USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 293 hydrogens (2 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 1 TYR N :NH3+ -166:sc=-0.000169 (180deg=-0.097) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0566 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 126:sc= 1.14 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.608 X(o=-0.61,f=-0.92) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -89:sc= 0.0829 USER MOD Single : A 34 GLN : amide:sc= 0.43 X(o=0.43,f=-0.015) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.692 -11.282 -3.470 1.00 0.00 N ATOM 2 CA TYR A 1 2.983 -10.134 -4.347 1.00 0.00 C ATOM 3 C TYR A 1 2.034 -8.993 -3.986 1.00 0.00 C ATOM 4 O TYR A 1 0.959 -8.899 -4.572 1.00 0.00 O ATOM 5 CB TYR A 1 2.889 -10.532 -5.828 1.00 0.00 C ATOM 6 CG TYR A 1 4.108 -11.271 -6.357 1.00 0.00 C ATOM 7 CD1 TYR A 1 4.428 -12.565 -5.894 1.00 0.00 C ATOM 8 CD2 TYR A 1 4.921 -10.661 -7.335 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.549 -13.241 -6.406 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.023 -11.351 -7.879 1.00 0.00 C ATOM 11 CZ TYR A 1 6.330 -12.653 -7.421 1.00 0.00 C ATOM 12 OH TYR A 1 7.317 -13.392 -7.996 1.00 0.00 O ATOM 0 H1 TYR A 1 3.467 -11.972 -3.533 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.599 -10.954 -2.488 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.803 -11.732 -3.770 1.00 0.00 H new ATOM 0 HA TYR A 1 4.007 -9.795 -4.193 1.00 0.00 H new ATOM 0 HB2 TYR A 1 2.009 -11.160 -5.968 1.00 0.00 H new ATOM 0 HB3 TYR A 1 2.737 -9.633 -6.425 1.00 0.00 H new ATOM 0 HD1 TYR A 1 3.810 -13.037 -5.144 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.698 -9.659 -7.669 1.00 0.00 H new ATOM 0 HE1 TYR A 1 5.813 -14.215 -6.020 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.630 -10.887 -8.642 1.00 0.00 H new ATOM 0 HH TYR A 1 7.771 -12.856 -8.680 1.00 0.00 H new ATOM 24 N PRO A 2 2.379 -8.189 -2.965 1.00 0.00 N ATOM 25 CA PRO A 2 1.604 -7.010 -2.600 1.00 0.00 C ATOM 26 C PRO A 2 1.798 -5.868 -3.613 1.00 0.00 C ATOM 27 O PRO A 2 2.585 -5.965 -4.558 1.00 0.00 O ATOM 28 CB PRO A 2 2.077 -6.639 -1.189 1.00 0.00 C ATOM 29 CG PRO A 2 3.474 -7.241 -1.048 1.00 0.00 C ATOM 30 CD PRO A 2 3.577 -8.302 -2.144 1.00 0.00 C ATOM 0 HA PRO A 2 0.532 -7.204 -2.612 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.102 -5.557 -1.056 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.401 -7.037 -0.432 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.243 -6.478 -1.167 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.613 -7.682 -0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.472 -8.148 -2.746 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.653 -9.299 -1.709 1.00 0.00 H new ATOM 38 N ALA A 3 1.078 -4.766 -3.390 1.00 0.00 N ATOM 39 CA ALA A 3 1.089 -3.572 -4.227 1.00 0.00 C ATOM 40 C ALA A 3 1.312 -2.324 -3.363 1.00 0.00 C ATOM 41 O ALA A 3 0.405 -1.518 -3.171 1.00 0.00 O ATOM 42 CB ALA A 3 -0.212 -3.526 -5.038 1.00 0.00 C ATOM 0 H ALA A 3 0.449 -4.681 -2.591 1.00 0.00 H new ATOM 0 HA ALA A 3 1.917 -3.601 -4.936 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.216 -2.637 -5.669 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.282 -4.415 -5.664 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.063 -3.493 -4.358 1.00 0.00 H new ATOM 48 N LYS A 4 2.532 -2.184 -2.826 1.00 0.00 N ATOM 49 CA LYS A 4 2.971 -1.027 -2.040 1.00 0.00 C ATOM 50 C LYS A 4 3.972 -0.209 -2.871 1.00 0.00 C ATOM 51 O LYS A 4 5.174 -0.476 -2.794 1.00 0.00 O ATOM 52 CB LYS A 4 3.532 -1.495 -0.687 1.00 0.00 C ATOM 53 CG LYS A 4 3.933 -0.316 0.227 1.00 0.00 C ATOM 54 CD LYS A 4 5.439 -0.284 0.525 1.00 0.00 C ATOM 55 CE LYS A 4 5.859 -1.486 1.389 1.00 0.00 C ATOM 56 NZ LYS A 4 6.986 -2.250 0.794 1.00 0.00 N ATOM 0 H LYS A 4 3.259 -2.892 -2.930 1.00 0.00 H new ATOM 0 HA LYS A 4 2.132 -0.370 -1.809 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.786 -2.106 -0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.401 -2.130 -0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.640 0.621 -0.246 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.382 -0.385 1.165 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.998 -0.292 -0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.691 0.643 1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.146 -1.134 2.380 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.005 -2.150 1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.230 -3.048 1.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.706 -2.611 -0.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.812 -1.627 0.691 1.00 0.00 H new ATOM 70 N PRO A 5 3.497 0.730 -3.713 1.00 0.00 N ATOM 71 CA PRO A 5 4.366 1.632 -4.453 1.00 0.00 C ATOM 72 C PRO A 5 5.053 2.634 -3.514 1.00 0.00 C ATOM 73 O PRO A 5 4.684 2.778 -2.348 1.00 0.00 O ATOM 74 CB PRO A 5 3.476 2.309 -5.502 1.00 0.00 C ATOM 75 CG PRO A 5 2.033 2.092 -5.041 1.00 0.00 C ATOM 76 CD PRO A 5 2.097 1.054 -3.932 1.00 0.00 C ATOM 0 HA PRO A 5 5.184 1.101 -4.941 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.704 3.372 -5.579 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.639 1.876 -6.489 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.595 3.022 -4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.409 1.745 -5.864 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.646 1.442 -3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.536 0.162 -4.210 1.00 0.00 H new ATOM 84 N GLU A 6 6.074 3.325 -4.029 1.00 0.00 N ATOM 85 CA GLU A 6 6.772 4.360 -3.268 1.00 0.00 C ATOM 86 C GLU A 6 5.835 5.545 -2.959 1.00 0.00 C ATOM 87 O GLU A 6 4.874 5.835 -3.684 1.00 0.00 O ATOM 88 CB GLU A 6 8.057 4.773 -4.012 1.00 0.00 C ATOM 89 CG GLU A 6 9.009 5.603 -3.132 1.00 0.00 C ATOM 90 CD GLU A 6 10.406 5.739 -3.754 1.00 0.00 C ATOM 91 OE1 GLU A 6 11.087 4.696 -3.890 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.796 6.884 -4.073 1.00 0.00 O ATOM 0 H GLU A 6 6.435 3.184 -4.973 1.00 0.00 H new ATOM 0 HA GLU A 6 7.075 3.963 -2.299 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.575 3.879 -4.359 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.790 5.350 -4.897 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.585 6.595 -2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.094 5.135 -2.151 1.00 0.00 H new ATOM 99 N TYR A 7 6.100 6.215 -1.837 1.00 0.00 N ATOM 100 CA TYR A 7 5.327 7.365 -1.382 1.00 0.00 C ATOM 101 C TYR A 7 5.640 8.616 -2.232 1.00 0.00 C ATOM 102 O TYR A 7 6.793 8.798 -2.625 1.00 0.00 O ATOM 103 CB TYR A 7 5.652 7.600 0.101 1.00 0.00 C ATOM 104 CG TYR A 7 4.505 8.209 0.876 1.00 0.00 C ATOM 105 CD1 TYR A 7 3.364 7.427 1.143 1.00 0.00 C ATOM 106 CD2 TYR A 7 4.559 9.551 1.299 1.00 0.00 C ATOM 107 CE1 TYR A 7 2.270 7.981 1.833 1.00 0.00 C ATOM 108 CE2 TYR A 7 3.465 10.111 1.988 1.00 0.00 C ATOM 109 CZ TYR A 7 2.323 9.328 2.259 1.00 0.00 C ATOM 110 OH TYR A 7 1.270 9.872 2.925 1.00 0.00 O ATOM 0 H TYR A 7 6.868 5.969 -1.212 1.00 0.00 H new ATOM 0 HA TYR A 7 4.261 7.168 -1.498 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.928 6.651 0.560 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.520 8.255 0.176 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.329 6.398 0.817 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.435 10.149 1.096 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.395 7.381 2.036 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.501 11.141 2.309 1.00 0.00 H new ATOM 0 HH TYR A 7 1.470 10.805 3.146 1.00 0.00 H new ATOM 120 N PRO A 8 4.664 9.510 -2.496 1.00 0.00 N ATOM 121 CA PRO A 8 4.903 