USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 339 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 Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -76:sc= 0.868 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 98 ASN : amide:sc=-0.00727 X(o=-0.0073,f=-0.0073) USER MOD Single : A 106 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -5.247 8.785 11.720 1.00 1.00 N ATOM 2 CA MET A 71 -5.716 9.298 10.398 1.00 1.00 C ATOM 3 C MET A 71 -5.894 8.137 9.407 1.00 1.00 C ATOM 4 O MET A 71 -5.015 7.279 9.303 1.00 1.00 O ATOM 5 CB MET A 71 -4.757 10.378 9.837 1.00 1.00 C ATOM 6 CG MET A 71 -5.242 11.039 8.535 1.00 1.00 C ATOM 7 SD MET A 71 -6.864 11.861 8.605 1.00 1.00 S ATOM 8 CE MET A 71 -6.456 13.343 9.570 1.00 1.00 C ATOM 0 HA MET A 71 -6.685 9.775 10.543 1.00 1.00 H new ATOM 0 HB2 MET A 71 -4.617 11.151 10.593 1.00 1.00 H new ATOM 0 HB3 MET A 71 -3.782 9.925 9.659 1.00 1.00 H new ATOM 0 HG2 MET A 71 -4.499 11.774 8.227 1.00 1.00 H new ATOM 0 HG3 MET A 71 -5.278 10.277 7.757 1.00 1.00 H new ATOM 0 HE1 MET A 71 -7.351 13.951 9.699 1.00 1.00 H new ATOM 0 HE2 MET A 71 -6.075 13.047 10.547 1.00 1.00 H new ATOM 0 HE3 MET A 71 -5.697 13.922 9.044 1.00 1.00 H new ATOM 20 N SER A 72 -7.020 8.113 8.680 1.00 1.00 N ATOM 21 CA SER A 72 -7.420 7.019 7.769 1.00 1.00 C ATOM 22 C SER A 72 -8.110 7.549 6.501 1.00 1.00 C ATOM 23 O SER A 72 -8.652 8.657 6.498 1.00 1.00 O ATOM 24 CB SER A 72 -8.381 6.050 8.483 1.00 1.00 C ATOM 25 OG SER A 72 -7.778 5.492 9.645 1.00 1.00 O ATOM 0 H SER A 72 -7.700 8.873 8.707 1.00 1.00 H new ATOM 0 HA SER A 72 -6.506 6.500 7.478 1.00 1.00 H new ATOM 0 HB2 SER A 72 -9.294 6.577 8.761 1.00 1.00 H new ATOM 0 HB3 SER A 72 -8.670 5.251 7.800 1.00 1.00 H new ATOM 0 HG SER A 72 -8.409 4.882 10.080 1.00 1.00 H new ATOM 31 N THR A 73 -8.124 6.742 5.435 1.00 1.00 N ATOM 32 CA THR A 73 -8.704 7.076 4.117 1.00 1.00 C ATOM 33 C THR A 73 -9.474 5.890 3.508 1.00 1.00 C ATOM 34 O THR A 73 -9.330 4.745 3.945 1.00 1.00 O ATOM 35 CB THR A 73 -7.641 7.575 3.130 1.00 1.00 C ATOM 36 OG1 THR A 73 -6.724 6.549 2.798 1.00 1.00 O ATOM 37 CG2 THR A 73 -6.842 8.782 3.631 1.00 1.00 C ATOM 0 H THR A 73 -7.720 5.806 5.460 1.00 1.00 H new ATOM 0 HA THR A 73 -9.411 7.886 4.295 1.00 1.00 H new ATOM 0 HB THR A 73 -8.209 7.887 2.253 1.00 1.00 H new ATOM 0 HG1 THR A 73 -6.060 6.896 2.166 1.00 1.00 H new ATOM 0 HG21 THR A 73 -6.112 9.074 2.876 1.00 1.00 H new ATOM 0 HG22 THR A 73 -7.520 9.614 3.820 1.00 1.00 H new ATOM 0 HG23 THR A 73 -6.325 8.518 4.554 1.00 1.00 H new ATOM 45 N VAL A 74 -10.309 6.165 2.494 1.00 1.00 N ATOM 46 CA VAL A 74 -11.160 5.183 1.782 1.00 1.00 C ATOM 47 C VAL A 74 -11.202 5.464 0.266 1.00 1.00 C ATOM 48 O VAL A 74 -11.013 6.615 -0.144 1.00 1.00 O ATOM 49 CB VAL A 74 -12.603 5.164 2.348 1.00 1.00 C ATOM 50 CG1 VAL A 74 -12.653 4.567 3.759 1.00 1.00 C ATOM 51 CG2 VAL A 74 -13.273 6.549 2.379 1.00 1.00 C ATOM 0 H VAL A 74 -10.418 7.111 2.129 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.709 4.204 1.943 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.161 4.534 1.655 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -13.682 4.572 4.120 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -12.282 3.542 3.734 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -12.031 5.162 4.428 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -14.280 6.457 2.787 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -12.688 7.222 3.005 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.327 6.950 1.367 1.00 1.00 H new ATOM 61 N PRO A 75 -11.468 4.454 -0.589 1.00 1.00 N ATOM 62 CA PRO A 75 -11.695 4.664 -2.021 1.00 1.00 C ATOM 63 C PRO A 75 -13.015 5.401 -2.309 1.00 1.00 C ATOM 64 O PRO A 75 -13.929 5.456 -1.482 1.00 1.00 O ATOM 65 CB PRO A 75 -11.660 3.266 -2.649 1.00 1.00 C ATOM 66 CG PRO A 75 -12.151 2.364 -1.519 1.00 1.00 C ATOM 67 CD PRO A 75 -11.580 3.033 -0.268 1.00 1.00 C ATOM 0 HA PRO A 75 -10.930 5.312 -2.449 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.305 3.202 -3.525 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.655 2.995 -2.973 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.239 2.313 -1.488 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.787 1.343 -1.632 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.233 2.877 0.591 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.608 2.613 -0.010 1.00 1.00 H new ATOM 75 N LYS A 76 -13.117 5.913 -3.541 1.00 1.00 N ATOM 76 CA LYS A 76 -14.313 6.557 -4.122 1.00 1.00 C ATOM 77 C LYS A 76 -14.826 5.842 -5.374 1.00 1.00 C ATOM 78 O LYS A 76 -16.000 5.963 -5.701 1.00 1.00 O ATOM 79 CB LYS A 76 -14.049 8.041 -4.406 1.00 1.00 C ATOM 80 CG LYS A 76 -13.967 8.888 -3.125 1.00 1.00 C ATOM 81 CD LYS A 76 -13.741 10.389 -3.388 1.00 1.00 C ATOM 82 CE LYS A 76 -14.821 11.031 -4.276 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.712 12.519 -4.281 1.00 1.00 N ATOM 0 H LYS A 76 -12.334 5.891 -4.195 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.104 6.478 -3.376 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.116 8.140 -4.961 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.842 8.431 -5.044 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.889 8.763 -2.558 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -13.156 8.511 -2.502 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.708 