# command:# Prefix for input files set to /projects/kestrel/users/karplus/burial/undertaker/spots/ # command:# ReadVDW initial.radii # command:Reading spots from dunbrack-925-wet-6.5.spot. Read prototypes from /projects/kestrel/users/karplus/burial/undertaker/spots/../normalize_prototypes/prototypes # command:# reading histogram from smoothed-dunbrack-925-wet-6.5.hist # command:Reading spots from dunbrack-925-dry-12.spot. Read prototypes from /projects/kestrel/users/karplus/burial/undertaker/spots/../normalize_prototypes/prototypes # command:# reading histogram from smoothed-dunbrack-925-dry-12.hist # command:Setting costs from histograms # command:# Prefix for input files set to /projects/kestrel/users/karplus/burial/undertaker/atoms-inputs/ # command:# reading dunbrack-925.atoms.gz # After reading dunbrack-925.atoms.gz have 925 chains in training database # command:# fragment library contains # type length num_fragments num_indexes_used # n-terminus 1 849 20 (100%) # n-terminus 2 842 253 (63.25%) # middle 1 205367 20 (100%) # middle 2 203845 400 (100%) # middle 3 202366 7929 (99.1125%) # middle 4 200913 88584 (55.365%) # c-terminus 1 862 20 (100%) # c-terminus 2 216 148 (37%) # ss-bonds 650 # command:# Reading rotamer library from dunbrack-925.rot # command:# Score parameters set to # sidechain_weight 1 # clash_penalty 5 nats/clash # ss_bond_bonus 50 # known_ss_bond_bonus 1 # chain_break_penalty 5 nats/Angstrom # wet_spot_weight 1 # dry_spot_weight 3 # command:# Prefix for input files set to # command:Created new target T0111 from ../T0111.seq # command:# Will now start reporting scores to t111-6.5-12+rot.rdb # command:# naming current conformation t111-rand # command:# created fragments for T0111 from T0111-2oneA-karplus.index # command:# created conformation for T0111 by applying fragments # command:# naming current conformation t111-2oneA # command:# ScoreConform t111-rand 25.5591 bits/residue, 435 clashes t111-2oneA at pool[1] 56.844 bits/residue, 97 clashes 53.2496 breaks # command:# Will do 10 iterations of optimization # best score in initial pool 20.3397 bits/residue, 97 clashes 53.2496 breaks # optimizing backbone with 50 conformations in pool # doing 10 generations, with 200 new conformations in each generation. # keep at most 20 conformations from old pool # generation 1: best score 20.1206 bits/residue, 95 clashes 48.8701 breaks # Cumulative usage by method: ## InsertFragment 3 ## ReduceClash 1 ## CrossOver 0 ## CrossAndInsert 3 ## TwoFragment 9 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 31 ## ReduceBreak 2 # generation 2: best score 20.1206 bits/residue, 95 clashes 48.8701 breaks # Cumulative usage by method: ## InsertFragment 5 ## ReduceClash 2 ## CrossOver 0 ## CrossAndInsert 4 ## TwoFragment 11 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 70 ## ReduceBreak 2 # generation 3: best score 19.8283 bits/residue, 86 clashes 48.2323 breaks # Cumulative usage by method: ## InsertFragment 8 ## ReduceClash 3 ## CrossOver 0 ## CrossAndInsert 6 ## TwoFragment 11 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 100 ## ReduceBreak 2 # generation 4: best score 19.6476 bits/residue, 60 clashes 50.1988 breaks # Cumulative usage by method: ## InsertFragment 10 ## ReduceClash 4 ## CrossOver 2 ## CrossAndInsert 6 ## TwoFragment 12 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 130 ## ReduceBreak 2 # generation 5: best score 19.6476 bits/residue, 60 clashes 50.1988 breaks # Cumulative usage by method: ## InsertFragment 10 ## ReduceClash 5 ## CrossOver 5 ## CrossAndInsert 6 ## TwoFragment 12 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 157 ## ReduceBreak 2 # generation 6: best score 19.4401 bits/residue, 59 clashes 45.1098 breaks # Cumulative usage by method: ## InsertFragment 12 ## ReduceClash 9 ## CrossOver 7 ## CrossAndInsert 8 ## TwoFragment 14 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 