mol_Bond_Depth 54: depth 10000.0000 (label 55) Sorted Mol_Bond_Depth 55: depth 10000.0000 (label 56) Sorted Mol_Bond_Depth 56: depth 10000.0000 (label 57) Sorted Mol_Bond_Depth 57: depth 10000.0000 (label 0) Mol_Bond_Depth 0: bnum 13 Mol_Bond_Depth 1: bnum 30 Mol_Bond_Depth 2: bnum 29 DL-0: -1 to 200, 3 rot Bnum 13 depth 0: 10(C)-27(N) rotates Bnum 29 depth 2: 27(N)-28(C) rotates Bnum 30 depth 1: 27(N)-29(C) rotates Atom-1: depth 0 Atom-2: depth 0 Atom-3: depth 0 Atom-4: depth 0 Atom-5: depth 0 Atom-6: depth 0 Atom-7: depth 0 Atom-8: depth 0 Atom-9: depth 0 Atom-10: depth 0 Atom-11: depth 0 Atom-12: depth 0 Atom-13: depth 0 Atom-14: depth 0 Atom-15: depth 0 Atom-16: depth 0 Atom-17: depth 0 Atom-18: depth 0 Atom-19: depth 0 Atom-20: depth 0 Atom-21: depth 0 Atom-22: depth 0 Atom-23: depth 0 Atom-24: depth 0 Atom-25: depth 0 Atom-26: depth 0 Atom-27: depth 0 Atom-28: depth 0 Atom-29: depth 0 Atom-30: depth 0 Atom-31: depth 0 Atom-32: depth 0 Atom-33: depth 0 Atom-34: depth 0 Atom-35: depth 0 Atom-36: depth 0 Atom-37: depth 0 Atom-38: depth 0 Atom-39: depth 0 Atom-40: depth 0 Atom-41: depth 0 Atom-42: depth 0 Atom-43: depth 0 Atom-44: depth 0 Atom-45: depth 0 Atom-46: depth 0 Atom-47: depth 0 Atom-48: depth 0 Atom-49: depth 0 Atom-50: depth 0 Atom-51: depth 2 Atom-52: depth 2 Atom-53: depth 2 Atom-54: depth 0 Atom-55: depth 0 Atom-56: depth 0 ACONF (B13: nrot 6)(B29: nrot 12)(B30: nrot 12)Need 864 confs for each partial solution [0] Depth 0-->200: BS-000 09.45 --> -0.01 BS-001 09.28 --> -1.56 BS-002 09.25 --> -0.51 BS-003 09.23 --> -0.27 BS-004 09.06 --> -0.85 BS-005 09.13 --> -2.53 BS-006 08.79 --> -0.91 BS-007 09.09 --> -1.69 BS-008 08.91 --> -0.45 BS-009 09.23 --> 00.09 BS-010 09.25 --> -0.12 BS-011 09.10 --> -2.66 BS-012 09.19 --> -3.21 BS-013 08.75 --> -2.00 BS-014 08.53 --> -1.42 BS-015 09.23 --> 00.14 BS-016 09.48 --> -0.73 BS-017 09.03 --> -3.79 BS-018 08.26 --> -2.25 BS-019 08.75 --> -2.16 BS-020 08.38 --> -0.80 BS-021 09.23 --> -0.82 BS-022 09.26 --> -2.98 BS-023 09.32 --> -3.62 BS-024 08.65 --> -4.11 BS-025 08.54 --> -6.71 BS-026 08.53 --> -3.77 BS-027 09.23 --> 00.13 BS-028 09.26 --> -2.42 BS-029 08.53 --> -4.81 BS-030 08.62 --> -10.27 BS-031 08.56 --> -2.90 BS-032 08.52 --> -1.13 BS-033 09.23 --> -1.00 BS-034 09.26 --> -1.22 BS-035 09.09 --> -9.26 BS-036 08.54 --> -4.59 BS-037 08.59 --> -2.79 BS-038 08.52 --> -1.08 BS-039 09.23 --> -0.50 BS-040 09.26 --> -0.62 BS-041 09.04 --> -6.72 BS-042 08.71 --> -2.86 BS-043 08.58 --> -2.80 BS-044 08.52 --> -1.06 BS-045 09.23 --> -0.50 BS-046 09.26 --> -3.28 BS-047 09.24 --> -3.76 BS-048 08.76 --> -3.95 BS-049 08.58 --> -2.97 Final polishing: BS-000 -0.01 --> 00.14 BS-001 -1.56 --> -0.51 BS-002 -0.51 --> -0.27 BS-003 -0.27 --> 00.12 BS-004 -0.85 --> 00.16 BS-005 -2.53 --> -2.43 BS-006 -0.91 --> -0.36 BS-007 -1.69 --> -1.63 BS-008 -0.45 --> -0.45 BS-009 00.09 --> 00.16 BS-010 -0.12 --> -0.11 BS-011 -2.66 --> -2.43 BS-012 -3.21 --> -3.16 BS-013 -2.00 --> -1.94 BS-014 -1.42 --> -0.53 BS-015 00.14 --> 00.33 BS-016 -0.73 --> -0.73 BS-017 -3.79 --> -3.29 BS-018 -2.25 --> -2.02 BS-019 -2.16 --> -2.05 BS-020 -0.80 --> -0.66 BS-021 -0.82 --> 00.23 BS-022 -2.98 --> -2.03 BS-023 -3.62 --> -3.61 BS-024 -4.11 --> -1.87 BS-025 -6.71 --> -3.96 BS-026 -3.77 --> -0.21 BS-027 00.13 --> 00.33 BS-028 -2.42 --> -2.07 BS-029 -4.81 --> -2.68 BS-030 -10.27 --> -3.05 BS-031 -2.90 --> -2.77 BS-032 -1.13 --> -0.87 BS-033 -1.00 --> -0.75 BS-034 -1.22 --> -0.48 BS-035 -9.26 --> -2.86 BS-036 -4.59 --> -2.18 BS-037 -2.79 --> -2.77 BS-038 -1.08 --> -0.72 BS-039 -0.50 --> -0.27 BS-040 -0.62 --> -0.48 BS-041 -6.72 --> -2.66 BS-042 -2.86 --> -2.71 BS-043 -2.80 --> -2.77 BS-044 -1.06 --> -0.64 BS-045 -0.50 --> -0.34 BS-046 -3.28 --> -2.73 BS-047 -3.76 --> -3.58 BS-048 -3.95 --> -2.11 BS-049 -2.97 --> -2.75 Returning from dock_to_fragment_depth: R_CL-0: 00.33 R_CL-1: -1.56 R_CL-2: -0.51 R_CL-3: -0.27 R_CL-4: -0.85 R_CL-5: -1.63 R_CL-6: -0.91 R_CL-7: -1.69 R_CL-8: -0.45 R_CL-9: 00.09 R_CL-10: -0.12 R_CL-11: -2.66 R_CL-12: -3.21 R_CL-13: -2.00 R_CL-14: -1.42 R_CL-15: 00.14 R_CL-16: -0.73 R_CL-17: -3.79 R_CL-18: -2.25 R_CL-19: -2.16 R_CL-20: -0.80 R_CL-21: -0.82 R_CL-22: -2.98 R_CL-23: -3.62 R_CL-24: -4.11 R_CL-25: -6.71 R_CL-26: -3.77 R_CL-27: 00.13 R_CL-28: -2.42 R_CL-29: -4.81 R_CL-30: -10.27 R_CL-31: -2.90 R_CL-32: -1.13 R_CL-33: -1.00 R_CL-34: -1.22 R_CL-35: -9.26 R_CL-36: -4.59 R_CL-37: -2.79 R_CL-38: -1.08 R_CL-39: -0.50 R_CL-40: -0.62 R_CL-41: -6.72 R_CL-42: -2.86 R_CL-43: -2.80 R_CL-44: -1.06 R_CL-45: -0.50 R_CL-46: -3.28 R_CL-47: -3.76 R_CL-48: -3.95 R_CL-49: -2.97 dock_to_fragment_depth: 55 total_conformers [fmol 0, match 1, cpen 5.00, nmatch 29] [fmol 0, match 1] [dock_to_fragment_depth: 55 total_conformers] Starting Mol_Bond_Depth 0: depth 10000.0000 (label 0) Starting Mol_Bond_Depth 1: depth 10000.0000 (label 1) Starting Mol_Bond_Depth 2: depth 10000.0000 (label 2) Starting Mol_Bond_Depth 3: depth 10000.0000 (label 3) Starting Mol_Bond_Depth 4: depth 10000.0000 (label 4) Starting Mol_Bond_Depth 5: depth 10000.0000 (label 5) Starting Mol_Bond_Depth 6: depth 10000.0000 (label 6) Starting Mol_Bond_Depth 7: depth 10000.0000 (label 7) Starting Mol_Bond_Depth 8: depth 10000.0000 (label 8) Starting Mol_Bond_Depth 9: depth 10000.0000 (label 9) Starting Mol_Bond_Depth 10: depth 10000.0000 (label 10) Starting Mol_Bond_Depth 11: depth 10000.0000 (label 11) Starting Mol_Bond_Depth 12: depth 10000.0000 (label 12) Starting Mol_Bond_Depth 13: depth 0.0130 (label 13) Starting Mol_Bond_Depth 14: depth 10000.0000 (label 14) Starting Mol_Bond_Depth 15: depth 10000.0000 (label 15) Starting Mol_Bond_Depth 16: depth 10000.0000 (label 16) Starting Mol_Bond_Depth 17: depth 10000.0000 (label 17) Starting Mol_Bond_Depth 18: depth 10000.0000 (label 18) Starting Mol_Bond_Depth 19: depth 10000.0000 (label 19) Starting Mol_Bond_Depth 20: depth 10000.0000 (label 20) Starting Mol_Bond_Depth 21: depth 10000.0000 (label 21) Starting Mol_Bond_Depth 22: depth 10000.0000 (label 22) Starting Mol_Bond_Depth 23: depth 10000.0000 (label 23) Starting Mol_Bond_Depth 24: depth 10000.0000 (label 24) Starting Mol_Bond_Depth 25: depth 10000.0000 (label 25) Starting Mol_Bond_Depth 26: depth 10000.0000 (label 