10.719 -3.282 1.00 0.00 C ATOM 122 C PRO A 8 5.734 11.756 -2.513 1.00 0.00 C ATOM 123 O PRO A 8 6.676 12.318 -3.071 1.00 0.00 O ATOM 124 CB PRO A 8 3.518 11.253 -3.665 1.00 0.00 C ATOM 125 CG PRO A 8 2.545 10.627 -2.663 1.00 0.00 C ATOM 126 CD PRO A 8 3.269 9.408 -2.099 1.00 0.00 C ATOM 0 HA PRO A 8 5.495 10.498 -4.170 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.489 12.341 -3.612 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.260 10.976 -4.687 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.289 11.332 -1.872 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.612 10.340 -3.149 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.180 9.377 -1.013 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.827 8.488 -2.481 1.00 0.00 H new ATOM 134 N GLY A 9 5.377 12.006 -1.245 1.00 0.00 N ATOM 135 CA GLY A 9 5.996 13.001 -0.371 1.00 0.00 C ATOM 136 C GLY A 9 4.953 13.937 0.245 1.00 0.00 C ATOM 137 O GLY A 9 3.786 13.574 0.384 1.00 0.00 O ATOM 0 H GLY A 9 4.620 11.499 -0.787 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.547 12.496 0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.720 13.585 -0.939 1.00 0.00 H new ATOM 141 N GLU A 10 5.389 15.144 0.620 1.00 0.00 N ATOM 142 CA GLU A 10 4.580 16.198 1.251 1.00 0.00 C ATOM 143 C GLU A 10 4.292 17.374 0.291 1.00 0.00 C ATOM 144 O GLU A 10 4.353 18.536 0.681 1.00 0.00 O ATOM 145 CB GLU A 10 5.238 16.648 2.576 1.00 0.00 C ATOM 146 CG GLU A 10 6.696 17.125 2.404 1.00 0.00 C ATOM 147 CD GLU A 10 7.197 18.017 3.553 1.00 0.00 C ATOM 148 OE1 GLU A 10 6.607 19.101 3.769 1.00 0.00 O ATOM 149 OE2 GLU A 10 8.229 17.650 4.158 1.00 0.00 O ATOM 0 H GLU A 10 6.360 15.428 0.487 1.00 0.00 H new ATOM 0 HA GLU A 10 3.601 15.782 1.491 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.648 17.455 3.010 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.215 15.820 3.284 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.346 16.254 2.323 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.780 17.675 1.466 1.00 0.00 H new ATOM 156 N ASP A 11 3.983 17.080 -0.979 1.00 0.00 N ATOM 157 CA ASP A 11 3.725 18.097 -2.007 1.00 0.00 C ATOM 158 C ASP A 11 2.728 17.564 -3.051 1.00 0.00 C ATOM 159 O ASP A 11 3.101 17.171 -4.155 1.00 0.00 O ATOM 160 CB ASP A 11 5.059 18.566 -2.630 1.00 0.00 C ATOM 161 CG ASP A 11 4.994 19.977 -3.239 1.00 0.00 C ATOM 162 OD1 ASP A 11 3.876 20.484 -3.479 1.00 0.00 O ATOM 163 OD2 ASP A 11 6.083 20.568 -3.428 1.00 0.00 O ATOM 0 H ASP A 11 3.905 16.123 -1.324 1.00 0.00 H new ATOM 0 HA ASP A 11 3.260 18.972 -1.553 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.835 18.546 -1.864 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.357 17.859 -3.404 1.00 0.00 H new ATOM 168 N ALA A 12 1.450 17.473 -2.664 1.00 0.00 N ATOM 169 CA ALA A 12 0.377 17.004 -3.534 1.00 0.00 C ATOM 170 C ALA A 12 -0.980 17.597 -3.126 1.00 0.00 C ATOM 171 O ALA A 12 -1.114 18.232 -2.077 1.00 0.00 O ATOM 172 CB ALA A 12 0.335 15.474 -3.482 1.00 0.00 C ATOM 0 H ALA A 12 1.134 17.727 -1.728 1.00 0.00 H new ATOM 0 HA ALA A 12 0.576 17.336 -4.553 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.463 15.110 -4.128 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.289 15.072 -3.822 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.149 15.150 -2.458 1.00 0.00 H new ATOM 178 N SER A 13 -2.002 17.364 -3.956 1.00 0.00 N ATOM 179 CA SER A 13 -3.371 17.811 -3.695 1.00 0.00 C ATOM 180 C SER A 13 -4.034 16.992 -2.571 1.00 0.00 C ATOM 181 O SER A 13 -3.705 15.814 -2.405 1.00 0.00 O ATOM 182 CB SER A 13 -4.205 17.699 -4.980 1.00 0.00 C ATOM 183 OG SER A 13 -4.789 18.943 -5.297 1.00 0.00 O ATOM 0 H SER A 13 -1.900 16.856 -4.834 1.00 0.00 H new ATOM 0 HA SER A 13 -3.328 18.850 -3.369 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.573 17.366 -5.803 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.983 16.947 -4.852 1.00 0.00 H new ATOM 0 HG SER A 13 -5.316 18.857 -6.119 1.00 0.00 H new ATOM 189 N PRO A 14 -5.054 17.542 -1.875 1.00 0.00 N ATOM 190 CA PRO A 14 -5.799 16.813 -0.847 1.00 0.00 C ATOM 191 C PRO A 14 -6.643 15.664 -1.423 1.00 0.00 C ATOM 192 O PRO A 14 -7.123 14.823 -0.670 1.00 0.00 O ATOM 193 CB PRO A 14 -6.654 17.865 -0.129 1.00 0.00 C ATOM 194 CG PRO A 14 -6.786 19.028 -1.114 1.00 0.00 C ATOM 195 CD PRO A 14 -5.657 18.843 -2.128 1.00 0.00 C ATOM 0 HA PRO A 14 -5.119 16.316 -0.154 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.632 17.462 0.135 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.181 18.188 0.798 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.759 19.016 -1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.699 19.986 -0.602 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.043 18.896 -3.146 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.916 19.636 -2.026 1.00 0.00 H new ATOM 203 N GLU A 15 -6.782 15.595 -2.754 1.00 0.00 N ATOM 204 CA GLU A 15 -7.501 14.540 -3.462 1.00 0.00 C ATOM 205 C GLU A 15 -6.566 13.429 -3.936 1.00 0.00 C ATOM 206 O GLU A 15 -6.863 12.263 -3.700 1.00 0.00 O ATOM 207 CB GLU A 15 -8.252 15.132 -4.666 1.00 0.00 C ATOM 208 CG GLU A 15 -9.626 14.470 -4.824 1.00 0.00 C ATOM 209 CD GLU A 15 -10.603 14.963 -3.745 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.866 16.188 -3.709 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.040 14.107 -2.942 1.00 0.00 O ATOM 0 H GLU A 15 -6.384 16.294 -3.381 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.211 14.102 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.373 16.207 -4.533 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.666 14.987 -5.574 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.029 14.691 -5.812 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.522 13.387 -4.757 1.00 0.00 H new ATOM 218 N GLU A 16 -5.442 13.772 -4.587 1.00 0.00 N ATOM 219 CA GLU A 16 -4.486 12.798 -5.122 1.00 0.00 C ATOM 220 C GLU A 16 -4.079 11.798 -4.043 1.00 0.00 C ATOM 221 O GLU A 16 -4.152 10.595 -4.270 1.00 0.00 O ATOM 222 CB GLU A 16 -3.245 13.498 -5.698 1.00 0.00 C ATOM 223 CG GLU A 16 -2.559 12.603 -6.741 1.00 0.00 C ATOM 224 CD GLU A 16 -1.165 13.121 -7.094 1.00 0.00 C ATOM 225 OE1 GLU A 16 -0.257 12.934 -6.252 1.00 0.00 O ATOM 226 OE2 GLU A 16 -1.034 13.698 -8.195 1.00 0.00 O ATOM 0 H GLU A 16 -5.173 14.741 -4.756 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.976 12.258 -5.932 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.533 14.444 -6.155 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.546 13.732 -4.895 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.484 11.586 -6.356 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.171 12.558 -7.642 1.00 0.00 H new ATOM 233 N LEU A 17 -3.731 12.291 -2.847 1.00 0.00 N ATOM 234 CA LEU A 17 -3.379 11.440 -1.717 1.00 0.00 C ATOM 235 C LEU A 17 -4.592 10.688 -1.181 1.00 0.00 C ATOM 236 O LEU A 17 -4.497 9.482 -0.996 1.00 0.00 O ATOM 237 CB LEU A 17 -2.694 12.236 -0.597 1.00 0.00 C ATOM 238 CG LEU A 17 -1.617 13.221 -1.081 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.879 13.797 0.127 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.629 12.587 -2.072 1.00 0.00 C ATOM 0 H LEU A 17 -3.687 13.289 -2.642 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.665 10.704 -2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.454 12.790 -0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.239 11.535 0.103 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.120 14.021 -1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.115 14.496 -0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.587 14.319 