175 ## ReduceBreak 2 # generation 7: best score 19.4401 bits/residue, 59 clashes 45.1098 breaks # Cumulative usage by method: ## InsertFragment 15 ## ReduceClash 12 ## CrossOver 14 ## CrossAndInsert 9 ## TwoFragment 14 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 190 ## ReduceBreak 3 # generation 8: best score 19.3568 bits/residue, 48 clashes 47.389 breaks # Cumulative usage by method: ## InsertFragment 17 ## ReduceClash 14 ## CrossOver 19 ## CrossAndInsert 10 ## TwoFragment 14 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 210 ## ReduceBreak 3 # generation 9: best score 19.3188 bits/residue, 58 clashes 46.9331 breaks # Cumulative usage by method: ## InsertFragment 20 ## ReduceClash 19 ## CrossOver 24 ## CrossAndInsert 11 ## TwoFragment 14 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 226 ## ReduceBreak 3 # generation 10: best score 19.1603 bits/residue, 57 clashes 43.2838 breaks # Cumulative usage by method: ## InsertFragment 22 ## ReduceClash 20 ## CrossOver 37 ## CrossAndInsert 12 ## TwoFragment 14 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 239 ## ReduceBreak 3 # best score in initial pool 20.3397 bits/residue, 97 clashes 53.2496 breaks # optimizing backbone with 50 conformations in pool # doing 10 generations, with 200 new conformations in each generation. # keep at most 20 conformations from old pool # generation 1: best score 20.1263 bits/residue, 82 clashes 48.3107 breaks # Cumulative usage by method: ## InsertFragment 6 ## ReduceClash 7 ## CrossOver 0 ## CrossAndInsert 4 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 2 ## InsertAlignment 22 ## ReduceBreak 1 # generation 2: best score 19.9957 bits/residue, 77 clashes 47.8707 breaks # Cumulative usage by method: ## InsertFragment 9 ## ReduceClash 12 ## CrossOver 0 ## CrossAndInsert 5 ## TwoFragment 8 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 50 ## ReduceBreak 1 # generation 3: best score 19.6719 bits/residue, 55 clashes 47.8729 breaks # Cumulative usage by method: ## InsertFragment 14 ## ReduceClash 19 ## CrossOver 0 ## CrossAndInsert 6 ## TwoFragment 9 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 71 ## ReduceBreak 1 # generation 4: best score 19.6719 bits/residue, 55 clashes 47.8729 breaks # Cumulative usage by method: ## InsertFragment 16 ## ReduceClash 25 ## CrossOver 0 ## CrossAndInsert 9 ## TwoFragment 9 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 90 ## ReduceBreak 1 # generation 5: best score 19.4129 bits/residue, 32 clashes 50.7697 breaks # Cumulative usage by method: ## InsertFragment 19 ## ReduceClash 32 ## CrossOver 0 ## CrossAndInsert 11 ## TwoFragment 9 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 108 ## ReduceBreak 1 # generation 6: best score 19.3852 bits/residue, 32 clashes 48.9397 breaks # Cumulative usage by method: ## InsertFragment 20 ## ReduceClash 38 ## CrossOver 2 ## CrossAndInsert 13 ## TwoFragment 10 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 125 ## ReduceBreak 2 # generation 7: best score 19.1909 bits/residue, 31 clashes 59.9637 breaks # Cumulative usage by method: ## InsertFragment 25 ## ReduceClash 42 ## CrossOver 3 ## CrossAndInsert 19 ## TwoFragment 10 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 139 ## ReduceBreak 2 # generation 8: best score 19.1909 bits/residue, 31 clashes 59.9637 breaks # Cumulative usage by method: ## InsertFragment 30 ## ReduceClash 49 ## CrossOver 3 ## CrossAndInsert 25 ## TwoFragment 11 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 150 ## ReduceBreak 2 # generation 9: best score 19.1353 bits/residue, 20 clashes 61.012 breaks # Cumulative usage by method: ## InsertFragment 33 ## ReduceClash 56 ## CrossOver 5 ## CrossAndInsert 30 ## TwoFragment 11 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 162 ## ReduceBreak 3 # generation 10: best score 19.0682 bits/residue, 42 clashes 49.3711 breaks # Cumulative