26) Starting Mol_Bond_Depth 27: depth 10000.0000 (label 27) Starting Mol_Bond_Depth 28: depth 10000.0000 (label 28) Starting Mol_Bond_Depth 29: depth 0.0290 (label 29) Starting Mol_Bond_Depth 30: depth 3.0300 (label 30) Starting Mol_Bond_Depth 31: depth 10000.0000 (label 31) Starting Mol_Bond_Depth 32: depth 10000.0000 (label 32) Starting Mol_Bond_Depth 33: depth 10000.0000 (label 33) Starting Mol_Bond_Depth 34: depth 10000.0000 (label 34) Starting Mol_Bond_Depth 35: depth 10000.0000 (label 35) Starting Mol_Bond_Depth 36: depth 10000.0000 (label 36) Starting Mol_Bond_Depth 37: depth 10000.0000 (label 37) Starting Mol_Bond_Depth 38: depth 10000.0000 (label 38) Starting Mol_Bond_Depth 39: depth 10000.0000 (label 39) Starting Mol_Bond_Depth 40: depth 10000.0000 (label 40) Starting Mol_Bond_Depth 41: depth 10000.0000 (label 41) Starting Mol_Bond_Depth 42: depth 10000.0000 (label 42) Starting Mol_Bond_Depth 43: depth 10000.0000 (label 43) Starting Mol_Bond_Depth 44: depth 10000.0000 (label 44) Starting Mol_Bond_Depth 45: depth 10000.0000 (label 45) Starting Mol_Bond_Depth 46: depth 10000.0000 (label 46) Starting Mol_Bond_Depth 47: depth 10000.0000 (label 47) Starting Mol_Bond_Depth 48: depth 10000.0000 (label 48) Starting Mol_Bond_Depth 49: depth 10000.0000 (label 49) Starting Mol_Bond_Depth 50: depth 10000.0000 (label 50) Starting Mol_Bond_Depth 51: depth 10000.0000 (label 51) Starting Mol_Bond_Depth 52: depth 10000.0000 (label 52) Starting Mol_Bond_Depth 53: depth 10000.0000 (label 53) Starting Mol_Bond_Depth 54: depth 10000.0000 (label 54) Starting Mol_Bond_Depth 55: depth 10000.0000 (label 55) Starting Mol_Bond_Depth 56: depth 10000.0000 (label 56) Starting Mol_Bond_Depth 57: depth 10000.0000 (label 57) Sorted Mol_Bond_Depth 0: depth 0.0130 (label 13) Sorted Mol_Bond_Depth 1: depth 0.0290 (label 29) Sorted Mol_Bond_Depth 2: depth 3.0300 (label 30) Sorted Mol_Bond_Depth 3: depth 10000.0000 (label 4) Sorted Mol_Bond_Depth 4: depth 10000.0000 (label 5) Sorted Mol_Bond_Depth 5: depth 10000.0000 (label 6) Sorted Mol_Bond_Depth 6: depth 10000.0000 (label 7) Sorted Mol_Bond_Depth 7: depth 10000.0000 (label 8) Sorted Mol_Bond_Depth 8: depth 10000.0000 (label 9) Sorted Mol_Bond_Depth 9: depth 10000.0000 (label 10) Sorted Mol_Bond_Depth 10: depth 10000.0000 (label 11) Sorted Mol_Bond_Depth 11: depth 10000.0000 (label 12) Sorted Mol_Bond_Depth 12: depth 10000.0000 (label 2) Sorted Mol_Bond_Depth 13: depth 10000.0000 (label 14) Sorted Mol_Bond_Depth 14: depth 10000.0000 (label 15) Sorted Mol_Bond_Depth 15: depth 10000.0000 (label 16) Sorted Mol_Bond_Depth 16: depth 10000.0000 (label 17) Sorted Mol_Bond_Depth 17: depth 10000.0000 (label 18) Sorted Mol_Bond_Depth 18: depth 10000.0000 (label 19) Sorted Mol_Bond_Depth 19: depth 10000.0000 (label 20) Sorted Mol_Bond_Depth 20: depth 10000.0000 (label 21) Sorted Mol_Bond_Depth 21: depth 10000.0000 (label 22) Sorted Mol_Bond_Depth 22: depth 10000.0000 (label 23) Sorted Mol_Bond_Depth 23: depth 10000.0000 (label 24) Sorted Mol_Bond_Depth 24: depth 10000.0000 (label 25) Sorted Mol_Bond_Depth 25: depth 10000.0000 (label 26) Sorted Mol_Bond_Depth 26: depth 10000.0000 (label 27) Sorted Mol_Bond_Depth 27: depth 10000.0000 (label 28) Sorted Mol_Bond_Depth 28: depth 10000.0000 (label 1) Sorted Mol_Bond_Depth 29: depth 10000.0000 (label 3) Sorted Mol_Bond_Depth 30: depth 10000.0000 (label 31) Sorted Mol_Bond_Depth 31: depth 10000.0000 (label 32) Sorted Mol_Bond_Depth 32: depth 10000.0000 (label 33) Sorted Mol_Bond_Depth 33: depth 10000.0000 (label 34) Sorted Mol_Bond_Depth 34: depth 10000.0000 (label 35) Sorted Mol_Bond_Depth 35: depth 10000.0000 (label 36) Sorted Mol_Bond_Depth 36: depth 10000.0000 (label 37) Sorted Mol_Bond_Depth 37: depth 10000.0000 (label 38) Sorted Mol_Bond_Depth 38: depth 10000.0000 (label 39) Sorted Mol_Bond_Depth 39: depth 10000.0000 (label 40) Sorted Mol_Bond_Depth 40: depth 10000.0000 (label 41) Sorted Mol_Bond_Depth 41: depth 10000.0000 (label 42) Sorted Mol_Bond_Depth 42: depth 10000.0000 (label 43) Sorted Mol_Bond_Depth 43: depth 10000.0000 (label 44) Sorted Mol_Bond_Depth 44: depth 10000.0000 (label 45) Sorted Mol_Bond_Depth 45: depth 10000.0000 (label 46) Sorted Mol_Bond_Depth 46: depth 10000.0000 (label 47) Sorted Mol_Bond_Depth 47: depth 10000.0000 (label 48) Sorted Mol_Bond_Depth 48: depth 10000.0000 (label 49) Sorted Mol_Bond_Depth 49: depth 10000.0000 (label 50) Sorted Mol_Bond_Depth 50: depth 10000.0000 (label 51) Sorted Mol_Bond_Depth 51: depth 10000.0000 (label 52) Sorted Mol_Bond_Depth 52: depth 10000.0000 (label 53) Sorted Mol_Bond_Depth 53: depth 10000.0000 (label 54) Sorted Mol_Bond_Depth 54: depth 10000.0000 (label 55) Sorted Mol_Bond_Depth 55: depth 10000.0000 (label 56) Sorted Mol_Bond_Depth 56: depth 10000.0000 (label 57) Sorted Mol_Bond_Depth 57: depth 10000.0000 (label 0) Mol_Bond_Depth 0: bnum 13 Mol_Bond_Depth 1: bnum 29 Mol_Bond_Depth 2: bnum 30 DL-0: -1 to 200, 3 rot Bnum 13 depth 0: 10(C)-27(N) rotates Bnum 29 depth 1: 27(N)-28(C) rotates Bnum 30 depth 2: 27(N)-29(C) rotates Atom-1: depth 0 Atom-2: depth 0 Atom-3: depth 0 Atom-4: depth 0 Atom-5: depth 0 Atom-6: depth 0 Atom-7: depth 0 Atom-8: depth 0 Atom-9: depth 0 Atom-10: depth 0 Atom-11: depth 0 Atom-12: depth 0 Atom-13: depth 0 Atom-14: depth 0 Atom-15: depth 0 Atom-16: depth 0 Atom-17: depth 0 Atom-18: depth 0 Atom-19: depth 0 Atom-20: depth 0 Atom-21: depth 0 Atom-22: depth 0 Atom-23: depth 0 Atom-24: depth 0 Atom-25: depth 0 Atom-26: depth 0 Atom-27: depth 0 Atom-28: depth 0 Atom-29: depth 0 Atom-30: depth 0 Atom-31: depth 0 Atom-32: depth 0 Atom-33: depth 0 Atom-34: depth 0 Atom-35: depth 0 Atom-36: depth 0 Atom-37: depth 0 Atom-38: depth 0 Atom-39: depth 0 Atom-40: depth 0 Atom-41: depth 0 Atom-42: depth 0 Atom-43: depth 0 Atom-44: depth 0 Atom-45: depth 0 Atom-46: depth 0 Atom-47: depth 0 Atom-48: depth 0 Atom-49: depth 0 Atom-50: depth 0 Atom-51: depth 0 Atom-52: depth 0 Atom-53: depth 0 Atom-54: depth 2 Atom-55: depth 2 Atom-56: depth 2 ACONF (B13: nrot 6)(B29: nrot 12)(B30: nrot 12)Need 864 confs for each partial solution [0] Depth 0-->200: BS-000 09.46 --> 00.50 BS-001 09.33 --> 00.42 BS-002 09.08 --> -0.64 BS-003 09.37 --> -3.73 BS-004 08.97 --> -1.71 BS-005 09.02 --> -1.07 BS-006 09.34 --> -0.35 BS-007 09.42 --> 00.43 BS-008 09.02 --> -2.48 BS-009 08.70 --> -0.58 BS-010 08.48 --> -2.42 BS-011 08.47 --> -2.23 BS-012 09.46 --> -0.32 BS-013 09.04 --> -2.73 BS-014 08.98 --> -2.70 BS-015 08.46 --> -5.28 BS-016 08.90 --> -2.05 BS-017 08.38 --> -2.36 BS-018 09.52 --> 00.15 BS-019 09.46 --> -3.53 BS-020 08.87 --> -4.60 BS-021 09.02 --> -1.84 BS-022 08.24 --> -5.66 BS-023 08.33 --> -0.81 BS-024 08.99 --> -6.81 BS-025 09.37 --> -5.18 BS-026 08.75 --> -4.75 BS-027 08.40 --> -7.05 BS-028 08.22 --> -5.18 BS-029 08.30 --> -6.36 BS-030 09.19 --> -3.57 BS-031 09.29 --> -0.81 BS-032 08.73 --> -3.63 BS-033 08.41 --> -3.04 BS-034 08.23 --> -4.74 BS-035 08.47 --> -4.53 BS-036 09.45 --> -2.35 BS-037 09.08 --> -0.62 BS-038 08.63 --> -3.44 BS-039 08.47 --> -2.59 BS-040 08.35 --> -4.28 BS-041 08.81 --> -6.04 BS-042 09.52 --> -2.55 BS-043 09.04 --> -0.15 BS-044 08.56 --> -5.76 BS-045 08.61 --> -2.55 BS-046 08.59 --> -4.18 BS-047 09.15 --> -0.38 BS-048 09.43 --> -1.05 BS-049 09.07 --> -0.30 Final polishing: BS-000 00.50 --> 00.53 BS-001 00.42 --> 00.47 BS-002 -0.64 --> -0.55 BS-003 -3.73 --> -3.34 BS-004 -1.71 --> -0.21 BS-005 -1.07 --> -0.13 BS-006 -0.35 --> 00.27 BS-007 00.43 --> 00.43 BS-008 -2.48 --> -2.44 BS-009 -0.58 --> -0.16 BS-010 -2.42 --> -0.83 BS-011 -2.23 --> -0.08 BS-012 -0.32 --> 00.34 BS-013 -2.73 --> -2.73 BS-014 -2.70 --> -2.60 BS-015 -5.28 --> -3.49 BS-016 -2.05 --> -1.87 BS-017 -2.36 --> -0.13 BS-018 00.15 --> 00.51 BS-019 -3.53 --> -0.91 BS-020 -4.60 --> -2.19 BS-021 -1.84 --> -1.69 BS-022 -5.66 --> -4.87 BS-023 -0.81 --> -0.12 BS-024 -6.81 --> -0.53 BS-025 -5.18 --> -2.89 BS-026 -4.75 --> -3.31 BS-027 -7.05 --> -3.91 BS-028 -5.18 --> -4.87 BS-029 -6.36 --> -0.51 BS-030 -3.57 --> -2.78 BS-031 -0.81 --> 00.47 BS-032 -3.63 --> -3.47 BS-033 -3.04 --> -3.04 BS-034 -4.74 --> -2.59 BS-035 -4.53 --> -0.77 BS-036 -2.35 --> -0.44 BS-037 -0.62 --> 00.59 BS-038 -3.44 --> -3.24 BS-039 -2.59 --> -2.58 BS-040 -4.28 --> -4.17 BS-041 -6.04 --> -1.68 BS-042 -2.55 --> 00.48 BS-043 -0.15 --> 00.53 BS-044 -5.76 --> -3.36 BS-045 -2.55 --> -2.53 BS-046 -4.18 --> -2.58 BS-047 -0.38 --> 00.50 BS-048 -1.05 --> 00.39 BS-049 -0.30 --> 00.46 Returning from dock_to_fragment_depth: R_CL-0: 00.33 R_CL-1: -1.56 R_CL-2: -0.51 R_CL-3: -0.27 R_CL-4: 00.59 R_CL-5: 00.50 R_CL-6: -0.91 R_CL-7: -1.69 R_CL-8: -0.45 R_CL-9: 00.09 R_CL-10: -0.12 R_CL-11: -2.66 R_CL-12: -3.21 R_CL-13: -2.00 R_CL-14: -1.42 R_CL-15: 00.14 R_CL-16: -0.73 R_CL-17: -3.79 R_CL-18: -2.25 R_CL-19: -2.16 R_CL-20: -0.80 R_CL-21: -0.82 R_CL-22: -2.98 R_CL-23: -3.62 R_CL-24: -4.11 R_CL-25: -6.71 R_CL-26: -3.77 R_CL-27: 00.13 R_CL-28: -2.42 R_CL-29: -4.81 R_CL-30: -10.27 R_CL-31: -2.90 R_CL-32: -1.13 R_CL-33: -1.00 R_CL-34: -1.22 R_CL-35: -9.26 R_CL-36: -4.59 R_CL-37: -2.79 R_CL-38: -1.08 R_CL-39: -0.50 R_CL-40: -0.62 R_CL-41: -6.72 R_CL-42: -2.86 R_CL-43: -2.80 R_CL-44: -1.06 R_CL-45: -0.50 R_CL-46: -3.28 R_CL-47: -3.76 R_CL-48: -3.95 R_CL-49: -2.97 dock_to_fragment_depth: 55 total_conformers dock_to_fragments_iter: 55 total_conformers Times (total 7): search 0 align1 7 merge+chain 0 polish 0 Nconfs (final 55): 5 5 55 105 [ret_conf-0 0.33] [ret_conf-1 -1.56] [ret_conf-2 -0.51] [ret_conf-3 -0.27] [ret_conf-4 0.59] [ret_conf-5 0.50] [ret_conf-6 -0.91] [ret_conf-7 -1.69] [ret_conf-8 -0.45] [ret_conf-9 0.09] [ret_conf-10 -0.12] [ret_conf-11 -2.66] [ret_conf-12 -3.21] [ret_conf-13 -2.00] [ret_conf-14 -1.42] [ret_conf-15 0.14] [ret_conf-16 -0.73] [ret_conf-17 -3.79] [ret_conf-18 -2.25] [ret_conf-19 -2.16] [ret_conf-20 -0.80] [ret_conf-21 -0.82] [ret_conf-22 -2.98] [ret_conf-23 -3.62] [ret_conf-24 -4.11] [ret_conf-25 -6.71] [ret_conf-26 -3.77] [ret_conf-27 0.13] [ret_conf-28 -2.42] [ret_conf-29 -4.81] [ret_conf-30 -10.27] [ret_conf-31 -2.90] [ret_conf-32 -1.13] [ret_conf-33 -1.00] [ret_conf-34 -1.22] [ret_conf-35 -9.26] [ret_conf-36 -4.59] [ret_conf-37 -2.79] [ret_conf-38 -1.08] [ret_conf-39 -0.50] [ret_conf-40 -0.62] [ret_conf-41 -6.72] [ret_conf-42 -2.86] [ret_conf-43 -2.80] [ret_conf-44 -1.06] [ret_conf-45 -0.50] [ret_conf-46 -3.28] [ret_conf-47 -3.76] [ret_conf-48 -3.95] [ret_conf-49 -2.97] [ps 0.3](Fen 98.586 --> 93.054 [33])[ts 3.2] [ret_conf 3.19 --> 3.74] [ps -1.6](Fen 109.113 --> 97.907 [44])[ts 2.9] [ret_conf 2.85 --> 3.92] [ps -0.5](Fen 103.522 --> 97.892 [24])[ts 2.5] [ret_conf 2.51 --> 2.68] [ps -0.3](Fen 99.262 --> 93.342 [28])[ts 2.5] [ret_conf 2.47 --> 3.14] [ps 0.6](Fen 101.829 --> 95.936 [28])[ts 2.6] [ret_conf 2.58 --> 2.69] [ps 0.5](Fen 97.233 --> 93.691 [20])[ts 2.4] [ret_conf 2.40 --> 2.40] [ps -0.9](Fen 105.700 --> 95.668 [59])[ts 3.1] [ret_conf 3.12 --> 3.54] [ps -1.7](Fen 104.666 --> 99.171 [31])[ts 1.0] [ret_conf 0.96 --> 1.18] [ps -0.5](Fen 105.271 --> 97.865 [46])[ts 2.7] [ret_conf 2.68 --> 3.02] [ps 0.1](Fen 99.810 --> 93.847 [20])[ts 2.1] [ret_conf 2.09 --> 2.09] [ps -0.1](Fen 104.050 --> 98.037 [34])[ts 3.2] [ret_conf 3.16 --> 3.43] [ps -2.7](Fen 109.207 --> 96.490 [47])[ts 0.8] [ret_conf 0.80 --> 1.33] [ps -3.2](Fen 129.500 --> 97.773 [49])[ts 1.8] [ret_conf 1.77 --> 2.15] [ps -2.0](Fen 99.691 --> 96.214 [17])[ts -0.4] [ret_conf -0.35 --> -0.35] [ps -1.4](Fen 109.380 --> 96.554 [34])[ts 2.4] [ret_conf 2.41 --> 2.65] [ps 0.1](Fen 98.389 --> 93.411 [26])[ts 3.1] [ret_conf 3.10 --> 3.58] [ps -0.7](Fen 103.401 --> 94.974 [42])[ts 2.0] [ret_conf 2.03 --> 2.09] [ps -3.8](Fen 692.618 --> 96.690 [218])[ts 3.7] [ret_conf 3.68 --> 4.46] [ps -2.2](Fen 106.995 --> 100.687 [26])[ts -0.1] [ret_conf -0.09 --> 0.06] [ps -2.2](Fen 102.215 --> 96.259 [25])[ts -0.4] [ret_conf -0.36 --> 0.09] [ps -0.8](Fen 103.800 --> 94.757 [15])[ts 1.5] [ret_conf 1.53 --> 1.75] [ps -0.8](Fen 101.084 --> 93.529 [42])[ts 3.6] [ret_conf 3.64 --> 4.24] [ps -3.0](Fen 161.597 --> 99.884 [70])[ts -0.7] [ret_conf -0.73 --> 0.99] [ps -3.6](Fen 136.813 --> 99.093 [53])[ts 1.5] [ret_conf 1.51 --> 1.82] [ps -4.1](Fen 110.940 --> 98.058 [71])[ts 1.1] [ret_conf 1.12 --> 1.53] [ps -6.7](Fen 117.422 --> 105.228 [52])[ts -1.8] [ret_conf -1.78 --> 0.16] [ps -3.8](Fen 131.356 --> 100.726 [53])[ts 1.4] [ret_conf 1.39 --> 3.25] [ps 0.1](Fen 98.420 --> 93.572 [24])[ts 3.0] [ret_conf 2.99 --> 3.30] [ps -2.4](Fen 122.170 --> 