USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 LYS NZ :NH3+ 142:sc= 0.594 (180deg=0.0541) USER MOD Set 1.2: A 42 THR OG1 : rot -110:sc= 0.091 USER MOD Single : A 25 MET CE :methyl 166:sc= -0.473 (180deg=-0.813) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= 0.678 (180deg=0.576) USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.00275 USER MOD Single : A 32 LYS NZ :NH3+ -121:sc= 0.384 (180deg=-0.223) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 119:sc= 0.626 USER MOD Single : A 46 THR OG1 : rot 100:sc= 0.0086 USER MOD Single : A 49 MET CE :methyl 161:sc= 0 (180deg=-0.592) USER MOD Single : A 50 SER OG : rot 180:sc= 0.0138 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 150:sc= 2.02 (180deg=0.449) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -139:sc= 0.0697 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 147:sc= 2.13 (180deg=0.712) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 156:sc=0.000318 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.456 3.396 7.730 1.00 42.31 N ATOM 2 CA ALA A 22 0.225 2.648 6.480 1.00 65.35 C ATOM 3 C ALA A 22 -1.103 1.874 6.561 1.00 0.32 C ATOM 4 O ALA A 22 -1.150 0.761 7.098 1.00 32.21 O ATOM 5 CB ALA A 22 1.413 1.715 6.181 1.00 11.35 C ATOM 0 HA ALA A 22 0.148 3.353 5.652 1.00 65.35 H new ATOM 0 HB1 ALA A 22 1.225 1.171 5.255 1.00 11.35 H new ATOM 0 HB2 ALA A 22 2.323 2.306 6.076 1.00 11.35 H new ATOM 0 HB3 ALA A 22 1.534 1.006 7.000 1.00 11.35 H new ATOM 13 N GLU A 23 -2.191 2.497 6.069 1.00 61.41 N ATOM 14 CA GLU A 23 -3.523 1.863 6.009 1.00 21.15 C ATOM 15 C GLU A 23 -3.695 1.110 4.677 1.00 71.32 C ATOM 16 O GLU A 23 -3.206 1.552 3.639 1.00 45.32 O ATOM 17 CB GLU A 23 -4.651 2.918 6.167 1.00 33.14 C ATOM 18 CG GLU A 23 -4.665 4.017 5.079 1.00 74.23 C ATOM 19 CD GLU A 23 -5.909 4.916 5.127 1.00 10.53 C ATOM 20 OE1 GLU A 23 -5.978 5.801 6.007 1.00 62.34 O ATOM 21 OE2 GLU A 23 -6.829 4.741 4.292 1.00 25.12 O ATOM 0 H GLU A 23 -2.172 3.449 5.704 1.00 61.41 H new ATOM 0 HA GLU A 23 -3.596 1.155 6.834 1.00 21.15 H new ATOM 0 HB2 GLU A 23 -5.613 2.405 6.159 1.00 33.14 H new ATOM 0 HB3 GLU A 23 -4.551 3.393 7.143 1.00 33.14 H new ATOM 0 HG2 GLU A 23 -3.775 4.637 5.189 1.00 74.23 H new ATOM 0 HG3 GLU A 23 -4.606 3.546 4.098 1.00 74.23 H new ATOM 28 N ILE A 24 -4.398 -0.022 4.726 1.00 13.54 N ATOM 29 CA ILE A 24 -4.681 -0.854 3.545 1.00 75.44 C ATOM 30 C ILE A 24 -5.852 -0.261 2.734 1.00 71.32 C ATOM 31 O ILE A 24 -6.916 0.031 3.301 1.00 30.41 O ATOM 32 CB ILE A 24 -5.024 -2.331 3.996 1.00 3.11 C ATOM 33 CG1 ILE A 24 -3.767 -3.047 4.572 1.00 3.51 C ATOM 34 CG2 ILE A 24 -5.644 -3.166 2.861 1.00 14.35 C ATOM 35 CD1 ILE A 24 -2.653 -3.319 3.564 1.00 41.42 C ATOM 0 H ILE A 24 -4.792 -0.394 5.590 1.00 13.54 H new ATOM 0 HA ILE A 24 -3.795 -0.872 2.910 1.00 75.44 H new ATOM 0 HB ILE A 24 -5.774 -2.248 4.783 1.00 3.11 H new ATOM 0 HG12 ILE A 24 -3.362 -2.440 5.381 1.00 3.51 H new ATOM 0 HG13 ILE A 24 -4.078 -3.995 5.010 1.00 3.51 H new ATOM 0 HG21 ILE A 24 -5.860 -4.171 3.225 1.00 14.35 H new ATOM 0 HG22 ILE A 24 -6.568 -2.695 2.526 1.00 14.35 H new ATOM 0 HG23 ILE A 24 -4.944 -3.224 2.028 1.00 14.35 H new ATOM 0 HD11 ILE A 24 -1.824 -3.820 4.064 1.00 41.42 H new ATOM 0 HD12 ILE A 24 -3.033 -3.956 2.765 1.00 41.42 H new ATOM 0 HD13 ILE A 24 -2.306 -2.376 3.142 1.00 41.42 H new ATOM 47 N MET A 25 -5.635 -0.069 1.415 1.00 11.21 N ATOM 48 CA MET A 25 -6.715 0.203 0.439 1.00 13.41 C ATOM 49 C MET A 25 -6.418 -0.567 -0.855 1.00 32.32 C ATOM 50 O MET A 25 -5.254 -0.747 -1.213 1.00 4.34 O ATOM 51 CB MET A 25 -6.891 1.728 0.119 1.00 44.43 C ATOM 52 CG MET A 25 -7.344 2.602 1.310 1.00 53.31 C ATOM 53 SD MET A 25 -8.155 4.152 0.826 1.00 61.53 S ATOM 54 CE MET A 25 -6.855 5.005 -0.059 1.00 10.22 C ATOM 0 H MET A 25 -4.706 -0.098 0.996 1.00 11.21 H new ATOM 0 HA MET A 25 -7.651 -0.129 0.887 1.00 13.41 H new ATOM 0 HB2 MET A 25 -5.944 2.116 -0.256 1.00 44.43 H new ATOM 0 HB3 MET A 25 -7.619 1.832 -0.685 1.00 44.43 H new ATOM 0 HG2 MET A 25 -8.029 2.024 1.931 1.00 53.31 H new ATOM 0 HG3 MET A 25 -6.476 2.836 1.926 1.00 53.31 H new ATOM 0 HE1 MET A 25 -7.281 5.840 -0.615 1.00 10.22 H new ATOM 0 HE2 MET A 25 -6.117 5.380 0.650 1.00 10.22 H new ATOM 0 HE3 MET A 25 -6.374 4.315 -0.752 1.00 10.22 H new ATOM 64 N LYS A 26 -7.484 -1.033 -1.533 1.00 2.54 N ATOM 65 CA LYS A 26 -7.386 -1.646 -2.880 1.00 35.21 C ATOM 66 C LYS A 26 -6.961 -0.576 -3.904 1.00 73.32 C ATOM 67 O LYS A 26 -7.123 0.615 -3.641 1.00 3.44 O ATOM 68 CB LYS A 26 -8.756 -2.232 -3.307 1.00 73.53 C ATOM 69 CG LYS A 26 -9.359 -3.267 -2.327 1.00 12.42 C ATOM 70 CD LYS A 26 -10.780 -3.729 -2.743 1.00 5.55 C ATOM 71 CE LYS A 26 -11.798 -2.570 -2.807 1.00 24.35 C ATOM 72 NZ LYS A 26 -13.131 -3.019 -3.279 1.00 40.02 N ATOM 0 H LYS A 26 -8.436 -0.997 -1.168 1.00 2.54 H new ATOM 0 HA LYS A 26 -6.647 -2.446 -2.845 1.00 35.21 H new ATOM 0 HB2 LYS A 26 -9.464 -1.412 -3.426 1.00 73.53 H new ATOM 0 HB3 LYS A 26 -8.645 -2.701 -4.284 1.00 73.53 H new ATOM 0 HG2 LYS A 26 -8.701 -4.134 -2.271 1.00 12.42 H new ATOM 0 HG3 LYS A 26 -9.400 -2.834 -1.328 1.00 12.42 H new ATOM 0 HD2 LYS A 26 -10.727 -4.213 -3.718 1.00 5.55 H new ATOM 0 HD3 LYS A 26 -11.134 -4.478 -2.034 1.00 5.55 H new ATOM 0 HE2 LYS A 26 -11.897 -2.121 -1.819 1.00 24.35 H new ATOM 0 HE3 LYS A 26 -11.421 -1.794 -3.473 1.00 24.35 H new ATOM 0 HZ1 LYS A 26 -13.781 -2.208 -3.306 1.00 40.02 H new ATOM 0 HZ2 LYS A 26 -13.043 -3.424 -4.233 1.00 40.02 H new ATOM 0 HZ3 LYS A 26 -13.504 -3.740 -2.630 1.00 40.02 H new ATOM 86 N LYS A 27 -6.457 -1.002 -5.078 1.00 71.53 N ATOM 87 CA LYS A 27 -6.060 -0.065 -6.150 1.00 52.34 C ATOM 88 C LYS A 27 -7.282 0.757 -6.614 1.00 52.42 C ATOM 89 O LYS A 27 -7.183 1.972 -6.802 1.00 60.43 O ATOM 90 CB LYS A 27 -5.401 -0.842 -7.332 1.00 31.02 C ATOM 91 CG LYS A 27 -4.545 0.015 -8.314 1.00 64.20 C ATOM 92 CD LYS A 27 -5.360 0.854 -9.337 1.00 23.43 C ATOM 93 CE LYS A 27 -4.470 1.785 -10.182 1.00 75.12 C ATOM 94 NZ LYS A 27 -5.259 2.553 -11.180 1.00 74.45 N ATOM 0 H LYS A 27 -6.315 -1.985 -5.309 1.00 71.53 H new ATOM 0 HA LYS A 27 -5.318 0.633 -5.763 1.00 52.34 H new ATOM 0 HB2 LYS A 27 -4.768 -1.627 -6.918 1.00 31.02 H new ATOM 0 HB3 LYS A 27 -6.189 -1.335 -7.902 1.00 31.02 H new ATOM 0 HG2 LYS A 27 -3.918 0.690 -7.731 1.00 64.20 H new ATOM 0 HG3 LYS A 27 -3.876 -0.648 -8.862 1.00 64.20 H new ATOM 0 HD2 LYS A 27 -5.907 0.182 -9.998 1.00 23.43 H new ATOM 0 HD3 LYS A 27 -6.101 1.450 -8.804 1.00 23.43 H new ATOM 0 HE2 LYS A 27 -3.943 2.478 -9.525 1.00 75.12 H new ATOM 0 HE3 LYS A 27 -3.712 1.194 -10.696 1.00 75.12 H new ATOM 0 HZ1 LYS A 27 -4.616 2.980 -11.877 1.00 74.45 H new ATOM 0 HZ2 LYS A 27 -5.920 1.914 -11.666 1.00 