usage by method: ## InsertFragment 37 ## ReduceClash 67 ## CrossOver 6 ## CrossAndInsert 33 ## TwoFragment 11 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 5 ## InsertAlignment 172 ## ReduceBreak 3 # best score in initial pool 20.3397 bits/residue, 97 clashes 53.2496 breaks # optimizing backbone with 50 conformations in pool # doing 10 generations, with 200 new conformations in each generation. # keep at most 20 conformations from old pool # generation 1: best score 20.2504 bits/residue, 93 clashes 53.6633 breaks # Cumulative usage by method: ## InsertFragment 5 ## ReduceClash 8 ## CrossOver 0 ## CrossAndInsert 7 ## TwoFragment 6 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 15 ## ReduceBreak 2 # generation 2: best score 19.9323 bits/residue, 75 clashes 53.5661 breaks # Cumulative usage by method: ## InsertFragment 11 ## ReduceClash 15 ## CrossOver 1 ## CrossAndInsert 8 ## TwoFragment 6 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 36 ## ReduceBreak 2 # generation 3: best score 19.7862 bits/residue, 64 clashes 54.3362 breaks # Cumulative usage by method: ## InsertFragment 13 ## ReduceClash 22 ## CrossOver 1 ## CrossAndInsert 10 ## TwoFragment 6 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 60 ## ReduceBreak 2 # generation 4: best score 19.6705 bits/residue, 64 clashes 50.4741 breaks # Cumulative usage by method: ## InsertFragment 17 ## ReduceClash 30 ## CrossOver 3 ## CrossAndInsert 10 ## TwoFragment 8 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 77 ## ReduceBreak 2 # generation 5: best score 19.4545 bits/residue, 40 clashes 54.9936 breaks # Cumulative usage by method: ## InsertFragment 23 ## ReduceClash 38 ## CrossOver 4 ## CrossAndInsert 14 ## TwoFragment 8 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 96 ## ReduceBreak 2 # generation 6: best score 19.2411 bits/residue, 25 clashes 50.0547 breaks # Cumulative usage by method: ## InsertFragment 28 ## ReduceClash 46 ## CrossOver 5 ## CrossAndInsert 16 ## TwoFragment 8 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 110 ## ReduceBreak 2 # generation 7: best score 19.1363 bits/residue, 30 clashes 45.0236 breaks # Cumulative usage by method: ## InsertFragment 31 ## ReduceClash 55 ## CrossOver 9 ## CrossAndInsert 19 ## TwoFragment 8 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 121 ## ReduceBreak 2 # generation 8: best score 19.1363 bits/residue, 30 clashes 45.0236 breaks # Cumulative usage by method: ## InsertFragment 37 ## ReduceClash 63 ## CrossOver 12 ## CrossAndInsert 21 ## TwoFragment 8 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 131 ## ReduceBreak 3 # generation 9: best score 19.1363 bits/residue, 30 clashes 45.0236 breaks # Cumulative usage by method: ## InsertFragment 40 ## ReduceClash 70 ## CrossOver 15 ## CrossAndInsert 23 ## TwoFragment 8 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 9 ## InsertAlignment 145 ## ReduceBreak 3 # generation 10: best score 19.1278 bits/residue, 18 clashes 49.3328 breaks # Cumulative usage by method: ## InsertFragment 47 ## ReduceClash 74 ## CrossOver 19 ## CrossAndInsert 26 ## TwoFragment 8 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 9 ## InsertAlignment 157 ## ReduceBreak 3 # best score in initial pool 20.3397 bits/residue, 97 clashes 53.2496 breaks # optimizing backbone with 50 conformations in pool # doing 10 generations, with 200 new conformations in each generation. # keep at most 20 conformations from old pool # generation 1: best score 20.0381 bits/residue, 76 clashes 54.3715 breaks # Cumulative usage by method: ## InsertFragment 3 ## ReduceClash 4 ## CrossOver 0 ## CrossAndInsert 8 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 16 ## ReduceBreak 9 # generation 2: best score 20.0381 bits/residue, 76 clashes 54.3715 breaks # Cumulative usage by method: ## InsertFragment 6 ## ReduceClash 8 ## CrossOver 0 ## CrossAndInsert 11 