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 Set 1.1: A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 77 TYR OH : rot 180:sc= 0 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= -0.0105 USER MOD Single : A 82 THR OG1 : rot -93:sc= 1.32 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= 0.819 K(o=0.82,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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -7.811 3.768 10.567 1.00 1.00 N ATOM 2 CA MET A 71 -7.867 4.235 9.147 1.00 1.00 C ATOM 3 C MET A 71 -8.656 5.549 9.039 1.00 1.00 C ATOM 4 O MET A 71 -9.651 5.726 9.743 1.00 1.00 O ATOM 5 CB MET A 71 -8.478 3.178 8.191 1.00 1.00 C ATOM 6 CG MET A 71 -7.597 1.938 7.981 1.00 1.00 C ATOM 7 SD MET A 71 -5.945 2.276 7.303 1.00 1.00 S ATOM 8 CE MET A 71 -5.312 0.580 7.180 1.00 1.00 C ATOM 0 HA MET A 71 -6.835 4.399 8.836 1.00 1.00 H new ATOM 0 HB2 MET A 71 -9.443 2.862 8.586 1.00 1.00 H new ATOM 0 HB3 MET A 71 -8.667 3.644 7.224 1.00 1.00 H new ATOM 0 HG2 MET A 71 -7.483 1.425 8.936 1.00 1.00 H new ATOM 0 HG3 MET A 71 -8.115 1.252 7.311 1.00 1.00 H new ATOM 0 HE1 MET A 71 -4.299 0.598 6.778 1.00 1.00 H new ATOM 0 HE2 MET A 71 -5.302 0.123 8.169 1.00 1.00 H new ATOM 0 HE3 MET A 71 -5.954 -0.001 6.518 1.00 1.00 H new ATOM 20 N SER A 72 -8.226 6.459 8.149 1.00 1.00 N ATOM 21 CA SER A 72 -8.736 7.849 8.070 1.00 1.00 C ATOM 22 C SER A 72 -9.084 8.316 6.641 1.00 1.00 C ATOM 23 O SER A 72 -9.304 9.508 6.414 1.00 1.00 O ATOM 24 CB SER A 72 -7.716 8.808 8.717 1.00 1.00 C ATOM 25 OG SER A 72 -7.387 8.397 10.042 1.00 1.00 O ATOM 0 H SER A 72 -7.507 6.254 7.455 1.00 1.00 H new ATOM 0 HA SER A 72 -9.678 7.865 8.618 1.00 1.00 H new ATOM 0 HB2 SER A 72 -6.811 8.844 8.110 1.00 1.00 H new ATOM 0 HB3 SER A 72 -8.126 9.818 8.738 1.00 1.00 H new ATOM 0 HG SER A 72 -6.738 9.022 10.427 1.00 1.00 H new ATOM 31 N THR A 73 -9.126 7.401 5.664 1.00 1.00 N ATOM 32 CA THR A 73 -9.502 7.670 4.261 1.00 1.00 C ATOM 33 C THR A 73 -10.252 6.486 3.625 1.00 1.00 C ATOM 34 O THR A 73 -10.207 5.366 4.144 1.00 1.00 O ATOM 35 CB THR A 73 -8.279 8.107 3.448 1.00 1.00 C ATOM 36 OG1 THR A 73 -8.661 8.499 2.146 1.00 1.00 O ATOM 37 CG2 THR A 73 -7.173 7.052 3.337 1.00 1.00 C ATOM 0 H THR A 73 -8.893 6.422 5.828 1.00 1.00 H new ATOM 0 HA THR A 73 -10.207 8.501 4.254 1.00 1.00 H new ATOM 0 HB THR A 73 -7.861 8.945 4.006 1.00 1.00 H new ATOM 0 HG1 THR A 73 -7.868 8.776 1.642 1.00 1.00 H new ATOM 0 HG21 THR A 73 -6.349 7.450 2.745 1.00 1.00 H new ATOM 0 HG22 THR A 73 -6.813 6.796 4.333 1.00 1.00 H new ATOM 0 HG23 THR A 73 -7.569 6.159 2.854 1.00 1.00 H new ATOM 45 N VAL A 74 -10.953 6.725 2.510 1.00 1.00 N ATOM 46 CA VAL A 74 -11.790 5.749 1.779 1.00 1.00 C ATOM 47 C VAL A 74 -11.662 5.915 0.251 1.00 1.00 C ATOM 48 O VAL A 74 -11.367 7.021 -0.220 1.00 1.00 O ATOM 49 CB VAL A 74 -13.282 5.858 2.189 1.00 1.00 C ATOM 50 CG1 VAL A 74 -13.510 5.381 3.627 1.00 1.00 C ATOM 51 CG2 VAL A 74 -13.861 7.273 2.047 1.00 1.00 C ATOM 0 H VAL A 74 -10.956 7.644 2.068 1.00 1.00 H new ATOM 0 HA VAL A 74 -11.421 4.761 2.053 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.807 5.208 1.489 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -14.567 5.473 3.877 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -13.205 4.339 3.717 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -12.921 5.992 4.311 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -14.907 7.270 2.352 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -13.300 7.961 2.680 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.787 7.594 1.008 1.00 1.00 H new ATOM 61 N PRO A 75 -11.906 4.857 -0.552 1.00 1.00 N ATOM 62 CA PRO A 75 -11.982 4.972 -2.009 1.00 1.00 C ATOM 63 C PRO A 75 -13.214 5.771 -2.468 1.00 1.00 C ATOM 64 O PRO A 75 -14.208 5.915 -1.750 1.00 1.00 O ATOM 65 CB PRO A 75 -11.996 3.530 -2.532 1.00 1.00 C ATOM 66 CG PRO A 75 -12.650 2.753 -1.389 1.00 1.00 C ATOM 67 CD PRO A 75 -12.142 3.475 -0.143 1.00 1.00 C ATOM 0 HA PRO A 75 -11.135 5.530 -2.407 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.566 3.442 -3.457 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.990 3.168 -2.742 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.738 2.779 -1.455 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -12.355 1.704 -1.395 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.874 3.425 0.663 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -11.226 3.016 0.229 1.00 1.00 H new ATOM 75 N LYS A 76 -13.149 6.231 -3.722 1.00 1.00 N ATOM 76 CA LYS A 76 -14.244 6.895 -4.454 1.00 1.00 C ATOM 77 C LYS A 76 -14.781 6.047 -5.609 1.00 1.00 C ATOM 78 O LYS A 76 -15.946 6.187 -5.963 1.00 1.00 O ATOM 79 CB LYS A 76 -13.806 8.277 -4.955 1.00 1.00 C ATOM 80 CG LYS A 76 -13.665 9.322 -3.838 1.00 1.00 C ATOM 81 CD LYS A 76 -13.292 10.716 -4.384 1.00 1.00 C ATOM 82 CE LYS A 76 -14.380 11.325 -5.287 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.039 12.711 -5.718 1.00 1.00 N ATOM 0 H LYS A 76 -12.300 6.150 -4.281 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.063 7.020 -3.746 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -12.852 8.180 -5.473 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.531 8.635 -5.686 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.603 9.389 -3.286 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.902 8.995 -3.132 