10.915 -2.434 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.768 10.524 -3.860 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.727 10.655 -5.295 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -15.808 10.739 -3.919 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -15.455 12.919 -4.889 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.827 12.879 -3.312 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -13.779 12.797 -4.645 1.00 1.00 H new ATOM 97 N TYR A 77 -13.985 5.046 -6.041 1.00 1.00 N ATOM 98 CA TYR A 77 -14.304 4.401 -7.318 1.00 1.00 C ATOM 99 C TYR A 77 -13.729 2.979 -7.343 1.00 1.00 C ATOM 100 O TYR A 77 -12.623 2.758 -6.843 1.00 1.00 O ATOM 101 CB TYR A 77 -13.707 5.240 -8.464 1.00 1.00 C ATOM 102 CG TYR A 77 -13.945 6.740 -8.382 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.055 7.549 -7.648 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.025 7.335 -9.058 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.236 8.945 -7.590 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.198 8.734 -9.013 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.309 9.544 -8.281 1.00 1.00 C ATOM 108 OH TYR A 77 -14.488 10.895 -8.260 1.00 1.00 O ATOM 0 H TYR A 77 -13.048 4.828 -5.703 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.385 4.337 -7.441 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.632 5.063 -8.496 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.118 4.877 -9.406 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.226 7.095 -7.125 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.721 6.722 -9.611 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.554 9.555 -7.017 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.021 9.188 -9.545 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.277 11.129 -8.792 1.00 1.00 H new ATOM 118 N ARG A 78 -14.446 2.023 -7.946 1.00 1.00 N ATOM 119 CA ARG A 78 -13.993 0.637 -8.132 1.00 1.00 C ATOM 120 C ARG A 78 -14.510 0.052 -9.449 1.00 1.00 C ATOM 121 O ARG A 78 -15.716 -0.066 -9.648 1.00 1.00 O ATOM 122 CB ARG A 78 -14.428 -0.219 -6.926 1.00 1.00 C ATOM 123 CG ARG A 78 -13.750 -1.600 -6.956 1.00 1.00 C ATOM 124 CD ARG A 78 -14.001 -2.396 -5.671 1.00 1.00 C ATOM 125 NE ARG A 78 -13.025 -3.496 -5.540 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.062 -4.517 -4.703 1.00 1.00 C ATOM 127 NH1 ARG A 78 -14.054 -4.705 -3.880 1.00 1.00 N ATOM 128 NH2 ARG A 78 -12.085 -5.376 -4.686 1.00 1.00 N ATOM 0 H ARG A 78 -15.377 2.194 -8.327 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.905 0.631 -8.189 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.173 0.295 -6.000 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.511 -0.341 -6.934 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.121 -2.166 -7.810 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.677 -1.473 -7.099 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.929 -1.735 -4.808 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.013 -2.800 -5.679 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.225 -3.464 -6.172 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.837 -4.052 -3.868 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -14.048 -5.505 -3.248 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.293 -5.260 -5.318 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.111 -6.165 -4.041 1.00 1.00 H new ATOM 142 N ASP A 79 -13.595 -0.331 -10.332 1.00 1.00 N ATOM 143 CA ASP A 79 -13.885 -1.007 -11.598 1.00 1.00 C ATOM 144 C ASP A 79 -14.512 -2.401 -11.365 1.00 1.00 C ATOM 145 O ASP A 79 -13.846 -3.268 -10.790 1.00 1.00 O ATOM 146 CB ASP A 79 -12.579 -1.159 -12.385 1.00 1.00 C ATOM 147 CG ASP A 79 -12.806 -1.997 -13.646 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.631 -1.601 -14.503 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.192 -3.085 -13.738 1.00 1.00 O ATOM 0 H ASP A 79 -12.598 -0.176 -10.185 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.603 -0.407 -12.157 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.196 -0.176 -12.659 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.823 -1.632 -11.758 1.00 1.00 H new ATOM 154 N PRO A 80 -15.755 -2.677 -11.807 1.00 1.00 N ATOM 155 CA PRO A 80 -16.399 -3.975 -11.587 1.00 1.00 C ATOM 156 C PRO A 80 -15.817 -5.110 -12.449 1.00 1.00 C ATOM 157 O PRO A 80 -15.998 -6.285 -12.118 1.00 1.00 O ATOM 158 CB PRO A 80 -17.883 -3.738 -11.894 1.00 1.00 C ATOM 159 CG PRO A 80 -17.851 -2.622 -12.939 1.00 1.00 C ATOM 160 CD PRO A 80 -16.661 -1.773 -12.497 1.00 1.00 C ATOM 0 HA PRO A 80 -16.231 -4.315 -10.565 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.363 -4.637 -12.280 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.436 -3.439 -11.003 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.714 -3.016 -13.946 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.777 -2.047 -12.945 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.172 -1.311 -13.355 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.982 -0.965 -11.839 1.00 1.00 H new ATOM 168 N ALA A 81 -15.125 -4.786 -13.549 1.00 1.00 N ATOM 169 CA ALA A 81 -14.565 -5.766 -14.484 1.00 1.00 C ATOM 170 C ALA A 81 -13.299 -6.476 -13.948 1.00 1.00 C ATOM 171 O ALA A 81 -13.059 -7.638 -14.286 1.00 1.00 O ATOM 172 CB ALA A 81 -14.289 -5.051 -15.812 1.00 1.00 C ATOM 0 H ALA A 