97.035 [36])[ts 1.4] [ret_conf 1.44 --> 1.83] [ps -4.8](Fen 130.575 --> 100.351 [40])[ts 0.3] [ret_conf 0.26 --> 0.62] [ps -10.3](Fen 120.354 --> 99.804 [110])[ts -0.2] [ret_conf -0.20 --> 1.12] [ps -2.9](Fen 116.955 --> 98.749 [36])[ts 0.6] [ret_conf 0.60 --> 0.79] [ps -1.1](Fen 120.429 --> 96.380 [47])[ts 3.5] [ret_conf 3.50 --> 3.75] [ps -1.0](Fen 103.757 --> 93.561 [37])[ts 2.8] [ret_conf 2.76 --> 2.76] [ps -1.2](Fen 117.937 --> 97.087 [43])[ts 3.5] [ret_conf 3.49 --> 3.66] [ps -9.3](Fen 290.402 --> 99.831 [116])[ts 1.5] [ret_conf 1.49 --> 2.27] [ps -4.6](Fen 117.896 --> 103.750 [52])[ts -0.2] [ret_conf -0.24 --> 1.06] [ps -2.8](Fen 115.654 --> 98.044 [63])[ts 1.1] [ret_conf 1.11 --> 1.13] [ps -1.1](Fen 107.009 --> 93.665 [31])[ts 2.5] [ret_conf 2.52 --> 2.52] [ps -0.5](Fen 110.736 --> 96.539 [38])[ts 2.9] [ret_conf 2.88 --> 3.37] [ps -0.6](Fen 107.833 --> 96.129 [37])[ts 2.7] [ret_conf 2.71 --> 3.31] [ps -6.7](Fen 418.200 --> 96.215 [137])[ts 2.0] [ret_conf 1.98 --> 2.52] [ps -2.9](Fen 119.046 --> 99.327 [30])[ts 0.0] [ret_conf 0.05 --> 0.16] [ps -0.5](Fen 108.750 --> 95.940 [40])[ts 3.1] [ret_conf 3.05 --> 3.35] [ps -3.3](Fen 202.827 --> 102.645 [83])[ts 1.9] [ret_conf 1.87 --> 2.55] [ps -3.8](Fen 163.266 --> 99.947 [65])[ts 1.7] [ret_conf 1.67 --> 2.18] [ps -4.0](Fen 148.692 --> 104.968 [47])[ts -0.0] [ret_conf -0.00 --> -0.00] [ps -3.0](Fen 117.488 --> 99.208 [34])[ts -0.1] [ret_conf -0.15 --> 0.32] Protein (2E9V_opt): 8684 atoms Protomol Protomol: 606 atoms [Head_Fmol: 29 atoms] Fmol 0 Match 0: 29 [L-009(C) to F-001(C)] [L-007(C) to F-002(C)] [L-005(C) to F-003(C)] [L-006(C) to F-004(C)] [L-008(C) to F-005(C)] [L-010(C) to F-006(C)] [L-027(N) to F-007(N)] [L-011(Cl) to F-008(Cl)] [L-025(C) to F-009(C)] [L-026(N) to F-010(N)] [L-003(N) to F-011(N)] [L-001(C) to F-012(C)] [L-004(N) to F-013(N)] [L-002(O) to F-014(O)] [L-014(C) to F-015(C)] [L-012(N) to F-016(N)] [L-017(C) to F-017(C)] [L-015(C) to F-018(C)] [L-013(N) to F-019(N)] [L-016(C) to F-020(C)] [L-019(O) to F-021(O)] [L-020(C) to F-022(C)] [L-021(C) to F-023(C)] [L-022(C) to F-024(C)] [L-018(O) to F-025(O)] [L-023(C) to F-026(C)] [L-024(C) to F-027(C)] [L-029(C) to F-028(C)] [L-031(C) to F-029(C)] Fmol 0 Match 1: 29 [L-009(C) to F-001(C)] [L-007(C) to F-002(C)] [L-005(C) to F-003(C)] [L-006(C) to F-004(C)] [L-008(C) to F-005(C)] [L-010(C) to F-006(C)] [L-027(N) to F-007(N)] [L-011(Cl) to F-008(Cl)] [L-025(C) to F-009(C)] [L-026(N) to F-010(N)] [L-003(N) to F-011(N)] [L-001(C) to F-012(C)] [L-004(N) to F-013(N)] [L-002(O) to F-014(O)] [L-014(C) to F-015(C)] [L-012(N) to F-016(N)] [L-017(C) to F-017(C)] [L-015(C) to F-018(C)] [L-013(N) to F-019(N)] [L-016(C) to F-020(C)] [L-019(O) to F-021(O)] [L-020(C) to F-022(C)] [L-021(C) to F-023(C)] [L-022(C) to F-024(C)] [L-018(O) to F-025(O)] [L-023(C) to F-026(C)] [L-024(C) to F-027(C)] [L-028(C) to F-028(C)] [L-030(C) to F-029(C)] 2 total matches [dock_mol: -0.158](En 98.226 --> 98.199 [1])[dock_mol: -0.158 after min][dock_to_fragments: 10 total_conformers] [fmol 0, match 0, cpen 5.00, nmatch 29] [fmol 0, match 0] [dock_to_fragment_depth: 10 total_conformers] Starting Mol_Bond_Depth 0: depth 10000.0000 (label 0) Starting Mol_Bond_Depth 1: depth 10000.0000 (label 1) Starting Mol_Bond_Depth 2: depth 10000.0000 (label 2) Starting Mol_Bond_Depth 3: depth 10000.0000 (label 3) Starting Mol_Bond_Depth 4: depth 10000.0000 (label 4) Starting Mol_Bond_Depth 5: depth 10000.0000 (label 5) Starting Mol_Bond_Depth 6: depth 10000.0000 (label 6) Starting Mol_Bond_Depth 7: depth 10000.0000 (label 7) Starting Mol_Bond_Depth 8: depth 10000.0000 (label 8) Starting Mol_Bond_Depth 9: depth 10000.0000 (label 9) Starting Mol_Bond_Depth 10: depth 10000.0000 (label 10) Starting Mol_Bond_Depth 11: depth 10000.0000 (label 11) Starting Mol_Bond_Depth 12: depth 10000.0000 (label 12) Starting Mol_Bond_Depth 13: depth 0.0130 (label 13) Starting Mol_Bond_Depth 14: depth 10000.0000 (label 14) Starting Mol_Bond_Depth 15: depth 10000.0000 (label 15) Starting Mol_Bond_Depth 16: depth 10000.0000 (label 16) Starting Mol_Bond_Depth 17: depth 10000.0000 (label 17) Starting Mol_Bond_Depth 18: depth 10000.0000 (label 18) Starting Mol_Bond_Depth 19: depth 10000.0000 (label 19) Starting Mol_Bond_Depth 20: depth 10000.0000 (label 20) Starting Mol_Bond_Depth 21: depth 10000.0000 (label 21) Starting Mol_Bond_Depth 22: depth 10000.0000 (label 22) Starting Mol_Bond_Depth 23: depth 10000.0000 (label 23) Starting Mol_Bond_Depth 24: depth 10000.0000 (label 24) Starting Mol_Bond_Depth 25: depth 10000.0000 (label 25) Starting Mol_Bond_Depth 26: depth 10000.0000 (label 26) Starting Mol_Bond_Depth 27: depth 10000.0000 (label 27) Starting Mol_Bond_Depth 28: depth 10000.0000 (label 28) Starting Mol_Bond_Depth 29: depth 3.0290 (label 29) Starting Mol_Bond_Depth 30: depth 0.0300 (label 30) Starting Mol_Bond_Depth 31: depth 10000.0000 (label 31) Starting Mol_Bond_Depth 32: depth 10000.0000 (label 32) Starting Mol_Bond_Depth 33: depth 10000.0000 (label 33) Starting Mol_Bond_Depth 34: depth 10000.0000 (label 34) Starting Mol_Bond_Depth 35: depth 10000.0000 (label 35) Starting Mol_Bond_Depth 36: depth 10000.0000 (label 36) Starting Mol_Bond_Depth 37: depth 10000.0000 (label 37) Starting Mol_Bond_Depth 38: depth 10000.0000 (label 38) Starting Mol_Bond_Depth 39: depth 10000.0000 (label 39) Starting Mol_Bond_Depth 40: depth 10000.0000 (label 40) Starting Mol_Bond_Depth 41: depth 10000.0000 (label 41) Starting Mol_Bond_Depth 42: depth 10000.0000 (label 42) Starting Mol_Bond_Depth 43: depth 10000.0000 (label 43) Starting Mol_Bond_Depth 44: depth 10000.0000 (label 44) Starting Mol_Bond_Depth 45: depth 10000.0000 (label 45) Starting Mol_Bond_Depth 46: depth 10000.0000 (label 46) Starting Mol_Bond_Depth 47: depth 10000.0000 (label 47) Starting Mol_Bond_Depth 48: depth 10000.0000 (label 48) Starting Mol_Bond_Depth 49: depth 10000.0000 (label 49) Starting Mol_Bond_Depth 50: depth 10000.0000 (label 50) Starting Mol_Bond_Depth 51: depth 10000.0000 (label 51) Starting Mol_Bond_Depth 52: depth 10000.0000 (label 52) Starting Mol_Bond_Depth 53: depth 10000.0000 (label 53) Starting Mol_Bond_Depth 54: depth 10000.0000 (label 54) Starting Mol_Bond_Depth 55: depth 10000.0000 (label 55) Starting Mol_Bond_Depth 56: depth 10000.0000 (label 56) Starting Mol_Bond_Depth 57: depth 10000.0000 (label 57) Sorted Mol_Bond_Depth 0: depth 0.0130 (label 13) Sorted Mol_Bond_Depth 1: depth 0.0300 (label 30) Sorted Mol_Bond_Depth 2: depth 3.0290 (label 29) Sorted Mol_Bond_Depth 3: depth 10000.0000 (label 4) Sorted Mol_Bond_Depth 4: depth 10000.0000 (label 5) Sorted Mol_Bond_Depth 5: depth 10000.0000 (label 6) Sorted Mol_Bond_Depth 6: depth 10000.0000 (label 7) Sorted Mol_Bond_Depth 7: depth 10000.0000 (label 8) Sorted Mol_Bond_Depth 8: depth 10000.0000 (label 9) Sorted Mol_Bond_Depth 9: depth 10000.0000 (label 10) Sorted Mol_Bond_Depth 10: depth 10000.0000 (label 11) Sorted Mol_Bond_Depth 11: depth 10000.0000 (label 12) Sorted Mol_Bond_Depth 12: depth 10000.0000 (label 1) Sorted Mol_Bond_Depth 13: depth 10000.0000 (label 14) Sorted Mol_Bond_Depth 14: depth 10000.0000 (label 15) Sorted Mol_Bond_Depth 15: depth 10000.0000 (label 16) Sorted Mol_Bond_Depth 16: depth 10000.0000 (label 17) Sorted Mol_Bond_Depth 17: depth 10000.0000 (label 18) Sorted Mol_Bond_Depth 18: depth 10000.0000 (label 19) Sorted Mol_Bond_Depth 19: depth 10000.0000 (label 20) Sorted Mol_Bond_Depth 20: depth 10000.0000 (label 21) Sorted Mol_Bond_Depth 21: depth 10000.0000 (label 22) Sorted Mol_Bond_Depth 22: depth 10000.0000 (label 23) Sorted Mol_Bond_Depth 23: depth 10000.0000 (label 24) Sorted Mol_Bond_Depth 24: depth 10000.0000 (label 25) Sorted Mol_Bond_Depth 25: depth 10000.0000 (label 26) Sorted Mol_Bond_Depth 26: depth 10000.0000 (label 27) Sorted Mol_Bond_Depth 27: depth 10000.0000 (label 28) Sorted Mol_Bond_Depth 28: depth 10000.0000 (label 3) Sorted Mol_Bond_Depth 29: depth 10000.0000 (label 2) Sorted Mol_Bond_Depth 30: depth 10000.0000 (label 31) Sorted Mol_Bond_Depth 31: depth 10000.0000 (label 32) Sorted Mol_Bond_Depth 32: depth 10000.0000 (label 33) Sorted Mol_Bond_Depth 33: depth 10000.0000 (label 34) Sorted Mol_Bond_Depth 34: depth 10000.0000 (label 35) Sorted Mol_Bond_Depth 35: depth 10000.0000 (label 36) Sorted Mol_Bond_Depth 36: depth 10000.0000 (label 37) Sorted Mol_Bond_Depth 37: depth 10000.0000 (label 38) Sorted Mol_Bond_Depth 38: depth 10000.0000 (label 39) Sorted Mol_Bond_Depth 39: depth 10000.0000 (label 40) Sorted Mol_Bond_Depth 40: depth 10000.0000 (label 41) Sorted Mol_Bond_Depth 41: depth 10000.0000 (label 42) Sorted Mol_Bond_Depth 42: depth 10000.0000 (label 43) Sorted Mol_Bond_Depth 43: depth 10000.0000 (label 44) Sorted Mol_Bond_Depth 44: depth 10000.0000 (label 45) Sorted Mol_Bond_Depth 45: depth 10000.0000 (label 46) Sorted Mol_Bond_Depth 46: depth 10000.0000 (label 47) Sorted Mol_Bond_Depth 47: depth 10000.0000 (label 48) Sorted Mol_Bond_Depth 48: depth 10000.0000 (label 49) Sorted Mol_Bond_Depth 49: depth 10000.0000 (label 50) Sorted Mol_Bond_Depth 50: depth 10000.0000 (label 51) Sorted Mol_Bond_Depth 51: depth 10000.0000 (label 52) Sorted Mol_Bond_Depth 52: depth 10000.0000 (label 53) Sorted Mol_Bond_Depth 53: depth 10000.0000 (label 54) Sorted Mol_Bond_Depth 54: depth 10000.0000 (label 55) Sorted Mol_Bond_Depth 55: depth 10000.0000 (label 56) Sorted Mol_Bond_Depth 56: depth 10000.0000 (label 57) Sorted Mol_Bond_Depth 57: depth 10000.0000 (label 0) Mol_Bond_Depth 0: bnum 13 Mol_Bond_Depth 1: bnum 30 Mol_Bond_Depth 2: bnum 29 DL-0: -1 to 200, 3 rot Bnum 13 depth 0: 10(C)-27(N) rotates Bnum 29 depth 2: 27(N)-28(C) rotates Bnum 30 depth 1: 27(N)-29(C) rotates Atom-1: depth 0 Atom-2: depth 0 Atom-3: depth 0 Atom-4: depth 0 Atom-5: depth 0 Atom-6: depth 0 Atom-7: depth 0 Atom-8: depth 0 Atom-9: depth 0 Atom-10: depth 0 Atom-11: depth 0 Atom-12: depth 0 Atom-13: depth 0 Atom-14: depth 0 Atom-15: depth 0 Atom-16: depth 0 Atom-17: depth 0 Atom-18: depth 0 Atom-19: depth 0 Atom-20: depth 0 Atom-21: depth 0 Atom-22: depth 0 Atom-23: depth 0 Atom-24: depth 0 Atom-25: depth 0 Atom-26: depth 0 Atom-27: depth 0 Atom-28: depth 0 Atom-29: depth 0 Atom-30: depth 0 Atom-31: depth 0 Atom-32: depth 0 Atom-33: depth 0 Atom-34: depth 0 Atom-35: depth 0 Atom-36: depth 0 Atom-37: depth 0 Atom-38: depth 0 Atom-39: depth 0 Atom-40: depth 0 Atom-41: depth 0 Atom-42: depth 0 Atom-43: depth 0 Atom-44: depth 0 Atom-45: depth 0 Atom-46: depth 0 Atom-47: depth 0 Atom-48: depth 0 Atom-49: depth 0 Atom-50: depth 0 Atom-51: depth 2 Atom-52: depth 2 Atom-53: depth 2 Atom-54: depth 0 Atom-55: depth 0 Atom-56: depth 0 ACONF (B13: nrot 6)(B29: nrot 12)(B30: nrot 12)Need 864 confs for each partial solution [0] Depth 0-->200: BS-000 09.04 --> -2.05 BS-001 08.76 --> 00.07 BS-002 07.74 --> -1.14 BS-003 07.97 --> -0.50 BS-004 08.09 --> -1.02 BS-005 07.78 --> -2.78 BS-006 07.69 --> -1.38 BS-007 08.71 --> -1.70 BS-008 07.50 --> -0.49 BS-009 08.02 --> -0.06 BS-010 08.21 --> -0.20 BS-011 07.73 --> -2.54 BS-012 08.33 --> -3.20 BS-013 08.41 --> -2.00 BS-014 08.02 --> -0.60 BS-015 08.51 --> 00.14 BS-016 08.11 --> -0.81 BS-017 08.26 --> -3.86 BS-018 08.98 --> -3.08 BS-019 08.51 --> -2.26 BS-020 08.76 --> -0.79 BS-021 08.64 --> 00.27 BS-022 08.04 --> -2.97 BS-023 08.47 --> -3.67 BS-024 08.25 --> -4.24 BS-025 08.67 --> -6.87 BS-026 08.37 --> -3.62 BS-027 08.18 --> 00.16 BS-028 07.76 --> -2.33 BS-029 08.73 --> -4.93 BS-030 08.21 --> -10.22 BS-031 08.59 --> -2.81 BS-032 08.51 --> -1.09 BS-033 08.08 --> -0.97 BS-034 08.17 --> -0.74 BS-035 07.96 --> -7.07 BS-036 08.14 --> -4.25 BS-037 08.64 --> -2.78 BS-038 08.61 --> -0.97 BS-039 08.36 --> -0.50 BS-040 08.00 --> -0.69 BS-041 07.76 --> -4.18 BS-042 08.20 --> -4.08 BS-043 08.63 --> -2.83 BS-044 08.90 --> -0.83 BS-045 08.33 --> -0.50 BS-046 08.07 --> -3.20 BS-047 08.21 --> -3.81 BS-048 08.31 --> -3.90 BS-049 08.62 --> -2.96 Final polishing: BS-000 -2.05 --> -2.00 BS-001 00.07 --> 00.14 BS-002 -1.14 --> -0.43 BS-003 -0.50 --> -0.11 BS-004 -1.02 --> 00.14 BS-005 -2.78 --> -2.44 BS-006 -1.38 --> -0.57 BS-007 -1.70 --> -1.65 BS-008 -0.49 --> -0.42 BS-009 -0.06 --> 00.11 BS-010 -0.20 --> -0.14 BS-011 -2.54 --> -2.43 BS-012 -3.20 --> -3.15 BS-013 -2.00 --> -1.91 BS-014 -0.60 --> -0.60 BS-015 00.14 --> 00.33 BS-016 -0.81 --> -0.69 BS-017 -3.86 --> -2.74 BS-018 -3.08 --> -2.13 BS-019 -2.26 --> -2.01 BS-020 -0.79 --> -0.68 BS-021 00.27 --> 00.29 BS-022 -2.97 --> -2.09 