74.45 H new ATOM 0 HZ3 LYS A 27 -5.794 3.303 -10.697 1.00 74.45 H new ATOM 108 N THR A 28 -8.428 0.066 -6.747 1.00 14.42 N ATOM 109 CA THR A 28 -9.709 0.669 -7.161 1.00 50.03 C ATOM 110 C THR A 28 -10.168 1.758 -6.171 1.00 41.22 C ATOM 111 O THR A 28 -10.515 2.877 -6.576 1.00 20.31 O ATOM 112 CB THR A 28 -10.812 -0.435 -7.260 1.00 62.25 C ATOM 113 OG1 THR A 28 -10.864 -1.178 -6.025 1.00 14.51 O ATOM 114 CG2 THR A 28 -10.561 -1.407 -8.420 1.00 65.02 C ATOM 0 H THR A 28 -8.492 -0.936 -6.569 1.00 14.42 H new ATOM 0 HA THR A 28 -9.556 1.132 -8.136 1.00 50.03 H new ATOM 0 HB THR A 28 -11.760 0.069 -7.446 1.00 62.25 H new ATOM 0 HG1 THR A 28 -11.557 -1.868 -6.088 1.00 14.51 H new ATOM 0 HG21 THR A 28 -11.354 -2.154 -8.446 1.00 65.02 H new ATOM 0 HG22 THR A 28 -10.550 -0.856 -9.360 1.00 65.02 H new ATOM 0 HG23 THR A 28 -9.600 -1.902 -8.278 1.00 65.02 H new ATOM 122 N ASP A 29 -10.130 1.413 -4.870 1.00 55.53 N ATOM 123 CA ASP A 29 -10.605 2.300 -3.791 1.00 23.25 C ATOM 124 C ASP A 29 -9.650 3.498 -3.614 1.00 74.44 C ATOM 125 O ASP A 29 -10.078 4.620 -3.340 1.00 11.20 O ATOM 126 CB ASP A 29 -10.746 1.509 -2.457 1.00 40.34 C ATOM 127 CG ASP A 29 -11.798 2.120 -1.509 1.00 70.11 C ATOM 128 OD1 ASP A 29 -11.495 3.100 -0.804 1.00 24.24 O ATOM 129 OD2 ASP A 29 -12.958 1.633 -1.498 1.00 40.40 O ATOM 0 H ASP A 29 -9.772 0.517 -4.539 1.00 55.53 H new ATOM 0 HA ASP A 29 -11.587 2.684 -4.068 1.00 23.25 H new ATOM 0 HB2 ASP A 29 -11.019 0.477 -2.679 1.00 40.34 H new ATOM 0 HB3 ASP A 29 -9.780 1.482 -1.952 1.00 40.34 H new ATOM 134 N PHE A 30 -8.356 3.224 -3.808 1.00 64.31 N ATOM 135 CA PHE A 30 -7.281 4.225 -3.712 1.00 43.13 C ATOM 136 C PHE A 30 -7.357 5.236 -4.869 1.00 31.14 C ATOM 137 O PHE A 30 -7.126 6.439 -4.668 1.00 42.34 O ATOM 138 CB PHE A 30 -5.902 3.509 -3.717 1.00 23.54 C ATOM 139 CG PHE A 30 -4.726 4.461 -3.872 1.00 53.40 C ATOM 140 CD1 PHE A 30 -4.285 5.221 -2.797 1.00 13.14 C ATOM 141 CD2 PHE A 30 -4.086 4.620 -5.106 1.00 1.51 C ATOM 142 CE1 PHE A 30 -3.255 6.106 -2.945 1.00 2.32 C ATOM 143 CE2 PHE A 30 -3.046 5.508 -5.249 1.00 13.05 C ATOM 144 CZ PHE A 30 -2.635 6.248 -4.169 1.00 4.04 C ATOM 0 H PHE A 30 -8.018 2.290 -4.039 1.00 64.31 H new ATOM 0 HA PHE A 30 -7.404 4.775 -2.779 1.00 43.13 H new ATOM 0 HB2 PHE A 30 -5.788 2.951 -2.788 1.00 23.54 H new ATOM 0 HB3 PHE A 30 -5.881 2.783 -4.530 1.00 23.54 H new ATOM 0 HD1 PHE A 30 -4.761 5.111 -1.834 1.00 13.14 H new ATOM 0 HD2 PHE A 30 -4.413 4.039 -5.956 1.00 1.51 H new ATOM 0 HE1 PHE A 30 -2.926 6.696 -2.102 1.00 2.32 H new ATOM 0 HE2 PHE A 30 -2.556 5.622 -6.205 1.00 13.05 H new ATOM 0 HZ PHE A 30 -1.819 6.947 -4.278 1.00 4.04 H new ATOM 154 N ASP A 31 -7.668 4.711 -6.070 1.00 12.25 N ATOM 155 CA ASP A 31 -7.641 5.468 -7.345 1.00 12.55 C ATOM 156 C ASP A 31 -8.451 6.785 -7.259 1.00 31.33 C ATOM 157 O ASP A 31 -8.035 7.817 -7.800 1.00 45.34 O ATOM 158 CB ASP A 31 -8.187 4.557 -8.476 1.00 52.53 C ATOM 159 CG ASP A 31 -8.017 5.133 -9.895 1.00 42.50 C ATOM 160 OD1 ASP A 31 -8.909 5.875 -10.363 1.00 42.31 O ATOM 161 OD2 ASP A 31 -6.990 4.836 -10.555 1.00 44.11 O ATOM 0 H ASP A 31 -7.949 3.738 -6.188 1.00 12.25 H new ATOM 0 HA ASP A 31 -6.611 5.753 -7.560 1.00 12.55 H new ATOM 0 HB2 ASP A 31 -7.681 3.593 -8.425 1.00 52.53 H new ATOM 0 HB3 ASP A 31 -9.246 4.371 -8.297 1.00 52.53 H new ATOM 166 N LYS A 32 -9.560 6.725 -6.495 1.00 1.31 N ATOM 167 CA LYS A 32 -10.491 7.857 -6.239 1.00 33.24 C ATOM 168 C LYS A 32 -9.763 9.156 -5.785 1.00 30.12 C ATOM 169 O LYS A 32 -10.211 10.270 -6.097 1.00 43.15 O ATOM 170 CB LYS A 32 -11.491 7.439 -5.126 1.00 2.45 C ATOM 171 CG LYS A 32 -12.270 6.126 -5.395 1.00 53.02 C ATOM 172 CD LYS A 32 -13.059 5.656 -4.151 1.00 12.02 C ATOM 173 CE LYS A 32 -13.735 4.285 -4.338 1.00 21.41 C ATOM 174 NZ LYS A 32 -14.335 3.800 -3.066 1.00 50.41 N ATOM 0 H LYS A 32 -9.846 5.867 -6.023 1.00 1.31 H new ATOM 0 HA LYS A 32 -10.997 8.077 -7.179 1.00 33.24 H new ATOM 0 HB2 LYS A 32 -10.943 7.332 -4.190 1.00 2.45 H new ATOM 0 HB3 LYS A 32 -12.210 8.246 -4.984 1.00 2.45 H new ATOM 0 HG2 LYS A 32 -12.959 6.277 -6.226 1.00 53.02 H new ATOM 0 HG3 LYS A 32 -11.572 5.346 -5.698 1.00 53.02 H new ATOM 0 HD2 LYS A 32 -12.382 5.606 -3.298 1.00 12.02 H new ATOM 0 HD3 LYS A 32 -13.820 6.398 -3.911 1.00 12.02 H new ATOM 0 HE2 LYS A 32 -14.509 4.360 -5.102 1.00 21.41 H new ATOM 0 HE3 LYS A 32 -13.002 3.562 -4.696 1.00 21.41 H new ATOM 0 HZ1 LYS A 32 -13.911 2.886 -2.809 1.00 50.41 H new ATOM 0 HZ2 LYS A 32 -14.153 4.491 -2.311 1.00 50.41 H new ATOM 0 HZ3 LYS A 32 -15.361 3.683 -3.188 1.00 50.41 H new ATOM 188 N VAL A 33 -8.656 8.987 -5.025 1.00 11.13 N ATOM 189 CA VAL A 33 -7.883 10.105 -4.425 1.00 35.20 C ATOM 190 C VAL A 33 -6.403 10.068 -4.867 1.00 22.53 C ATOM 191 O VAL A 33 -5.577 10.800 -4.307 1.00 23.31 O ATOM 192 CB VAL A 33 -7.985 10.070 -2.845 1.00 43.41 C ATOM 193 CG1 VAL A 33 -9.411 10.451 -2.362 1.00 32.15 C ATOM 194 CG2 VAL A 33 -7.566 8.680 -2.286 1.00 43.22 C ATOM 0 H VAL A 33 -8.270 8.068 -4.808 1.00 11.13 H new ATOM 0 HA VAL A 33 -8.319 11.037 -4.784 1.00 35.20 H new ATOM 0 HB VAL A 33 -7.290 10.814 -2.456 1.00 43.41 H new ATOM 0 HG11 VAL A 33 -9.447 10.417 -1.273 1.00 32.15 H new ATOM 0 HG12 VAL A 33 -9.654 11.458 -2.702 1.00 32.15 H new ATOM 0 HG13 VAL A 33 -10.134 9.746 -2.771 1.00 32.15 H new ATOM 0 HG21 VAL A 33 -7.646 8.686 -1.199 1.00 43.22 H new ATOM 0 HG22 VAL A 33 -8.222 7.911 -2.694 1.00 43.22 H new ATOM 0 HG23 VAL A 33 -6.536 8.468 -2.573 1.00 43.22 H new ATOM 204 N ALA A 34 -6.092 9.268 -5.921 1.00 11.22 N ATOM 205 CA ALA A 34 -4.690 9.003 -6.353 1.00 10.02 C ATOM 206 C ALA A 34 -3.876 10.292 -6.648 1.00 62.13 C ATOM 207 O ALA A 34 -2.663 10.340 -6.381 1.00 71.24 O ATOM 208 CB ALA A 34 -4.688 8.065 -7.572 1.00 21.42 C ATOM 0 H ALA A 34 -6.794 8.794 -6.489 1.00 11.22 H new ATOM 0 HA ALA A 34 -4.188 8.521 -5.514 1.00 10.02 H new ATOM 0 HB1 ALA A 34 -3.661 7.875 -7.883 1.00 21.42 H new ATOM 0 HB2 ALA A 34 -5.167 7.123 -7.307 1.00 21.42 H new ATOM 0 HB3 ALA A 34 -5.235 8.532 -8.391 1.00 21.42 H new ATOM 214 N SER A 35 -4.564 11.341 -7.156 1.00 72.34 N ATOM 215 CA SER A 35 -3.941 12.645 -7.493 1.00 74.21 C ATOM 216 C SER A 35 -3.247 13.294 -6.270 1.00 12.34 C ATOM 217 O SER A 35 -2.202 13.944 -6.411 1.00 24.25 O ATOM 218 CB SER A 35 -5.007 13.612 -8.055 1.00 75.35 C ATOM 219 OG SER A 35 -5.714 13.030 -9.143 1.00 14.31 O ATOM 0 H SER A 35 -5.566 11.308 -7.344 1.00 72.34 H new ATOM 0 HA SER A 35 -3.177 12.453 -8.247 1.00 74.21 H new ATOM 0 HB2 SER A 35 -5.709 13.881 -7.265 1.00 75.35 H new ATOM 0 HB3 SER A 35 -4.527 14.534 -8.383 1.00 75.35 H new ATOM 0 HG SER A 35 -6.382 13.665 -9.476 1.00 14.31 H new ATOM 225 N GLU A 36 -3.821 13.079 -5.072 