1-> [ARG A 5] PHI -156.2 -96.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.7 14.0 0.0 3.7 0.0 0.0 0.0 7.1 0.0 - 4 [ 0.0 .. 14.0] 3-> [TYR A 6] PHI -123.0 -63.0 0.0 0.0 0.0 7.5 7.0 13.4 9.7 0.0 0.0 21.3 8.3 3.5 0.0 11.5 3.2 9.4 7.0 6.9 0.0 2.4 - 13 [ 0.0 .. 21.3] 10-> [MET A 10] PHI -151.7 -91.7 0.0 4.3 0.0 6.2 0.0 9.7 0.0 0.0 10.9 0.0 11.7 0.0 0.0 0.0 0.0 0.0 17.7 0.0 6.7 0.0 - 7 [ 0.0 .. 17.7] 11-> [MET A 10] PSI 125.2 -174.8 0.0 0.0 0.0 0.0 0.0 33.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 33.9] 18-> [GLU A 14] PHI -95.4 -35.4 0.0 0.0 0.0 1.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.2 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 1.2] 19-> [GLU A 14] PSI -70.4 -10.4 0.0 0.0 0.0 1.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.3] 23-> [SER A 16] PSI -41.0 19.0 0.0 0.0 0.0 0.0 15.0 0.0 0.0 0.0 0.0 0.0 0.0 13.7 0.0 0.0 15.1 14.0 0.0 0.0 0.0 1.1 - 5 [ 0.0 .. 15.1] 24-> [ARG A 17] PHI -117.0 -57.0 7.8 7.4 6.6 7.0 0.0 0.0 8.6 7.2 5.3 0.0 0.0 0.0 6.1 7.0 0.0 0.0 0.0 0.0 0.0 0.0 - 9 [ 0.0 .. 8.6] 25-> [ARG A 17] PSI 109.4 169.4 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.0] 28-> [PHE A 20] PHI -148.9 -89.0 0.0 0.0 0.0 0.0 0.0 0.0 5.7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 4.4 0.0 - 3 [ 0.0 .. 6.0] 29-> [PHE A 20] PSI 104.4 164.4 0.0 0.0 0.0 0.0 0.0 0.0 3.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.8 0.0 1.4 0.0 0.0 - 3 [ 0.0 .. 4.8] 31-> [MET A 21] PSI 90.9 150.9 0.0 0.0 0.0 0.0 13.5 0.0 2.0 0.0 3.2 0.0 0.0 3.9 0.0 0.0 0.0 1.3 0.0 0.0 4.1 0.5 - 7 [ 0.0 .. 13.5] 33-> [PRO A 24] PSI 114.1 174.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.2 0.0 0.0 0.0 0.0 0.0 0.0 1.3 0.0 - 2 [ 0.0 .. 1.3] 34-> [LYS A 25] PHI -134.6 -74.6 0.0 1.4 7.8 0.0 0.0 0.0 0.0 5.9 0.0 0.4 0.0 0.0 5.4 0.0 5.4 0.0 0.0 0.0 0.0 0.0 - 6 [ 0.0 .. 7.8] 37-> [GLN A 26] PSI 101.1 161.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16.1 0.0 0.0 - 1 [ 0.0 .. 16.1] 39-> [LYS A 27] PSI 100.3 160.3 0.0 0.0 0.0 0.0 0.0 0.0 1.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.6] 40-> [VAL A 28] PHI -138.1 -78.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.2 - 1 [ 0.0 .. 3.2] 43-> [GLU A 29] PSI 84.8 144.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.7 0.0 11.1 - 2 [ 0.0 .. 11.1] 50-> [ARG A 35] PHI -154.6 -94.6 0.0 2.7 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.4 2.4 3.1 4.7 0.0 0.0 0.0 0.0 4.1 4.7 0.0 - 8 [ 0.0 .. 4.8] 51-> [ARG A 35] PSI 121.6 -178.4 0.0 0.0 1.8 4.1 0.0 0.0 2.3 0.0 0.0 0.0 0.0 0.0 0.0 2.8 0.0 0.0 0.6 0.0 0.0 0.0 - 5 [ 0.0 .. 4.1] 53-> [ILE A 36] PSI 123.5 -176.