81 -14.936 -3.820 -13.817 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.293 -6.565 -14.624 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.871 -5.760 -16.527 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.220 -4.644 -16.207 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.580 -4.240 -15.648 1.00 1.00 H new ATOM 178 N THR A 82 -12.513 -5.806 -13.092 1.00 1.00 N ATOM 179 CA THR A 82 -11.220 -6.296 -12.567 1.00 1.00 C ATOM 180 C THR A 82 -11.060 -6.166 -11.047 1.00 1.00 C ATOM 181 O THR A 82 -10.226 -6.860 -10.458 1.00 1.00 O ATOM 182 CB THR A 82 -10.032 -5.594 -13.222 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.009 -4.220 -12.919 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.025 -5.790 -14.733 1.00 1.00 C ATOM 0 H THR A 82 -12.761 -4.884 -12.734 1.00 1.00 H new ATOM 0 HA THR A 82 -11.230 -7.357 -12.818 1.00 1.00 H new ATOM 0 HB THR A 82 -9.134 -6.055 -12.810 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.685 -3.755 -13.456 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.165 -5.276 -15.163 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.963 -6.854 -14.962 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.942 -5.380 -15.157 1.00 1.00 H new ATOM 192 N GLY A 83 -11.837 -5.292 -10.394 1.00 1.00 N ATOM 193 CA GLY A 83 -11.779 -5.028 -8.952 1.00 1.00 C ATOM 194 C GLY A 83 -10.844 -3.880 -8.538 1.00 1.00 C ATOM 195 O GLY A 83 -10.788 -3.567 -7.348 1.00 1.00 O ATOM 0 H GLY A 83 -12.545 -4.733 -10.870 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.785 -4.802 -8.599 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.459 -5.938 -8.444 1.00 1.00 H new ATOM 199 N LYS A 84 -10.120 -3.255 -9.481 1.00 1.00 N ATOM 200 CA LYS A 84 -9.204 -2.116 -9.238 1.00 1.00 C ATOM 201 C LYS A 84 -9.931 -0.888 -8.672 1.00 1.00 C ATOM 202 O LYS A 84 -11.090 -0.646 -8.996 1.00 1.00 O ATOM 203 CB LYS A 84 -8.468 -1.766 -10.545 1.00 1.00 C ATOM 204 CG LYS A 84 -7.442 -2.852 -10.897 1.00 1.00 C ATOM 205 CD LYS A 84 -6.585 -2.457 -12.106 1.00 1.00 C ATOM 206 CE LYS A 84 -7.377 -2.500 -13.425 1.00 1.00 C ATOM 207 NZ LYS A 84 -6.496 -2.244 -14.602 1.00 1.00 N ATOM 0 H LYS A 84 -10.153 -3.532 -10.462 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.482 -2.420 -8.480 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.188 -1.662 -11.357 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.966 -0.805 -10.439 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.796 -3.034 -10.038 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.961 -3.787 -11.109 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -6.190 -1.452 -11.955 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -5.730 -3.129 -12.177 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -7.855 -3.474 -13.532 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -8.173 -1.756 -13.397 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -7.062 -2.280 -15.474 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.060 -1.304 -14.511 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.751 -2.969 -14.642 1.00 1.00 H new ATOM 221 N THR A 85 -9.240 -0.097 -7.851 1.00 1.00 N ATOM 222 CA THR A 85 -9.811 1.018 -7.057 1.00 1.00 C ATOM 223 C THR A 85 -9.086 2.353 -7.265 1.00 1.00 C ATOM 224 O THR A 85 -7.917 2.393 -7.661 1.00 1.00 O ATOM 225 CB THR A 85 -9.783 0.701 -5.546 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.495 0.259 -5.159 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.789 -0.376 -5.149 1.00 1.00 C ATOM 0 H THR A 85 -8.236 -0.209 -7.708 1.00 1.00 H new ATOM 0 HA THR A 85 -10.835 1.119 -7.417 1.00 1.00 H new ATOM 0 HB THR A 85 -10.048 1.628 -5.038 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.491 0.063 -4.199 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.724 -0.557 -4.076 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.796 -0.044 -5.401 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.566 -1.298 -5.686 1.00 1.00 H new ATOM 235 N TRP A 86 -9.785 3.457 -6.964 1.00 1.00 N ATOM 236 CA TRP A 86 -9.247 4.828 -6.951 1.00 1.00 C ATOM 237 C TRP A 86 -9.995 5.709 -5.928 1.00 1.00 C ATOM 238 O TRP A 86 -11.087 5.353 -5.473 1.00 1.00 O ATOM 239 CB TRP A 86 -9.300 5.387 -8.384 1.00 1.00 C ATOM 240 CG TRP A 86 -8.739 6.762 -8.578 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.470 7.148 -8.307 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.416 7.954 -9.077 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.333 8.497 -8.566 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.507 9.052 -9.019 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.706 8.219 -9.575 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.889 10.361 -9.347 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.111 9.533 -9.874 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.222 10.605 -9.725 1.00 1.00 C ATOM 0 H TRP A 86 -10.773 3.420 -6.714 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.207 4.824 -6.625 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.762 4.702 -9.039 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.340 5.392 -8.712 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.686 6.500 -7.944 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.466 9.019 -8.437 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.395 7.402 -9.730 