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.105 11.389 -3.547 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.362 10.642 -4.947 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.515 10.695 -6.166 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -15.330 11.335 -4.753 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -14.798 13.083 -6.324 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -13.935 13.319 -4.881 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -13.146 12.699 -6.250 1.00 1.00 H new ATOM 97 N TYR A 77 -13.972 5.139 -6.162 1.00 1.00 N ATOM 98 CA TYR A 77 -14.307 4.385 -7.372 1.00 1.00 C ATOM 99 C TYR A 77 -13.799 2.937 -7.284 1.00 1.00 C ATOM 100 O TYR A 77 -12.712 2.698 -6.752 1.00 1.00 O ATOM 101 CB TYR A 77 -13.686 5.085 -8.596 1.00 1.00 C ATOM 102 CG TYR A 77 -13.830 6.599 -8.649 1.00 1.00 C ATOM 103 CD1 TYR A 77 -12.848 7.409 -8.050 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.918 7.200 -9.310 1.00 1.00 C ATOM 105 CE1 TYR A 77 -12.946 8.811 -8.110 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.001 8.606 -9.400 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.022 9.417 -8.788 1.00 1.00 C ATOM 108 OH TYR A 77 -14.103 10.774 -8.837 1.00 1.00 O ATOM 0 H TYR A 77 -13.057 4.905 -5.778 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.392 4.354 -7.472 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.624 4.841 -8.628 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.137 4.666 -9.496 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.013 6.951 -7.540 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.690 6.585 -9.749 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.195 9.424 -7.635 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.817 9.063 -9.940 1.00 1.00 H new ATOM 0 HH TYR A 77 -14.901 11.036 -9.342 1.00 1.00 H new ATOM 118 N ARG A 78 -14.552 1.985 -7.852 1.00 1.00 N ATOM 119 CA ARG A 78 -14.209 0.558 -7.977 1.00 1.00 C ATOM 120 C ARG A 78 -14.715 0.006 -9.314 1.00 1.00 C ATOM 121 O ARG A 78 -15.921 -0.073 -9.525 1.00 1.00 O ATOM 122 CB ARG A 78 -14.806 -0.223 -6.790 1.00 1.00 C ATOM 123 CG ARG A 78 -14.436 -1.718 -6.828 1.00 1.00 C ATOM 124 CD ARG A 78 -14.964 -2.471 -5.601 1.00 1.00 C ATOM 125 NE ARG A 78 -16.447 -2.527 -5.587 1.00 1.00 N ATOM 126 CZ ARG A 78 -17.227 -3.437 -6.147 1.00 1.00 C ATOM 127 NH1 ARG A 78 -16.751 -4.461 -6.796 1.00 1.00 N ATOM 128 NH2 ARG A 78 -18.522 -3.334 -6.065 1.00 1.00 N ATOM 0 H ARG A 78 -15.463 2.198 -8.258 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.125 0.442 -7.957 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.452 0.213 -5.856 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.891 -0.119 -6.799 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.842 -2.169 -7.733 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -13.352 -1.822 -6.879 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.562 -3.484 -5.595 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.610 -1.982 -4.694 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.921 -1.775 -5.086 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.742 -4.583 -6.887 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -17.387 -5.141 -7.213 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.941 -2.548 -5.567 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -19.118 -4.039 -6.499 1.00 1.00 H new ATOM 142 N ASP A 79 -13.799 -0.361 -10.206 1.00 1.00 N ATOM 143 CA ASP A 79 -14.071 -0.922 -11.535 1.00 1.00 C ATOM 144 C ASP A 79 -14.775 -2.297 -11.464 1.00 1.00 C ATOM 145 O ASP A 79 -14.115 -3.279 -11.106 1.00 1.00 O ATOM 146 CB ASP A 79 -12.743 -1.082 -12.282 1.00 1.00 C ATOM 147 CG ASP A 79 -12.959 -1.680 -13.686 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.982 -1.364 -14.337 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.115 -2.502 -14.114 1.00 1.00 O ATOM 0 H ASP A 79 -12.800 -0.273 -10.018 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.740 -0.236 -12.055 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.253 -0.112 -12.369 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -12.076 -1.726 -11.709 1.00 1.00 H new ATOM 154 N PRO A 80 -16.071 -2.435 -11.815 1.00 1.00 N ATOM 155 CA PRO A 80 -16.772 -3.725 -11.774 1.00 1.00 C ATOM 156 C PRO A 80 -16.124 -4.829 -12.628 1.00 1.00 C ATOM 157 O PRO A 80 -16.271 -6.015 -12.327 1.00 1.00 O ATOM 158 CB PRO A 80 -18.199 -3.445 -12.260 1.00 1.00 C ATOM 159 CG PRO A 80 -18.382 -1.945 -12.043 1.00 1.00 C ATOM 160 CD PRO A 80 -16.977 -1.402 -12.291 1.00 1.00 C ATOM 0 HA PRO A 80 -16.735 -4.114 -10.756 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.322 -3.713 -13.309 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.932 -4.021 -11.696 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -19.109 -1.521 -12.735 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.732 -1.720 -11.035 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.817 -1.197 -13.349 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.819 -0.465 -11.757 1.00 1.00 H new ATOM 168 N ALA A 81 -15.406 -4.450 -13.693 1.00 1.00 N ATOM 169 CA ALA A 81 -14.792 -5.370 -14.645 1.00 1.00 C ATOM 170 C ALA A 81 -13.506 -6.060 -14.130 1.00 1.00 C ATOM 171 O ALA A 81 -13.124 -7.102 -14.675 1.00 1.00 O ATOM 172 CB ALA A 81 -14.527 -4.589 -15.936 1.00 1.00 C ATOM 0 H ALA A 81 -15.235 -3.470 -13.917 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.485 -6.195 -14.814 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -14.067 -5.248 -16.672 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.469 -4.207 -16.330 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.857 -3.756 -15.726 1.00 1.00 H new ATOM 178 N THR A 82 -12.846 -5.522 -13.094 1.00 1.00 N ATOM 179 CA THR A 82 -11.547 -6.027 -12.586 1.00 1.00 C ATOM 180 C THR A 82 -11.383 -6.015 -11.061 1.00 1.00 C ATOM 181 O THR A 82 -10.555 -6.760 -10.532 1.00 1.00 O ATOM 182 CB THR A 82 -10.362 -5.250 -13.153 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.397 -3.904 -12.754 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.275 -5.357 -14.670 1.00 1.00 C ATOM 0 H THR A 82 -13.196 -4.716 -12.575 1.00 1.00 H new ATOM 0 HA THR A 82 -11.556 -7.063 -12.925 1.00 1.00 H new ATOM 0 HB THR A 82 -9.463 -5.708 -12.742 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.864 -3.374 -13.433 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.416 -4.788 -15.026 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.161 -6.403 -14.955 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.186 -4.957 -15.116 1.00 1.00 H new ATOM 192 N GLY A 83 -12.131 -5.171 -10.343 1.00 1.00 N ATOM 193 CA GLY A 83 -11.957 -4.932 -8.905 1.00 1.00 C ATOM 194 C GLY A 83 -10.915 -3.856 -8.555 1.00 1.00 C ATOM 195 O GLY A 83 -10.697 -3.598 -7.368 1.00 1.00 O ATOM 0 H GLY A 83 -12.889 -4.624 -10.752 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.917 -4.641 -8.480 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.668 -5.868 -8.427 1.00 1.00 H new ATOM 199 N LYS A 84 -10.273 -3.220 -9.551 1.00 1.00 N ATOM 200 CA LYS A 84 -9.377 -2.060 -9.360 1.00 1.00 C ATOM 201 C LYS A 84 -10.110 -0.888 -8.695 1.00 1.00 C ATOM 202 O LYS A 84 -11.302 -0.696 -8.918 1.00 1.00 O ATOM 203 CB LYS A 84 -8.786 -1.630 -10.714 1.00 1.00 C ATOM 204 CG LYS A 84 -7.734 -2.648 -11.181 1.00 1.00 C ATOM 205 CD LYS A 84 -7.164 -2.273 -12.557 1.00 1.00 C ATOM 206 CE LYS A 84 -6.157 -3.334 -13.018 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.564 -3.006 -14.347 1.00 1.00 N ATOM 0 H LYS A 84 -10.362 -3.500 -10.528 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.568 -2.359 -8.694 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.580 -1.550 -11.457 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.333 -0.643 -10.624 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.925 -2.698 -10.452 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.182 -3.640 -11.229 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.972 -2.188 -13.283 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.679 -1.298 -12.505 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.361 -3.423 -12.279 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.652 -4.304 -13.072 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.890 -3.749 -14.619 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.320 -2.946 -15.059 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.069 -2.093 -14.290 1.00 1.00 H new ATOM 221 N THR A 85 -9.390 -0.084 -7.914 1.00 1.00 N ATOM 222 CA THR A 85 -9.956 1.023 -7.110 1.00 1.00 C ATOM 223 C THR A 85 -9.161 2.325 -7.232 1.00 1.00 C ATOM 224 O THR A 85 -7.976 2.321 -7.574 1.00 1.00 O ATOM 225 CB THR A 85 -10.050 0.651 -5.615 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.816 0.147 -5.141 1.00 1.00 O ATOM 227 CG2 THR A 85 -11.127 -0.401 -5.346 1.00 1.00 C ATOM 0 H THR A 85 -8.379 -0.177 -7.813 1.00 1.00 H new ATOM 0 HA THR A 85 -10.953 1.186 -7.520 1.00 1.00 H new ATOM 0 HB THR A 85 -10.312 1.570 -5.091 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.899 -0.080 -4.191 1.00 1.00 H new ATOM 0 HG21 THR A 85 -11.154 -0.629 -4.281 1.00 1.00 H new ATOM 0 HG22 THR A 85 -12.097 -0.017 -5.660 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.898 -1.308 -5.906 1.00 1.00 H new ATOM 235 N TRP A 86 -9.823 3.451 -6.932 1.00 1.00 N ATOM 236 CA TRP A 86 -9.221 4.792 -6.908 1.00 1.00 C ATOM 237 C TRP A 86 -9.959 5.726 -5.932 1.00 1.00 C ATOM 238 O TRP A 86 -11.092 5.446 -5.534 1.00 1.00 O ATOM 239 CB TRP A 86 -9.191 5.340 -8.345 1.00 1.00 C ATOM 240 CG TRP A 86 -8.502 6.658 -8.526 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.228 6.936 -8.160 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.022 7.890 -9.111 1.00 1.00 C ATOM 243 NE1 TRP A 86 -6.949 8.260 -8.435 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.025 8.904 -9.004 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.236 8.253 -9.728 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.251 10.228 -9.404 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.489 9.583 -10.109 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.513 10.575 -9.920 1.00 1.00 C ATOM 0 H TRP A 86 -10.815 3.455 -6.694 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.198 4.732 -6.536 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.702 4.605 -8.984 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.218 5.436 -8.698 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.537 6.231 -7.721 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.053 8.707 -8.240 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -10.985 7.497 -9.911 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.470 10.969 -9.318 