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.8 0.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 4.8] 58-> [ILE A 40] PHI -131.4 -71.4 0.0 0.0 0.0 0.0 0.0 0.0 7.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 7.1] 60-> [MET A 41] PHI -143.4 -83.4 1.2 0.6 0.0 0.0 0.0 0.0 0.0 1.5 5.7 0.0 2.8 2.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.1 - 7 [ 0.0 .. 5.7] 61-> [MET A 41] PSI 143.3 -156.7 0.0 3.4 3.4 0.0 0.0 0.0 0.0 0.0 5.6 0.0 0.0 0.0 0.0 0.0 8.3 0.0 0.0 0.0 0.0 0.0 - 4 [ 0.0 .. 8.3] 73-> [LYS A 48] PSI 125.8 -174.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 4.3] 80-> [SER A 52] PHI -146.7 -86.7 0.0 0.4 0.0 0.0 4.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.7 1.6 0.0 2.2 0.0 0.0 - 5 [ 0.0 .. 4.3] 82-> [VAL A 53] PHI -165.6 -105.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 2.8] 86-> [ARG A 57] PHI -158.6 -98.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 2.4] 90-> [THR A 60] PHI -164.9 -104.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.5 - 1 [ 0.0 .. 1.5] 91-> [THR A 60] PSI 123.1 -176.9 0.0 0.0 2.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 2.2] 104-> [PHE A 67] PHI -148.0 -88.0 0.0 0.4 2.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 2.3] 113-> [GLY A 71] PSI -33.2 26.8 13.7 0.0 0.0 5.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11.5 0.0 7.3 6.6 0.0 0.0 0.0 0.0 0.0 - 5 [ 0.0 .. 13.7] 114-> [ALA A 72] PHI -112.0 -52.0 3.6 0.0 0.0 2.4 0.0 0.0 0.0 0.0 0.0 0.0 3.6 0.0 0.0 0.5 1.1 0.0 0.0 0.0 0.0 0.0 - 5 [ 0.0 .. 3.6] 127-> [PHE A 83] PHI -132.1 -72.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.9 2.1 0.0 0.0 - 3 [ 0.0 .. 6.9] 128-> [PHE A 83] PSI 70.9 130.9 4.6 10.8 0.0 10.1 0.0 7.5 7.6 4.7 12.2 0.0 0.0 10.3 0.0 0.0 8.5 11.8 5.1 12.3 8.9 0.0 - 13 [ 0.0 .. 12.3] 129-> [HIS A 86] PHI -149.3 -89.3 5.1 5.5 22.8 12.6 15.9 5.9 9.3 17.8 11.8 0.0 15.0 21.3 26.0 23.9 15.7 0.0 0.0 21.3 0.0 0.0 - 15 [ 0.0 .. 26.0] 130-> [HIS A 86] PSI 127.8 -172.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 48.0 - 1 [ 0.0 .. 48.0] 131-> [THR A 87] PHI -126.2 -66.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.6 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 7.6] 136-> [GLU A 89] PSI -73.0 -13.0 0.0 0.0 0.0 0.0 8.3 0.0 0.0 0.3 0.0 0.0 0.6 0.0 0.0 0.0 0.0 7.1 0.0 0.0 0.0 0.0 - 4 [ 0.0 .. 8.3] 137-> [ASP A 90] PHI -95.4 -35.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.9 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 4.9] 161-> [LEU A 102] PHI -95.0 -35.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 4.0] 168-> [ASP A 106] PSI 5.4 65.