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.172 11.168 -9.310 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.117 9.717 -10.222 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.559 11.616 -9.900 1.00 1.00 H new ATOM 259 N SER A 87 -9.436 6.868 -5.565 1.00 1.00 N ATOM 260 CA SER A 87 -9.911 7.703 -4.439 1.00 1.00 C ATOM 261 C SER A 87 -9.900 9.226 -4.658 1.00 1.00 C ATOM 262 O SER A 87 -10.217 9.970 -3.730 1.00 1.00 O ATOM 263 CB SER A 87 -9.031 7.377 -3.222 1.00 1.00 C ATOM 264 OG SER A 87 -7.684 7.750 -3.491 1.00 1.00 O ATOM 0 H SER A 87 -8.629 7.265 -6.047 1.00 1.00 H new ATOM 0 HA SER A 87 -10.964 7.453 -4.309 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.397 7.908 -2.343 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.086 6.312 -2.996 1.00 1.00 H new ATOM 0 HG SER A 87 -7.126 7.543 -2.713 1.00 1.00 H new ATOM 270 N GLY A 88 -9.540 9.711 -5.852 1.00 1.00 N ATOM 271 CA GLY A 88 -9.477 11.147 -6.176 1.00 1.00 C ATOM 272 C GLY A 88 -8.054 11.717 -6.292 1.00 1.00 C ATOM 273 O GLY A 88 -7.873 12.811 -6.831 1.00 1.00 O ATOM 0 H GLY A 88 -9.280 9.110 -6.634 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.000 11.317 -7.117 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -10.015 11.703 -5.408 1.00 1.00 H new ATOM 277 N ARG A 89 -7.035 10.996 -5.794 1.00 1.00 N ATOM 278 CA ARG A 89 -5.611 11.378 -5.865 1.00 1.00 C ATOM 279 C ARG A 89 -5.078 11.288 -7.305 1.00 1.00 C ATOM 280 O ARG A 89 -5.182 10.235 -7.934 1.00 1.00 O ATOM 281 CB ARG A 89 -4.820 10.459 -4.908 1.00 1.00 C ATOM 282 CG ARG A 89 -3.311 10.758 -4.800 1.00 1.00 C ATOM 283 CD ARG A 89 -2.952 12.166 -4.303 1.00 1.00 C ATOM 284 NE ARG A 89 -3.458 12.427 -2.938 1.00 1.00 N ATOM 285 CZ ARG A 89 -3.373 13.565 -2.269 1.00 1.00 C ATOM 286 NH1 ARG A 89 -2.805 14.626 -2.772 1.00 1.00 N ATOM 287 NH2 ARG A 89 -3.864 13.662 -1.067 1.00 1.00 N ATOM 0 H ARG A 89 -7.182 10.106 -5.317 1.00 1.00 H new ATOM 0 HA ARG A 89 -5.490 12.417 -5.559 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -5.260 10.534 -3.914 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -4.946 9.427 -5.236 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -2.861 10.028 -4.127 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -2.858 10.611 -5.780 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -1.869 12.288 -4.316 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -3.364 12.907 -4.988 1.00 1.00 H new ATOM 0 HE ARG A 89 -3.919 11.650 -2.464 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -2.408 14.595 -3.711 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -2.758 15.486 -2.226 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -4.318 12.857 -0.635 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -3.795 14.543 -0.557 1.00 1.00 H new ATOM 301 N GLY A 90 -4.473 12.366 -7.809 1.00 1.00 N ATOM 302 CA GLY A 90 -3.913 12.425 -9.168 1.00 1.00 C ATOM 303 C GLY A 90 -4.977 12.452 -10.280 1.00 1.00 C ATOM 304 O GLY A 90 -6.155 12.720 -10.034 1.00 1.00 O ATOM 0 H GLY A 90 -4.355 13.232 -7.283 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -3.288 13.314 -9.255 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -3.264 11.563 -9.321 1.00 1.00 H new ATOM 308 N ARG A 91 -4.547 12.196 -11.525 1.00 1.00 N ATOM 309 CA ARG A 91 -5.442 12.079 -12.700 1.00 1.00 C ATOM 310 C ARG A 91 -6.361 10.847 -12.615 1.00 1.00 C ATOM 311 O ARG A 91 -6.025 9.846 -11.978 1.00 1.00 O ATOM 312 CB ARG A 91 -4.626 12.051 -14.001 1.00 1.00 C ATOM 313 CG ARG A 91 -3.780 13.322 -14.209 1.00 1.00 C ATOM 314 CD ARG A 91 -3.106 13.352 -15.589 1.00 1.00 C ATOM 315 NE ARG A 91 -2.073 12.304 -15.735 1.00 1.00 N ATOM 316 CZ ARG A 91 -1.391 12.018 -16.830 1.00 1.00 C ATOM 317 NH1 ARG A 91 -1.578 12.657 -17.952 1.00 1.00 N ATOM 318 NH2 ARG A 91 -0.497 11.073 -16.822 1.00 1.00 N ATOM 0 H ARG A 91 -3.562 12.062 -11.753 1.00 1.00 H new ATOM 0 HA ARG A 91 -6.083 12.960 -12.701 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -3.969 11.181 -13.993 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -5.304 11.930 -14.846 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -4.415 14.201 -14.098 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -3.017 13.379 -13.433 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -3.863 13.223 -16.363 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -2.652 14.330 -15.747 1.00 1.00 H new ATOM 0 HE ARG A 91 -1.866 11.746 -14.907 1.00 1.00 H new ATOM 0 HH11 ARG A 91 -2.270 13.405 -18.004 1.00 1.00 H new ATOM 0 HH12 ARG A 91 -1.033 12.409 -18.777 1.00 1.00 H new ATOM 0 HH21 ARG A 91 -0.319 10.547 -15.966 1.00 1.00 H new ATOM 0 HH22 ARG A 91 0.025 10.858 -17.671 1.00 1.00 H new ATOM 332 N GLN A 92 -7.503 10.908 -13.303 1.00 1.00 N ATOM 333 CA GLN A 92 -8.475 9.806 -13.390 1.00 1.00 C ATOM 334 C GLN A 92 -7.860 8.544 -14.050 1.00 1.00 C ATOM 335 O GLN A 92 -7.168 8.680 -15.067 1.00 1.00 O ATOM 336 CB GLN A 92 -9.697 10.259 -14.209 1.00 1.00 C ATOM 337 CG GLN A 92 -10.506 11.377 -13.529 1.00 1.00 C ATOM 338 CD GLN A 92 -11.657 11.866 -14.408 1.00 1.00 C ATOM 339 OE1 GLN A 92 -11.493 12.209 -15.572 1.00 1.00 O ATOM 340 NE2 GLN A 92 -12.871 11.931 -13.897 1.00 1.00 N ATOM 0 H GLN A 92 -7.787 11.737 -13.826 1.00 1.00 H new ATOM 0 HA GLN A 92 -8.772 9.547 -12.374 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -9.362 10.606 -15.187 