BS-023 -3.67 --> -3.44 BS-024 -4.24 --> -1.91 BS-025 -6.87 --> -3.61 BS-026 -3.62 --> -0.27 BS-027 00.16 --> 00.33 BS-028 -2.33 --> -2.06 BS-029 -4.93 --> -2.64 BS-030 -10.22 --> -4.56 BS-031 -2.81 --> -2.77 BS-032 -1.09 --> -0.73 BS-033 -0.97 --> -0.70 BS-034 -0.74 --> -0.50 BS-035 -7.07 --> -2.83 BS-036 -4.25 --> -2.78 BS-037 -2.78 --> -2.73 BS-038 -0.97 --> -0.81 BS-039 -0.50 --> -0.28 BS-040 -0.69 --> -0.54 BS-041 -4.18 --> -2.82 BS-042 -4.08 --> -2.78 BS-043 -2.83 --> -2.77 BS-044 -0.83 --> -0.73 BS-045 -0.50 --> -0.36 BS-046 -3.20 --> -2.29 BS-047 -3.81 --> -3.58 BS-048 -3.90 --> -2.04 BS-049 -2.96 --> -2.77 Returning from dock_to_fragment_depth: R_CL-0: 00.33 R_CL-1: 00.33 R_CL-2: -1.14 R_CL-3: -0.50 R_CL-4: -1.02 R_CL-5: -2.04 R_CL-6: -1.38 R_CL-7: -1.70 R_CL-8: -0.49 R_CL-9: -0.06 R_CL-10: -0.20 R_CL-11: -2.54 R_CL-12: -3.20 R_CL-13: -2.00 R_CL-14: -0.60 R_CL-15: 00.14 R_CL-16: -0.81 R_CL-17: -3.86 R_CL-18: -3.08 R_CL-19: -2.26 R_CL-20: -0.79 R_CL-21: 00.27 R_CL-22: -2.97 R_CL-23: -3.67 R_CL-24: -4.24 R_CL-25: -6.87 R_CL-26: -3.62 R_CL-27: 00.16 R_CL-28: -2.33 R_CL-29: -4.93 R_CL-30: -10.22 R_CL-31: -2.81 R_CL-32: -1.09 R_CL-33: -0.97 R_CL-34: -0.74 R_CL-35: -7.07 R_CL-36: -4.25 R_CL-37: -2.78 R_CL-38: -0.97 R_CL-39: -0.50 R_CL-40: -0.69 R_CL-41: -4.18 R_CL-42: -4.08 R_CL-43: -2.83 R_CL-44: -0.83 R_CL-45: -0.50 R_CL-46: -3.20 R_CL-47: -3.81 R_CL-48: -3.90 R_CL-49: -2.96 dock_to_fragment_depth: 60 total_conformers [fmol 0, match 1, cpen 5.00, nmatch 29] [fmol 0, match 1] [dock_to_fragment_depth: 60 total_conformers] Starting Mol_Bond_Depth 0: depth 10000.0000 (label 0) Starting Mol_Bond_Depth 1: depth 10000.0000 (label 1) Starting Mol_Bond_Depth 2: depth 10000.0000 (label 2) Starting Mol_Bond_Depth 3: depth 10000.0000 (label 3) Starting Mol_Bond_Depth 4: depth 10000.0000 (label 4) Starting Mol_Bond_Depth 5: depth 10000.0000 (label 5) Starting Mol_Bond_Depth 6: depth 10000.0000 (label 6) Starting Mol_Bond_Depth 7: depth 10000.0000 (label 7) Starting Mol_Bond_Depth 8: depth 10000.0000 (label 8) Starting Mol_Bond_Depth 9: depth 10000.0000 (label 9) Starting Mol_Bond_Depth 10: depth 10000.0000 (label 10) Starting Mol_Bond_Depth 11: depth 10000.0000 (label 11) Starting Mol_Bond_Depth 12: depth 10000.0000 (label 12) Starting Mol_Bond_Depth 13: depth 0.0130 (label 13) Starting Mol_Bond_Depth 14: depth 10000.0000 (label 14) Starting Mol_Bond_Depth 15: depth 10000.0000 (label 15) Starting Mol_Bond_Depth 16: depth 10000.0000 (label 16) Starting Mol_Bond_Depth 17: depth 10000.0000 (label 17) Starting Mol_Bond_Depth 18: depth 10000.0000 (label 18) Starting Mol_Bond_Depth 19: depth 10000.0000 (label 19) Starting Mol_Bond_Depth 20: depth 10000.0000 (label 20) Starting Mol_Bond_Depth 21: depth 10000.0000 (label 21) Starting Mol_Bond_Depth 22: depth 10000.0000 (label 22) Starting Mol_Bond_Depth 23: depth 10000.0000 (label 23) Starting Mol_Bond_Depth 24: depth 10000.0000 (label 24) Starting Mol_Bond_Depth 25: depth 10000.0000 (label 25) Starting Mol_Bond_Depth 26: depth 10000.0000 (label 26) Starting Mol_Bond_Depth 27: depth 10000.0000 (label 27) Starting Mol_Bond_Depth 28: depth 10000.0000 (label 28) Starting Mol_Bond_Depth 29: depth 0.0290 (label 29) Starting Mol_Bond_Depth 30: depth 3.0300 (label 30) Starting Mol_Bond_Depth 31: depth 10000.0000 (label 31) Starting Mol_Bond_Depth 32: depth 10000.0000 (label 32) Starting Mol_Bond_Depth 33: depth 10000.0000 (label 33) Starting Mol_Bond_Depth 34: depth 10000.0000 (label 34) Starting Mol_Bond_Depth 35: depth 10000.0000 (label 35) Starting Mol_Bond_Depth 36: depth 10000.0000 (label 36) Starting Mol_Bond_Depth 37: depth 10000.0000 (label 37) Starting Mol_Bond_Depth 38: depth 10000.0000 (label 38) Starting Mol_Bond_Depth 39: depth 10000.0000 (label 39) Starting Mol_Bond_Depth 40: depth 10000.0000 (label 40) Starting Mol_Bond_Depth 41: depth 10000.0000 (label 41) Starting Mol_Bond_Depth 42: depth 10000.0000 (label 42) Starting Mol_Bond_Depth 43: depth 10000.0000 (label 43) Starting Mol_Bond_Depth 44: depth 10000.0000 (label 44) Starting Mol_Bond_Depth 45: depth 10000.0000 (label 45) Starting Mol_Bond_Depth 46: depth 10000.0000 (label 46) Starting Mol_Bond_Depth 47: depth 10000.0000 (label 47) Starting Mol_Bond_Depth 48: depth 10000.0000 (label 48) Starting Mol_Bond_Depth 49: depth 10000.0000 (label 49) Starting Mol_Bond_Depth 50: depth 10000.0000 (label 50) Starting Mol_Bond_Depth 51: depth 10000.0000 (label 51) Starting Mol_Bond_Depth 52: depth 10000.0000 (label 52) Starting Mol_Bond_Depth 53: depth 10000.0000 (label 53) Starting Mol_Bond_Depth 54: depth 10000.0000 (label 54) Starting Mol_Bond_Depth 55: depth 10000.0000 (label 55) Starting Mol_Bond_Depth 56: depth 10000.0000 (label 56) Starting Mol_Bond_Depth 57: depth 10000.0000 (label 57) Sorted Mol_Bond_Depth 0: depth 0.0130 (label 13) Sorted Mol_Bond_Depth 1: depth 0.0290 (label 29) Sorted Mol_Bond_Depth 2: depth 3.0300 (label 30) Sorted Mol_Bond_Depth 3: depth 10000.0000 (label 4) Sorted Mol_Bond_Depth 4: depth 10000.0000 (label 5) Sorted Mol_Bond_Depth 5: depth 10000.0000 (label 6) Sorted Mol_Bond_Depth 6: depth 10000.0000 (label 7) Sorted Mol_Bond_Depth 7: depth 10000.0000 (label 8) Sorted Mol_Bond_Depth 8: depth 10000.0000 (label 9) Sorted Mol_Bond_Depth 9: depth 10000.0000 (label 10) Sorted Mol_Bond_Depth 10: depth 10000.0000 (label 11) Sorted Mol_Bond_Depth 11: depth 10000.0000 (label 12) Sorted Mol_Bond_Depth 12: depth 10000.0000 (label 2) Sorted Mol_Bond_Depth 13: depth 10000.0000 (label 14) Sorted Mol_Bond_Depth 14: depth 10000.0000 (label 15) Sorted Mol_Bond_Depth 15: depth 10000.0000 (label 16) Sorted Mol_Bond_Depth 16: depth 10000.0000 (label 17) Sorted Mol_Bond_Depth 17: depth 10000.0000 (label 18) Sorted Mol_Bond_Depth 18: depth 10000.0000 (label 19) Sorted Mol_Bond_Depth 19: depth 10000.0000 (label 20) Sorted Mol_Bond_Depth 20: depth 10000.0000 (label 21) Sorted Mol_Bond_Depth 21: depth 10000.0000 (label 22) Sorted Mol_Bond_Depth 22: depth 10000.0000 (label 23) Sorted Mol_Bond_Depth 23: depth 10000.0000 (label 24) Sorted Mol_Bond_Depth 24: depth 10000.0000 (label 25) Sorted Mol_Bond_Depth 25: depth 10000.0000 (label 26) Sorted Mol_Bond_Depth 26: depth 10000.0000 (label 27) Sorted