1.00 3.14 N ATOM 226 CA GLU A 36 -3.312 13.671 -3.818 1.00 1.53 C ATOM 227 C GLU A 36 -2.323 12.724 -3.117 1.00 4.21 C ATOM 228 O GLU A 36 -2.028 12.906 -1.931 1.00 41.52 O ATOM 229 CB GLU A 36 -4.504 14.017 -2.881 1.00 70.52 C ATOM 230 CG GLU A 36 -5.523 14.994 -3.495 1.00 55.21 C ATOM 231 CD GLU A 36 -4.900 16.340 -3.914 1.00 31.13 C ATOM 232 OE1 GLU A 36 -4.607 17.172 -3.029 1.00 24.42 O ATOM 233 OE2 GLU A 36 -4.701 16.576 -5.131 1.00 50.12 O ATOM 0 H GLU A 36 -4.646 12.493 -4.945 1.00 3.14 H new ATOM 0 HA GLU A 36 -2.772 14.587 -4.059 1.00 1.53 H new ATOM 0 HB2 GLU A 36 -5.019 13.095 -2.610 1.00 70.52 H new ATOM 0 HB3 GLU A 36 -4.114 14.448 -1.959 1.00 70.52 H new ATOM 0 HG2 GLU A 36 -5.984 14.528 -4.366 1.00 55.21 H new ATOM 0 HG3 GLU A 36 -6.319 15.179 -2.774 1.00 55.21 H new ATOM 240 N TYR A 37 -1.811 11.703 -3.846 1.00 33.04 N ATOM 241 CA TYR A 37 -0.831 10.740 -3.307 1.00 70.33 C ATOM 242 C TYR A 37 0.383 10.603 -4.250 1.00 72.34 C ATOM 243 O TYR A 37 0.247 10.643 -5.481 1.00 65.23 O ATOM 244 CB TYR A 37 -1.499 9.365 -3.053 1.00 54.24 C ATOM 245 CG TYR A 37 -2.433 9.338 -1.825 1.00 4.34 C ATOM 246 CD1 TYR A 37 -3.696 9.929 -1.859 1.00 11.12 C ATOM 247 CD2 TYR A 37 -2.034 8.748 -0.626 1.00 33.20 C ATOM 248 CE1 TYR A 37 -4.521 9.922 -0.757 1.00 61.00 C ATOM 249 CE2 TYR A 37 -2.859 8.738 0.474 1.00 14.53 C ATOM 250 CZ TYR A 37 -4.100 9.326 0.407 1.00 73.01 C ATOM 251 OH TYR A 37 -4.922 9.311 1.511 1.00 54.23 O ATOM 0 H TYR A 37 -2.066 11.528 -4.818 1.00 33.04 H new ATOM 0 HA TYR A 37 -0.468 11.120 -2.352 1.00 70.33 H new ATOM 0 HB2 TYR A 37 -2.070 9.081 -3.937 1.00 54.24 H new ATOM 0 HB3 TYR A 37 -0.721 8.613 -2.921 1.00 54.24 H new ATOM 0 HD1 TYR A 37 -4.034 10.402 -2.769 1.00 11.12 H new ATOM 0 HD2 TYR A 37 -1.058 8.290 -0.560 1.00 33.20 H new ATOM 0 HE1 TYR A 37 -5.496 10.384 -0.807 1.00 61.00 H new ATOM 0 HE2 TYR A 37 -2.532 8.269 1.390 1.00 14.53 H new ATOM 0 HH TYR A 37 -4.471 8.849 2.248 1.00 54.23 H new ATOM 261 N THR A 38 1.570 10.457 -3.633 1.00 41.44 N ATOM 262 CA THR A 38 2.865 10.322 -4.310 1.00 74.02 C ATOM 263 C THR A 38 3.398 8.903 -4.071 1.00 33.31 C ATOM 264 O THR A 38 3.407 8.424 -2.930 1.00 21.31 O ATOM 265 CB THR A 38 3.900 11.400 -3.790 1.00 55.43 C ATOM 266 OG1 THR A 38 5.165 11.270 -4.467 1.00 44.11 O ATOM 267 CG2 THR A 38 4.129 11.349 -2.263 1.00 41.02 C ATOM 0 H THR A 38 1.653 10.429 -2.617 1.00 41.44 H new ATOM 0 HA THR A 38 2.731 10.493 -5.378 1.00 74.02 H new ATOM 0 HB THR A 38 3.452 12.367 -4.018 1.00 55.43 H new ATOM 0 HG1 THR A 38 5.788 11.948 -4.130 1.00 44.11 H new ATOM 0 HG21 THR A 38 4.850 12.115 -1.977 1.00 41.02 H new ATOM 0 HG22 THR A 38 3.185 11.528 -1.747 1.00 41.02 H new ATOM 0 HG23 THR A 38 4.514 10.368 -1.985 1.00 41.02 H new ATOM 275 N LYS A 39 3.787 8.210 -5.152 1.00 33.00 N ATOM 276 CA LYS A 39 4.377 6.871 -5.054 1.00 12.40 C ATOM 277 C LYS A 39 5.806 6.984 -4.522 1.00 51.32 C ATOM 278 O LYS A 39 6.600 7.772 -5.046 1.00 0.23 O ATOM 279 CB LYS A 39 4.370 6.152 -6.428 1.00 60.14 C ATOM 280 CG LYS A 39 4.903 4.706 -6.369 1.00 63.33 C ATOM 281 CD LYS A 39 4.778 3.954 -7.710 1.00 61.25 C ATOM 282 CE LYS A 39 5.395 2.548 -7.630 1.00 53.54 C ATOM 283 NZ LYS A 39 5.177 1.753 -8.865 1.00 51.15 N ATOM 0 H LYS A 39 3.702 8.559 -6.107 1.00 33.00 H new ATOM 0 HA LYS A 39 3.777 6.276 -4.366 1.00 12.40 H new ATOM 0 HB2 LYS A 39 3.352 6.140 -6.817 1.00 60.14 H new ATOM 0 HB3 LYS A 39 4.974 6.725 -7.132 1.00 60.14 H new ATOM 0 HG2 LYS A 39 5.950 4.724 -6.067 1.00 63.33 H new ATOM 0 HG3 LYS A 39 4.359 4.157 -5.600 1.00 63.33 H new ATOM 0 HD2 LYS A 39 3.727 3.875 -7.987 1.00 61.25 H new ATOM 0 HD3 LYS A 39 5.273 4.525 -8.496 1.00 61.25 H new ATOM 0 HE2 LYS A 39 6.465 2.636 -7.444 1.00 53.54 H new ATOM 0 HE3 LYS A 39 4.967 2.016 -6.781 1.00 53.54 H new ATOM 0 HZ1 LYS A 39 6.026 1.188 -9.069 1.00 51.15 H new ATOM 0 HZ2 LYS A 39 4.364 1.119 -8.731 1.00 51.15 H new ATOM 0 HZ3 LYS A 39 4.988 2.394 -9.662 1.00 51.15 H new ATOM 297 N ILE A 40 6.118 6.226 -3.464 1.00 51.02 N ATOM 298 CA ILE A 40 7.477 6.180 -2.894 1.00 61.44 C ATOM 299 C ILE A 40 8.154 4.827 -3.195 1.00 32.34 C ATOM 300 O ILE A 40 9.350 4.671 -2.946 1.00 11.22 O ATOM 301 CB ILE A 40 7.482 6.497 -1.344 1.00 11.41 C ATOM 302 CG1 ILE A 40 6.646 5.457 -0.531 1.00 1.05 C ATOM 303 CG2 ILE A 40 6.969 7.940 -1.083 1.00 3.24 C ATOM 304 CD1 ILE A 40 6.768 5.570 0.982 1.00 13.23 C ATOM 0 H ILE A 40 5.445 5.631 -2.980 1.00 51.02 H new ATOM 0 HA ILE A 40 8.060 6.964 -3.377 1.00 61.44 H new ATOM 0 HB ILE A 40 8.513 6.422 -0.998 1.00 11.41 H new ATOM 0 HG12 ILE A 40 5.596 5.565 -0.804 1.00 1.05 H new ATOM 0 HG13 ILE A 40 6.952 4.455 -0.831 1.00 1.05 H new ATOM 0 HG21 ILE A 40 6.979 8.142 -0.012 1.00 3.24 H new ATOM 0 HG22 ILE A 40 7.616 8.654 -1.593 1.00 3.24 H new ATOM 0 HG23 ILE A 40 5.951 8.038 -1.461 1.00 3.24 H new ATOM 0 HD11 ILE A 40 6.151 4.806 1.455 1.00 13.23 H new ATOM 0 HD12 ILE A 40 7.808 5.429 1.275 1.00 13.23 H new ATOM 0 HD13 ILE A 40 6.432 6.556 1.301 1.00 13.23 H new ATOM 316 N GLY A 41 7.382 3.865 -3.751 1.00 11.22 N ATOM 317 CA GLY A 41 7.908 2.550 -4.149 1.00 63.30 C ATOM 318 C GLY A 41 6.808 1.508 -4.348 1.00 54.31 C ATOM 319 O GLY A 41 5.612 1.835 -4.321 1.00 43.53 O ATOM 0 H GLY A 41 6.385 3.982 -3.933 1.00 11.22 H new ATOM 0 HA2 GLY A 41 8.474 2.655 -5.074 1.00 63.30 H new ATOM 0 HA3 GLY A 41 8.604 2.197 -3.388 1.00 63.30 H new ATOM 323 N THR A 42 7.227 0.254 -4.593 1.00 33.23 N ATOM 324 CA THR A 42 6.353 -0.937 -4.552 1.00 31.00 C ATOM 325 C THR A 42 7.041 -2.008 -3.685 1.00 20.40 C ATOM 326 O THR A 42 8.238 -2.270 -3.874 1.00 61.13 O ATOM 327 CB THR A 42 6.106 -1.517 -5.992 1.00 63.43 C ATOM 328 OG1 THR A 42 5.656 -0.469 -6.860 1.00 63.04 O ATOM 329 CG2 THR A 42 5.068 -2.668 -6.006 1.00 12.54 C ATOM 0 H THR A 42 8.195 0.034 -4.828 1.00 33.23 H new ATOM 0 HA THR A 42 5.387 -0.654 -4.134 1.00 31.00 H new ATOM 0 HB THR A 42 7.055 -1.927 -6.338 1.00 63.43 H new ATOM 0 HG1 THR A 42 4.712 -0.610 -7.081 1.00 63.04 H new ATOM 0 HG21 THR A 42 4.938 -3.029 -7.026 1.00 12.54 H new ATOM 0 HG22 THR A 42 5.421 -3.484 -5.375 1.00 12.54 H new ATOM 0 HG23 THR A 42 4.114 -2.302 -5.627 1.00 12.54 H new ATOM 337 N ILE A 43 6.303 -2.626 -2.745 1.00 41.13 N ATOM 338 CA ILE A 43 6.827 -3.744 -1.928 1.00 63.34 C ATOM 339 C ILE A 43 6.061 -5.028 -2.266 1.00 10.54 C ATOM 340 O ILE A 43 4.869 -4.994 -2.591 1.00 42.34 O ATOM 341 CB ILE A 43 6.765 -3.472 -0.364 1.00 31.02 C ATOM 342 CG1 ILE A 43 5.298 -3.217 0.115 1.00 11.53 C ATOM 343 CG2 ILE A 43 7.702 -2.297 0.040 1.00 74.04 C ATOM 344 CD1 ILE A 43 5.126 -3.043 1.619 1.00 11.45 C ATOM 0 H ILE A 43 5.339 -2.372 -2.529 1.00 41.13 H new ATOM 0 HA ILE A 43 7.883 -3.849 -2.179 