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -10.348 9.402 -14.381 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -10.903 11.013 -12.581 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -9.846 12.213 -13.298 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -13.033 11.651 -12.930 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -13.648 12.261 -14.469 1.00 1.00 H new ATOM 349 N PRO A 93 -8.118 7.327 -13.531 1.00 1.00 N ATOM 350 CA PRO A 93 -7.738 6.065 -14.172 1.00 1.00 C ATOM 351 C PRO A 93 -8.281 5.900 -15.599 1.00 1.00 C ATOM 352 O PRO A 93 -9.364 6.392 -15.928 1.00 1.00 O ATOM 353 CB PRO A 93 -8.289 4.955 -13.274 1.00 1.00 C ATOM 354 CG PRO A 93 -8.448 5.609 -11.907 1.00 1.00 C ATOM 355 CD PRO A 93 -8.748 7.065 -12.247 1.00 1.00 C ATOM 0 HA PRO A 93 -6.654 6.033 -14.278 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -9.242 4.580 -13.647 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -7.607 4.106 -13.230 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.257 5.155 -11.335 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -7.542 5.514 -11.308 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.823 7.238 -12.300 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -8.356 7.732 -11.479 1.00 1.00 H new ATOM 363 N ALA A 94 -7.581 5.115 -16.425 1.00 1.00 N ATOM 364 CA ALA A 94 -7.989 4.818 -17.803 1.00 1.00 C ATOM 365 C ALA A 94 -9.357 4.104 -17.903 1.00 1.00 C ATOM 366 O ALA A 94 -10.116 4.350 -18.844 1.00 1.00 O ATOM 367 CB ALA A 94 -6.878 3.992 -18.464 1.00 1.00 C ATOM 0 H ALA A 94 -6.707 4.664 -16.154 1.00 1.00 H new ATOM 0 HA ALA A 94 -8.128 5.763 -18.328 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.160 3.759 -19.491 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.950 4.564 -18.463 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.734 3.065 -17.908 1.00 1.00 H new ATOM 373 N TRP A 95 -9.699 3.254 -16.922 1.00 1.00 N ATOM 374 CA TRP A 95 -11.013 2.592 -16.834 1.00 1.00 C ATOM 375 C TRP A 95 -12.167 3.544 -16.479 1.00 1.00 C ATOM 376 O TRP A 95 -13.313 3.264 -16.837 1.00 1.00 O ATOM 377 CB TRP A 95 -10.960 1.419 -15.840 1.00 1.00 C ATOM 378 CG TRP A 95 -10.317 1.657 -14.508 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.023 1.398 -14.216 1.00 1.00 C ATOM 380 CD2 TRP A 95 -10.932 2.108 -13.260 1.00 1.00 C ATOM 381 NE1 TRP A 95 -8.792 1.642 -12.877 1.00 1.00 N ATOM 382 CE2 TRP A 95 -9.934 2.065 -12.238 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.235 2.503 -12.872 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.200 2.408 -10.908 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.512 2.851 -11.535 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.501 2.800 -10.560 1.00 1.00 C ATOM 0 H TRP A 95 -9.067 3.004 -16.161 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.228 2.217 -17.835 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -11.982 1.084 -15.663 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.434 0.595 -16.323 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.283 1.053 -14.922 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -7.888 1.523 -12.419 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.025 2.538 -13.608 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.419 2.372 -10.163 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.509 3.159 -11.257 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.727 3.064 -9.537 1.00 1.00 H new ATOM 397 N LEU A 96 -11.887 4.669 -15.806 1.00 1.00 N ATOM 398 CA LEU A 96 -12.919 5.598 -15.329 1.00 1.00 C ATOM 399 C LEU A 96 -13.568 6.420 -16.464 1.00 1.00 C ATOM 400 O LEU A 96 -14.770 6.687 -16.433 1.00 1.00 O ATOM 401 CB LEU A 96 -12.301 6.531 -14.273 1.00 1.00 C ATOM 402 CG LEU A 96 -13.369 7.123 -13.339 1.00 1.00 C ATOM 403 CD1 LEU A 96 -13.742 6.127 -12.240 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.848 8.390 -12.675 1.00 1.00 C ATOM 0 H LEU A 96 -10.937 4.960 -15.577 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.722 5.005 -14.891 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -11.569 5.979 -13.684 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.765 7.339 -14.771 1.00 1.00 H new ATOM 0 HG LEU A 96 -14.247 7.349 -13.945 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -14.499 6.568 -11.591 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -14.137 5.217 -12.692 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -12.857 5.885 -11.652 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -13.615 8.798 -12.017 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -11.957 8.156 -12.092 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -12.598 9.125 -13.440 1.00 1.00 H new ATOM 416 N GLY A 97 -12.789 6.800 -17.483 1.00 1.00 N ATOM 417 CA GLY A 97 -13.283 7.515 -18.668 1.00 1.00 C ATOM 418 C GLY A 97 -14.016 8.837 -18.374 1.00 1.00 C ATOM 419 O GLY A 97 -13.771 9.506 -17.368 1.00 1.00 O ATOM 0 H GLY A 97 -11.786 6.618 -17.509 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.439 7.724 -19.325 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -13.958 6.857 -19.215 1.00 1.00 H new ATOM 423 N ASN A 98 -14.904 9.233 -19.295 1.00 1.00 N ATOM 424 CA ASN A 98 -15.651 10.498 -19.250 1.00 1.00 C ATOM 425 C ASN A 98 -16.811 10.528 -18.222 1.00 1.00 C ATOM 426 O ASN A 98 -17.285 11.610 -17.873 1.00 1.00 O ATOM 427 