USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 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 Set 1.1: A 82 THR OG1 : rot -26:sc= 1.99 USER MOD Set 1.2: A 84 LYS NZ :NH3+ -166:sc= 0.862 (180deg=0) USER MOD Single : A 71 MET CE :methyl 179:sc= 0 (180deg=-0.000394) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.0293 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 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= -0.0991 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 106 GLN : amide:sc= 0.975 K(o=0.98,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -7.285 6.914 12.880 1.00 1.00 N ATOM 2 CA MET A 71 -7.314 7.579 11.542 1.00 1.00 C ATOM 3 C MET A 71 -7.334 6.532 10.419 1.00 1.00 C ATOM 4 O MET A 71 -6.556 5.578 10.447 1.00 1.00 O ATOM 5 CB MET A 71 -6.125 8.558 11.378 1.00 1.00 C ATOM 6 CG MET A 71 -6.199 9.401 10.093 1.00 1.00 C ATOM 7 SD MET A 71 -4.929 10.692 9.928 1.00 1.00 S ATOM 8 CE MET A 71 -3.445 9.684 9.655 1.00 1.00 C ATOM 0 HA MET A 71 -8.231 8.165 11.473 1.00 1.00 H new ATOM 0 HB2 MET A 71 -6.092 9.225 12.240 1.00 1.00 H new ATOM 0 HB3 MET A 71 -5.194 7.991 11.378 1.00 1.00 H new ATOM 0 HG2 MET A 71 -6.125 8.732 9.236 1.00 1.00 H new ATOM 0 HG3 MET A 71 -7.180 9.873 10.045 1.00 1.00 H new ATOM 0 HE1 MET A 71 -2.582 10.336 9.518 1.00 1.00 H new ATOM 0 HE2 MET A 71 -3.279 9.040 10.518 1.00 1.00 H new ATOM 0 HE3 MET A 71 -3.581 9.070 8.765 1.00 1.00 H new ATOM 20 N SER A 72 -8.222 6.700 9.431 1.00 1.00 N ATOM 21 CA SER A 72 -8.384 5.796 8.273 1.00 1.00 C ATOM 22 C SER A 72 -8.913 6.531 7.025 1.00 1.00 C ATOM 23 O SER A 72 -9.351 7.682 7.104 1.00 1.00 O ATOM 24 CB SER A 72 -9.330 4.638 8.642 1.00 1.00 C ATOM 25 OG SER A 72 -10.613 5.120 9.023 1.00 1.00 O ATOM 0 H SER A 72 -8.868 7.489 9.410 1.00 1.00 H new ATOM 0 HA SER A 72 -7.398 5.405 8.024 1.00 1.00 H new ATOM 0 HB2 SER A 72 -9.430 3.963 7.792 1.00 1.00 H new ATOM 0 HB3 SER A 72 -8.899 4.060 9.459 1.00 1.00 H new ATOM 0 HG SER A 72 -11.193 4.363 9.250 1.00 1.00 H new ATOM 31 N THR A 73 -8.860 5.872 5.861 1.00 1.00 N ATOM 32 CA THR A 73 -9.378 6.382 4.574 1.00 1.00 C ATOM 33 C THR A 73 -9.999 5.262 3.717 1.00 1.00 C ATOM 34 O THR A 73 -9.806 4.076 4.001 1.00 1.00 O ATOM 35 CB THR A 73 -8.303 7.181 3.834 1.00 1.00 C ATOM 36 OG1 THR A 73 -8.841 7.800 2.682 1.00 1.00 O ATOM 37 CG2 THR A 73 -7.075 6.368 3.418 1.00 1.00 C ATOM 0 H THR A 73 -8.445 4.944 5.780 1.00 1.00 H new ATOM 0 HA THR A 73 -10.194 7.072 4.786 1.00 1.00 H new ATOM 0 HB THR A 73 -7.966 7.922 4.559 1.00 1.00 H new ATOM 0 HG1 THR A 73 -8.138 8.307 2.225 1.00 1.00 H new ATOM 0 HG21 THR A 73 -6.368 7.016 2.901 1.00 1.00 H new ATOM 0 HG22 THR A 73 -6.600 5.947 4.304 1.00 1.00 H new ATOM 0 HG23 THR A 73 -7.381 5.561 2.752 1.00 1.00 H new ATOM 45 N VAL A 74 -10.759 5.625 2.677 1.00 1.00 N ATOM 46 CA VAL A 74 -11.509 4.716 1.783 1.00 1.00 C ATOM 47 C VAL A 74 -11.448 5.172 0.310 1.00 1.00 C ATOM 48 O VAL A 74 -11.298 6.372 0.052 1.00 1.00 O ATOM 49 CB VAL A 74 -12.990 4.583 2.219 1.00 1.00 C ATOM 50 CG1 VAL A 74 -13.123 3.814 3.539 1.00 1.00 C ATOM 51 CG2 VAL A 74 -13.722 5.925 2.362 1.00 1.00 C ATOM 0 H VAL A 74 -10.878 6.605 2.418 1.00 1.00 H new ATOM 0 HA VAL A 74 -11.026 3.742 1.864 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.463 4.030 1.408 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -14.175 3.741 3.813 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -12.708 2.813 3.420 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -12.580 4.341 4.323 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -14.752 5.746 2.670 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -13.220 6.535 3.113 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.714 6.447 1.405 1.00 1.00 H new ATOM 61 N PRO A 75 -11.590 4.250 -0.668 1.00 1.00 N ATOM 62 CA PRO A 75 -11.684 4.602 -2.086 1.00 1.00 C ATOM 63 C PRO A 75 -12.966 5.378 -2.437 1.00 1.00 C ATOM 64 O PRO A 75 -13.944 5.407 -1.684 1.00 1.00 O ATOM 65 CB PRO A 75 -11.564 3.279 -2.853 1.00 1.00 C ATOM 66 CG PRO A 75 -12.083 2.245 -1.860 1.00 1.00 C ATOM 67 CD PRO A 75 -11.640 2.802 -0.508 1.00 1.00 C ATOM 0 HA PRO A 75 -10.888 5.293 -2.363 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.157 3.290 -3.768 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.533 3.075 -3.143 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.167 2.141 -1.917 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.658 1.259 -2.047 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.340 2.520 0.279 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.665 2.407 -0.224 1.00 1.00 H new ATOM 75 N LYS A 76 -12.950 5.973 -3.634 1.00 1.00 N ATOM 76 CA LYS A 76 -14.060 6.731 -4.249 1.00 1.00 C ATOM 77 C LYS A 76 -14.652 6.020 -5.478 1.00 1.00 C ATOM 78 O LYS A 76 -15.836 6.163 -5.768 1.00 1.00 O ATOM 79 CB LYS A 76 -13.600 8.179 -4.524 1.00 1.00 C ATOM 80 CG LYS A 76 -14.745 9.104 -4.971 1.00 1.00 C ATOM 81 CD LYS A 76 -14.283 10.570 -5.017 1.00 1.00 C ATOM 82 CE LYS A 76 -15.359 11.515 -5.575 1.00 1.00 C ATOM 83 NZ LYS A 76 -16.488 11.737 -4.623 1.00 1.00 N ATOM 0 H LYS A 76 -12.126 5.941 -4.234 1.00 1.00 H new ATOM 0 HA LYS A 76 -14.892 6.778 -3.546 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.144 8.586 -3.622 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -12.829 8.168 -5.294 