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.440 9.843 -10.550 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.731 11.603 -10.170 1.00 1.00 H new ATOM 259 N SER A 87 -9.339 6.845 -5.540 1.00 1.00 N ATOM 260 CA SER A 87 -9.812 7.724 -4.451 1.00 1.00 C ATOM 261 C SER A 87 -9.646 9.237 -4.686 1.00 1.00 C ATOM 262 O SER A 87 -10.006 10.034 -3.818 1.00 1.00 O ATOM 263 CB SER A 87 -9.032 7.349 -3.183 1.00 1.00 C ATOM 264 OG SER A 87 -7.648 7.606 -3.388 1.00 1.00 O ATOM 0 H SER A 87 -8.478 7.176 -5.975 1.00 1.00 H new ATOM 0 HA SER A 87 -10.887 7.560 -4.378 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.398 7.925 -2.333 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.187 6.297 -2.945 1.00 1.00 H new ATOM 0 HG SER A 87 -7.148 7.369 -2.579 1.00 1.00 H new ATOM 270 N GLY A 88 -9.107 9.651 -5.841 1.00 1.00 N ATOM 271 CA GLY A 88 -8.854 11.062 -6.184 1.00 1.00 C ATOM 272 C GLY A 88 -7.369 11.465 -6.176 1.00 1.00 C ATOM 273 O GLY A 88 -7.007 12.478 -6.781 1.00 1.00 O ATOM 0 H GLY A 88 -8.828 9.004 -6.579 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -9.266 11.262 -7.173 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -9.393 11.696 -5.480 1.00 1.00 H new ATOM 277 N ARG A 89 -6.502 10.686 -5.509 1.00 1.00 N ATOM 278 CA ARG A 89 -5.040 10.903 -5.458 1.00 1.00 C ATOM 279 C ARG A 89 -4.383 10.614 -6.819 1.00 1.00 C ATOM 280 O ARG A 89 -4.658 9.580 -7.431 1.00 1.00 O ATOM 281 CB ARG A 89 -4.453 10.020 -4.340 1.00 1.00 C ATOM 282 CG ARG A 89 -2.948 10.264 -4.118 1.00 1.00 C ATOM 283 CD ARG A 89 -2.390 9.438 -2.952 1.00 1.00 C ATOM 284 NE ARG A 89 -2.876 9.920 -1.643 1.00 1.00 N ATOM 285 CZ ARG A 89 -2.596 9.401 -0.460 1.00 1.00 C ATOM 286 NH1 ARG A 89 -1.839 8.345 -0.330 1.00 1.00 N ATOM 287 NH2 ARG A 89 -3.068 9.939 0.628 1.00 1.00 N ATOM 0 H ARG A 89 -6.801 9.869 -4.977 1.00 1.00 H new ATOM 0 HA ARG A 89 -4.832 11.949 -5.235 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -4.989 10.213 -3.411 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -4.614 8.971 -4.589 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -2.404 10.016 -5.029 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -2.779 11.323 -3.924 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -2.674 8.393 -3.081 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -1.301 9.477 -2.970 1.00 1.00 H new ATOM 0 HE ARG A 89 -3.489 10.735 -1.653 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -1.444 7.896 -1.156 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -1.642 7.970 0.598 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -3.659 10.768 0.572 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -2.846 9.531 1.536 1.00 1.00 H new ATOM 301 N GLY A 90 -3.481 11.490 -7.265 1.00 1.00 N ATOM 302 CA GLY A 90 -2.780 11.357 -8.556 1.00 1.00 C ATOM 303 C GLY A 90 -3.694 11.477 -9.788 1.00 1.00 C ATOM 304 O GLY A 90 -4.837 11.938 -9.700 1.00 1.00 O ATOM 0 H GLY A 90 -3.210 12.321 -6.740 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -2.006 12.122 -8.616 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -2.276 10.391 -8.585 1.00 1.00 H new ATOM 308 N ARG A 91 -3.174 11.078 -10.961 1.00 1.00 N ATOM 309 CA ARG A 91 -3.921 11.064 -12.237 1.00 1.00 C ATOM 310 C ARG A 91 -5.096 10.072 -12.214 1.00 1.00 C ATOM 311 O ARG A 91 -5.015 9.009 -11.593 1.00 1.00 O ATOM 312 CB ARG A 91 -2.987 10.757 -13.415 1.00 1.00 C ATOM 313 CG ARG A 91 -1.854 11.781 -13.582 1.00 1.00 C ATOM 314 CD ARG A 91 -1.012 11.469 -14.822 1.00 1.00 C ATOM 315 NE ARG A 91 0.089 12.442 -14.983 1.00 1.00 N ATOM 316 CZ ARG A 91 0.993 12.462 -15.948 1.00 1.00 C ATOM 317 NH1 ARG A 91 1.008 11.576 -16.903 1.00 1.00 N ATOM 318 NH2 ARG A 91 1.912 13.386 -15.967 1.00 1.00 N ATOM 0 H ARG A 91 -2.212 10.752 -11.054 1.00 1.00 H new ATOM 0 HA ARG A 91 -4.339 12.062 -12.369 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -2.553 9.767 -13.276 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -3.573 10.722 -14.333 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -2.274 12.783 -13.666 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -1.219 11.775 -12.696 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -0.602 10.462 -14.742 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -1.646 11.485 -15.708 1.00 1.00 H new ATOM 0 HE ARG A 91 0.159 13.174 -14.276 1.00 1.00 H new ATOM 0 HH11 ARG A 91 0.307 10.835 -16.923 1.00 1.00 H new ATOM 0 HH12 ARG A 91 1.721 11.623 -17.631 1.00 1.00 H new ATOM 0 HH21 ARG A 91 1.936 14.097 -15.236 1.00 1.00 H new ATOM 0 HH22 ARG A 91 2.608 13.398 -16.713 1.00 1.00 H new ATOM 332 N GLN A 92 -6.165 10.398 -12.944 1.00 1.00 N ATOM 333 CA GLN A 92 -7.339 9.531 -13.129 1.00 1.00 C ATOM 334 C GLN A 92 -6.964 8.206 -13.844 1.00 1.00 C ATOM 335 O GLN A 92 -6.262 8.254 -14.860 1.00 1.00 O ATOM 336 CB GLN A 92 -8.367 10.296 -13.978 1.00 1.00 C ATOM 337 CG GLN A 92 -9.733 9.598 -14.066 1.00 1.00 C ATOM 338 CD GLN A 92 -10.424 9.899 -15.395 1.00 1.00 C ATOM 339 OE1 GLN A 92 -11.096 10.908 -15.570 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.264 9.044 -16.386 1.00 1.00 N ATOM 0 H GLN A 92 -6.244 11.289 -13.434 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.748 9.274 -12.152 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -8.504 11.292 -13.558 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -7.969 