CB ASN A 98 -16.159 10.769 -20.681 1.00 1.00 C ATOM 428 CG ASN A 98 -16.832 12.125 -20.841 1.00 1.00 C ATOM 429 OD1 ASN A 98 -18.046 12.238 -20.954 1.00 1.00 O ATOM 430 ND2 ASN A 98 -16.071 13.198 -20.869 1.00 1.00 N ATOM 0 H ASN A 98 -15.129 8.668 -20.114 1.00 1.00 H new ATOM 0 HA ASN A 98 -14.980 11.283 -18.902 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.320 10.705 -21.374 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.865 9.987 -20.962 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -16.493 14.120 -20.984 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -15.059 13.108 -20.775 1.00 1.00 H new ATOM 437 N ASP A 99 -17.269 9.369 -17.728 1.00 1.00 N ATOM 438 CA ASP A 99 -18.487 9.240 -16.907 1.00 1.00 C ATOM 439 C ASP A 99 -18.318 8.248 -15.728 1.00 1.00 C ATOM 440 O ASP A 99 -18.647 7.065 -15.865 1.00 1.00 O ATOM 441 CB ASP A 99 -19.674 8.870 -17.812 1.00 1.00 C ATOM 442 CG ASP A 99 -21.000 8.747 -17.036 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.155 9.402 -15.975 1.00 1.00 O ATOM 444 OD2 ASP A 99 -21.904 8.013 -17.503 1.00 1.00 O ATOM 0 H ASP A 99 -16.798 8.479 -17.889 1.00 1.00 H new ATOM 0 HA ASP A 99 -18.685 10.204 -16.439 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -19.782 9.626 -18.590 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.462 7.925 -18.313 1.00 1.00 H new ATOM 449 N PRO A 100 -17.797 8.704 -14.567 1.00 1.00 N ATOM 450 CA PRO A 100 -17.562 7.885 -13.369 1.00 1.00 C ATOM 451 C PRO A 100 -18.749 7.082 -12.804 1.00 1.00 C ATOM 452 O PRO A 100 -18.533 6.176 -11.999 1.00 1.00 O ATOM 453 CB PRO A 100 -17.021 8.846 -12.310 1.00 1.00 C ATOM 454 CG PRO A 100 -16.386 9.969 -13.122 1.00 1.00 C ATOM 455 CD PRO A 100 -17.289 10.053 -14.350 1.00 1.00 C ATOM 0 HA PRO A 100 -16.874 7.092 -13.661 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -17.817 9.220 -11.666 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.291 8.358 -11.664 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.368 10.908 -12.568 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.356 9.739 -13.393 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.106 10.756 -14.187 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -16.734 10.406 -15.219 1.00 1.00 H new ATOM 463 N ALA A 101 -19.997 7.394 -13.170 1.00 1.00 N ATOM 464 CA ALA A 101 -21.203 6.815 -12.565 1.00 1.00 C ATOM 465 C ALA A 101 -21.278 5.270 -12.601 1.00 1.00 C ATOM 466 O ALA A 101 -21.858 4.663 -11.698 1.00 1.00 O ATOM 467 CB ALA A 101 -22.428 7.439 -13.244 1.00 1.00 C ATOM 0 H ALA A 101 -20.202 8.068 -13.908 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.172 7.054 -11.502 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.337 7.022 -12.809 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.416 8.519 -13.095 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.403 7.220 -14.312 1.00 1.00 H new ATOM 473 N ALA A 102 -20.668 4.623 -13.603 1.00 1.00 N ATOM 474 CA ALA A 102 -20.649 3.161 -13.743 1.00 1.00 C ATOM 475 C ALA A 102 -19.795 2.420 -12.684 1.00 1.00 C ATOM 476 O ALA A 102 -19.991 1.221 -12.469 1.00 1.00 O ATOM 477 CB ALA A 102 -20.165 2.831 -15.160 1.00 1.00 C ATOM 0 H ALA A 102 -20.167 5.107 -14.349 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.664 2.802 -13.570 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.141 1.749 -15.293 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -20.846 3.271 -15.889 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.164 3.237 -15.307 1.00 1.00 H new ATOM 483 N PHE A 103 -18.866 3.117 -12.018 1.00 1.00 N ATOM 484 CA PHE A 103 -17.878 2.546 -11.079 1.00 1.00 C ATOM 485 C PHE A 103 -17.703 3.371 -9.782 1.00 1.00 C ATOM 486 O PHE A 103 -16.958 2.975 -8.886 1.00 1.00 O ATOM 487 CB PHE A 103 -16.529 2.287 -11.798 1.00 1.00 C ATOM 488 CG PHE A 103 -16.423 2.770 -13.232 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.453 4.148 -13.504 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.372 1.851 -14.298 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.493 4.602 -14.830 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.368 2.310 -15.627 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.441 3.687 -15.894 1.00 1.00 C ATOM 0 H PHE A 103 -18.774 4.128 -12.118 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.278 1.588 -10.747 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.737 2.762 -11.219 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.335 1.214 -11.784 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.445 4.859 -12.691 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.336 0.791 -14.094 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.564 5.660 -15.034 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.309 1.604 -16.442 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.457 4.041 -16.914 1.00 1.00 H new ATOM 503 N LEU A 104 -18.387 4.514 -9.655 1.00 1.00 N ATOM 504 CA LEU A 104 -18.499 5.296 -8.416 1.00 1.00 C ATOM 505 C LEU A 104 -19.064 4.441 -7.263 1.00 1.00 C ATOM 506 O LEU A 104 -20.093 3.777 -7.419 1.00 1.00 O ATOM 507 CB LEU A 104 -19.395 6.525 -8.681 1.00 1.00 C ATOM 508 CG LEU A 104 -18.629 7.855 -8.739 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.565 8.976 -9.190 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.032 8.253 -7.384 1.00 1.00 C ATOM 0 H LEU A 104 -18.893 