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.100 8.800 -5.956 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.586 9.005 -4.285 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.009 10.892 -4.012 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.386 10.645 -5.632 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.902 12.474 -5.819 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -15.750 11.103 -6.505 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -17.182 12.381 -5.052 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -16.945 10.828 -4.409 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -16.123 12.157 -3.744 1.00 1.00 H new ATOM 97 N TYR A 77 -13.857 5.183 -6.151 1.00 1.00 N ATOM 98 CA TYR A 77 -14.225 4.478 -7.384 1.00 1.00 C ATOM 99 C TYR A 77 -13.708 3.034 -7.349 1.00 1.00 C ATOM 100 O TYR A 77 -12.614 2.787 -6.832 1.00 1.00 O ATOM 101 CB TYR A 77 -13.617 5.209 -8.595 1.00 1.00 C ATOM 102 CG TYR A 77 -13.818 6.711 -8.652 1.00 1.00 C ATOM 103 CD1 TYR A 77 -12.943 7.554 -7.943 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.821 7.271 -9.463 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.078 8.952 -8.030 1.00 1.00 C ATOM 106 CE2 TYR A 77 -14.945 8.673 -9.567 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.081 9.519 -8.841 1.00 1.00 C ATOM 108 OH TYR A 77 -14.191 10.874 -8.931 1.00 1.00 O ATOM 0 H TYR A 77 -12.908 4.970 -5.843 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.312 4.462 -7.469 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.546 5.008 -8.612 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.037 4.774 -9.502 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.164 7.126 -7.329 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.497 6.628 -10.007 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.410 9.593 -7.473 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.705 9.100 -10.205 1.00 1.00 H new ATOM 0 HH TYR A 77 -14.931 11.103 -9.531 1.00 1.00 H new ATOM 118 N ARG A 78 -14.448 2.096 -7.951 1.00 1.00 N ATOM 119 CA ARG A 78 -14.028 0.704 -8.159 1.00 1.00 C ATOM 120 C ARG A 78 -14.558 0.143 -9.482 1.00 1.00 C ATOM 121 O ARG A 78 -15.767 0.091 -9.703 1.00 1.00 O ATOM 122 CB ARG A 78 -14.462 -0.162 -6.960 1.00 1.00 C ATOM 123 CG ARG A 78 -13.788 -1.543 -7.016 1.00 1.00 C ATOM 124 CD ARG A 78 -14.007 -2.364 -5.741 1.00 1.00 C ATOM 125 NE ARG A 78 -13.011 -3.451 -5.654 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.006 -4.477 -4.821 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.954 -4.675 -3.950 1.00 1.00 N ATOM 128 NH2 ARG A 78 -12.021 -5.329 -4.852 1.00 1.00 N ATOM 0 H ARG A 78 -15.380 2.288 -8.317 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.940 0.681 -8.225 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.199 0.339 -6.029 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.546 -0.280 -6.963 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.176 -2.097 -7.870 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.718 -1.413 -7.180 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.928 -1.718 -4.866 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.013 -2.783 -5.738 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.235 -3.404 -6.315 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.738 -4.025 -3.893 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.912 -5.480 -3.325 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.258 -5.203 -5.517 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.013 -6.122 -4.211 1.00 1.00 H new ATOM 142 N ASP A 79 -13.649 -0.303 -10.342 1.00 1.00 N ATOM 143 CA ASP A 79 -13.937 -0.970 -11.613 1.00 1.00 C ATOM 144 C ASP A 79 -14.660 -2.318 -11.388 1.00 1.00 C ATOM 145 O ASP A 79 -14.063 -3.222 -10.791 1.00 1.00 O ATOM 146 CB ASP A 79 -12.609 -1.221 -12.337 1.00 1.00 C ATOM 147 CG ASP A 79 -12.798 -2.139 -13.552 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.635 -1.823 -14.428 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.141 -3.206 -13.589 1.00 1.00 O ATOM 0 H ASP A 79 -12.649 -0.207 -10.168 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.591 -0.333 -12.208 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.184 -0.271 -12.660 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.896 -1.671 -11.646 1.00 1.00 H new ATOM 154 N PRO A 80 -15.902 -2.522 -11.869 1.00 1.00 N ATOM 155 CA PRO A 80 -16.631 -3.778 -11.670 1.00 1.00 C ATOM 156 C PRO A 80 -16.092 -4.952 -12.513 1.00 1.00 C ATOM 157 O PRO A 80 -16.346 -6.111 -12.175 1.00 1.00 O ATOM 158 CB PRO A 80 -18.085 -3.455 -12.024 1.00 1.00 C ATOM 159 CG PRO A 80 -17.953 -2.347 -13.068 1.00 1.00 C ATOM 160 CD PRO A 80 -16.732 -1.566 -12.586 1.00 1.00 C ATOM 0 HA PRO A 80 -16.515 -4.123 -10.643 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.605 -4.325 -12.424 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.647 -3.121 -11.152 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.804 -2.751 -14.069 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.844 -1.720 -13.106 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.190 -1.132 -13.426 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.027 -0.742 -11.937 1.00 1.00 H new ATOM 168 N ALA A 81 -15.352 -4.681 -13.599 1.00 1.00 N ATOM 169 CA ALA A 81 -14.854 -5.709 -14.517 1.00 1.00 C ATOM 170 C ALA A 81 -13.680 -6.530 -13.940 1.00 1.00 