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 6 ## InsertAlignment 46 ## ReduceBreak 9 # generation 3: best score 20.0381 bits/residue, 76 clashes 54.3715 breaks # Cumulative usage by method: ## InsertFragment 9 ## ReduceClash 17 ## CrossOver 1 ## CrossAndInsert 11 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 69 ## ReduceBreak 9 # generation 4: best score 19.9176 bits/residue, 68 clashes 55.7492 breaks # Cumulative usage by method: ## InsertFragment 11 ## ReduceClash 26 ## CrossOver 1 ## CrossAndInsert 15 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 9 ## InsertAlignment 83 ## ReduceBreak 9 # generation 5: best score 19.7913 bits/residue, 77 clashes 45.6535 breaks # Cumulative usage by method: ## InsertFragment 14 ## ReduceClash 30 ## CrossOver 1 ## CrossAndInsert 20 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 9 ## InsertAlignment 101 ## ReduceBreak 9 # generation 6: best score 19.6857 bits/residue, 62 clashes 52.9751 breaks # Cumulative usage by method: ## InsertFragment 15 ## ReduceClash 34 ## CrossOver 4 ## CrossAndInsert 21 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 9 ## InsertAlignment 123 ## ReduceBreak 9 # generation 7: best score 19.5359 bits/residue, 57 clashes 49.0209 breaks # Cumulative usage by method: ## InsertFragment 16 ## ReduceClash 43 ## CrossOver 5 ## CrossAndInsert 21 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 9 ## InsertAlignment 141 ## ReduceBreak 10 # generation 8: best score 19.2801 bits/residue, 54 clashes 38.7571 breaks # Cumulative usage by method: ## InsertFragment 17 ## ReduceClash 45 ## CrossOver 8 ## CrossAndInsert 21 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 9 ## InsertAlignment 168 ## ReduceBreak 10 # generation 9: best score 19.2801 bits/residue, 54 clashes 38.7571 breaks # Cumulative usage by method: ## InsertFragment 20 ## ReduceClash 49 ## CrossOver 10 ## CrossAndInsert 22 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 9 ## InsertAlignment 193 ## ReduceBreak 10 # generation 10: best score 19.268 bits/residue, 56 clashes 38.7571 breaks # Cumulative usage by method: ## InsertFragment 23 ## ReduceClash 54 ## CrossOver 12 ## CrossAndInsert 24 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 9 ## InsertAlignment 214 ## ReduceBreak 10 # best score in initial pool 20.3397 bits/residue, 97 clashes 53.2496 breaks # optimizing backbone with 50 conformations in pool # doing 10 generations, with 200 new conformations in each generation. # keep at most 20 conformations from old pool # generation 1: best score 20.3397 bits/residue, 97 clashes 53.2496 breaks # Cumulative usage by method: ## InsertFragment 3 ## ReduceClash 1 ## CrossOver 0 ## CrossAndInsert 11 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 2 ## InsertAlignment 20 ## ReduceBreak 6 # generation 2: best score 20.269 bits/residue, 95 clashes 53.4161 breaks # Cumulative usage by method: ## InsertFragment 5 ## ReduceClash 4 ## CrossOver 0 ## CrossAndInsert 15 ## TwoFragment 4 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 52 ## ReduceBreak 7 # generation 3: best score 19.9242 bits/residue, 43 clashes 71.9133 breaks # Cumulative usage by method: ## InsertFragment 6 ## ReduceClash 6 ## CrossOver 0 ## CrossAndInsert 22 ## TwoFragment 5 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 79 ## ReduceBreak 7 # generation 4: best score 19.8521 bits/residue, 43 clashes 67.9749 breaks # Cumulative usage by method: ## InsertFragment 8 ## ReduceClash 9 ## CrossOver 2 ## CrossAndInsert 23 ## TwoFragment 5 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 101 ## ReduceBreak 7 # generation 5: best score 19.5283 bits/residue, 29 clashes 52.3954 breaks # Cumulative usage by method: ## InsertFragment 8 ## ReduceClash 11 ## CrossOver 2 ## CrossAndInsert 25 ## TwoFragment 5 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 132 ## ReduceBreak 7 # generation 6: best score 19.5256 