4.934 -10.434 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.506 5.627 -8.111 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.923 6.380 -9.623 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.151 6.587 -7.898 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.813 7.711 -9.447 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.015 9.916 -9.229 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.959 8.745 -10.180 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.390 9.067 -8.484 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.502 9.200 -7.484 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.832 8.360 -6.651 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.337 7.482 -7.052 1.00 1.00 H new ATOM 522 N ILE A 105 -18.416 4.478 -6.097 1.00 1.00 N ATOM 523 CA ILE A 105 -18.860 3.778 -4.881 1.00 1.00 C ATOM 524 C ILE A 105 -19.935 4.634 -4.185 1.00 1.00 C ATOM 525 O ILE A 105 -19.666 5.759 -3.761 1.00 1.00 O ATOM 526 CB ILE A 105 -17.659 3.481 -3.945 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.597 2.609 -4.656 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.137 2.777 -2.662 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.289 2.522 -3.857 1.00 1.00 C ATOM 0 H ILE A 105 -17.552 5.004 -5.965 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.294 2.813 -5.144 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.201 4.434 -3.681 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.995 1.606 -4.808 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.391 3.023 -5.643 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.282 2.576 -2.017 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.845 3.419 -2.137 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.624 1.837 -2.922 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.574 1.900 -4.396 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.874 3.522 -3.728 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.488 2.083 -2.880 1.00 1.00 H new ATOM 541 N GLN A 106 -21.159 4.105 -4.081 1.00 1.00 N ATOM 542 CA GLN A 106 -22.287 4.780 -3.416 1.00 1.00 C ATOM 543 C GLN A 106 -22.082 4.879 -1.883 1.00 1.00 C ATOM 544 O GLN A 106 -21.469 3.983 -1.293 1.00 1.00 O ATOM 545 CB GLN A 106 -23.597 4.030 -3.730 1.00 1.00 C ATOM 546 CG GLN A 106 -23.988 4.127 -5.218 1.00 1.00 C ATOM 547 CD GLN A 106 -25.298 3.403 -5.548 1.00 1.00 C ATOM 548 OE1 GLN A 106 -26.239 3.338 -4.763 1.00 1.00 O ATOM 549 NE2 GLN A 106 -25.423 2.828 -6.729 1.00 1.00 N ATOM 0 H GLN A 106 -21.400 3.188 -4.458 1.00 1.00 H new ATOM 0 HA GLN A 106 -22.343 5.798 -3.802 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.487 2.981 -3.454 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -24.402 4.438 -3.118 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -24.082 5.177 -5.494 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -23.186 3.708 -5.826 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -24.655 2.868 -7.399 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -26.287 2.344 -6.972 1.00 1.00 H new ATOM 558 N PRO A 107 -22.621 5.920 -1.210 1.00 1.00 N ATOM 559 CA PRO A 107 -22.433 6.127 0.236 1.00 1.00 C ATOM 560 C PRO A 107 -23.303 5.231 1.138 1.00 1.00 C ATOM 561 O PRO A 107 -23.060 5.155 2.343 1.00 1.00 O ATOM 562 CB PRO A 107 -22.754 7.610 0.459 1.00 1.00 C ATOM 563 CG PRO A 107 -23.798 7.908 -0.619 1.00 1.00 C ATOM 564 CD PRO A 107 -23.324 7.058 -1.796 1.00 1.00 C ATOM 0 HA PRO A 107 -21.417 5.851 0.519 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -23.146 7.791 1.460 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -21.868 8.235 0.346 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -24.802 7.629 -0.298 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -23.827 8.968 -0.872 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -24.167 6.726 -2.403 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -22.665 7.629 -2.450 1.00 1.00 H new ATOM 572 N ASP A 108 -24.310 4.562 0.568 1.00 1.00 N ATOM 573 CA ASP A 108 -25.343 3.758 1.257 1.00 1.00 C ATOM 574 C ASP A 108 -25.990 4.449 2.486 1.00 1.00 C ATOM 575 O ASP A 108 -26.400 3.799 3.455 1.00 1.00 O ATOM 576 CB ASP A 108 -24.761 2.361 1.555 1.00 1.00 C ATOM 577 CG ASP A 108 -25.831 1.322 1.952 1.00 1.00 C ATOM 578 OD1 ASP A 108 -26.890 1.240 1.282 1.00 1.00 O ATOM 579 OD2 ASP A 108 -25.593 0.540 2.906 1.00 1.00 O ATOM 0 H ASP A 108 -24.440 4.562 -0.444 1.00 1.00 H new ATOM 0 HA ASP A 108 -26.195 3.650 0.585 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -24.227 2.003 0.675 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -24.030 2.444 2.359 1.00 1.00 H new ATOM 584 N LEU A 109 -26.082 5.786 2.448 1.00 1.00 N ATOM 585 CA LEU A 109 -26.612 6.646 3.515 1.00 1.00 C ATOM 586 C LEU A 109 -27.317 7.883 2.904 1.00 1.00 C ATOM 587 O LEU A 109 -26.761 8.478 1.974 1.00 1.00 O ATOM 588 CB LEU A 109 -25.418 7.068 4.399 1.00 1.00 C ATOM 589 CG LEU A 109 -25.799 7.712 5.746 1.00 1.00 C ATOM 590 CD1 LEU A 109 -26.306 6.668 6.744 1.00 1.00 C ATOM 591 CD2 LEU A 109 -24.580 8.394 6.366 1.00 1.00 C ATOM 0 H LEU A 109 -25.775 6.321 1.636 1.00 1.00 H new ATOM 0 HA LEU A 109 -27.353 6.115 4.113 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -24.802 6.190 4.595 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -24.802 7.771 3.839 1.00 1.00 H new