C ATOM 171 O ALA A 81 -13.617 -7.745 -14.155 1.00 1.00 O ATOM 172 CB ALA A 81 -14.458 -5.024 -15.831 1.00 1.00 C ATOM 0 H ALA A 81 -15.082 -3.734 -13.864 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.651 -6.433 -14.685 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -14.083 -5.770 -16.532 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.329 -4.528 -16.260 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.680 -4.286 -15.636 1.00 1.00 H new ATOM 178 N THR A 82 -12.769 -5.889 -13.197 1.00 1.00 N ATOM 179 CA THR A 82 -11.521 -6.492 -12.678 1.00 1.00 C ATOM 180 C THR A 82 -11.217 -6.181 -11.202 1.00 1.00 C ATOM 181 O THR A 82 -10.331 -6.807 -10.617 1.00 1.00 O ATOM 182 CB THR A 82 -10.306 -6.126 -13.531 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.998 -4.750 -13.501 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.489 -6.556 -14.981 1.00 1.00 C ATOM 0 H THR A 82 -12.876 -4.911 -12.930 1.00 1.00 H new ATOM 0 HA THR A 82 -11.709 -7.564 -12.742 1.00 1.00 H new ATOM 0 HB THR A 82 -9.473 -6.669 -13.085 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.808 -4.238 -13.297 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.606 -6.279 -15.557 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.627 -7.636 -15.025 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.365 -6.060 -15.400 1.00 1.00 H new ATOM 192 N GLY A 83 -11.947 -5.247 -10.576 1.00 1.00 N ATOM 193 CA GLY A 83 -11.875 -4.956 -9.135 1.00 1.00 C ATOM 194 C GLY A 83 -10.930 -3.814 -8.734 1.00 1.00 C ATOM 195 O GLY A 83 -10.825 -3.530 -7.539 1.00 1.00 O ATOM 0 H GLY A 83 -12.620 -4.659 -11.068 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.877 -4.715 -8.781 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.562 -5.862 -8.615 1.00 1.00 H new ATOM 199 N LYS A 84 -10.249 -3.164 -9.694 1.00 1.00 N ATOM 200 CA LYS A 84 -9.322 -2.030 -9.468 1.00 1.00 C ATOM 201 C LYS A 84 -10.002 -0.859 -8.759 1.00 1.00 C ATOM 202 O LYS A 84 -11.175 -0.593 -9.004 1.00 1.00 O ATOM 203 CB LYS A 84 -8.737 -1.555 -10.808 1.00 1.00 C ATOM 204 CG LYS A 84 -7.876 -2.651 -11.448 1.00 1.00 C ATOM 205 CD LYS A 84 -7.122 -2.110 -12.678 1.00 1.00 C ATOM 206 CE LYS A 84 -6.426 -3.230 -13.465 1.00 1.00 C ATOM 207 NZ LYS A 84 -7.364 -3.933 -14.391 1.00 1.00 N ATOM 0 H LYS A 84 -10.327 -3.417 -10.679 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.523 -2.389 -8.819 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.545 -1.280 -11.485 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.135 -0.660 -10.650 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -7.162 -3.031 -10.717 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.507 -3.489 -11.743 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.821 -1.589 -13.331 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.381 -1.379 -12.356 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.599 -2.810 -14.038 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.998 -3.950 -12.768 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -6.928 -4.818 -14.721 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -8.249 -4.149 -13.890 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -7.568 -3.322 -15.208 1.00 1.00 H new ATOM 221 N THR A 85 -9.263 -0.116 -7.934 1.00 1.00 N ATOM 222 CA THR A 85 -9.786 0.993 -7.102 1.00 1.00 C ATOM 223 C THR A 85 -9.017 2.304 -7.292 1.00 1.00 C ATOM 224 O THR A 85 -7.841 2.303 -7.668 1.00 1.00 O ATOM 225 CB THR A 85 -9.758 0.638 -5.601 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.491 0.124 -5.229 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.819 -0.393 -5.223 1.00 1.00 C ATOM 0 H THR A 85 -8.261 -0.264 -7.816 1.00 1.00 H new ATOM 0 HA THR A 85 -10.812 1.137 -7.440 1.00 1.00 H new ATOM 0 HB THR A 85 -9.966 1.566 -5.069 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.494 -0.093 -4.273 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.755 -0.607 -4.156 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.808 0.001 -5.456 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.652 -1.311 -5.787 1.00 1.00 H new ATOM 235 N TRP A 86 -9.677 3.431 -6.996 1.00 1.00 N ATOM 236 CA TRP A 86 -9.077 4.774 -6.938 1.00 1.00 C ATOM 237 C TRP A 86 -9.842 5.684 -5.956 1.00 1.00 C ATOM 238 O TRP A 86 -10.981 5.377 -5.586 1.00 1.00 O ATOM 239 CB TRP A 86 -8.996 5.346 -8.362 1.00 1.00 C ATOM 240 CG TRP A 86 -8.312 6.670 -8.494 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.031 6.946 -8.156 1.00 1.00 C ATOM 242 CD2 TRP A 86 -8.873 7.931 -8.961 1.00 1.00 C ATOM 243 NE1 TRP A 86 -6.781 8.290 -8.354 1.00 1.00 N ATOM 244 CE2 TRP A 86 -7.882 8.948 -8.849 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.134 8.317 -9.446 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.146 10.289 -9.162 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.420 9.660 -9.750 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.436 10.646 -9.587 1.00 1.00 C ATOM 0 H TRP A 86 -10.675 3.435 -6.783 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.062 4.714 -6.545 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.477 4.625 -8.994 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.009 5.441 -8.753 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.315 6.226 -7.788 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -5.887 8.740 -8.157 