10.427 -14.984 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -9.602 8.521 -13.957 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -10.366 9.927 -13.242 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -9.706 8.202 -16.248 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -10.698 9.225 -17.291 1.00 1.00 H new ATOM 349 N PRO A 93 -7.449 7.031 -13.382 1.00 1.00 N ATOM 350 CA PRO A 93 -7.336 5.766 -14.114 1.00 1.00 C ATOM 351 C PRO A 93 -7.961 5.811 -15.518 1.00 1.00 C ATOM 352 O PRO A 93 -8.932 6.536 -15.757 1.00 1.00 O ATOM 353 CB PRO A 93 -8.043 4.715 -13.253 1.00 1.00 C ATOM 354 CG PRO A 93 -8.062 5.312 -11.849 1.00 1.00 C ATOM 355 CD PRO A 93 -8.094 6.819 -12.097 1.00 1.00 C ATOM 0 HA PRO A 93 -6.283 5.537 -14.279 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -9.053 4.521 -13.614 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -7.510 3.764 -13.272 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -8.934 4.980 -11.285 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -7.182 5.019 -11.277 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.119 7.190 -12.110 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.571 7.355 -11.305 1.00 1.00 H new ATOM 363 N ALA A 94 -7.454 4.980 -16.435 1.00 1.00 N ATOM 364 CA ALA A 94 -7.958 4.894 -17.810 1.00 1.00 C ATOM 365 C ALA A 94 -9.376 4.291 -17.898 1.00 1.00 C ATOM 366 O ALA A 94 -10.199 4.764 -18.684 1.00 1.00 O ATOM 367 CB ALA A 94 -6.955 4.074 -18.636 1.00 1.00 C ATOM 0 H ALA A 94 -6.679 4.345 -16.243 1.00 1.00 H new ATOM 0 HA ALA A 94 -8.049 5.904 -18.210 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.308 3.996 -19.664 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.983 4.568 -18.623 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.861 3.076 -18.208 1.00 1.00 H new ATOM 373 N TRP A 95 -9.690 3.283 -17.066 1.00 1.00 N ATOM 374 CA TRP A 95 -11.014 2.632 -17.028 1.00 1.00 C ATOM 375 C TRP A 95 -12.160 3.587 -16.664 1.00 1.00 C ATOM 376 O TRP A 95 -13.279 3.408 -17.147 1.00 1.00 O ATOM 377 CB TRP A 95 -10.998 1.414 -16.089 1.00 1.00 C ATOM 378 CG TRP A 95 -10.351 1.570 -14.746 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.073 1.236 -14.459 1.00 1.00 C ATOM 380 CD2 TRP A 95 -10.949 1.997 -13.481 1.00 1.00 C ATOM 381 NE1 TRP A 95 -8.834 1.427 -13.113 1.00 1.00 N ATOM 382 CE2 TRP A 95 -9.954 1.886 -12.460 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.239 2.418 -13.080 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.209 2.200 -11.120 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.503 2.730 -11.733 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.497 2.627 -10.762 1.00 1.00 C ATOM 0 H TRP A 95 -9.028 2.893 -16.395 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.214 2.296 -18.046 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.030 1.103 -15.928 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.496 0.598 -16.609 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.349 0.875 -15.174 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -7.938 1.250 -12.659 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.027 2.501 -13.813 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.430 2.115 -10.377 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.492 3.053 -11.444 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.714 2.877 -9.734 1.00 1.00 H new ATOM 397 N LEU A 96 -11.877 4.630 -15.873 1.00 1.00 N ATOM 398 CA LEU A 96 -12.875 5.611 -15.426 1.00 1.00 C ATOM 399 C LEU A 96 -13.433 6.510 -16.557 1.00 1.00 C ATOM 400 O LEU A 96 -14.471 7.148 -16.385 1.00 1.00 O ATOM 401 CB LEU A 96 -12.239 6.478 -14.323 1.00 1.00 C ATOM 402 CG LEU A 96 -13.282 7.017 -13.328 1.00 1.00 C ATOM 403 CD1 LEU A 96 -13.606 5.951 -12.288 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.748 8.244 -12.600 1.00 1.00 C ATOM 0 H LEU A 96 -10.938 4.819 -15.521 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.734 5.053 -15.052 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -11.497 5.889 -13.784 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.711 7.314 -14.781 1.00 1.00 H new ATOM 0 HG LEU A 96 -14.176 7.285 -13.891 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -14.345 6.339 -11.587 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -14.007 5.068 -12.785 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -12.699 5.683 -11.747 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -13.501 8.609 -11.902 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -11.844 7.977 -12.052 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -12.516 9.025 -13.324 1.00 1.00 H new ATOM 416 N GLY A 97 -12.741 6.579 -17.702 1.00 1.00 N ATOM 417 CA GLY A 97 -12.986 7.529 -18.798 1.00 1.00 C ATOM 418 C GLY A 97 -14.413 7.598 -19.358 1.00 1.00 C ATOM 419 O GLY A 97 -14.905 8.689 -19.655 1.00 1.00 O ATOM 0 H GLY A 97 -11.963 5.949 -17.899 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.711 8.525 -18.450 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -12.313 7.280 -19.618 1.00 1.00 H new ATOM 423 N ASN A 98 -15.060 6.441 -19.529 1.00 1.00 N ATOM 424 CA ASN A 98 -16.349 6.330 -20.226 1.00 1.00 C ATOM 425 C ASN A 98 -17.495 7.110 -19.541 1.00 1.00 C ATOM 426 O ASN A 98 -18.150 7.936 -20.180 1.00 1.00 O ATOM 427 CB ASN A 98 -16.696 4.837 -20.386 1.00 1.00 C ATOM 428 CG ASN A 98 -17.996 