1.00 63.34 H new ATOM 0 HB ILE A 43 7.122 -4.370 0.140 1.00 31.02 H new ATOM 0 HG12 ILE A 43 4.921 -2.324 -0.383 1.00 11.53 H new ATOM 0 HG13 ILE A 43 4.676 -4.051 -0.211 1.00 11.53 H new ATOM 0 HG21 ILE A 43 7.638 -2.134 1.116 1.00 74.04 H new ATOM 0 HG22 ILE A 43 8.729 -2.542 -0.230 1.00 74.04 H new ATOM 0 HG23 ILE A 43 7.396 -1.391 -0.483 1.00 74.04 H new ATOM 0 HD11 ILE A 43 4.074 -2.872 1.847 1.00 11.45 H new ATOM 0 HD12 ILE A 43 5.466 -3.943 2.131 1.00 11.45 H new ATOM 0 HD13 ILE A 43 5.714 -2.190 1.956 1.00 11.45 H new ATOM 356 N SER A 44 6.778 -6.151 -2.220 1.00 33.34 N ATOM 357 CA SER A 44 6.201 -7.487 -2.377 1.00 23.22 C ATOM 358 C SER A 44 5.810 -8.047 -1.006 1.00 41.13 C ATOM 359 O SER A 44 6.077 -7.428 0.024 1.00 24.41 O ATOM 360 CB SER A 44 7.230 -8.413 -3.063 1.00 52.40 C ATOM 361 OG SER A 44 7.628 -7.888 -4.315 1.00 12.32 O ATOM 0 H SER A 44 7.787 -6.159 -2.071 1.00 33.34 H new ATOM 0 HA SER A 44 5.307 -7.429 -2.997 1.00 23.22 H new ATOM 0 HB2 SER A 44 8.102 -8.532 -2.421 1.00 52.40 H new ATOM 0 HB3 SER A 44 6.798 -9.404 -3.201 1.00 52.40 H new ATOM 0 HG SER A 44 8.281 -8.490 -4.730 1.00 12.32 H new ATOM 367 N THR A 45 5.148 -9.195 -1.016 1.00 21.44 N ATOM 368 CA THR A 45 4.898 -10.006 0.175 1.00 62.40 C ATOM 369 C THR A 45 6.088 -10.960 0.399 1.00 43.15 C ATOM 370 O THR A 45 6.983 -11.061 -0.452 1.00 60.41 O ATOM 371 CB THR A 45 3.577 -10.810 0.010 1.00 4.34 C ATOM 372 OG1 THR A 45 3.583 -11.455 -1.274 1.00 64.24 O ATOM 373 CG2 THR A 45 2.326 -9.919 0.131 1.00 71.22 C ATOM 0 H THR A 45 4.760 -9.600 -1.868 1.00 21.44 H new ATOM 0 HA THR A 45 4.793 -9.355 1.043 1.00 62.40 H new ATOM 0 HB THR A 45 3.530 -11.544 0.815 1.00 4.34 H new ATOM 0 HG1 THR A 45 3.539 -12.426 -1.152 1.00 64.24 H new ATOM 0 HG21 THR A 45 1.431 -10.529 0.008 1.00 71.22 H new ATOM 0 HG22 THR A 45 2.310 -9.445 1.113 1.00 71.22 H new ATOM 0 HG23 THR A 45 2.350 -9.151 -0.642 1.00 71.22 H new ATOM 381 N THR A 46 6.129 -11.628 1.554 1.00 14.12 N ATOM 382 CA THR A 46 7.188 -12.609 1.863 1.00 30.43 C ATOM 383 C THR A 46 6.959 -13.965 1.107 1.00 50.22 C ATOM 384 O THR A 46 7.841 -14.834 1.076 1.00 20.43 O ATOM 385 CB THR A 46 7.263 -12.816 3.409 1.00 33.52 C ATOM 386 OG1 THR A 46 7.176 -11.531 4.054 1.00 4.11 O ATOM 387 CG2 THR A 46 8.567 -13.492 3.866 1.00 53.52 C ATOM 0 H THR A 46 5.441 -11.511 2.298 1.00 14.12 H new ATOM 0 HA THR A 46 8.144 -12.220 1.512 1.00 30.43 H new ATOM 0 HB THR A 46 6.436 -13.471 3.683 1.00 33.52 H new ATOM 0 HG1 THR A 46 6.261 -11.387 4.375 1.00 4.11 H new ATOM 0 HG21 THR A 46 8.557 -13.607 4.950 1.00 53.52 H new ATOM 0 HG22 THR A 46 8.652 -14.473 3.398 1.00 53.52 H new ATOM 0 HG23 THR A 46 9.418 -12.876 3.575 1.00 53.52 H new ATOM 395 N GLY A 47 5.766 -14.117 0.487 1.00 43.50 N ATOM 396 CA GLY A 47 5.417 -15.301 -0.325 1.00 44.31 C ATOM 397 C GLY A 47 3.957 -15.247 -0.784 1.00 44.53 C ATOM 398 O GLY A 47 3.358 -14.167 -0.778 1.00 41.34 O ATOM 0 H GLY A 47 5.021 -13.422 0.537 1.00 43.50 H new ATOM 0 HA2 GLY A 47 6.072 -15.355 -1.194 1.00 44.31 H new ATOM 0 HA3 GLY A 47 5.585 -16.207 0.257 1.00 44.31 H new ATOM 402 N GLU A 48 3.376 -16.395 -1.199 1.00 33.42 N ATOM 403 CA GLU A 48 1.925 -16.493 -1.490 1.00 21.21 C ATOM 404 C GLU A 48 1.166 -16.594 -0.146 1.00 33.32 C ATOM 405 O GLU A 48 0.808 -17.686 0.319 1.00 72.55 O ATOM 406 CB GLU A 48 1.595 -17.704 -2.416 1.00 21.33 C ATOM 407 CG GLU A 48 2.076 -17.592 -3.887 1.00 31.12 C ATOM 408 CD GLU A 48 3.607 -17.529 -4.062 1.00 33.24 C ATOM 409 OE1 GLU A 48 4.314 -18.423 -3.536 1.00 44.01 O ATOM 410 OE2 GLU A 48 4.115 -16.593 -4.718 1.00 73.01 O ATOM 0 H GLU A 48 3.887 -17.266 -1.340 1.00 33.42 H new ATOM 0 HA GLU A 48 1.608 -15.602 -2.032 1.00 21.21 H new ATOM 0 HB2 GLU A 48 2.036 -18.600 -1.979 1.00 21.33 H new ATOM 0 HB3 GLU A 48 0.515 -17.849 -2.419 1.00 21.33 H new ATOM 0 HG2 GLU A 48 1.695 -18.447 -4.445 1.00 31.12 H new ATOM 0 HG3 GLU A 48 1.636 -16.699 -4.332 1.00 31.12 H new ATOM 417 N MET A 49 0.986 -15.422 0.486 1.00 41.10 N ATOM 418 CA MET A 49 0.480 -15.287 1.868 1.00 34.05 C ATOM 419 C MET A 49 -1.045 -15.090 1.875 1.00 72.11 C ATOM 420 O MET A 49 -1.603 -14.470 0.959 1.00 34.11 O ATOM 421 CB MET A 49 1.206 -14.093 2.564 1.00 21.24 C ATOM 422 CG MET A 49 2.741 -14.228 2.579 1.00 30.33 C ATOM 423 SD MET A 49 3.614 -12.732 3.105 1.00 11.11 S ATOM 424 CE MET A 49 3.208 -12.667 4.846 1.00 2.22 C ATOM 0 H MET A 49 1.191 -14.525 0.046 1.00 41.10 H new ATOM 0 HA MET A 49 0.690 -16.202 2.421 1.00 34.05 H new ATOM 0 HB2 MET A 49 0.936 -13.168 2.055 1.00 21.24 H new ATOM 0 HB3 MET A 49 0.847 -14.009 3.590 1.00 21.24 H new ATOM 0 HG2 MET A 49 3.016 -15.048 3.243 1.00 30.33 H new ATOM 0 HG3 MET A 49 3.080 -14.500 1.580 1.00 30.33 H new ATOM 0 HE1 MET A 49 3.921 -12.024 5.362 1.00 2.22 H new ATOM 0 HE2 MET A 49 2.202 -12.266 4.970 1.00 2.22 H new ATOM 0 HE3 MET A 49 3.253 -13.671 5.268 1.00 2.22 H new ATOM 434 N SER A 50 -1.701 -15.639 2.915 1.00 23.34 N ATOM 435 CA SER A 50 -3.161 -15.526 3.131 1.00 2.23 C ATOM 436 C SER A 50 -3.587 -14.034 3.311 1.00 10.31 C ATOM 437 O SER A 50 -2.797 -13.254 3.818 1.00 23.34 O ATOM 438 CB SER A 50 -3.533 -16.412 4.351 1.00 72.03 C ATOM 439 OG SER A 50 -2.668 -16.187 5.456 1.00 32.25 O ATOM 0 H SER A 50 -1.229 -16.180 3.639 1.00 23.34 H new ATOM 0 HA SER A 50 -3.709 -15.882 2.259 1.00 2.23 H new ATOM 0 HB2 SER A 50 -4.561 -16.207 4.648 1.00 72.03 H new ATOM 0 HB3 SER A 50 -3.488 -17.462 4.063 1.00 72.03 H new ATOM 0 HG SER A 50 -2.936 -16.761 6.203 1.00 32.25 H new ATOM 445 N PRO A 51 -4.853 -13.637 2.913 1.00 51.12 N ATOM 446 CA PRO A 51 -5.270 -12.207 2.695 1.00 33.23 C ATOM 447 C PRO A 51 -4.852 -11.205 3.807 1.00 61.01 C ATOM 448 O PRO A 51 -4.205 -10.196 3.514 1.00 23.42 O ATOM 449 CB PRO A 51 -6.823 -12.290 2.558 1.00 44.32 C ATOM 450 CG PRO A 51 -7.191 -13.681 2.988 1.00 3.13 C ATOM 451 CD PRO A 51 -6.000 -14.544 2.656 1.00 33.42 C ATOM 0 HA PRO A 51 -4.762 -11.801 1.820 1.00 33.23 H new ATOM 0 HB2 PRO A 51 -7.312 -11.544 3.184 1.00 44.32 H new ATOM 0 HB3 PRO A 51 -7.137 -12.101 1.531 1.00 44.32 H new ATOM 0 HG2 PRO A 51 -7.413 -13.714 4.055 1.00 3.13 H new ATOM 0 HG3 PRO A 51 -8.083 -14.028 2.466 1.00 3.13 H new ATOM 0 HD2 PRO A 51 -5.959 -15.435 3.283 1.00 33.42 H new ATOM 0 HD3 PRO A 51 -6.023 -14.883 1.620 1.00 33.42 H new ATOM 459 N LEU A 52 -5.223 -11.489 5.071 1.00 35.02 N ATOM 460 CA LEU A 52 -4.962 -10.568 6.211 1.00 70.42 C ATOM 461 C LEU A 52 -3.481 -10.620 6.619 1.00 31.10 C ATOM 462 O LEU A 52 -2.904 -9.609 7.007 1.00 43.40 O ATOM 463 CB LEU A 52 -5.861 -10.897 7.443 1.00 35.34 C ATOM 464 CG LEU A 52 -7.413 -10.753 7.269 1.00 41.51 C ATOM 465 CD1 LEU A 52 -7.788 -9.386 6.662 1.00 4.12 C ATOM 466 CD2 