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -10.899 7.568 -9.588 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.370 11.035 -9.078 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.401 9.933 -10.110 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.671 11.681 -9.789 1.00 1.00 H new ATOM 259 N SER A 87 -9.269 6.830 -5.565 1.00 1.00 N ATOM 260 CA SER A 87 -9.782 7.658 -4.448 1.00 1.00 C ATOM 261 C SER A 87 -9.891 9.172 -4.695 1.00 1.00 C ATOM 262 O SER A 87 -10.074 9.930 -3.742 1.00 1.00 O ATOM 263 CB SER A 87 -8.915 7.408 -3.197 1.00 1.00 C ATOM 264 OG SER A 87 -8.625 6.031 -3.016 1.00 1.00 O ATOM 0 H SER A 87 -8.436 7.216 -6.010 1.00 1.00 H new ATOM 0 HA SER A 87 -10.815 7.333 -4.321 1.00 1.00 H new ATOM 0 HB2 SER A 87 -7.983 7.966 -3.285 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.432 7.788 -2.316 1.00 1.00 H new ATOM 0 HG SER A 87 -8.073 5.916 -2.215 1.00 1.00 H new ATOM 270 N GLY A 88 -9.798 9.641 -5.946 1.00 1.00 N ATOM 271 CA GLY A 88 -10.000 11.068 -6.270 1.00 1.00 C ATOM 272 C GLY A 88 -8.745 11.952 -6.156 1.00 1.00 C ATOM 273 O GLY A 88 -8.870 13.180 -6.146 1.00 1.00 O ATOM 0 H GLY A 88 -9.584 9.056 -6.754 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.385 11.142 -7.287 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -10.768 11.469 -5.608 1.00 1.00 H new ATOM 277 N ARG A 89 -7.546 11.354 -6.053 1.00 1.00 N ATOM 278 CA ARG A 89 -6.248 12.044 -5.889 1.00 1.00 C ATOM 279 C ARG A 89 -5.174 11.439 -6.808 1.00 1.00 C ATOM 280 O ARG A 89 -5.149 10.227 -7.027 1.00 1.00 O ATOM 281 CB ARG A 89 -5.856 11.973 -4.399 1.00 1.00 C ATOM 282 CG ARG A 89 -4.623 12.822 -4.046 1.00 1.00 C ATOM 283 CD ARG A 89 -4.312 12.806 -2.542 1.00 1.00 C ATOM 284 NE ARG A 89 -5.367 13.461 -1.737 1.00 1.00 N ATOM 285 CZ ARG A 89 -5.507 14.750 -1.480 1.00 1.00 C ATOM 286 NH1 ARG A 89 -4.678 15.649 -1.937 1.00 1.00 N ATOM 287 NH2 ARG A 89 -6.503 15.170 -0.752 1.00 1.00 N ATOM 0 H ARG A 89 -7.447 10.339 -6.082 1.00 1.00 H new ATOM 0 HA ARG A 89 -6.335 13.089 -6.186 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -6.700 12.304 -3.794 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -5.660 10.934 -4.132 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -3.759 12.450 -4.597 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -4.788 13.850 -4.369 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -4.194 11.775 -2.210 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -3.361 13.308 -2.366 1.00 1.00 H new ATOM 0 HE ARG A 89 -6.071 12.844 -1.332 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -3.887 15.366 -2.515 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -4.821 16.634 -1.716 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -7.178 14.503 -0.378 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -6.607 16.166 -0.556 1.00 1.00 H new ATOM 301 N GLY A 90 -4.285 12.277 -7.343 1.00 1.00 N ATOM 302 CA GLY A 90 -3.320 11.881 -8.383 1.00 1.00 C ATOM 303 C GLY A 90 -3.964 11.741 -9.771 1.00 1.00 C ATOM 304 O GLY A 90 -5.099 12.176 -9.992 1.00 1.00 O ATOM 0 H GLY A 90 -4.210 13.257 -7.069 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -2.521 12.621 -8.431 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -2.860 10.933 -8.104 1.00 1.00 H new ATOM 308 N ARG A 91 -3.236 11.140 -10.722 1.00 1.00 N ATOM 309 CA ARG A 91 -3.732 10.871 -12.092 1.00 1.00 C ATOM 310 C ARG A 91 -4.932 9.910 -12.077 1.00 1.00 C ATOM 311 O ARG A 91 -4.874 8.844 -11.462 1.00 1.00 O ATOM 312 CB ARG A 91 -2.612 10.326 -12.989 1.00 1.00 C ATOM 313 CG ARG A 91 -1.427 11.298 -13.142 1.00 1.00 C ATOM 314 CD ARG A 91 -0.347 10.747 -14.084 1.00 1.00 C ATOM 315 NE ARG A 91 -0.809 10.683 -15.488 1.00 1.00 N ATOM 316 CZ ARG A 91 -0.181 10.111 -16.501 1.00 1.00 C ATOM 317 NH1 ARG A 91 0.970 9.512 -16.357 1.00 1.00 N ATOM 318 NH2 ARG A 91 -0.702 10.134 -17.695 1.00 1.00 N ATOM 0 H ARG A 91 -2.279 10.822 -10.568 1.00 1.00 H new ATOM 0 HA ARG A 91 -4.069 11.820 -12.508 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -2.250 9.385 -12.575 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -3.021 10.104 -13.975 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -1.789 12.253 -13.524 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -0.989 11.492 -12.163 1.00 1.00 H new ATOM 0 HD2 ARG A 91 0.541 11.377 -14.024 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -0.054 9.750 -13.754 1.00 1.00 H new ATOM 0 HE ARG A 91 -1.704 11.126 -15.696 1.00 1.00 H new ATOM 0 HH11 ARG A 91 1.414 9.474 -15.440 1.00 1.00 H new ATOM 0 HH12 ARG A 91 1.425 9.082 -17.162 1.00 1.00 H new ATOM 0 HH21 ARG A 91 -1.598 10.595 -17.851 1.00 1.00 H new ATOM 0 HH22 ARG A 91 -0.213 9.691 -18.473 1.00 1.00 H new ATOM 332 N GLN A 92 -6.007 10.274 -12.779 1.00 1.00 N ATOM 333 CA GLN A 92 -7.212 9.446 -12.933 1.00 1.00 C ATOM 334 C GLN A 92 -6.903 8.147 -13.723 1.00 1.00 C ATOM 335 O GLN A 92 -6.208 8.218 -14.745 1.00 1.00 O ATOM 336 CB GLN A 92 -8.286 10.287 -13.649 1.00 1.00 C ATOM 337 CG GLN A 92 -9.675 9.640 -13.584 1.00 1.00 C ATOM 338 CD GLN A 92 -10.728 10.448 -14.336 1.00 1.00 C ATOM 339 OE1 GLN A 92 -10.989 10.238 -15.513 1.00 1.00 O ATOM 340 NE2 GLN A 92 -11.377 11.398 -13.694 1.00 1.00 N ATOM 0 H GLN A 92 -6.069 11.168 -13.266 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.575 9.139 -11.952 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -8.328 