Mol_Bond_Depth 27: depth 10000.0000 (label 28) Sorted Mol_Bond_Depth 28: depth 10000.0000 (label 1) Sorted Mol_Bond_Depth 29: depth 10000.0000 (label 3) Sorted Mol_Bond_Depth 30: depth 10000.0000 (label 31) Sorted Mol_Bond_Depth 31: depth 10000.0000 (label 32) Sorted Mol_Bond_Depth 32: depth 10000.0000 (label 33) Sorted Mol_Bond_Depth 33: depth 10000.0000 (label 34) Sorted Mol_Bond_Depth 34: depth 10000.0000 (label 35) Sorted Mol_Bond_Depth 35: depth 10000.0000 (label 36) Sorted Mol_Bond_Depth 36: depth 10000.0000 (label 37) Sorted Mol_Bond_Depth 37: depth 10000.0000 (label 38) Sorted Mol_Bond_Depth 38: depth 10000.0000 (label 39) Sorted Mol_Bond_Depth 39: depth 10000.0000 (label 40) Sorted Mol_Bond_Depth 40: depth 10000.0000 (label 41) Sorted Mol_Bond_Depth 41: depth 10000.0000 (label 42) Sorted Mol_Bond_Depth 42: depth 10000.0000 (label 43) Sorted Mol_Bond_Depth 43: depth 10000.0000 (label 44) Sorted Mol_Bond_Depth 44: depth 10000.0000 (label 45) Sorted Mol_Bond_Depth 45: depth 10000.0000 (label 46) Sorted Mol_Bond_Depth 46: depth 10000.0000 (label 47) Sorted Mol_Bond_Depth 47: depth 10000.0000 (label 48) Sorted Mol_Bond_Depth 48: depth 10000.0000 (label 49) Sorted Mol_Bond_Depth 49: depth 10000.0000 (label 50) Sorted Mol_Bond_Depth 50: depth 10000.0000 (label 51) Sorted Mol_Bond_Depth 51: depth 10000.0000 (label 52) Sorted Mol_Bond_Depth 52: depth 10000.0000 (label 53) Sorted Mol_Bond_Depth 53: depth 10000.0000 (label 54) Sorted Mol_Bond_Depth 54: depth 10000.0000 (label 55) Sorted Mol_Bond_Depth 55: depth 10000.0000 (label 56) Sorted Mol_Bond_Depth 56: depth 10000.0000 (label 57) Sorted Mol_Bond_Depth 57: depth 10000.0000 (label 0) Mol_Bond_Depth 0: bnum 13 Mol_Bond_Depth 1: bnum 29 Mol_Bond_Depth 2: bnum 30 DL-0: -1 to 200, 3 rot Bnum 13 depth 0: 10(C)-27(N) rotates Bnum 29 depth 1: 27(N)-28(C) rotates Bnum 30 depth 2: 27(N)-29(C) rotates Atom-1: depth 0 Atom-2: depth 0 Atom-3: depth 0 Atom-4: depth 0 Atom-5: depth 0 Atom-6: depth 0 Atom-7: depth 0 Atom-8: depth 0 Atom-9: depth 0 Atom-10: depth 0 Atom-11: depth 0 Atom-12: depth 0 Atom-13: depth 0 Atom-14: depth 0 Atom-15: depth 0 Atom-16: depth 0 Atom-17: depth 0 Atom-18: depth 0 Atom-19: depth 0 Atom-20: depth 0 Atom-21: depth 0 Atom-22: depth 0 Atom-23: depth 0 Atom-24: depth 0 Atom-25: depth 0 Atom-26: depth 0 Atom-27: depth 0 Atom-28: depth 0 Atom-29: depth 0 Atom-30: depth 0 Atom-31: depth 0 Atom-32: depth 0 Atom-33: depth 0 Atom-34: depth 0 Atom-35: depth 0 Atom-36: depth 0 Atom-37: depth 0 Atom-38: depth 0 Atom-39: depth 0 Atom-40: depth 0 Atom-41: depth 0 Atom-42: depth 0 Atom-43: depth 0 Atom-44: depth 0 Atom-45: depth 0 Atom-46: depth 0 Atom-47: depth 0 Atom-48: depth 0 Atom-49: depth 0 Atom-50: depth 0 Atom-51: depth 0 Atom-52: depth 0 Atom-53: depth 0 Atom-54: depth 2 Atom-55: depth 2 Atom-56: depth 2 ACONF (B13: nrot 6)(B29: nrot 12)(B30: nrot 12)Need 864 confs for each partial solution [0] Depth 0-->200: BS-000 09.54 --> -5.73 BS-001 08.54 --> -0.38 BS-002 09.47 --> -2.55 BS-003 08.33 --> -14.19 BS-004 07.40 --> -2.10 BS-005 07.32 --> -0.32 BS-006 08.30 --> -0.35 BS-007 07.90 --> -0.79 BS-008 07.87 --> -2.73 BS-009 07.70 --> -0.92 BS-010 07.66 --> -2.44 BS-011 07.85 --> -2.62 BS-012 08.26 --> -0.32 BS-013 08.54 --> -2.77 BS-014 08.20 --> -2.81 BS-015 08.24 --> -3.59 BS-016 08.31 --> -2.40 BS-017 07.87 --> -1.94 BS-018 08.84 --> 00.36 BS-019 08.08 --> -2.73 BS-020 08.47 --> -4.28 BS-021 08.41 --> -1.77 BS-022 08.85 --> -5.06 BS-023 07.82 --> -0.88 BS-024 07.88 --> -6.83 BS-025 08.16 --> -11.34 BS-026 08.40 --> -4.32 BS-027 09.62 --> -7.03 BS-028 08.52 --> -5.06 BS-029 07.89 --> -6.38 BS-030 08.01 --> -3.61 BS-031 08.25 --> -0.81 BS-032 08.48 --> -3.59 BS-033 09.64 --> -3.45 BS-034 08.27 --> -4.05 BS-035 07.36 --> -4.51 BS-036 07.90 --> -2.41 BS-037 08.34 --> -0.65 BS-038 08.35 --> -3.52 BS-039 09.42 --> -2.53 BS-040 08.54 --> -4.31 BS-041 07.37 --> -3.08 BS-042 08.00 --> -2.10 BS-043 08.22 --> -0.60 BS-044 08.20 --> -3.61 BS-045 09.57 --> -2.81 BS-046 08.35 --> -3.52 BS-047 07.54 --> -0.41 BS-048 07.98 --> -1.12 BS-049 08.28 --> 00.24 Final polishing: BS-000 -5.73 --> -2.24 BS-001 -0.38 --> -0.27 BS-002 -2.55 --> -2.53 BS-003 -14.19 --> -9.86 BS-004 -2.10 --> -0.15 BS-005 -0.32 --> -0.26 BS-006 -0.35 --> -0.04 BS-007 -0.79 --> 00.39 BS-008 -2.73 --> -2.62 BS-009 -0.92 --> -0.18 BS-010 -2.44 --> -0.83 BS-011 -2.62 --> -0.40 BS-012 -0.32 --> 00.21 BS-013 -2.77 --> -2.75 BS-014 -2.81 --> -2.67 BS-015 -3.59 --> -3.45 BS-016 -2.40 --> -1.97 BS-017 -1.94 --> -0.31 BS-018 00.36 --> 00.47 BS-019 -2.73 --> -0.76 BS-020 -4.28 --> -2.52 BS-021 -1.77 --> -1.72 BS-022 -5.06 --> -4.95 BS-023 -0.88 --> -0.29 BS-024 -6.83 --> -3.63 BS-025 -11.34 --> -4.43 BS-026 -4.32 --> -3.10 BS-027 -7.03 --> -4.38 BS-028 -5.06 --> -4.94 BS-029 -6.38 --> 00.02 BS-030 -3.61 --> -2.49 BS-031 -0.81 --> 00.41 BS-032 -3.59 --> -3.36 BS-033 -3.45 --> -3.06 BS-034 -4.05 --> -2.44 BS-035 -4.51 --> -0.66 BS-036 -2.41 --> -0.61 BS-037 -0.65 --> 00.38 BS-038 -3.52 --> -3.35 BS-039 -2.53 --> -2.50 BS-040 -4.31 --> -3.70 BS-041 -3.08 --> -2.46 BS-042 -2.10 --> 00.13 BS-043 -0.60 --> 00.53 BS-044 -3.61 --> -3.36 BS-045 -2.81 --> -2.51 BS-046 -3.52 --> -2.30 BS-047 -0.41 --> 00.55 BS-048 -1.12 --> 00.57 BS-049 00.24 --> 00.54 Returning from dock_to_fragment_depth: R_CL-0: 00.33 R_CL-1: 00.33 R_CL-2: -1.14 R_CL-3: -0.50 R_CL-4: 00.57 R_CL-5: -0.32 R_CL-6: -1.38 R_CL-7: -1.70 R_CL-8: -0.49 R_CL-9: -0.06 R_CL-10: -0.20 R_CL-11: -2.54 R_CL-12: -3.20 R_CL-13: -2.00 R_CL-14: -0.60 R_CL-15: 00.14 R_CL-16: -0.81 R_CL-17: -3.86 R_CL-18: -3.08 R_CL-19: -2.26 R_CL-20: -0.79 R_CL-21: 00.27 R_CL-22: -2.97 R_CL-23: -3.67 R_CL-24: -4.24 R_CL-25: -6.87 R_CL-26: -3.62 R_CL-27: 00.16 R_CL-28: -2.33 R_CL-29: -4.93 R_CL-30: -10.22 R_CL-31: -2.81 R_CL-32: -1.09 R_CL-33: -0.97 R_CL-34: -0.74 R_CL-35: -7.07 R_CL-36: -4.25 R_CL-37: -2.78 R_CL-38: -0.97 R_CL-39: -0.50 R_CL-40: -0.69 R_CL-41: -4.18 R_CL-42: -4.08 R_CL-43: -2.83 R_CL-44: -0.83 R_CL-45: -0.50 R_CL-46: -3.20 R_CL-47: -3.81 R_CL-48: -3.90 R_CL-49: -2.96 dock_to_fragment_depth: 60 total_conformers dock_to_fragments_iter: 60 total_conformers Times (total 7): search 0 align1 7 merge+chain 0 polish 0 Nconfs (final 60): 10 