LEU A 52 -8.028 -11.923 6.467 1.00 24.45 C ATOM 0 H LEU A 52 -5.705 -12.348 5.335 1.00 35.02 H new ATOM 0 HA LEU A 52 -5.209 -9.561 5.874 1.00 70.42 H new ATOM 0 HB2 LEU A 52 -5.651 -11.922 7.748 1.00 35.34 H new ATOM 0 HB3 LEU A 52 -5.554 -10.251 8.265 1.00 35.34 H new ATOM 0 HG LEU A 52 -7.847 -10.800 8.268 1.00 41.51 H new ATOM 0 HD11 LEU A 52 -8.871 -9.320 6.555 1.00 4.12 H new ATOM 0 HD12 LEU A 52 -7.439 -8.589 7.318 1.00 4.12 H new ATOM 0 HD13 LEU A 52 -7.320 -9.282 5.683 1.00 4.12 H new ATOM 0 HD21 LEU A 52 -9.104 -11.775 6.375 1.00 24.45 H new ATOM 0 HD22 LEU A 52 -7.580 -11.958 5.474 1.00 24.45 H new ATOM 0 HD23 LEU A 52 -7.834 -12.862 6.986 1.00 24.45 H new ATOM 478 N ASP A 53 -2.885 -11.812 6.498 1.00 13.42 N ATOM 479 CA ASP A 53 -1.465 -12.055 6.827 1.00 33.10 C ATOM 480 C ASP A 53 -0.541 -11.284 5.862 1.00 23.45 C ATOM 481 O ASP A 53 0.484 -10.728 6.267 1.00 73.34 O ATOM 482 CB ASP A 53 -1.203 -13.577 6.756 1.00 2.12 C ATOM 483 CG ASP A 53 0.221 -13.998 7.138 1.00 62.33 C ATOM 484 OD1 ASP A 53 0.615 -13.796 8.314 1.00 74.01 O ATOM 485 OD2 ASP A 53 0.949 -14.558 6.289 1.00 14.20 O ATOM 0 H ASP A 53 -3.373 -12.644 6.167 1.00 13.42 H new ATOM 0 HA ASP A 53 -1.249 -11.695 7.833 1.00 33.10 H new ATOM 0 HB2 ASP A 53 -1.907 -14.085 7.415 1.00 2.12 H new ATOM 0 HB3 ASP A 53 -1.410 -13.921 5.743 1.00 2.12 H new ATOM 490 N ALA A 54 -0.968 -11.237 4.587 1.00 33.44 N ATOM 491 CA ALA A 54 -0.296 -10.487 3.518 1.00 71.24 C ATOM 492 C ALA A 54 -0.452 -8.978 3.766 1.00 32.25 C ATOM 493 O ALA A 54 0.521 -8.230 3.690 1.00 42.41 O ATOM 494 CB ALA A 54 -0.880 -10.890 2.147 1.00 64.22 C ATOM 0 H ALA A 54 -1.803 -11.728 4.269 1.00 33.44 H new ATOM 0 HA ALA A 54 0.768 -10.725 3.517 1.00 71.24 H new ATOM 0 HB1 ALA A 54 -0.377 -10.330 1.359 1.00 64.22 H new ATOM 0 HB2 ALA A 54 -0.729 -11.958 1.987 1.00 64.22 H new ATOM 0 HB3 ALA A 54 -1.947 -10.667 2.126 1.00 64.22 H new ATOM 500 N ARG A 55 -1.689 -8.567 4.123 1.00 53.54 N ATOM 501 CA ARG A 55 -2.029 -7.157 4.414 1.00 4.14 C ATOM 502 C ARG A 55 -1.145 -6.577 5.523 1.00 44.21 C ATOM 503 O ARG A 55 -0.534 -5.540 5.330 1.00 1.34 O ATOM 504 CB ARG A 55 -3.528 -7.009 4.811 1.00 12.24 C ATOM 505 CG ARG A 55 -4.502 -6.986 3.619 1.00 21.35 C ATOM 506 CD ARG A 55 -5.982 -6.923 4.051 1.00 41.13 C ATOM 507 NE ARG A 55 -6.881 -6.730 2.902 1.00 2.12 N ATOM 508 CZ ARG A 55 -7.131 -7.633 1.943 1.00 2.53 C ATOM 509 NH1 ARG A 55 -6.561 -8.842 1.961 1.00 71.10 N ATOM 510 NH2 ARG A 55 -7.942 -7.315 0.952 1.00 12.44 N ATOM 0 H ARG A 55 -2.480 -9.204 4.217 1.00 53.54 H new ATOM 0 HA ARG A 55 -1.847 -6.595 3.498 1.00 4.14 H new ATOM 0 HB2 ARG A 55 -3.800 -7.833 5.471 1.00 12.24 H new ATOM 0 HB3 ARG A 55 -3.651 -6.089 5.383 1.00 12.24 H new ATOM 0 HG2 ARG A 55 -4.276 -6.126 2.989 1.00 21.35 H new ATOM 0 HG3 ARG A 55 -4.344 -7.877 3.011 1.00 21.35 H new ATOM 0 HD2 ARG A 55 -6.248 -7.844 4.570 1.00 41.13 H new ATOM 0 HD3 ARG A 55 -6.119 -6.107 4.760 1.00 41.13 H new ATOM 0 HE ARG A 55 -7.356 -5.830 2.829 1.00 2.12 H new ATOM 0 HH11 ARG A 55 -5.921 -9.093 2.715 1.00 71.10 H new ATOM 0 HH12 ARG A 55 -6.766 -9.513 1.221 1.00 71.10 H new ATOM 0 HH21 ARG A 55 -8.371 -6.390 0.921 1.00 12.44 H new ATOM 0 HH22 ARG A 55 -8.140 -7.994 0.217 1.00 12.44 H new ATOM 524 N GLU A 56 -1.069 -7.288 6.658 1.00 4.32 N ATOM 525 CA GLU A 56 -0.357 -6.821 7.867 1.00 3.30 C ATOM 526 C GLU A 56 1.171 -6.866 7.686 1.00 54.24 C ATOM 527 O GLU A 56 1.898 -6.108 8.338 1.00 1.21 O ATOM 528 CB GLU A 56 -0.798 -7.663 9.085 1.00 50.04 C ATOM 529 CG GLU A 56 -2.301 -7.558 9.405 1.00 52.44 C ATOM 530 CD GLU A 56 -2.722 -8.352 10.653 1.00 23.43 C ATOM 531 OE1 GLU A 56 -2.734 -9.603 10.605 1.00 15.24 O ATOM 532 OE2 GLU A 56 -3.056 -7.726 11.687 1.00 44.32 O ATOM 0 H GLU A 56 -1.499 -8.206 6.768 1.00 4.32 H new ATOM 0 HA GLU A 56 -0.622 -5.778 8.039 1.00 3.30 H new ATOM 0 HB2 GLU A 56 -0.548 -8.708 8.902 1.00 50.04 H new ATOM 0 HB3 GLU A 56 -0.228 -7.347 9.958 1.00 50.04 H new ATOM 0 HG2 GLU A 56 -2.561 -6.509 9.547 1.00 52.44 H new ATOM 0 HG3 GLU A 56 -2.872 -7.915 8.548 1.00 52.44 H new ATOM 539 N ASP A 57 1.638 -7.767 6.799 1.00 32.11 N ATOM 540 CA ASP A 57 3.043 -7.804 6.332 1.00 65.02 C ATOM 541 C ASP A 57 3.367 -6.492 5.592 1.00 52.34 C ATOM 542 O ASP A 57 4.343 -5.788 5.902 1.00 64.12 O ATOM 543 CB ASP A 57 3.233 -9.028 5.393 1.00 43.23 C ATOM 544 CG ASP A 57 4.630 -9.137 4.751 1.00 72.42 C ATOM 545 OD1 ASP A 57 5.607 -9.418 5.480 1.00 33.41 O ATOM 546 OD2 ASP A 57 4.762 -8.966 3.512 1.00 65.31 O ATOM 0 H ASP A 57 1.052 -8.492 6.384 1.00 32.11 H new ATOM 0 HA ASP A 57 3.722 -7.902 7.179 1.00 65.02 H new ATOM 0 HB2 ASP A 57 3.037 -9.938 5.960 1.00 43.23 H new ATOM 0 HB3 ASP A 57 2.487 -8.980 4.600 1.00 43.23 H new ATOM 551 N LEU A 58 2.479 -6.164 4.644 1.00 30.02 N ATOM 552 CA LEU A 58 2.580 -4.961 3.811 1.00 3.32 C ATOM 553 C LEU A 58 2.366 -3.669 4.640 1.00 45.21 C ATOM 554 O LEU A 58 2.967 -2.645 4.322 1.00 30.23 O ATOM 555 CB LEU A 58 1.580 -5.062 2.630 1.00 24.12 C ATOM 556 CG LEU A 58 1.811 -6.277 1.666 1.00 22.41 C ATOM 557 CD1 LEU A 58 0.659 -6.433 0.652 1.00 61.15 C ATOM 558 CD2 LEU A 58 3.177 -6.190 0.948 1.00 74.04 C ATOM 0 H LEU A 58 1.660 -6.735 4.432 1.00 30.02 H new ATOM 0 HA LEU A 58 3.590 -4.900 3.406 1.00 3.32 H new ATOM 0 HB2 LEU A 58 0.570 -5.125 3.034 1.00 24.12 H new ATOM 0 HB3 LEU A 58 1.634 -4.141 2.049 1.00 24.12 H new ATOM 0 HG LEU A 58 1.824 -7.172 2.288 1.00 22.41 H new ATOM 0 HD11 LEU A 58 0.858 -7.286 0.003 1.00 61.15 H new ATOM 0 HD12 LEU A 58 -0.277 -6.595 1.187 1.00 61.15 H new ATOM 0 HD13 LEU A 58 0.581 -5.529 0.049 1.00 61.15 H new ATOM 0 HD21 LEU A 58 3.298 -7.050 0.290 1.00 74.04 H new ATOM 0 HD22 LEU A 58 3.221 -5.274 0.359 1.00 74.04 H new ATOM 0 HD23 LEU A 58 3.977 -6.184 1.688 1.00 74.04 H new ATOM 570 N ILE A 59 1.534 -3.737 5.713 1.00 72.34 N ATOM 571 CA ILE A 59 1.350 -2.613 6.673 1.00 62.45 C ATOM 572 C ILE A 59 2.665 -2.361 7.421 1.00 70.33 C ATOM 573 O ILE A 59 3.138 -1.235 7.460 1.00 4.10 O ATOM 574 CB ILE A 59 0.199 -2.887 7.734 1.00 31.20 C ATOM 575 CG1 ILE A 59 -1.198 -2.958 7.049 1.00 23.43 C ATOM 576 CG2 ILE A 59 0.188 -1.822 8.874 1.00 55.03 C ATOM 577 CD1 ILE A 59 -2.354 -3.342 7.969 1.00 20.35 C ATOM 0 H ILE A 59 0.977 -4.562 5.936 1.00 72.34 H new ATOM 0 HA ILE A 59 1.056 -1.741 6.089 1.00 62.45 H new ATOM 0 HB ILE A 59 0.414 -3.856 8.185 1.00 31.20 H new ATOM 0 HG12 ILE A 59 -1.416 -1.987 6.603 1.00 23.43 H new ATOM 0 HG13 ILE A 59 -1.149 -3.679 6.233 1.00 23.43 H new ATOM 0 HG21 ILE A 59 -0.614 -2.049 9.576 1.00 55.03 H new ATOM 0 HG22 ILE A 59 1.144 -1.840 9.398 1.00 55.03 H new ATOM 0 HG23 ILE A 59 0.027 -0.833 8.446 1.00 55.03 H new ATOM 0 HD11 ILE A 59 -3.282 -3.364 7.398 1.00 20.35 H new ATOM 0 HD12 ILE A 59 -2.167 -4.328 8.396 1.00 20.35 H new ATOM 0 HD13 ILE A 59 -2.439 -2.609 8.772 1.00 20.35 H new ATOM 589 N LYS A 60 3.221 -3.449 7.997 1.00 35.30 N ATOM 590 CA LYS A 60 4.495 -3.447 8.760 1.00 44.15 C ATOM 591 C LYS A 60 5.622 -2.749 7.974 1.00 11.12 C ATOM 592 O LYS A 60 6.183 -1.717 8.403 1.00 31.13 O ATOM 593 CB LYS A 60 4.871 -4.934 9.069 1.00 30.44 C ATOM 594 CG LYS A 60 6.283 -5.202 9.647 1.00 45.12 C ATOM 595 CD LYS A 60 6.481 -4.671 11.085 1.00 52.12 C ATOM 596 CE LYS A 60 7.869 -5.040 11.649 1.00 44.44 C ATOM 597 NZ LYS A 60 8.044 -4.612 13.057 1.00 51.32 N ATOM 0 H LYS A 60 2.791 -4.373 7.945 1.00 35.30 H new ATOM 0 HA LYS A 60 4.368 -2.888 9.687 1.00 44.15 H new ATOM 0 HB2 LYS A 60 4.138 -5.329 9.772 1.00 30.44 H new ATOM 0 HB3 LYS A 60 4.769 -5.507 8.147 1.00 30.44 H new ATOM 0 HG2 LYS A 60 6.471 -6.276 9.637 1.00 45.12 H new ATOM 0 HG3 LYS A 60 7.025 -4.742 8.995 1.00 45.12 H new ATOM 0 HD2 LYS A 60 6.363 -3.587 11.091 1.00 52.12 H new ATOM 0 HD3 LYS A 60 5.706 -5.080 11.733 1.00 52.12 H new ATOM 0 HE2 LYS A 60 8.010 -6.119 11.581 1.00 44.44 H new ATOM 0 HE3 LYS A 60 8.641 -4.578 11.034 1.00 44.44 H new ATOM 0 HZ1 LYS A 60 8.992 -4.884 13.387 1.00 51.32 H new ATOM 0 HZ2 LYS A 60 7.937 -3.580 13.122 1.00 51.32 H new ATOM 0 HZ3 LYS A 60 7.325 -5.072 13.652 1.00 51.32 H new ATOM 611 N LYS A 61 5.870 -3.293 6.779 1.00 3.41 N ATOM 612 CA LYS A 61 6.944 -2.847 5.896 1.00 63.12 C ATOM 613 C LYS A 61 6.692 -1.419 5.388 1.00 72.03 C ATOM 614 O LYS A 61 7.559 -0.566 5.545 1.00 74.41 O ATOM 615 CB LYS A 61 7.102 -3.885 4.753 1.00 13.30 C ATOM 616 CG LYS A 61 7.717 -5.228 5.249 1.00 21.51 C ATOM 617 CD LYS A 61 7.234 -6.476 4.486 1.00 32.34 C ATOM 618 CE LYS A 61 7.565 -6.469 2.996 1.00 4.51 C ATOM 619 NZ LYS A 61 7.153 -7.744 2.372 1.00 65.11 N ATOM 0 H LYS A 61 5.323 -4.064 6.396 1.00 3.41 H new ATOM 0 HA LYS A 61 7.886 -2.794 6.442 1.00 63.12 H new ATOM 0 HB2 LYS A 61 6.127 -4.079 4.305 1.00 13.30 H new ATOM 0 HB3 LYS A 61 7.735 -3.466 3.971 1.00 13.30 H new ATOM 0 HG2 LYS A 61 8.802 -5.167 5.169 1.00 21.51 H new ATOM 0 HG3 LYS A 61 7.482 -5.351 6.306 1.00 21.51 H new ATOM 0 HD2 LYS A 61 7.680 -7.361 4.941 1.00 32.34 H new ATOM 0 HD3 LYS A 61 6.154 -6.565 4.606 1.00 32.34 H new ATOM 0 HE2 LYS A 61 7.058 -5.637 2.508 1.00 4.51 H new ATOM 0 HE3 LYS A 61 8.635 -6.317 2.855 1.00 4.51 H new ATOM 0 HZ1 LYS A 61 6.899 -7.578 1.377 1.00 65.11 H new ATOM 0 HZ2 LYS A 61 7.939 -8.424 2.420 1.00 65.11 H new ATOM 0 HZ3 LYS A 61 6.331 -8.129 2.879 1.00 65.11 H new ATOM 633 N ALA A 62 5.473 -1.145 4.867 1.00 33.51 N ATOM 634 CA ALA A 62 5.114 0.198 4.339 1.00 21.41 C ATOM 635 C ALA A 62 5.135 1.275 5.439 1.00 41.11 C ATOM 636 O ALA A 62 5.412 2.441 5.160 1.00 24.12 O ATOM 637 CB ALA A 62 3.744 0.180 3.662 1.00 14.12 C ATOM 0 H ALA A 62 4.722 -1.832 4.800 1.00 33.51 H new ATOM 0 HA ALA A 62 5.872 0.453 3.598 1.00 21.41 H new ATOM 0 HB1 ALA A 62 3.511 1.176 3.287 1.00 14.12 H new ATOM 0 HB2 ALA A 62 3.758 -0.526 2.832 1.00 14.12 H new ATOM 0 HB3 ALA A 62 2.985 -0.123 4.384 1.00 14.12 H new ATOM 643 N ASP A 63 4.856 0.864 6.687 1.00 3.21 N ATOM 644 CA ASP A 63 4.901 1.758 7.858 1.00 44.34 C ATOM 645 C ASP A 63 6.352 2.179 8.117 1.00 43.32 C ATOM 646 O ASP A 63 6.653 3.375 8.254 1.00 51.15 O ATOM 647 CB ASP A 63 4.313 1.046 9.095 1.00 32.14 C ATOM 648 CG ASP A 63 4.367 1.891 10.374 1.00 22.05 C ATOM 649 OD1 ASP A 63 3.554 2.832 10.507 1.00 30.24 O ATOM 650 OD2 ASP A 63 5.216 1.625 11.250 1.00 52.21 O ATOM 0 H ASP A 63 4.593 -0.095 6.913 1.00 3.21 H new ATOM 0 HA ASP A 63 4.301 2.647 7.661 1.00 44.34 H new ATOM 0 HB2 ASP A 63 3.277 0.777 8.891 1.00 32.14 H new ATOM 0 HB3 ASP A 63 4.857 0.116 9.261 1.00 32.14 H new ATOM 655 N GLU A 64 7.246 1.173 8.140 1.00 74.15 N ATOM 656 CA GLU A 64 8.701 1.396 8.257 1.00 64.11 C ATOM 657 C GLU A 64 9.262 2.163 7.029 1.00 1.43 C ATOM 658 O GLU A 64 10.282 2.846 7.137 1.00 74.40 O ATOM 659 CB GLU A 64 9.418 0.039 8.452 1.00 43.05 C ATOM 660 CG GLU A 64 9.007 -0.698 9.741 1.00 5.12 C ATOM 661 CD GLU A 64 9.722 -2.046 9.916 1.00 72.05 C ATOM 662 OE1 GLU A 64 9.290 -3.042 9.298 1.00 21.43 O ATOM 663 OE2 GLU A 64 10.733 -2.107 10.659 1.00 3.13 O ATOM 0 H GLU A 64 6.984 0.189 8.079 1.00 74.15 H new ATOM 0 HA GLU A 64 8.889 2.022 9.129 1.00 64.11 H new ATOM 0 HB2 GLU A 64 9.206 -0.600 7.595 1.00 43.05 H new ATOM 0 HB3 GLU A 64 10.495 0.206 8.467 1.00 43.05 H new ATOM 0 HG2 GLU A 64 9.224 -0.064 10.600 1.00 5.12 H new ATOM 0 HG3 GLU A 64 7.930 -0.863 9.731 1.00 5.12 H new ATOM 670 N LYS A 65 8.570 2.054 5.875 1.00 52.01 N ATOM 671 CA LYS A 65 8.912 2.803 4.637 1.00 2.34 C ATOM 672 C LYS A 65 8.350 4.248 4.657 1.00 4.21 C ATOM 673 O LYS A 65 8.677 5.047 3.766 1.00 40.51 O ATOM 674 CB LYS A 65 8.372 2.060 3.381 1.00 73.11 C ATOM 675 CG LYS A 65 8.986 0.663 3.125 1.00 31.30 C ATOM 676 CD LYS A 65 10.512 0.687 2.891 1.00 52.21 C ATOM 677 CE LYS A 65 10.923 1.506 1.657 1.00 63.21 C ATOM 678 NZ LYS A 65 12.377 1.410 1.376 1.00 20.14 N ATOM 0 H LYS A 65 7.758 1.446 5.771 1.00 52.01 H new ATOM 0 HA LYS A 65 10.000 2.860 4.593 1.00 2.34 H new ATOM 0 HB2 LYS A 65 7.292 1.952 3.480 1.00 73.11 H new ATOM 0 HB3 LYS A 65 8.551 2.684 2.505 1.00 73.11 H new ATOM 0 HG2 LYS A 65 8.768 0.019 3.977 1.00 31.30 H new ATOM 0 HG3 LYS A 65 8.501 0.217 2.256 1.00 31.30 H new ATOM 0 HD2 LYS A 65 11.002 1.100 3.773 1.00 52.21 H new ATOM 0 HD3 LYS A 65 10.872 -0.336 2.776 1.00 52.21 H new ATOM 0 HE2 LYS A 65 10.364 1.157 0.789 1.00 63.21 H new ATOM 0 HE3 LYS A 65 10.653 2.551 1.811 1.00 63.21 H new ATOM 0 HZ1 LYS A 65 12.606 1.978 0.536 1.00 20.14 H new ATOM 0 HZ2 LYS A 65 12.913 1.768 2.193 1.00 20.14 H new ATOM 0 HZ3 LYS A 65 12.632 0.417 1.203 1.00 20.14 H new ATOM 692 N GLY A 66 7.481 4.564 5.648 1.00 33.35 N ATOM 693 CA GLY A 66 6.928 5.923 5.810 1.00 1.23 C ATOM 694 C GLY A 66 5.670 6.199 4.977 1.00 61.35 C ATOM 695 O GLY A 66 5.208 7.343 4.919 1.00 12.21 O ATOM 0 H GLY A 66 7.151 3.895 6.344 1.00 33.35 H new ATOM 0 HA2 GLY A 66 6.695 6.084 6.862 1.00 1.23 H new ATOM 0 HA3 GLY A 66 7.695 6.649 5.539 1.00 1.23 H new ATOM 699 N ALA A 67 5.111 5.150 4.345 1.00 41.14 N ATOM 700 CA ALA A 67 3.894 5.251 3.509 1.00 71.24 C ATOM 701 C ALA A 67 2.635 5.512 4.359 1.00 0.40 C ATOM 702 O ALA A 67 2.493 4.961 5.461 1.00 60.43 O ATOM 703 CB ALA A 67 3.724 3.970 2.673 1.00 33.13 C ATOM 0 H ALA A 67 5.490 4.204 4.398 1.00 41.14 H new ATOM 0 HA ALA A 67 4.016 6.103 2.841 1.00 71.24 H new ATOM 0 HB1 ALA A 67 2.826 4.052 2.060 1.00 33.13 H new ATOM 0 HB2 ALA A 67 4.593 3.839 2.028 1.00 33.13 H new ATOM 0 HB3 ALA A 67 3.633 3.111 3.338 1.00 33.13 H new ATOM 709 N ASP A 68 1.724 