11.278 -13.197 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -8.001 10.424 -14.692 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -9.625 8.635 -14.003 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -9.976 9.536 -12.542 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -11.170 11.584 -12.713 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -12.087 11.948 -14.178 1.00 1.00 H new ATOM 349 N PRO A 93 -7.404 6.963 -13.303 1.00 1.00 N ATOM 350 CA PRO A 93 -7.173 5.700 -14.012 1.00 1.00 C ATOM 351 C PRO A 93 -7.939 5.616 -15.348 1.00 1.00 C ATOM 352 O PRO A 93 -8.987 6.239 -15.530 1.00 1.00 O ATOM 353 CB PRO A 93 -7.623 4.606 -13.037 1.00 1.00 C ATOM 354 CG PRO A 93 -8.704 5.296 -12.211 1.00 1.00 C ATOM 355 CD PRO A 93 -8.166 6.720 -12.086 1.00 1.00 C ATOM 0 HA PRO A 93 -6.125 5.597 -14.292 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -8.013 3.734 -13.562 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -6.799 4.260 -12.413 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.673 5.271 -12.709 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -8.834 4.824 -11.237 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -8.980 7.438 -11.984 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.536 6.824 -11.203 1.00 1.00 H new ATOM 363 N ALA A 94 -7.432 4.798 -16.279 1.00 1.00 N ATOM 364 CA ALA A 94 -7.954 4.698 -17.648 1.00 1.00 C ATOM 365 C ALA A 94 -9.410 4.191 -17.736 1.00 1.00 C ATOM 366 O ALA A 94 -10.194 4.713 -18.533 1.00 1.00 O ATOM 367 CB ALA A 94 -7.008 3.800 -18.455 1.00 1.00 C ATOM 0 H ALA A 94 -6.640 4.181 -16.101 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.989 5.705 -18.064 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.375 3.710 -19.477 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -6.010 4.239 -18.465 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.965 2.812 -17.997 1.00 1.00 H new ATOM 373 N TRP A 95 -9.794 3.203 -16.911 1.00 1.00 N ATOM 374 CA TRP A 95 -11.151 2.622 -16.910 1.00 1.00 C ATOM 375 C TRP A 95 -12.251 3.630 -16.540 1.00 1.00 C ATOM 376 O TRP A 95 -13.362 3.553 -17.062 1.00 1.00 O ATOM 377 CB TRP A 95 -11.208 1.402 -15.975 1.00 1.00 C ATOM 378 CG TRP A 95 -10.540 1.528 -14.640 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.282 1.117 -14.359 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.092 2.022 -13.379 1.00 1.00 C ATOM 381 NE1 TRP A 95 -9.008 1.335 -13.023 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.090 1.883 -12.371 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.345 2.540 -12.976 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.305 2.252 -11.039 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.565 2.929 -11.643 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.555 2.779 -10.679 1.00 1.00 C ATOM 0 H TRP A 95 -9.171 2.782 -16.222 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.353 2.312 -17.935 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.256 1.155 -15.806 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.762 0.556 -16.497 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.596 0.684 -15.072 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.117 1.118 -12.576 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.141 2.638 -13.700 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.524 2.134 -10.302 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.519 3.347 -11.358 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.741 3.071 -9.656 1.00 1.00 H new ATOM 397 N LEU A 96 -11.929 4.603 -15.682 1.00 1.00 N ATOM 398 CA LEU A 96 -12.850 5.634 -15.199 1.00 1.00 C ATOM 399 C LEU A 96 -13.181 6.716 -16.250 1.00 1.00 C ATOM 400 O LEU A 96 -14.212 7.383 -16.157 1.00 1.00 O ATOM 401 CB LEU A 96 -12.215 6.227 -13.927 1.00 1.00 C ATOM 402 CG LEU A 96 -13.013 7.321 -13.204 1.00 1.00 C ATOM 403 CD1 LEU A 96 -14.437 6.904 -12.869 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.328 7.624 -11.881 1.00 1.00 C ATOM 0 H LEU A 96 -10.991 4.697 -15.293 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.820 5.186 -14.982 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -12.039 5.413 -13.224 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.240 6.636 -14.192 1.00 1.00 H new ATOM 0 HG LEU A 96 -13.050 8.177 -13.877 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -14.945 7.722 -12.359 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -14.971 6.661 -13.788 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -14.417 6.029 -12.219 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -12.882 8.400 -11.354 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -12.299 6.721 -11.271 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -11.311 7.968 -12.068 1.00 1.00 H new ATOM 416 N GLY A 97 -12.330 6.882 -17.268 1.00 1.00 N ATOM 417 CA GLY A 97 -12.367 7.984 -18.239 1.00 1.00 C ATOM 418 C GLY A 97 -13.441 7.891 -19.336 1.00 1.00 C ATOM 419 O GLY A 97 -13.129 8.108 -20.509 1.00 1.00 O ATOM 0 H GLY A 97 -11.567 6.229 -17.446 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.515 8.916 -17.693 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -11.391 8.049 -18.720 1.00 1.00 H new ATOM 423 N ASN A 98 -14.690 7.558 -18.982 1.00 1.00 N ATOM 424 CA ASN A 98 -15.819 7.484 -19.924 1.00 1.00 C ATOM 425 C ASN A 98 -17.178 7.897 -19.307 1.00 1.00 C ATOM 426 