4.630 -21.151 1.00 1.00 C ATOM 429 OD1 ASN A 98 -18.176 5.116 -22.260 1.00 1.00 O ATOM 430 ND2 ASN A 98 -18.948 3.914 -20.593 1.00 1.00 N ATOM 0 H ASN A 98 -14.704 5.549 -19.186 1.00 1.00 H new ATOM 0 HA ASN A 98 -16.242 6.798 -21.205 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.884 4.330 -20.908 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.778 4.377 -19.401 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -19.830 3.767 -21.084 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -18.804 3.506 -19.669 1.00 1.00 H new ATOM 437 N ASP A 99 -17.737 6.843 -18.252 1.00 1.00 N ATOM 438 CA ASP A 99 -18.825 7.432 -17.452 1.00 1.00 C ATOM 439 C ASP A 99 -18.634 7.107 -15.954 1.00 1.00 C ATOM 440 O ASP A 99 -19.000 6.004 -15.540 1.00 1.00 O ATOM 441 CB ASP A 99 -20.188 6.895 -17.941 1.00 1.00 C ATOM 442 CG ASP A 99 -21.367 7.397 -17.085 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.275 8.497 -16.486 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.418 6.710 -17.044 1.00 1.00 O ATOM 0 H ASP A 99 -17.164 6.190 -17.717 1.00 1.00 H new ATOM 0 HA ASP A 99 -18.802 8.515 -17.576 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.342 7.197 -18.977 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -20.171 5.805 -17.926 1.00 1.00 H new ATOM 449 N PRO A 100 -18.042 8.002 -15.129 1.00 1.00 N ATOM 450 CA PRO A 100 -17.739 7.767 -13.709 1.00 1.00 C ATOM 451 C PRO A 100 -18.836 7.089 -12.875 1.00 1.00 C ATOM 452 O PRO A 100 -18.528 6.287 -11.992 1.00 1.00 O ATOM 453 CB PRO A 100 -17.341 9.131 -13.147 1.00 1.00 C ATOM 454 CG PRO A 100 -16.703 9.821 -14.351 1.00 1.00 C ATOM 455 CD PRO A 100 -17.528 9.307 -15.531 1.00 1.00 C ATOM 0 HA PRO A 100 -16.941 7.028 -13.643 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.204 9.683 -12.775 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.641 9.038 -12.317 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.755 10.906 -14.267 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.650 9.560 -14.453 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.343 9.992 -15.764 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -16.915 9.225 -16.428 1.00 1.00 H new ATOM 463 N ALA A 101 -20.116 7.339 -13.169 1.00 1.00 N ATOM 464 CA ALA A 101 -21.249 6.699 -12.496 1.00 1.00 C ATOM 465 C ALA A 101 -21.262 5.154 -12.565 1.00 1.00 C ATOM 466 O ALA A 101 -21.841 4.511 -11.686 1.00 1.00 O ATOM 467 CB ALA A 101 -22.546 7.293 -13.058 1.00 1.00 C ATOM 0 H ALA A 101 -20.397 8.001 -13.892 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.150 6.913 -11.432 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.401 6.828 -12.568 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.563 8.367 -12.875 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.597 7.107 -14.131 1.00 1.00 H new ATOM 473 N ALA A 102 -20.598 4.548 -13.558 1.00 1.00 N ATOM 474 CA ALA A 102 -20.483 3.093 -13.701 1.00 1.00 C ATOM 475 C ALA A 102 -19.611 2.418 -12.613 1.00 1.00 C ATOM 476 O ALA A 102 -19.757 1.218 -12.373 1.00 1.00 O ATOM 477 CB ALA A 102 -19.930 2.797 -15.098 1.00 1.00 C ATOM 0 H ALA A 102 -20.119 5.064 -14.296 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.477 2.666 -13.569 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -19.834 1.719 -15.231 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -20.610 3.196 -15.851 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -18.951 3.264 -15.209 1.00 1.00 H new ATOM 483 N PHE A 103 -18.725 3.175 -11.949 1.00 1.00 N ATOM 484 CA PHE A 103 -17.734 2.666 -10.983 1.00 1.00 C ATOM 485 C PHE A 103 -17.670 3.479 -9.674 1.00 1.00 C ATOM 486 O PHE A 103 -17.035 3.041 -8.717 1.00 1.00 O ATOM 487 CB PHE A 103 -16.332 2.575 -11.633 1.00 1.00 C ATOM 488 CG PHE A 103 -16.235 2.935 -13.102 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.335 4.284 -13.477 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.082 1.942 -14.087 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.307 4.643 -14.831 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.040 2.304 -15.443 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.154 3.655 -15.818 1.00 1.00 C ATOM 0 H PHE A 103 -18.675 4.186 -12.071 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.072 1.668 -10.705 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.657 3.227 -11.078 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -15.965 1.556 -11.508 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.434 5.047 -12.720 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -15.997 0.904 -13.801 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.403 5.680 -15.116 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -15.920 1.543 -16.200 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.124 3.932 -16.861 1.00 1.00 H new ATOM 503 N LEU A 104 -18.295 4.660 -9.618 1.00 1.00 N ATOM 504 CA LEU A 104 -18.421 5.504 -8.424 1.00 1.00 C ATOM 505 C LEU A 104 -19.013 4.756 -7.211 1.00 1.00 C ATOM 506 O LEU A 104 -19.879 3.889 -7.355 1.00 1.00 O ATOM 507 CB LEU A 104 -19.279 6.733 -8.784 1.00 1.00 C ATOM 508 CG LEU A 104 -18.480 8.031 -8.971 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.390 9.133 -9.510 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.848 8.540 -7.669 1.00 1.00 C ATOM 0 H LEU A 104 -18.745 5.071 -10.436 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.421 