6.347 3.820 1.00 30.23 N ATOM 710 CA ASP A 68 0.419 6.642 4.447 1.00 20.41 C ATOM 711 C ASP A 68 -0.603 5.568 4.044 1.00 1.11 C ATOM 712 O ASP A 68 -1.439 5.163 4.858 1.00 32.12 O ATOM 713 CB ASP A 68 -0.094 8.050 4.039 1.00 72.54 C ATOM 714 CG ASP A 68 0.744 9.201 4.635 1.00 73.32 C ATOM 715 OD1 ASP A 68 1.726 9.638 3.998 1.00 4.02 O ATOM 716 OD2 ASP A 68 0.424 9.681 5.740 1.00 22.33 O ATOM 0 H ASP A 68 1.872 6.836 2.937 1.00 30.23 H new ATOM 0 HA ASP A 68 0.547 6.633 5.529 1.00 20.41 H new ATOM 0 HB2 ASP A 68 -0.088 8.130 2.952 1.00 72.54 H new ATOM 0 HB3 ASP A 68 -1.130 8.159 4.361 1.00 72.54 H new ATOM 721 N VAL A 69 -0.521 5.104 2.774 1.00 3.20 N ATOM 722 CA VAL A 69 -1.425 4.069 2.221 1.00 54.43 C ATOM 723 C VAL A 69 -0.614 2.968 1.500 1.00 53.04 C ATOM 724 O VAL A 69 0.391 3.246 0.822 1.00 22.01 O ATOM 725 CB VAL A 69 -2.510 4.680 1.227 1.00 23.24 C ATOM 726 CG1 VAL A 69 -3.371 3.582 0.533 1.00 72.44 C ATOM 727 CG2 VAL A 69 -3.432 5.693 1.953 1.00 44.02 C ATOM 0 H VAL A 69 0.173 5.437 2.105 1.00 3.20 H new ATOM 0 HA VAL A 69 -1.959 3.633 3.065 1.00 54.43 H new ATOM 0 HB VAL A 69 -1.950 5.202 0.451 1.00 23.24 H new ATOM 0 HG11 VAL A 69 -4.094 4.053 -0.133 1.00 72.44 H new ATOM 0 HG12 VAL A 69 -2.723 2.922 -0.044 1.00 72.44 H new ATOM 0 HG13 VAL A 69 -3.899 3.002 1.289 1.00 72.44 H new ATOM 0 HG21 VAL A 69 -4.161 6.092 1.248 1.00 44.02 H new ATOM 0 HG22 VAL A 69 -3.953 5.191 2.768 1.00 44.02 H new ATOM 0 HG23 VAL A 69 -2.831 6.509 2.354 1.00 44.02 H new ATOM 737 N VAL A 70 -1.077 1.721 1.684 1.00 50.23 N ATOM 738 CA VAL A 70 -0.622 0.527 0.967 1.00 14.30 C ATOM 739 C VAL A 70 -1.673 0.214 -0.114 1.00 72.53 C ATOM 740 O VAL A 70 -2.833 -0.097 0.217 1.00 62.41 O ATOM 741 CB VAL A 70 -0.498 -0.717 1.930 1.00 3.51 C ATOM 742 CG1 VAL A 70 0.196 -1.909 1.228 1.00 11.14 C ATOM 743 CG2 VAL A 70 0.205 -0.350 3.258 1.00 61.24 C ATOM 0 H VAL A 70 -1.808 1.513 2.364 1.00 50.23 H new ATOM 0 HA VAL A 70 0.362 0.717 0.539 1.00 14.30 H new ATOM 0 HB VAL A 70 -1.511 -1.031 2.182 1.00 3.51 H new ATOM 0 HG11 VAL A 70 0.265 -2.749 1.920 1.00 11.14 H new ATOM 0 HG12 VAL A 70 -0.385 -2.205 0.355 1.00 11.14 H new ATOM 0 HG13 VAL A 70 1.197 -1.614 0.915 1.00 11.14 H new ATOM 0 HG21 VAL A 70 0.270 -1.234 3.892 1.00 61.24 H new ATOM 0 HG22 VAL A 70 1.208 0.020 3.048 1.00 61.24 H new ATOM 0 HG23 VAL A 70 -0.367 0.423 3.771 1.00 61.24 H new ATOM 753 N VAL A 71 -1.276 0.330 -1.385 1.00 54.43 N ATOM 754 CA VAL A 71 -2.176 0.161 -2.534 1.00 54.43 C ATOM 755 C VAL A 71 -2.084 -1.284 -3.037 1.00 51.20 C ATOM 756 O VAL A 71 -1.151 -1.643 -3.775 1.00 10.23 O ATOM 757 CB VAL A 71 -1.808 1.177 -3.678 1.00 60.31 C ATOM 758 CG1 VAL A 71 -2.773 1.087 -4.886 1.00 23.12 C ATOM 759 CG2 VAL A 71 -1.743 2.613 -3.111 1.00 43.03 C ATOM 0 H VAL A 71 -0.315 0.545 -1.649 1.00 54.43 H new ATOM 0 HA VAL A 71 -3.201 0.367 -2.225 1.00 54.43 H new ATOM 0 HB VAL A 71 -0.823 0.904 -4.057 1.00 60.31 H new ATOM 0 HG11 VAL A 71 -2.473 1.809 -5.646 1.00 23.12 H new ATOM 0 HG12 VAL A 71 -2.737 0.082 -5.306 1.00 23.12 H new ATOM 0 HG13 VAL A 71 -3.789 1.307 -4.557 1.00 23.12 H new ATOM 0 HG21 VAL A 71 -1.488 3.309 -3.910 1.00 43.03 H new ATOM 0 HG22 VAL A 71 -2.712 2.883 -2.691 1.00 43.03 H new ATOM 0 HG23 VAL A 71 -0.983 2.662 -2.331 1.00 43.03 H new ATOM 769 N LEU A 72 -3.050 -2.105 -2.594 1.00 64.44 N ATOM 770 CA LEU A 72 -3.169 -3.511 -2.978 1.00 64.31 C ATOM 771 C LEU A 72 -3.563 -3.623 -4.455 1.00 72.45 C ATOM 772 O LEU A 72 -4.732 -3.445 -4.818 1.00 51.22 O ATOM 773 CB LEU A 72 -4.205 -4.242 -2.092 1.00 42.22 C ATOM 774 CG LEU A 72 -3.907 -4.303 -0.561 1.00 61.35 C ATOM 775 CD1 LEU A 72 -4.932 -5.201 0.156 1.00 14.33 C ATOM 776 CD2 LEU A 72 -2.467 -4.780 -0.275 1.00 5.03 C ATOM 0 H LEU A 72 -3.779 -1.800 -1.949 1.00 64.44 H new ATOM 0 HA LEU A 72 -2.200 -3.988 -2.831 1.00 64.31 H new ATOM 0 HB2 LEU A 72 -5.172 -3.758 -2.230 1.00 42.22 H new ATOM 0 HB3 LEU A 72 -4.305 -5.263 -2.459 1.00 42.22 H new ATOM 0 HG LEU A 72 -3.998 -3.290 -0.169 1.00 61.35 H new ATOM 0 HD11 LEU A 72 -4.707 -5.230 1.222 1.00 14.33 H new ATOM 0 HD12 LEU A 72 -5.934 -4.799 0.008 1.00 14.33 H new ATOM 0 HD13 LEU A 72 -4.881 -6.210 -0.254 1.00 14.33 H new ATOM 0 HD21 LEU A 72 -2.300 -4.808 0.802 1.00 5.03 H new ATOM 0 HD22 LEU A 72 -2.325 -5.778 -0.691 1.00 5.03 H new ATOM 0 HD23 LEU A 72 -1.758 -4.091 -0.734 1.00 5.03 H new ATOM 788 N THR A 73 -2.557 -3.866 -5.295 1.00 45.02 N ATOM 789 CA THR A 73 -2.737 -4.071 -6.731 1.00 73.04 C ATOM 790 C THR A 73 -2.878 -5.572 -7.028 1.00 33.45 C ATOM 791 O THR A 73 -3.893 -6.019 -7.583 1.00 10.42 O ATOM 792 CB THR A 73 -1.529 -3.448 -7.506 1.00 55.43 C ATOM 793 OG1 THR A 73 -0.280 -3.944 -6.973 1.00 74.54 O ATOM 794 CG2 THR A 73 -1.546 -1.912 -7.410 1.00 3.41 C ATOM 0 H THR A 73 -1.584 -3.927 -4.994 1.00 45.02 H new ATOM 0 HA THR A 73 -3.648 -3.574 -7.064 1.00 73.04 H new ATOM 0 HB THR A 73 -1.620 -3.738 -8.553 1.00 55.43 H new ATOM 0 HG1 THR A 73 0.366 -3.210 -6.917 1.00 74.54 H new ATOM 0 HG21 THR A 73 -0.696 -1.504 -7.957 1.00 3.41 H new ATOM 0 HG22 THR A 73 -2.472 -1.531 -7.841 1.00 3.41 H new ATOM 0 HG23 THR A 73 -1.482 -1.612 -6.364 1.00 3.41 H new ATOM 939 N GLY A 83 1.336 -11.278 -4.732 1.00 35.03 N ATOM 940 CA GLY A 83 1.492 -10.421 -3.570 1.00 12.32 C ATOM 941 C GLY A 83 2.453 -9.270 -3.806 1.00 40.21 C ATOM 942 O GLY A 83 3.632 -9.358 -3.475 1.00 12.14 O ATOM 0 HA2 GLY A 83 0.518 -10.022 -3.287 1.00 12.32 H new ATOM 0 HA3 GLY A 83 1.848 -11.018 -2.730 1.00 12.32 H new ATOM 946 N THR A 84 1.947 -8.214 -4.448 1.00 63.54 N ATOM 947 CA THR A 84 2.620 -6.908 -4.535 1.00 54.32 C ATOM 948 C THR A 84 1.605 -5.797 -4.245 1.00 33.40 C ATOM 949 O THR A 84 0.407 -5.922 -4.565 1.00 44.22 O ATOM 950 CB THR A 84 3.307 -6.647 -5.927 1.00 55.03 C ATOM 951 OG1 THR A 84 2.410 -6.973 -6.992 1.00 60.44 O ATOM 952 CG2 THR A 84 4.618 -7.427 -6.096 1.00 20.21 C ATOM 0 H THR A 84 1.048 -8.238 -4.929 1.00 63.54 H new ATOM 0 HA THR A 84 3.418 -6.912 -3.792 1.00 54.32 H new ATOM 0 HB THR A 84 3.553 -5.586 -5.962 1.00 55.03 H new ATOM 0 HG1 THR A 84 2.848 -6.805 -7.852 1.00 60.44 H new ATOM 0 HG21 THR A 84 5.048 -7.209 -7.074 1.00 20.21 H new ATOM 0 HG22 THR A 84 5.320 -7.131 -5.317 1.00 20.21 H new ATOM 0 HG23 THR A 84 4.418 -8.496 -6.018 1.00 20.21 H new ATOM 960 N ALA A 85 2.107 -4.723 -3.637 1.00 22.21 N ATOM 961 CA ALA A 85 1.330 -3.546 -3.279 1.00 4.23 C ATOM 962 C ALA A 85 2.230 -2.312 -3.354 1.00 62.32 C ATOM 963 O ALA A 85 3.333 -2.295 -2.781 1.00 33.11 O ATOM 964 CB ALA A 85 0.733 -3.708 -1.880 1.00 42.14 C ATOM 0 H ALA A 85 3.090 -4.649 -3.375 1.00 22.21 H new ATOM 0 HA ALA A 85 0.503 -3.424 -3.979 1.00 4.23 H new ATOM 0 HB1 ALA A 85 0.155 -2.820 -1.626 