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 - 2 [ 0.0 .. 1.8] 170-> [THR A 108] PSI 103.0 163.0 0.0 0.0 0.0 4.2 0.0 12.4 2.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.1 0.0 0.0 10.9 0.0 0.0 - 5 [ 0.0 .. 12.4] 174-> [ARG A 110] PSI 126.3 -173.7 0.0 0.0 0.0 0.0 0.0 1.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.4 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 4.4] 175-> [VAL A 111] PHI -143.8 -83.8 0.0 0.0 0.0 0.0 0.0 1.7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.7] 177-> [SER A 112] PHI -103.8 -43.8 0.0 0.0 0.0 0.0 3.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 3.8] 187-> [ARG A 117] PHI -100.5 -40.5 0.0 0.3 0.0 0.0 0.0 0.0 0.0 7.5 0.0 0.0 0.0 19.6 0.0 0.0 9.5 6.2 5.9 5.3 0.0 0.0 - 7 [ 0.0 .. 19.6] 188-> [ARG A 117] PSI -71.2 -11.2 0.0 6.8 0.0 0.0 0.0 12.0 0.0 3.3 1.2 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 5 [ 0.0 .. 12.0] 189-> [PHE A 118] PHI -109.0 -49.0 0.0 16.1 0.7 1.0 13.3 16.1 1.0 11.0 0.0 15.9 0.0 0.0 0.0 0.0 0.0 0.0 6.7 0.0 1.0 0.0 - 10 [ 0.0 .. 16.1] 190-> [PHE A 118] PSI -65.3 -5.3 0.0 19.7 4.0 5.8 0.0 19.6 0.0 0.0 9.6 0.0 0.0 0.0 0.0 9.6 0.0 0.0 0.0 27.3 4.0 0.0 - 8 [ 0.0 .. 27.3] 191-> [ALA A 119] PHI -120.3 -60.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14.7 0.0 0.0 0.0 0.0 14.7 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 14.7] 192-> [ALA A 119] PSI -60.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.2 4.0 0.0 0.0 11.4 0.0 0.0 1.5 0.0 5.1 0.0 2.0 2.1 7.0 - 8 [ 0.0 .. 11.4] 194-> [ILE A 45] CHI21 160.0 -160.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 101.7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 101.7] 195-> [ARG A 65] CHI2 160.0 -160.0 0.0 79.0 0.0 0.0 0.0 89.1 70.0 0.0 0.0 84.4 0.0 0.0 0.0 0.0 0.0 68.8 0.0 81.3 0.0 0.0 - 6 [ 0.0 .. 89.1] 197-> [LYS A 92] CHI2 160.0 -160.0 0.0 0.0 0.0 0.0 0.0 60.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 60.6] 200-> [LEU A 115] CHI1 -80.0 -40.0 0.0 0.0 13.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 95.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 95.9] 201-> [LEU A 115] CHI2 160.0 -160.0 0.0 0.0 104.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 101.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 104.5] 202-> [TRP A 120] CHI1 160.0 -160.0 0.0 0.0 0.0 0.0 91.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 94.0 0.0 0.0 0.0 - 2 [ 0.0 .. 94.0] 203-> [TRP A 120] CHI2 -110.0 -70.0 0.0 13.7 0.0 0.5 142.3 6.4 0.0 0.0 8.4 0.0 6.5 157.9 148.0 4.1 3.2 11.7 75.5 1.1 11.0 14.3 - 15 [ 0.0 .. 