10 60 110 [ret_conf-0 0.33] [ret_conf-1 0.33] [ret_conf-2 -1.14] [ret_conf-3 -0.50] [ret_conf-4 0.57] [ret_conf-5 -0.32] [ret_conf-6 -1.38] [ret_conf-7 -1.70] [ret_conf-8 -0.49] [ret_conf-9 -0.06] [ret_conf-10 -0.20] [ret_conf-11 -2.54] [ret_conf-12 -3.20] [ret_conf-13 -2.00] [ret_conf-14 -0.60] [ret_conf-15 0.14] [ret_conf-16 -0.81] [ret_conf-17 -3.86] [ret_conf-18 -3.08] [ret_conf-19 -2.26] [ret_conf-20 -0.79] [ret_conf-21 0.27] [ret_conf-22 -2.97] [ret_conf-23 -3.67] [ret_conf-24 -4.24] [ret_conf-25 -6.87] [ret_conf-26 -3.62] [ret_conf-27 0.16] [ret_conf-28 -2.33] [ret_conf-29 -4.93] [ret_conf-30 -10.22] [ret_conf-31 -2.81] [ret_conf-32 -1.09] [ret_conf-33 -0.97] [ret_conf-34 -0.74] [ret_conf-35 -7.07] [ret_conf-36 -4.25] [ret_conf-37 -2.78] [ret_conf-38 -0.97] [ret_conf-39 -0.50] [ret_conf-40 -0.69] [ret_conf-41 -4.18] [ret_conf-42 -4.08] [ret_conf-43 -2.83] [ret_conf-44 -0.83] [ret_conf-45 -0.50] [ret_conf-46 -3.20] [ret_conf-47 -3.81] [ret_conf-48 -3.90] [ret_conf-49 -2.96] [ps 0.3](Fen 98.468 --> 92.460 [40])[ts 3.7] [ret_conf 3.73 --> 4.17] [ps -1.1](Fen 123.182 --> 99.353 [53])[ts 3.2] [ret_conf 3.20 --> 3.71] [ps -0.5](Fen 98.277 --> 93.754 [38])[ts 2.9] [ret_conf 2.86 --> 3.25] [ps 0.6](Fen 101.548 --> 96.145 [24])[ts 2.3] [ret_conf 2.28 --> 2.59] [ps -0.3](Fen 103.686 --> 97.771 [22])[ts 2.4] [ret_conf 2.41 --> 2.53] [ps -1.4](Fen 124.031 --> 98.827 [48])[ts 2.1] [ret_conf 2.14 --> 3.64] [ps -1.7](Fen 104.483 --> 98.298 [45])[ts 1.3] [ret_conf 1.27 --> 1.70] [ps -0.5](Fen 105.337 --> 99.367 [20])[ts 1.3] [ret_conf 1.28 --> 1.59] [ps -0.1](Fen 100.647 --> 92.247 [46])[ts 3.7] [ret_conf 3.70 --> 3.79] [ps -0.2](Fen 103.905 --> 97.685 [34])[ts 3.2] [ret_conf 3.20 --> 3.55] [ps -2.5](Fen 110.221 --> 97.228 [44])[ts 0.9] [ret_conf 0.94 --> 1.46] [ps -3.2](Fen 131.166 --> 98.020 [50])[ts 1.8] [ret_conf 1.78 --> 2.22] [ps -2.0](Fen 100.404 --> 95.024 [47])[ts 0.9] [ret_conf 0.88 --> 1.29] [ps -0.6](Fen 103.595 --> 96.266 [34])[ts 2.7] [ret_conf 2.67 --> 3.00] [ps 0.1](Fen 98.434 --> 93.386 [26])[ts 3.1] [ret_conf 3.10 --> 3.59] [ps -0.8](Fen 103.918 --> 94.832 [46])[ts 2.3] [ret_conf 2.28 --> 2.49] [ps -3.9](Fen 642.260 --> 99.391 [193])[ts 0.7] [ret_conf 0.73 --> 1.62] [ps -3.1](Fen 117.919 --> 102.339 [25])[ts -1.0] [ret_conf -1.02 --> -0.67] [ps -2.3](Fen 102.780 --> 95.374 [41])[ts 0.7] [ret_conf 0.69 --> 1.07] [ps -0.8](Fen 103.753 --> 93.049 [42])[ts 3.2] [ret_conf 3.21 --> 3.31] [ps -3.0](Fen 164.999 --> 99.296 [81])[ts -0.5] [ret_conf -0.53 --> 1.00] [ps -3.7](Fen 133.999 --> 98.763 [53])[ts 1.5] [ret_conf 1.54 --> 1.74] [ps -4.2](Fen 108.376 --> 98.525 [44])[ts 0.7] [ret_conf 0.74 --> 1.29] [ps -6.9](Fen 117.981 --> 105.417 [50])[ts -2.1] [ret_conf -2.11 --> -0.04] [ps -3.6](Fen 126.104 --> 99.900 [54])[ts 1.4] [ret_conf 1.41 --> 3.08] [ps 0.2](Fen 98.314 --> 93.505 [25])[ts 3.0] [ret_conf 3.03 --> 3.57] [ps -2.3](Fen 122.456 --> 97.403 [33])[ts 1.1] [ret_conf 1.15 --> 1.51] [ps -4.9](Fen 129.446 --> 105.007 [14])[ts -2.8] [ret_conf -2.82 --> -1.23] [ps -10.2](Fen 124.698 --> 109.991 [51])[ts -4.4] [ret_conf -4.43 --> 0.41] [ps -2.8](Fen 116.313 --> 98.976 [33])[ts -0.0] [ret_conf -0.03 --> 0.26] [ps -1.1](Fen 126.019 --> 99.278 [35])[ts 3.0] [ret_conf 3.05 --> 3.48] [ps -1.0](Fen 103.094 --> 94.283 [34])[ts 2.8] [ret_conf 2.83 --> 3.03] [ps -0.7](Fen 108.834 --> 96.072 [40])[ts 2.9] [ret_conf 2.88 --> 3.45] [ps -7.1](Fen 508.476 --> 106.985 [82])[ts 0.9] [ret_conf 0.89 --> 2.09] [ps -4.3](Fen 117.406 --> 101.911 [61])[ts -0.2] [ret_conf -0.16 --> 1.01] [ps -0.5](Fen 110.775 --> 96.563 [41])[ts 3.0] [ret_conf 2.97 --> 3.45] [ps -0.7](Fen 106.889 --> 95.904 [47])[ts 3.2] [ret_conf 3.18 --> 3.74] [ps -4.2](Fen 388.536 --> 105.148 [113])[ts 2.5] [ret_conf 2.49 --> 3.04] [ps -4.1](Fen 123.930 --> 102.594 [35])[ts -0.3] [ret_conf -0.30 --> 0.56] [ps -2.8](Fen 115.915 --> 98.900 [35])[ts 0.0] [ret_conf 0.05 --> 0.45] [ps -0.8](Fen 103.563 --> 93.122 [42])[ts 3.3] [ret_conf 3.33 --> 3.48] [ps -0.5](Fen 108.952 --> 95.981 [42])[ts 3.1] [ret_conf 3.12 --> 3.42] [ps -3.2](Fen 206.590 --> 101.865 [96])[ts 2.1] [ret_conf 2.11 --> 2.46] [ps -3.8](Fen 162.393 --> 100.286 [60])[ts 1.5] [ret_conf 1.54 --> 2.17] [ps -3.9](Fen 128.432 --> 104.613 [19])[ts -1.9] [ret_conf -1.88 --> -1.01] [ps -3.0](Fen 117.333 --> 98.464 [43])[ts 0.9] [ret_conf 0.85 --> 0.86] [Time 31: srch 0 aln 14 m+c 0 pol 17] [Ncn 15: 10 10 60 110 60] [BindingDB_15287_000_000: 6.61 crash -1.61 polar 3.20 ] [fmol 1, match 0: 0.657 rms] [fmol 1, match 1: 1.022 rms] Best rms: 0.657, Frag: 2E9V_85A_A_1001_opt-1 FragIdx: 1, lig atoms: C9C7C5C6C8C10N27Cl11C25N26N3C1N4O2C14N12C17C15N13C16O19C20C21C22O18C23C24C29C31, frag atoms: C1C2C3C4C5C6N7Cl8C9N10N11C12N13O14C15N16C17C18N19C20O21C22C23C24O25C26C27C28C29 [BindingDB_15287_000_001: 6.23 crash -3.56 polar 3.07 ] [fmol 1, match 0: 0.705 rms] [fmol 1, match 1: 1.015 rms] Best rms: 0.705, Frag: 2E9V_85A_A_1001_opt-1 FragIdx: 1, lig atoms: C9C7C5C6C8C10N27Cl11C25N26N3C1N4O2C14N12C17C15N13C16O19C20C21C22O18C23C24C29C31, frag atoms: C1C2C3C4C5C6N7Cl8C9N10N11C12N13O14C15N16C17C18N19C20O21C22C23C24O25C26C27C28C29 [BindingDB_15287_000_002: 6.18 crash -4.05 polar 3.38 ] [fmol 1, match 0: 0.623 rms] [fmol 1, match 1: 0.983 rms] Best rms: 0.623, Frag: 2E9V_85A_A_1001_opt-1 FragIdx: 1, lig atoms: C9C7C5C6C8C10N27Cl11C25N26N3C1N4O2C14N12C17C15N13C16O19C20C21C22O18C23C24C29C31, frag atoms: C1C2C3C4C5C6N7Cl8C9N10N11C12N13O14C15N16C17C18N19C20O21C22C23C24O25C26C27C28C29 [BindingDB_15287_000_003: 6.12 crash -4.05 polar 3.34 ] [fmol 1, match 0: 0.625 rms] [fmol 1, match 1: 0.986 rms] Best rms: 0.625, Frag: 2E9V_85A_A_1001_opt-1 FragIdx: 1, lig atoms: C9C7C5C6C8C10N27Cl11C25N26N3C1N4O2C14N12C17C15N13C16O19C20C21C22O18C23C24C29C31, frag atoms: C1C2C3C4C5C6N7Cl8C9N10N11C12N13O14C15N16C17C18N19C20O21C22C23C24O25C26C27C28C29 [BindingDB_15287_000_004: 6.07 crash -3.75 polar 3.08 ] [fmol 1, match 0: 0.719 rms] [fmol 1, match 1: 1.026 rms] Best rms: 0.719, Frag: 2E9V_85A_A_1001_opt-1 FragIdx: 1, lig atoms: C9C7C5C6C8C10N27Cl11C25N26N3C1N4O2C14N12C17C15N13C16O19C20C21C22O18C23C24C29C31, frag atoms: C1C2C3C4C5C6N7Cl8C9N10N11C12N13O14C15N16C17C18N19C20O21C22C23C24O25C26C27C28C29 Final total conformers: 0