1.00 42.14 H new ATOM 0 HB2 ALA A 85 0.082 -4.582 -1.861 1.00 42.14 H new ATOM 0 HB3 ALA A 85 1.536 -3.838 -1.154 1.00 42.14 H new ATOM 970 N ASP A 86 1.752 -1.288 -4.062 1.00 14.42 N ATOM 971 CA ASP A 86 2.510 -0.056 -4.303 1.00 2.01 C ATOM 972 C ASP A 86 2.344 0.855 -3.092 1.00 74.51 C ATOM 973 O ASP A 86 1.222 1.141 -2.683 1.00 13.22 O ATOM 974 CB ASP A 86 2.001 0.649 -5.590 1.00 11.54 C ATOM 975 CG ASP A 86 2.163 -0.201 -6.862 1.00 50.12 C ATOM 976 OD1 ASP A 86 1.610 -1.318 -6.911 1.00 71.41 O ATOM 977 OD2 ASP A 86 2.852 0.230 -7.818 1.00 71.20 O ATOM 0 H ASP A 86 0.825 -1.288 -4.487 1.00 14.42 H new ATOM 0 HA ASP A 86 3.565 -0.290 -4.447 1.00 2.01 H new ATOM 0 HB2 ASP A 86 0.948 0.902 -5.464 1.00 11.54 H new ATOM 0 HB3 ASP A 86 2.541 1.587 -5.718 1.00 11.54 H new ATOM 982 N ILE A 87 3.456 1.304 -2.510 1.00 32.11 N ATOM 983 CA ILE A 87 3.419 2.124 -1.294 1.00 21.34 C ATOM 984 C ILE A 87 3.413 3.617 -1.667 1.00 62.22 C ATOM 985 O ILE A 87 4.200 4.086 -2.517 1.00 74.34 O ATOM 986 CB ILE A 87 4.597 1.747 -0.317 1.00 72.20 C ATOM 987 CG1 ILE A 87 5.994 1.892 -0.998 1.00 13.21 C ATOM 988 CG2 ILE A 87 4.397 0.305 0.201 1.00 24.13 C ATOM 989 CD1 ILE A 87 7.195 1.574 -0.124 1.00 52.13 C ATOM 0 H ILE A 87 4.395 1.115 -2.860 1.00 32.11 H new ATOM 0 HA ILE A 87 2.496 1.917 -0.752 1.00 21.34 H new ATOM 0 HB ILE A 87 4.576 2.445 0.520 1.00 72.20 H new ATOM 0 HG12 ILE A 87 6.021 1.239 -1.870 1.00 13.21 H new ATOM 0 HG13 ILE A 87 6.095 2.914 -1.362 1.00 13.21 H new ATOM 0 HG21 ILE A 87 5.212 0.045 0.877 1.00 24.13 H new ATOM 0 HG22 ILE A 87 3.448 0.238 0.734 1.00 24.13 H new ATOM 0 HG23 ILE A 87 4.389 -0.386 -0.642 1.00 24.13 H new ATOM 0 HD11 ILE A 87 8.110 1.708 -0.700 1.00 52.13 H new ATOM 0 HD12 ILE A 87 7.206 2.243 0.736 1.00 52.13 H new ATOM 0 HD13 ILE A 87 7.131 0.542 0.220 1.00 52.13 H new ATOM 1001 N TYR A 88 2.491 4.350 -1.029 1.00 40.45 N ATOM 1002 CA TYR A 88 2.196 5.756 -1.332 1.00 11.43 C ATOM 1003 C TYR A 88 2.138 6.572 -0.043 1.00 11.12 C ATOM 1004 O TYR A 88 1.725 6.084 1.014 1.00 44.23 O ATOM 1005 CB TYR A 88 0.839 5.897 -2.092 1.00 10.53 C ATOM 1006 CG TYR A 88 0.879 5.641 -3.615 1.00 35.34 C ATOM 1007 CD1 TYR A 88 1.057 4.362 -4.142 1.00 44.42 C ATOM 1008 CD2 TYR A 88 0.699 6.689 -4.528 1.00 23.42 C ATOM 1009 CE1 TYR A 88 1.055 4.141 -5.506 1.00 53.20 C ATOM 1010 CE2 TYR A 88 0.689 6.466 -5.890 1.00 51.34 C ATOM 1011 CZ TYR A 88 0.868 5.191 -6.372 1.00 70.03 C ATOM 1012 OH TYR A 88 0.864 4.963 -7.725 1.00 10.34 O ATOM 0 H TYR A 88 1.918 3.975 -0.273 1.00 40.45 H new ATOM 0 HA TYR A 88 2.995 6.133 -1.970 1.00 11.43 H new ATOM 0 HB2 TYR A 88 0.124 5.205 -1.647 1.00 10.53 H new ATOM 0 HB3 TYR A 88 0.455 6.903 -1.924 1.00 10.53 H new ATOM 0 HD1 TYR A 88 1.199 3.528 -3.471 1.00 44.42 H new ATOM 0 HD2 TYR A 88 0.565 7.694 -4.157 1.00 23.42 H new ATOM 0 HE1 TYR A 88 1.200 3.143 -5.891 1.00 53.20 H new ATOM 0 HE2 TYR A 88 0.541 7.289 -6.574 1.00 51.34 H new ATOM 0 HH TYR A 88 0.719 5.808 -8.199 1.00 10.34 H new ATOM 1022 N LYS A 89 2.530 7.828 -0.175 1.00 63.44 N ATOM 1023 CA LYS A 89 2.374 8.854 0.848 1.00 34.02 C ATOM 1024 C LYS A 89 1.334 9.855 0.371 1.00 62.44 C ATOM 1025 O LYS A 89 1.157 10.028 -0.829 1.00 64.53 O ATOM 1026 CB LYS A 89 3.710 9.590 1.106 1.00 31.15 C ATOM 1027 CG LYS A 89 4.751 8.760 1.878 1.00 44.13 C ATOM 1028 CD LYS A 89 5.889 9.623 2.469 1.00 63.42 C ATOM 1029 CE LYS A 89 5.350 10.666 3.474 1.00 52.52 C ATOM 1030 NZ LYS A 89 4.555 10.031 4.565 1.00 22.45 N ATOM 0 H LYS A 89 2.980 8.175 -1.022 1.00 63.44 H new ATOM 0 HA LYS A 89 2.060 8.382 1.779 1.00 34.02 H new ATOM 0 HB2 LYS A 89 4.138 9.888 0.149 1.00 31.15 H new ATOM 0 HB3 LYS A 89 3.506 10.504 1.663 1.00 31.15 H new ATOM 0 HG2 LYS A 89 4.253 8.222 2.685 1.00 44.13 H new ATOM 0 HG3 LYS A 89 5.178 8.011 1.211 1.00 44.13 H new ATOM 0 HD2 LYS A 89 6.614 8.979 2.966 1.00 63.42 H new ATOM 0 HD3 LYS A 89 6.416 10.133 1.662 1.00 63.42 H new ATOM 0 HE2 LYS A 89 6.185 11.217 3.907 1.00 52.52 H new ATOM 0 HE3 LYS A 89 4.729 11.390 2.947 1.00 52.52 H new ATOM 0 HZ1 LYS A 89 4.681 10.570 5.445 1.00 22.45 H new ATOM 0 HZ2 LYS A 89 3.548 10.026 4.303 1.00 22.45 H new ATOM 0 HZ3 LYS A 89 4.880 9.054 4.708 1.00 22.45 H new ATOM 1044 N LYS A 90 0.651 10.511 1.306 1.00 53.32 N ATOM 1045 CA LYS A 90 -0.344 11.529 0.967 1.00 74.30 C ATOM 1046 C LYS A 90 0.373 12.863 0.745 1.00 51.21 C ATOM 1047 O LYS A 90 0.984 13.397 1.678 1.00 31.22 O ATOM 1048 CB LYS A 90 -1.428 11.631 2.079 1.00 62.51 C ATOM 1049 CG LYS A 90 -2.716 12.384 1.644 1.00 34.05 C ATOM 1050 CD LYS A 90 -3.780 12.491 2.766 1.00 14.34 C ATOM 1051 CE LYS A 90 -3.286 13.251 4.013 1.00 41.24 C ATOM 1052 NZ LYS A 90 -4.339 13.332 5.054 1.00 61.01 N ATOM 0 H LYS A 90 0.768 10.356 2.307 1.00 53.32 H new ATOM 0 HA LYS A 90 -0.862 11.252 0.049 1.00 74.30 H new ATOM 0 HB2 LYS A 90 -1.699 10.625 2.400 1.00 62.51 H new ATOM 0 HB3 LYS A 90 -0.999 12.137 2.944 1.00 62.51 H new ATOM 0 HG2 LYS A 90 -2.446 13.387 1.313 1.00 34.05 H new ATOM 0 HG3 LYS A 90 -3.154 11.873 0.787 1.00 34.05 H new ATOM 0 HD2 LYS A 90 -4.663 12.993 2.371 1.00 14.34 H new ATOM 0 HD3 LYS A 90 -4.088 11.488 3.060 1.00 14.34 H new ATOM 0 HE2 LYS A 90 -2.408 12.751 4.421 1.00 41.24 H new ATOM 0 HE3 LYS A 90 -2.976 14.257 3.728 1.00 41.24 H new ATOM 0 HZ1 LYS A 90 -3.973 13.849 5.879 1.00 61.01 H new ATOM 0 HZ2 LYS A 90 -5.167 13.831 4.672 1.00 61.01 H new ATOM 0 HZ3 LYS A 90 -4.616 12.372 5.343 1.00 61.01 H new ATOM 1066 N LYS A 91 0.337 13.355 -0.514 1.00 55.02 N ATOM 1067 CA LYS A 91 0.869 14.675 -0.895 1.00 61.24 C ATOM 1068 C LYS A 91 0.198 15.750 -0.038 1.00 54.52 C ATOM 1069 O LYS A 91 -0.953 16.140 -0.289 1.00 34.34 O ATOM 1070 CB LYS A 91 0.632 14.960 -2.405 1.00 62.03 C ATOM 1071 CG LYS A 91 1.335 13.981 -3.358 1.00 51.41 C ATOM 1072 CD LYS A 91 0.889 14.127 -4.834 1.00 45.41 C ATOM 1073 CE LYS A 91 1.266 15.473 -5.465 1.00 43.04 C ATOM 1074 NZ LYS A 91 0.743 15.601 -6.851 1.00 65.11 N ATOM 0 H LYS A 91 -0.066 12.840 -1.297 1.00 55.02 H new ATOM 0 HA LYS A 91 1.945 14.686 -0.723 1.00 61.24 H new ATOM 0 HB2 LYS A 91 -0.440 14.933 -2.603 1.00 62.03 H new ATOM 0 HB3 LYS A 91 0.972 15.971 -2.628 1.00 62.03 H new ATOM 0 HG2 LYS A 91 2.412 14.136 -3.295 1.00 51.41 H new ATOM 0 HG3 LYS A 91 1.140 12.961 -3.027 1.00 51.41 H new ATOM 0 HD2 LYS A 91 1.336 13.324 -5.420 1.00 45.41 H new ATOM 0 HD3 LYS A 91 -0.192 14.000 -4.891 1.00 45.41 H new ATOM 0 HE2 LYS A 91 0.873 16.284 -4.852 1.00 43.04 H new ATOM 0 HE3 LYS A 91 2.351 15.578 -5.475 1.00 43.04 H new ATOM 0 HZ1 LYS A 91 0.648 16.608 -7.095 1.00 65.11 H new ATOM 0 HZ2 LYS A 91 1.402 15.145 -7.514 1.00 65.11 H new ATOM 0 HZ3 LYS A 91 -0.187 15.140 -6.915 1.00 65.11 H new