5.811 -8.118 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.827 6.522 -9.703 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.020 6.886 -7.999 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.680 7.795 -9.673 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.814 10.049 -9.639 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.804 8.826 -10.471 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.202 9.311 -8.805 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.297 9.459 -7.867 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.631 8.737 -6.937 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.166 7.786 -7.277 1.00 1.00 H new ATOM 522 N ILE A 105 -18.594 5.167 -6.011 1.00 1.00 N ATOM 523 CA ILE A 105 -19.021 4.616 -4.719 1.00 1.00 C ATOM 524 C ILE A 105 -19.717 5.731 -3.923 1.00 1.00 C ATOM 525 O ILE A 105 -19.130 6.784 -3.671 1.00 1.00 O ATOM 526 CB ILE A 105 -17.823 4.030 -3.931 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.981 3.022 -4.751 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.367 3.342 -2.662 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.659 2.682 -4.052 1.00 1.00 C ATOM 0 H ILE A 105 -17.919 5.925 -5.907 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.717 3.794 -4.886 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.155 4.855 -3.683 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -17.556 2.109 -4.905 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.774 3.439 -5.737 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.538 2.922 -2.092 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.895 4.073 -2.050 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -19.053 2.544 -2.946 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -15.098 1.972 -4.660 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -15.072 3.591 -3.922 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.866 2.241 -3.077 1.00 1.00 H new ATOM 541 N GLN A 106 -20.969 5.487 -3.526 1.00 1.00 N ATOM 542 CA GLN A 106 -21.804 6.404 -2.731 1.00 1.00 C ATOM 543 C GLN A 106 -22.622 5.626 -1.672 1.00 1.00 C ATOM 544 O GLN A 106 -22.890 4.440 -1.884 1.00 1.00 O ATOM 545 CB GLN A 106 -22.749 7.187 -3.668 1.00 1.00 C ATOM 546 CG GLN A 106 -22.014 8.129 -4.635 1.00 1.00 C ATOM 547 CD GLN A 106 -22.983 8.976 -5.464 1.00 1.00 C ATOM 548 OE1 GLN A 106 -23.837 8.473 -6.183 1.00 1.00 O ATOM 549 NE2 GLN A 106 -22.893 10.289 -5.406 1.00 1.00 N ATOM 0 H GLN A 106 -21.449 4.617 -3.755 1.00 1.00 H new ATOM 0 HA GLN A 106 -21.154 7.104 -2.207 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.344 6.479 -4.245 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -23.445 7.770 -3.064 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -21.353 8.785 -4.069 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -21.384 7.542 -5.303 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -22.188 10.726 -4.813 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -23.528 10.868 -5.954 1.00 1.00 H new ATOM 558 N PRO A 107 -23.072 6.264 -0.564 1.00 1.00 N ATOM 559 CA PRO A 107 -23.831 5.620 0.526 1.00 1.00 C ATOM 560 C PRO A 107 -25.111 4.855 0.147 1.00 1.00 C ATOM 561 O PRO A 107 -25.613 4.058 0.944 1.00 1.00 O ATOM 562 CB PRO A 107 -24.148 6.735 1.528 1.00 1.00 C ATOM 563 CG PRO A 107 -23.001 7.715 1.324 1.00 1.00 C ATOM 564 CD PRO A 107 -22.749 7.636 -0.177 1.00 1.00 C ATOM 0 HA PRO A 107 -23.203 4.822 0.922 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -25.114 7.197 1.325 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -24.182 6.361 2.551 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -23.271 8.724 1.636 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -22.119 7.430 1.897 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -23.371 8.351 -0.716 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -21.712 7.875 -0.412 1.00 1.00 H new ATOM 572 N ASP A 108 -25.630 5.066 -1.064 1.00 1.00 N ATOM 573 CA ASP A 108 -26.729 4.314 -1.671 1.00 1.00 C ATOM 574 C ASP A 108 -26.520 2.780 -1.678 1.00 1.00 C ATOM 575 O ASP A 108 -27.493 2.020 -1.657 1.00 1.00 O ATOM 576 CB ASP A 108 -26.959 4.841 -3.092 1.00 1.00 C ATOM 577 CG ASP A 108 -28.209 4.228 -3.749 1.00 1.00 C ATOM 578 OD1 ASP A 108 -29.343 4.542 -3.309 1.00 1.00 O ATOM 579 OD2 ASP A 108 -28.067 3.459 -4.731 1.00 1.00 O ATOM 0 H ASP A 108 -25.278 5.801 -1.677 1.00 1.00 H new ATOM 0 HA ASP A 108 -27.611 4.474 -1.051 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -27.062 5.926 -3.062 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -26.085 4.621 -3.704 1.00 1.00 H new ATOM 584 N LEU A 109 -25.258 2.329 -1.644 1.00 1.00 N ATOM 585 CA LEU A 109 -24.843 0.942 -1.463 1.00 1.00 C ATOM 586 C LEU A 109 -23.602 0.873 -0.542 1.00 1.00 C ATOM 587 O LEU A 109 -22.596 1.517 -0.855 1.00 1.00 O ATOM 588 CB LEU A 109 -24.610 0.325 -2.853 1.00 1.00 C ATOM 589 CG LEU A 109 -24.216 -1.167 -2.821 1.00 1.00 C ATOM 590 CD1 LEU A 109 -24.789 -1.898 -4.038 1.00 1.00 C ATOM 591 CD2 LEU A 109 -22.699 -1.366 -2.857 1.00 1.00 C ATOM 0 H LEU A 109 -24.463 2.959 -1.748 1.00 1.00 H new ATOM 0 HA LEU A 109 -25.616 0.358 -0.964 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -25.518 0.438 -3.446 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -23.826 0.886 -3.361 1.00 1.00 H new ATOM 0 HG LEU A 109 -24.618 -1.566 -1.889 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -24.502 -2.949 -4.000 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -25.876 -1.819 -4.032 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -24.398 -1.448 -4.950 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -22.471 -2.432 -2.833 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -22.296 -0.930 -3.771 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -22.247 -0.879 -1.993 1.00 1.00 H new ATOM 603 N PRO A 110 -23.640 0.128 0.587 1.00 1.00 N ATOM 604 CA PRO A 110 -22.514 -0.039 1.516 1.00 1.00 C ATOM 605 C PRO A 110 -21.178 -0.382 0.830 1.00 1.00 C ATOM 606 O PRO A 110 -21.041 -1.454 0.233 1.00 1.00 O ATOM 607 CB PRO A 110 -22.949 -1.113 2.514 1.00 1.00 C ATOM 608 CG PRO A 110 -24.469 -0.987 2.532 1.00 1.00 C ATOM 609 CD PRO A 110 -24.803 -0.586 1.098 1.00 1.00 C ATOM 0 HA PRO A 110 -22.300 0.908 2.012 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -22.632 -2.107 2.198 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -22.520 -0.941 3.501 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -24.948 -1.926 2.809 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -24.802 -0.236 3.248 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -25.017 -1.464 0.489 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -25.690 0.046 1.069 1.00 1.00 H new ATOM 617 N ALA A 111 -20.195 0.525 0.918 1.00 1.00 N ATOM 618 CA ALA A 111 -18.892 0.434 0.246 1.00 1.00 C ATOM 619 C ALA A 111 -18.203 -0.930 0.474 1.00 1.00 C ATOM 620 O ALA A 111 -17.706 -1.207 1.568 1.00 1.00 O ATOM 621 CB ALA A 111 -18.024 1.614 0.703 1.00 1.00 C ATOM 0 H ALA A 111 -20.289 1.372 1.479 1.00 1.00 H new ATOM 0 HA ALA A 111 -19.041 0.496 -0.832 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -17.052 1.562 0.213 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -18.514 2.551 0.438 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -17.889 1.569 1.784 1.00 1.00 H new ATOM 627 N ILE A 112 -18.194 -1.774 -0.571 1.00 1.00 N ATOM 628 CA ILE A 112 -17.803 -3.196 -0.570 1.00 1.00 C ATOM 629 C ILE A 112 -18.155 -3.976 0.717 1.00 1.00 C ATOM 630 O ILE A 112 -17.360 -4.705 1.314 1.00 1.00 O ATOM 631 CB ILE A 112 -16.396 -3.375 -1.166 1.00 1.00 C ATOM 632 CG1 ILE A 112 -16.105 -4.857 -1.492 1.00 1.00 C ATOM 633 CG2 ILE A 112 -15.292 -2.771 -0.290 1.00 1.00 C ATOM 634 CD1 ILE A 112 -15.221 -5.005 -2.731 1.00 1.00 C ATOM 0 H ILE A 112 -18.478 -1.462 -1.500 1.00 1.00 H new ATOM 0 HA ILE A 112 -18.457 -3.729 -1.260 1.00 1.00 H new ATOM 0 HB ILE A 112 -16.388 -2.814 -2.100 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -15.616 -5.327 -0.639 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -17.045 -5.385 -1.651 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -14.324 -2.930 -0.764 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -15.467 -1.702 -0.170 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -15.300 -3.252 0.688 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -15.041 -6.062 -2.925 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -15.721 -4.558 -3.590 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -14.270 -4.500 -2.562 1.00 1.00 H new ATOM 646 N LEU A 113 -19.425 -3.819 1.099 1.00 1.00 N ATOM 647 CA LEU A 113 -20.088 -4.419 2.271 1.00 1.00 C ATOM 648 C LEU A 113 -21.516 -4.938 1.962 1.00 1.00 C ATOM 649 O LEU A 113 -22.220 -5.390 2.872 1.00 1.00 O ATOM 650 CB LEU A 113 -20.094 -3.387 3.424 1.00 1.00 C ATOM 651 CG LEU A 113 -18.755 -3.225 4.171 1.00 1.00 C ATOM 652 CD1 LEU A 113 -18.847 -2.037 5.128 1.00 1.00 C ATOM 653 CD2 LEU A 113 -18.396 -4.464 4.999 1.00 1.00 C ATOM 0 H LEU A 113 -20.065 -3.231 0.565 1.00 1.00 H new ATOM 0 HA LEU A 113 -19.521 -5.301 2.568 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -20.385 -2.417 3.020 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -20.860 -3.676 4.144 1.00 1.00 H new ATOM 0 HG LEU A 113 -17.985 -3.074 3.415 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -17.901 -1.922 5.657 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -19.060 -1.130 4.562 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -19.646 -2.211 5.848 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -17.445 -4.300 5.506 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -19.175 -4.645 5.739 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -18.312 -5.329 4.341 1.00 1.00 H new ATOM 665 N GLU A 114 -21.937 -4.912 0.689 1.00 1.00 N ATOM 666 CA GLU A 114 -23.227 -5.422 0.182 1.00 1.00 C ATOM 667 C GLU A 114 -23.092 -6.066 -1.215 1.00 1.00 C ATOM 668 O GLU A 114 -23.577 -7.208 -1.391 1.00 1.00 O ATOM 669 CB GLU A 114 -24.277 -4.301 0.203 1.00 1.00 C ATOM 670 CG GLU A 114 -25.663 -4.769 -0.267 1.00 1.00 C ATOM 671 CD GLU A 114 -26.743 -3.688 -0.033 1.00 1.00 C ATOM 672 OE1 GLU A 114 -27.282 -3.592 1.100 1.00 1.00 O ATOM 673 OE2 GLU A 114 -27.093 -2.949 -0.988 1.00 1.00 O ATOM 0 H GLU A 114 -21.362 -4.516 -0.054 1.00 1.00 H new ATOM 0 HA GLU A 114 -23.563 -6.219 0.845 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -24.357 -3.905 1.215 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -23.940 -3.483 -0.434 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -25.622 -5.019 -1.327 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -25.939 -5.680 0.265 1.00 1.00 H new TER 680 GLU A 114