O ASN A 98 -17.835 8.792 -19.841 1.00 1.00 O ATOM 427 CB ASN A 98 -15.867 6.056 -20.503 1.00 1.00 C ATOM 428 CG ASN A 98 -16.935 5.914 -21.580 1.00 1.00 C ATOM 429 OD1 ASN A 98 -18.053 5.485 -21.332 1.00 1.00 O ATOM 430 ND2 ASN A 98 -16.627 6.274 -22.807 1.00 1.00 N ATOM 0 H ASN A 98 -14.949 7.329 -18.022 1.00 1.00 H new ATOM 0 HA ASN A 98 -15.649 8.213 -20.717 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -14.893 5.801 -20.922 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.064 5.345 -19.700 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -17.320 6.195 -23.551 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -15.695 6.632 -23.015 1.00 1.00 H new ATOM 437 N ASP A 99 -17.590 7.285 -18.189 1.00 1.00 N ATOM 438 CA ASP A 99 -18.888 7.540 -17.537 1.00 1.00 C ATOM 439 C ASP A 99 -18.847 7.189 -16.030 1.00 1.00 C ATOM 440 O ASP A 99 -19.262 6.091 -15.646 1.00 1.00 O ATOM 441 CB ASP A 99 -19.998 6.760 -18.270 1.00 1.00 C ATOM 442 CG ASP A 99 -21.392 6.994 -17.653 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.643 8.088 -17.091 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.258 6.093 -17.764 1.00 1.00 O ATOM 0 H ASP A 99 -17.025 6.588 -17.703 1.00 1.00 H new ATOM 0 HA ASP A 99 -19.108 8.606 -17.603 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.014 7.057 -19.319 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.767 5.695 -18.244 1.00 1.00 H new ATOM 449 N PRO A 100 -18.292 8.072 -15.165 1.00 1.00 N ATOM 450 CA PRO A 100 -18.015 7.812 -13.743 1.00 1.00 C ATOM 451 C PRO A 100 -19.094 7.078 -12.942 1.00 1.00 C ATOM 452 O PRO A 100 -18.759 6.248 -12.096 1.00 1.00 O ATOM 453 CB PRO A 100 -17.681 9.172 -13.140 1.00 1.00 C ATOM 454 CG PRO A 100 -17.015 9.899 -14.305 1.00 1.00 C ATOM 455 CD PRO A 100 -17.794 9.395 -15.518 1.00 1.00 C ATOM 0 HA PRO A 100 -17.196 7.095 -13.685 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.574 9.693 -12.795 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -17.013 9.082 -12.283 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -17.089 10.981 -14.200 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.955 9.657 -14.378 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.617 10.068 -15.759 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -17.153 9.347 -16.399 1.00 1.00 H new ATOM 463 N ALA A 101 -20.379 7.314 -13.211 1.00 1.00 N ATOM 464 CA ALA A 101 -21.486 6.653 -12.513 1.00 1.00 C ATOM 465 C ALA A 101 -21.475 5.108 -12.594 1.00 1.00 C ATOM 466 O ALA A 101 -22.034 4.451 -11.714 1.00 1.00 O ATOM 467 CB ALA A 101 -22.803 7.231 -13.043 1.00 1.00 C ATOM 0 H ALA A 101 -20.685 7.975 -13.925 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.368 6.861 -11.449 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.641 6.752 -12.536 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.831 8.304 -12.855 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.875 7.048 -14.115 1.00 1.00 H new ATOM 473 N ALA A 102 -20.829 4.524 -13.609 1.00 1.00 N ATOM 474 CA ALA A 102 -20.686 3.075 -13.773 1.00 1.00 C ATOM 475 C ALA A 102 -19.760 2.404 -12.730 1.00 1.00 C ATOM 476 O ALA A 102 -19.862 1.193 -12.509 1.00 1.00 O ATOM 477 CB ALA A 102 -20.178 2.810 -15.194 1.00 1.00 C ATOM 0 H ALA A 102 -20.382 5.058 -14.355 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.665 2.625 -13.606 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.062 1.737 -15.345 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -20.895 3.202 -15.916 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.216 3.302 -15.334 1.00 1.00 H new ATOM 483 N PHE A 103 -18.864 3.170 -12.091 1.00 1.00 N ATOM 484 CA PHE A 103 -17.818 2.665 -11.178 1.00 1.00 C ATOM 485 C PHE A 103 -17.613 3.519 -9.908 1.00 1.00 C ATOM 486 O PHE A 103 -16.875 3.116 -9.010 1.00 1.00 O ATOM 487 CB PHE A 103 -16.487 2.423 -11.935 1.00 1.00 C ATOM 488 CG PHE A 103 -16.414 2.908 -13.371 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.494 4.282 -13.649 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.319 1.989 -14.433 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.511 4.731 -14.978 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.313 2.439 -15.763 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.419 3.812 -16.037 1.00 1.00 C ATOM 0 H PHE A 103 -18.843 4.184 -12.195 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.185 1.707 -10.810 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.686 2.904 -11.374 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.283 1.352 -11.928 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.543 4.994 -12.839 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.250 0.932 -14.224 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.595 5.787 -15.188 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.227 1.731 -16.574 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.430 4.161 -17.059 1.00 1.00 H new ATOM 503 N LEU A 104 -18.252 4.687 -9.797 1.00 1.00 N ATOM 504 CA LEU A 104 -18.315 5.480 -8.561 1.00 1.00 C ATOM 505 C LEU A 104 -18.916 4.636 -7.423 1.00 1.00 C ATOM 506 O LEU A 104 -19.994 4.057 -7.590 1.00 1.00 O ATOM 507 CB LEU A 104 -19.168 6.740 -8.809 1.00 1.00 C ATOM 508 CG LEU A 104 -18.342 8.011 -9.033 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.238 9.148 -9.518 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.643 