0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.408 12.988 0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.107 13.330 -2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.121 11.749 -1.594 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.171 12.231 -2.948 1.00 0.00 H new ATOM 252 N SER A 18 -5.732 11.362 -0.969 1.00 0.00 N ATOM 253 CA SER A 18 -6.978 10.725 -0.513 1.00 0.00 C ATOM 254 C SER A 18 -7.454 9.602 -1.448 1.00 0.00 C ATOM 255 O SER A 18 -8.103 8.669 -0.977 1.00 0.00 O ATOM 256 CB SER A 18 -8.088 11.770 -0.353 1.00 0.00 C ATOM 257 OG SER A 18 -9.209 11.183 0.284 1.00 0.00 O ATOM 0 H SER A 18 -5.817 12.369 -1.109 1.00 0.00 H new ATOM 0 HA SER A 18 -6.756 10.270 0.452 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.725 12.613 0.234 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.376 12.161 -1.329 1.00 0.00 H new ATOM 0 HG SER A 18 -9.916 11.854 0.386 1.00 0.00 H new ATOM 263 N ARG A 19 -7.130 9.687 -2.745 1.00 0.00 N ATOM 264 CA ARG A 19 -7.354 8.678 -3.783 1.00 0.00 C ATOM 265 C ARG A 19 -6.259 7.606 -3.762 1.00 0.00 C ATOM 266 O ARG A 19 -6.572 6.424 -3.638 1.00 0.00 O ATOM 267 CB ARG A 19 -7.408 9.386 -5.149 1.00 0.00 C ATOM 268 CG ARG A 19 -8.682 10.225 -5.362 1.00 0.00 C ATOM 269 CD ARG A 19 -9.851 9.359 -5.845 1.00 0.00 C ATOM 270 NE ARG A 19 -10.948 10.184 -6.388 1.00 0.00 N ATOM 271 CZ ARG A 19 -11.823 9.825 -7.323 1.00 0.00 C ATOM 272 NH1 ARG A 19 -11.854 8.598 -7.793 1.00 0.00 N ATOM 273 NH2 ARG A 19 -12.669 10.699 -7.819 1.00 0.00 N ATOM 0 H ARG A 19 -6.674 10.519 -3.120 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.299 8.168 -3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.537 10.033 -5.247 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.340 8.638 -5.939 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.954 10.718 -4.429 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.484 11.010 -6.091 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.501 8.668 -6.612 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.224 8.755 -5.018 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.045 11.125 -6.007 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.199 7.900 -7.441 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.533 8.344 -8.510 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.659 11.664 -7.487 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.336 10.413 -8.536 1.00 0.00 H new ATOM 287 N TYR A 20 -4.986 8.003 -3.854 1.00 0.00 N ATOM 288 CA TYR A 20 -3.810 7.126 -3.826 1.00 0.00 C ATOM 289 C TYR A 20 -3.793 6.216 -2.593 1.00 0.00 C ATOM 290 O TYR A 20 -3.515 5.019 -2.709 1.00 0.00 O ATOM 291 CB TYR A 20 -2.545 7.995 -3.853 1.00 0.00 C ATOM 292 CG TYR A 20 -1.242 7.226 -3.764 1.00 0.00 C ATOM 293 CD1 TYR A 20 -0.927 6.272 -4.749 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.350 7.456 -2.698 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.280 5.556 -4.677 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.865 6.747 -2.629 1.00 0.00 C ATOM 297 CZ TYR A 20 1.192 5.801 -3.625 1.00 0.00 C ATOM 298 OH TYR A 20 2.341 5.074 -3.540 1.00 0.00 O ATOM 0 H TYR A 20 -4.736 8.987 -3.954 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.848 6.477 -4.701 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.543 8.580 -4.773 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.590 8.703 -3.025 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.614 6.090 -5.562 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.598 8.177 -1.933 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.512 4.816 -5.428 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.548 6.927 -1.812 1.00 0.00 H new ATOM 0 HH TYR A 20 3.109 5.681 -3.491 1.00 0.00 H new ATOM 308 N TYR A 21 -4.172 6.772 -1.434 1.00 0.00 N ATOM 309 CA TYR A 21 -4.371 