157.9] ---- ACOSummary Of Residual ACO Constraint Violations ---- Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~ 1 - 10. degrees : 5 7 7 10 4 9 12 8 8 2 7 8 3 8 11 8 5 9 9 6 7.30 > 10. degrees : 1 5 3 2 6 8 1 2 3 4 6 6 3 2 2 5 3 6 1 3 3.60 Total : 6 16 11 14 10 17 15 12 12 7 15 14 7 11 14 14 10 17 11 10 12.15 Minimum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00 Maximum Violation : 13.7 79.0 104.5 12.6 142.3 89.1 70.0 17.8 12.2 101.7 101.5 157.9 148.0 23.9 15.7 68.8 94.0 81.3 11.0 48.0 157.91 Max PHI Viol : 7.8 16.1 22.8 12.6 15.9 16.1 9.7 17.8 11.8 21.3 15.0 21.3 26.0 23.9 15.7 14.7 17.7 21.3 7.1 3.2 25.98 Max PSI Viol : 13.7 19.7 4.0 10.1 15.0 33.9 7.6 4.7 12.2 8.0 11.4 13.7 0.9 9.6 15.1 14.0 5.1 27.3 8.9 48.0 47.95 Max CHI1 Viol : 0.0 0.0 13.4 0.0 91.9 0.0 0.0 0.0 0.0 0.0 95.9 0.0 0.0 0.0 0.0 0.0 94.0 0.0 0.0 0.0 95.93 Max CHI2 Viol : 0.0 79.0 104.5 0.5 142.3 89.1 70.0 0.0 8.4 84.4 101.5 157.9 148.0 4.1 3.2 68.8 75.5 81.3 11.0 14.3 157.91 Average Violation : 0.2 0.8 0.8 0.3 1.6 1.5 0.7 0.3 0.4 1.2 1.4 1.3 1.0 0.4 0.4 0.8 1.1 1.0 0.3 0.4 0.795 Avge PHI Viol : 0.430 0.638 0.647 0.628 0.680 0.761 0.656 0.762 0.596 0.661 0.802 0.798 0.765 0.725 0.659 0.629 0.679 0.662 0.498 0.293 0.660 Avge PSI Viol : 0.436 0.652 0.346 0.568 0.618 0.958 0.465 0.372 0.593 0.289 0.412 0.688 0.096 0.517 0.658 0.677 0.254 0.916 0.460 0.840 0.582 Avge CHI1 Viol : 0.000 0.000 1.827 0.000 4.792 0.000 0.000 0.000 0.000 0.000 4.897 0.000 0.000 0.000 0.000 0.000 4.848 0.000 0.000 0.000 1.921 Avge CHI2 Viol : 0.000 3.929 4.174 0.275 4.869 5.100 3.416 0.000 1.185 3.750 4.244 5.130 4.967 0.828 0.730 3.663 3.546 3.706 1.355 1.546 3.346 RMS Violation : 1.235 6.021 7.615 1.588 12.088 8.350 5.123 1.796 1.829 9.482 10.020 11.393 10.613 2.222 2.023 5.291 8.610 6.485 1.361 3.645 6.885 RMS PHI Viol : 1.029 1.969 2.564 1.797 2.313 2.521 1.876 2.510 1.825 2.745 2.662 3.141 3.161 2.904 2.036 1.992 2.259 2.406 1.195 0.450 2.271 RMS PSI Viol : 1.472 2.427 0.614 1.449 2.222 4.443 0.964 0.723 1.732 0.820 1.244 2.207 0.090 1.351 2.098 2.133 0.526 3.787 1.108 5.075 2.226 RMS CHI1 Viol : 0.000 0.000 6.677 0.000 45.931 0.000 0.000 0.000 0.000 0.000 47.963 0.000 0.000 0.000 0.000 0.000 47.009 0.000 0.000 0.000 18.254 RMS CHI2 Viol : 0.000 32.714 42.674 0.185 58.076 44.061 28.577 0.000 3.439 34.445 41.536 64.467 60.423 1.681 1.304 28.477 30.805 33.176 4.497 5.854 33.669 Final --global-- Summary for 20 models, 203 ACOs/model, 4060 ACOs total ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Summ. Viol. : 3227.20 Summ. Sq. Viol. : 192456.08 Max. Viol. : 157.911 Avg. Viol. : 0.79488 RMS Viol. : 6.88498 Std. Dev. Viol. : 6.83894