8.481 -7.750 1.00 1.00 C ATOM 0 H LEU A 104 -18.750 5.118 -10.576 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.309 5.782 -8.268 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.803 6.572 -9.679 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.830 6.893 -7.956 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.588 7.762 -9.780 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.637 10.044 -9.673 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.712 8.862 -10.457 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.006 9.350 -8.771 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.070 9.385 -7.958 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.390 8.693 -6.985 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.972 7.699 -7.394 1.00 1.00 H new ATOM 522 N ILE A 105 -18.249 4.583 -6.269 1.00 1.00 N ATOM 523 CA ILE A 105 -18.762 3.883 -5.083 1.00 1.00 C ATOM 524 C ILE A 105 -19.939 4.685 -4.503 1.00 1.00 C ATOM 525 O ILE A 105 -19.831 5.892 -4.277 1.00 1.00 O ATOM 526 CB ILE A 105 -17.636 3.638 -4.052 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.562 2.704 -4.659 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.210 3.024 -2.758 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.282 2.668 -3.823 1.00 1.00 C ATOM 0 H ILE A 105 -17.339 5.022 -6.127 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.129 2.895 -5.362 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.176 4.594 -3.802 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.967 1.695 -4.743 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.324 3.037 -5.669 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.403 2.859 -2.044 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.943 3.706 -2.326 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.691 2.073 -2.989 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.560 1.999 -4.291 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.860 3.671 -3.761 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.512 2.309 -2.820 1.00 1.00 H new ATOM 541 N GLN A 106 -21.069 4.004 -4.293 1.00 1.00 N ATOM 542 CA GLN A 106 -22.368 4.593 -3.934 1.00 1.00 C ATOM 543 C GLN A 106 -23.055 3.755 -2.830 1.00 1.00 C ATOM 544 O GLN A 106 -22.839 2.539 -2.769 1.00 1.00 O ATOM 545 CB GLN A 106 -23.240 4.651 -5.208 1.00 1.00 C ATOM 546 CG GLN A 106 -22.772 5.707 -6.229 1.00 1.00 C ATOM 547 CD GLN A 106 -23.348 5.459 -7.625 1.00 1.00 C ATOM 548 OE1 GLN A 106 -24.454 5.863 -7.958 1.00 1.00 O ATOM 549 NE2 GLN A 106 -22.613 4.793 -8.495 1.00 1.00 N ATOM 0 H GLN A 106 -21.109 2.988 -4.371 1.00 1.00 H new ATOM 0 HA GLN A 106 -22.229 5.599 -3.539 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.238 3.671 -5.685 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -24.270 4.864 -4.924 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -23.070 6.698 -5.886 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -21.683 5.702 -6.281 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -21.690 4.452 -8.227 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -22.968 4.619 -9.435 1.00 1.00 H new ATOM 558 N PRO A 107 -23.896 4.367 -1.966 1.00 1.00 N ATOM 559 CA PRO A 107 -24.512 3.679 -0.822 1.00 1.00 C ATOM 560 C PRO A 107 -25.705 2.771 -1.182 1.00 1.00 C ATOM 561 O PRO A 107 -26.174 2.013 -0.332 1.00 1.00 O ATOM 562 CB PRO A 107 -24.944 4.807 0.123 1.00 1.00 C ATOM 563 CG PRO A 107 -25.261 5.960 -0.829 1.00 1.00 C ATOM 564 CD PRO A 107 -24.207 5.793 -1.921 1.00 1.00 C ATOM 0 HA PRO A 107 -23.796 2.988 -0.377 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -25.814 4.524 0.716 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -24.152 5.070 0.824 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -26.273 5.889 -1.228 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -25.181 6.928 -0.334 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -24.584 6.141 -2.883 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -23.316 6.380 -1.696 1.00 1.00 H new ATOM 572 N ASP A 108 -26.200 2.847 -2.424 1.00 1.00 N ATOM 573 CA ASP A 108 -27.436 2.205 -2.923 1.00 1.00 C ATOM 574 C ASP A 108 -28.674 2.363 -1.997 1.00 1.00 C ATOM 575 O ASP A 108 -29.565 1.510 -1.955 1.00 1.00 O ATOM 576 CB ASP A 108 -27.122 0.744 -3.302 1.00 1.00 C ATOM 577 CG ASP A 108 -28.212 0.088 -4.170 1.00 1.00 C ATOM 578 OD1 ASP A 108 -28.670 0.716 -5.157 1.00 1.00 O ATOM 579 OD2 ASP A 108 -28.578 -1.084 -3.904 1.00 1.00 O ATOM 0 H ASP A 108 -25.729 3.385 -3.151 1.00 1.00 H new ATOM 0 HA ASP A 108 -27.752 2.741 -3.818 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -26.173 0.712 -3.838 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -26.994 0.160 -2.391 1.00 1.00 H new ATOM 584 N LEU A 109 -28.725 3.471 -1.246 1.00 1.00 N ATOM 585 CA LEU A 109 -29.752 3.818 -0.252 1.00 1.00 C ATOM 586 C LEU A 109 -30.083 5.330 -0.289 1.00 1.00 C ATOM 587 O LEU A 109 -29.276 6.117 -0.798 1.00 1.00 O ATOM 588 CB LEU A 109 -29.234 3.427 1.152 1.00 1.00 C ATOM 589 CG LEU A 109 -29.215 1.916 1.459 1.00 1.00 C ATOM 590 CD1 LEU A 109 -28.539 1.682 2.812 1.00 1.00 C ATOM 591 CD2 LEU A 109 -30.624 1.319 1.533 1.00 1.00 C ATOM 0 H LEU A 109 -28.008 4.193 -1.320 1.00 1.00 H new ATOM 0 HA LEU A 109 -30.667 3.273 -0.484 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -28.222 3.816 1.267 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -29.853 