bits/residue, 36 clashes 59.6499 breaks # Cumulative usage by method: ## InsertFragment 8 ## ReduceClash 12 ## CrossOver 2 ## CrossAndInsert 30 ## TwoFragment 6 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 5 ## InsertAlignment 161 ## ReduceBreak 7 # generation 7: best score 19.4002 bits/residue, 34 clashes 58.5732 breaks # Cumulative usage by method: ## InsertFragment 9 ## ReduceClash 16 ## CrossOver 6 ## CrossAndInsert 32 ## TwoFragment 6 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 5 ## InsertAlignment 183 ## ReduceBreak 7 # generation 8: best score 19.3216 bits/residue, 31 clashes 57.4964 breaks # Cumulative usage by method: ## InsertFragment 12 ## ReduceClash 18 ## CrossOver 12 ## CrossAndInsert 35 ## TwoFragment 6 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 5 ## InsertAlignment 199 ## ReduceBreak 7 # generation 9: best score 19.2441 bits/residue, 29 clashes 57.1437 breaks # Cumulative usage by method: ## InsertFragment 13 ## ReduceClash 21 ## CrossOver 18 ## CrossAndInsert 39 ## TwoFragment 6 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 5 ## InsertAlignment 215 ## ReduceBreak 7 # generation 10: best score 19.1014 bits/residue, 23 clashes 62.1585 breaks # Cumulative usage by method: ## InsertFragment 14 ## ReduceClash 23 ## CrossOver 26 ## CrossAndInsert 40 ## TwoFragment 6 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 5 ## InsertAlignment 233 ## ReduceBreak 7 # best score in initial pool 20.3397 bits/residue, 97 clashes 53.2496 breaks # optimizing backbone with 50 conformations in pool # doing 10 generations, with 200 new conformations in each generation. # keep at most 20 conformations from old pool # generation 1: best score 20.0957 bits/residue, 57 clashes 63.4983 breaks # Cumulative usage by method: ## InsertFragment 3 ## ReduceClash 5 ## CrossOver 0 ## CrossAndInsert 8 ## TwoFragment 9 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 1 ## InsertAlignment 14 ## ReduceBreak 6 # generation 2: best score 19.9157 bits/residue, 61 clashes 55.2901 breaks # Cumulative usage by method: ## InsertFragment 5 ## ReduceClash 9 ## CrossOver 0 ## CrossAndInsert 10 ## TwoFragment 14 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 39 ## ReduceBreak 8 # generation 3: best score 19.6381 bits/residue, 57 clashes 53.927 breaks # Cumulative usage by method: ## InsertFragment 6 ## ReduceClash 14 ## CrossOver 0 ## CrossAndInsert 13 ## TwoFragment 15 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 63 ## ReduceBreak 8 # generation 4: best score 19.5023 bits/residue, 51 clashes 54.6486 breaks # Cumulative usage by method: ## InsertFragment 7 ## ReduceClash 18 ## CrossOver 0 ## CrossAndInsert 15 ## TwoFragment 15 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 91 ## ReduceBreak 8 # generation 5: best score 19.4467 bits/residue, 51 clashes 54.193 breaks # Cumulative usage by method: ## InsertFragment 10 ## ReduceClash 18 ## CrossOver 1 ## CrossAndInsert 17 ## TwoFragment 16 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 113 ## ReduceBreak 9 # generation 6: best score 19.4467 bits/residue, 51 clashes 54.193 breaks # Cumulative usage by method: ## InsertFragment 12 ## ReduceClash 23 ## CrossOver 2 ## CrossAndInsert 19 ## TwoFragment 16 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 133 ## ReduceBreak 9 # generation 7: best score 19.4402 bits/residue, 54 clashes 52.419 breaks # Cumulative usage by method: ## InsertFragment 16 ## ReduceClash 29 ## CrossOver 5 ## CrossAndInsert 22 ## TwoFragment 16 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 147 ## ReduceBreak 9 # generation 8: best score 19.3871 bits/residue, 44 clashes 59.0728 breaks # Cumulative usage by method: ## InsertFragment 19 ## ReduceClash 32 ## CrossOver 10 ## CrossAndInsert 25 ## TwoFragment 16 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 162 ## ReduceBreak 10 # generation 9: best score 19.3871 