ATOM 0 HG LEU A 109 -26.589 8.435 5.543 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -26.565 7.158 7.683 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -27.188 6.174 6.337 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -25.526 5.928 6.924 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -24.861 8.846 7.317 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -23.795 7.656 6.532 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -24.213 9.168 5.691 1.00 1.00 H new ATOM 603 N PRO A 110 -28.502 8.301 3.397 1.00 1.00 N ATOM 604 CA PRO A 110 -29.189 9.498 2.898 1.00 1.00 C ATOM 605 C PRO A 110 -28.473 10.798 3.298 1.00 1.00 C ATOM 606 O PRO A 110 -27.752 10.856 4.296 1.00 1.00 O ATOM 607 CB PRO A 110 -30.605 9.422 3.485 1.00 1.00 C ATOM 608 CG PRO A 110 -30.410 8.651 4.791 1.00 1.00 C ATOM 609 CD PRO A 110 -29.293 7.669 4.445 1.00 1.00 C ATOM 0 HA PRO A 110 -29.202 9.520 1.808 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -31.019 10.414 3.663 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -31.291 8.906 2.813 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -30.128 9.311 5.611 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -31.321 8.136 5.096 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -28.679 7.455 5.320 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -29.703 6.719 4.103 1.00 1.00 H new ATOM 617 N ALA A 111 -28.744 11.866 2.541 1.00 1.00 N ATOM 618 CA ALA A 111 -28.153 13.203 2.719 1.00 1.00 C ATOM 619 C ALA A 111 -29.122 14.217 3.369 1.00 1.00 C ATOM 620 O ALA A 111 -29.068 15.424 3.119 1.00 1.00 O ATOM 621 CB ALA A 111 -27.575 13.654 1.368 1.00 1.00 C ATOM 0 H ALA A 111 -29.401 11.826 1.762 1.00 1.00 H new ATOM 0 HA ALA A 111 -27.339 13.151 3.442 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -27.131 14.644 1.474 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -26.812 12.946 1.044 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -28.372 13.692 0.626 1.00 1.00 H new ATOM 627 N ILE A 112 -30.009 13.684 4.213 1.00 1.00 N ATOM 628 CA ILE A 112 -31.073 14.381 4.966 1.00 1.00 C ATOM 629 C ILE A 112 -31.195 13.788 6.380 1.00 1.00 C ATOM 630 O ILE A 112 -32.249 13.333 6.831 1.00 1.00 O ATOM 631 CB ILE A 112 -32.415 14.410 4.183 1.00 1.00 C ATOM 632 CG1 ILE A 112 -32.832 13.011 3.667 1.00 1.00 C ATOM 633 CG2 ILE A 112 -32.334 15.396 3.007 1.00 1.00 C ATOM 634 CD1 ILE A 112 -34.287 12.931 3.191 1.00 1.00 C ATOM 0 H ILE A 112 -30.009 12.683 4.407 1.00 1.00 H new ATOM 0 HA ILE A 112 -30.794 15.428 5.083 1.00 1.00 H new ATOM 0 HB ILE A 112 -33.179 14.742 4.886 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -32.175 12.728 2.845 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -32.680 12.281 4.462 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -33.283 15.402 2.471 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -32.124 16.397 3.385 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -31.537 15.090 2.330 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -34.502 11.920 2.845 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -34.954 13.182 4.016 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -34.441 13.635 2.373 1.00 1.00 H new ATOM 646 N LEU A 113 -30.046 13.779 7.057 1.00 1.00 N ATOM 647 CA LEU A 113 -29.803 13.086 8.335 1.00 1.00 C ATOM 648 C LEU A 113 -29.137 13.982 9.413 1.00 1.00 C ATOM 649 O LEU A 113 -28.886 13.528 10.533 1.00 1.00 O ATOM 650 CB LEU A 113 -28.976 11.825 7.989 1.00 1.00 C ATOM 651 CG LEU A 113 -28.838 10.742 9.078 1.00 1.00 C ATOM 652 CD1 LEU A 113 -30.191 10.207 9.552 1.00 1.00 C ATOM 653 CD2 LEU A 113 -28.040 9.564 8.515 1.00 1.00 C ATOM 0 H LEU A 113 -29.220 14.274 6.720 1.00 1.00 H new ATOM 0 HA LEU A 113 -30.748 12.811 8.804 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -29.422 11.362 7.109 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -27.974 12.147 7.707 1.00 1.00 H new ATOM 0 HG LEU A 113 -28.336 11.205 9.927 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -30.034 9.448 10.318 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -30.780 11.025 9.967 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -30.724 9.767 8.709 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -27.939 8.794 9.280 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -28.561 9.151 7.652 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -27.051 9.907 8.212 1.00 1.00 H new ATOM 665 N GLU A 114 -28.880 15.258 9.101 1.00 1.00 N ATOM 666 CA GLU A 114 -28.250 16.266 9.982 1.00 1.00 C ATOM 667 C GLU A 114 -28.789 17.687 9.725 1.00 1.00 C ATOM 668 O GLU A 114 -29.242 18.332 10.699 1.00 1.00 O ATOM 669 CB GLU A 114 -26.722 16.197 9.831 1.00 1.00 C ATOM 670 CG GLU A 114 -25.974 17.172 10.755 1.00 1.00 C ATOM 671 CD GLU A 114 -24.443 16.978 10.657 1.00 1.00 C ATOM 672 OE1 GLU A 114 -23.794 17.609 9.784 1.00 1.00 O ATOM 673 OE2 GLU A 114 -23.865 16.200 11.458 1.00 1.00 O ATOM 0 H GLU A 114 -29.114 15.640 8.185 1.00 1.00 H new ATOM 0 HA GLU A 114 -28.512 16.031 11.014 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -26.389 15.181 10.041 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -26.456 16.412 8.796 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -26.230 18.197 10.489 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -26.297 17.020 11.785 1.00 1.00 H new TER 680 GLU A 114