3.923 1.899 1.00 1.00 H new ATOM 0 HG LEU A 109 -28.672 1.432 0.647 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -28.524 0.614 3.032 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -27.517 2.060 2.778 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -29.094 2.205 3.591 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -30.557 0.253 1.751 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -31.189 1.816 2.322 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -31.131 1.462 0.579 1.00 1.00 H new ATOM 603 N PRO A 110 -31.239 5.762 0.264 1.00 1.00 N ATOM 604 CA PRO A 110 -31.564 7.176 0.481 1.00 1.00 C ATOM 605 C PRO A 110 -30.489 7.963 1.247 1.00 1.00 C ATOM 606 O PRO A 110 -29.716 7.408 2.031 1.00 1.00 O ATOM 607 CB PRO A 110 -32.891 7.186 1.243 1.00 1.00 C ATOM 608 CG PRO A 110 -33.536 5.857 0.866 1.00 1.00 C ATOM 609 CD PRO A 110 -32.337 4.924 0.727 1.00 1.00 C ATOM 0 HA PRO A 110 -31.625 7.682 -0.483 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -32.734 7.264 2.319 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -33.514 8.031 0.950 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -34.229 5.512 1.633 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -34.100 5.931 -0.064 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -32.095 4.452 1.679 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -32.544 4.123 0.018 1.00 1.00 H new ATOM 617 N ALA A 111 -30.503 9.291 1.080 1.00 1.00 N ATOM 618 CA ALA A 111 -29.580 10.250 1.709 1.00 1.00 C ATOM 619 C ALA A 111 -29.841 10.514 3.218 1.00 1.00 C ATOM 620 O ALA A 111 -29.662 11.627 3.716 1.00 1.00 O ATOM 621 CB ALA A 111 -29.586 11.533 0.863 1.00 1.00 C ATOM 0 H ALA A 111 -31.187 9.749 0.477 1.00 1.00 H new ATOM 0 HA ALA A 111 -28.583 9.809 1.717 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -28.909 12.264 1.306 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -29.258 11.302 -0.150 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -30.595 11.944 0.833 1.00 1.00 H new ATOM 627 N ILE A 112 -30.264 9.470 3.930 1.00 1.00 N ATOM 628 CA ILE A 112 -30.624 9.416 5.357 1.00 1.00 C ATOM 629 C ILE A 112 -29.975 8.146 5.934 1.00 1.00 C ATOM 630 O ILE A 112 -30.606 7.094 6.076 1.00 1.00 O ATOM 631 CB ILE A 112 -32.164 9.464 5.555 1.00 1.00 C ATOM 632 CG1 ILE A 112 -32.864 10.679 4.903 1.00 1.00 C ATOM 633 CG2 ILE A 112 -32.544 9.427 7.044 1.00 1.00 C ATOM 634 CD1 ILE A 112 -32.525 12.055 5.498 1.00 1.00 C ATOM 0 H ILE A 112 -30.375 8.557 3.489 1.00 1.00 H new ATOM 0 HA ILE A 112 -30.250 10.288 5.894 1.00 1.00 H new ATOM 0 HB ILE A 112 -32.520 8.571 5.042 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -32.611 10.692 3.843 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -33.942 10.532 4.972 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -33.629 9.462 7.144 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -32.168 8.508 7.493 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -32.105 10.285 7.553 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -33.074 12.829 4.961 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -32.806 12.075 6.551 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -31.455 12.238 5.404 1.00 1.00 H new ATOM 646 N LEU A 113 -28.659 8.235 6.168 1.00 1.00 N ATOM 647 CA LEU A 113 -27.788 7.096 6.509 1.00 1.00 C ATOM 648 C LEU A 113 -26.752 7.404 7.620 1.00 1.00 C ATOM 649 O LEU A 113 -25.926 6.552 7.958 1.00 1.00 O ATOM 650 CB LEU A 113 -27.142 6.624 5.185 1.00 1.00 C ATOM 651 CG LEU A 113 -26.497 5.221 5.175 1.00 1.00 C ATOM 652 CD1 LEU A 113 -27.476 4.116 5.580 1.00 1.00 C ATOM 653 CD2 LEU A 113 -25.997 4.905 3.765 1.00 1.00 C ATOM 0 H LEU A 113 -28.156 9.121 6.125 1.00 1.00 H new ATOM 0 HA LEU A 113 -28.382 6.297 6.953 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -27.906 6.650 4.408 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -26.378 7.349 4.905 1.00 1.00 H new ATOM 0 HG LEU A 113 -25.684 5.243 5.900 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -26.967 3.152 5.555 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -27.843 4.307 6.589 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -28.316 4.101 4.885 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -25.541 3.915 3.754 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -26.835 4.926 3.068 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -25.258 5.648 3.466 1.00 1.00 H new ATOM 665 N GLU A 114 -26.806 8.606 8.214 1.00 1.00 N ATOM 666 CA GLU A 114 -25.890 9.115 9.256 1.00 1.00 C ATOM 667 C GLU A 114 -26.623 9.924 10.344 1.00 1.00 C ATOM 668 O GLU A 114 -26.363 9.678 11.545 1.00 1.00 O ATOM 669 CB GLU A 114 -24.770 9.969 8.644 1.00 1.00 C ATOM 670 CG GLU A 114 -23.850 9.223 7.666 1.00 1.00 C ATOM 671 CD GLU A 114 -22.662 10.111 7.229 1.00 1.00 C ATOM 672 OE1 GLU A 114 -22.787 10.871 6.233 1.00 1.00 O ATOM 673 OE2 GLU A 114 -21.581 10.054 7.865 1.00 1.00 O ATOM 0 H GLU A 114 -27.525 9.287 7.971 1.00 1.00 H new ATOM 0 HA GLU A 114 -25.453 8.236 9.730 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -25.220 10.814 8.124 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -24.163 10.378 9.451 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -23.475 8.314 8.137 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -24.420 8.916 6.789 1.00 1.00 H new TER 680 GLU A 114