bits/residue, 44 clashes 59.0728 breaks # Cumulative usage by method: ## InsertFragment 23 ## ReduceClash 38 ## CrossOver 17 ## CrossAndInsert 27 ## TwoFragment 16 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 173 ## ReduceBreak 10 # generation 10: best score 19.3791 bits/residue, 43 clashes 59.3179 breaks # Cumulative usage by method: ## InsertFragment 26 ## ReduceClash 46 ## CrossOver 21 ## CrossAndInsert 28 ## TwoFragment 16 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 3 ## InsertAlignment 187 ## ReduceBreak 10 # best score in initial pool 20.3397 bits/residue, 97 clashes 53.2496 breaks # optimizing backbone with 50 conformations in pool # doing 10 generations, with 200 new conformations in each generation. # keep at most 20 conformations from old pool # generation 1: best score 20.3397 bits/residue, 97 clashes 53.2496 breaks # Cumulative usage by method: ## InsertFragment 3 ## ReduceClash 2 ## CrossOver 1 ## CrossAndInsert 8 ## TwoFragment 6 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 0 ## InsertAlignment 25 ## ReduceBreak 3 # generation 2: best score 20.3029 bits/residue, 98 clashes 53.2483 breaks # Cumulative usage by method: ## InsertFragment 4 ## ReduceClash 4 ## CrossOver 1 ## CrossAndInsert 10 ## TwoFragment 7 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 2 ## InsertAlignment 61 ## ReduceBreak 3 # generation 3: best score 20.3029 bits/residue, 98 clashes 53.2483 breaks # Cumulative usage by method: ## InsertFragment 4 ## ReduceClash 6 ## CrossOver 1 ## CrossAndInsert 12 ## TwoFragment 7 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 2 ## InsertAlignment 91 ## ReduceBreak 3 # generation 4: best score 19.6868 bits/residue, 69 clashes 47.4248 breaks # Cumulative usage by method: ## InsertFragment 5 ## ReduceClash 8 ## CrossOver 2 ## CrossAndInsert 15 ## TwoFragment 7 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 2 ## InsertAlignment 114 ## ReduceBreak 3 # generation 5: best score 19.6866 bits/residue, 69 clashes 47.4142 breaks # Cumulative usage by method: ## InsertFragment 7 ## ReduceClash 16 ## CrossOver 3 ## CrossAndInsert 16 ## TwoFragment 7 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 2 ## InsertAlignment 134 ## ReduceBreak 3 # generation 6: best score 19.5718 bits/residue, 46 clashes 52.0763 breaks # Cumulative usage by method: ## InsertFragment 10 ## ReduceClash 22 ## CrossOver 4 ## CrossAndInsert 17 ## TwoFragment 7 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 154 ## ReduceBreak 3 # generation 7: best score 19.4328 bits/residue, 66 clashes 42.9798 breaks # Cumulative usage by method: ## InsertFragment 12 ## ReduceClash 28 ## CrossOver 8 ## CrossAndInsert 19 ## TwoFragment 7 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 4 ## InsertAlignment 169 ## ReduceBreak 4 # generation 8: best score 19.4328 bits/residue, 66 clashes 42.9798 breaks # Cumulative usage by method: ## InsertFragment 14 ## ReduceClash 30 ## CrossOver 14 ## CrossAndInsert 22 ## TwoFragment 7 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 6 ## InsertAlignment 184 ## ReduceBreak 4 # generation 9: best score 19.3082 bits/residue, 30 clashes 49.7302 breaks # Cumulative usage by method: ## InsertFragment 16 ## ReduceClash 37 ## CrossOver 18 ## CrossAndInsert 28 ## TwoFragment 7 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 193 ## ReduceBreak 4 # generation 10: best score 19.2608 bits/residue, 65 clashes 32.0194 breaks # Cumulative usage by method: ## InsertFragment 18 ## ReduceClash 47 ## CrossOver 24 ## CrossAndInsert 32 ## TwoFragment 7 ## InsertSSBond 0 ## OneRotamer 0 ## ClashingRotamer 8 ## InsertAlignment 201 ## ReduceBreak 4 # best score in initial pool 20.3397 bits/residue, 97 clashes 53.2496 breaks # optimizing backbone with 50 conformations in pool # doing 10 generations, with 200 new conformations in each generation. # keep at most 20 conformations from old pool