6.063 -0.176 1.00 0.00 C ATOM 310 C TYR A 21 -5.160 4.776 -0.361 1.00 0.00 C ATOM 311 O TYR A 21 -4.791 3.784 0.246 1.00 0.00 O ATOM 312 CB TYR A 21 -5.109 6.938 0.854 1.00 0.00 C ATOM 313 CG TYR A 21 -4.260 7.409 2.016 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.693 6.460 2.891 1.00 0.00 C ATOM 315 CD2 TYR A 21 -4.097 8.785 2.265 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.959 6.886 4.015 1.00 0.00 C ATOM 317 CE2 TYR A 21 -3.372 9.214 3.392 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.802 8.268 4.268 1.00 0.00 C ATOM 319 OH TYR A 21 -2.094 8.705 5.342 1.00 0.00 O ATOM 0 H TYR A 21 -4.355 7.772 -1.351 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.373 5.822 0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.515 7.811 0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.956 6.375 1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.822 5.405 2.699 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.528 9.511 1.591 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.518 6.160 4.681 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.252 10.270 3.586 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.091 9.685 5.355 1.00 0.00 H new ATOM 329 N ALA A 22 -6.217 4.768 -1.182 1.00 0.00 N ATOM 330 CA ALA A 22 -7.029 3.583 -1.441 1.00 0.00 C ATOM 331 C ALA A 22 -6.196 2.442 -2.047 1.00 0.00 C ATOM 332 O ALA A 22 -6.222 1.324 -1.533 1.00 0.00 O ATOM 333 CB ALA A 22 -8.193 3.972 -2.357 1.00 0.00 C ATOM 0 H ALA A 22 -6.532 5.595 -1.688 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.421 3.208 -0.496 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.807 3.094 -2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.800 4.736 -1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.802 4.364 -3.296 1.00 0.00 H new ATOM 339 N SER A 23 -5.424 2.736 -3.103 1.00 0.00 N ATOM 340 CA SER A 23 -4.500 1.786 -3.736 1.00 0.00 C ATOM 341 C SER A 23 -3.449 1.272 -2.741 1.00 0.00 C ATOM 342 O SER A 23 -3.094 0.095 -2.759 1.00 0.00 O ATOM 343 CB SER A 23 -3.823 2.448 -4.947 1.00 0.00 C ATOM 344 OG SER A 23 -3.726 1.529 -6.018 1.00 0.00 O ATOM 0 H SER A 23 -5.425 3.654 -3.547 1.00 0.00 H new ATOM 0 HA SER A 23 -5.075 0.924 -4.074 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.395 3.322 -5.259 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.829 2.800 -4.670 1.00 0.00 H new ATOM 0 HG SER A 23 -3.295 1.963 -6.784 1.00 0.00 H new ATOM 350 N LEU A 24 -2.998 2.148 -1.837 1.00 0.00 N ATOM 351 CA LEU A 24 -2.080 1.835 -0.738 1.00 0.00 C ATOM 352 C LEU A 24 -2.746 0.937 0.323 1.00 0.00 C ATOM 353 O LEU A 24 -2.190 -0.076 0.738 1.00 0.00 O ATOM 354 CB LEU A 24 -1.566 3.172 -0.153 1.00 0.00 C ATOM 355 CG LEU A 24 -0.030 3.209 -0.024 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.508 4.646 -0.099 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.456 2.503 1.255 1.00 0.00 C ATOM 0 H LEU A 24 -3.273 3.130 -1.852 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.233 1.257 -1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.894 3.993 -0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.014 3.332 0.828 1.00 0.00 H new ATOM 0 HG LEU A 24 0.372 2.658 -0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.594 4.633 -0.005 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.232 5.088 -1.056 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.080 5.237 0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.544 2.552 1.307 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.028 2.996 2.128 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.140 1.460 1.237 1.00 0.00 H new ATOM 369 N ARG A 25 -3.966 1.274 0.744 1.00 0.00 N ATOM 370 CA ARG A 25 -4.760 0.514 1.707 1.00 0.00 C ATOM 371 C ARG A 25 -5.106 -0.871 1.174 1.00 0.00 C ATOM 372 O ARG A 25 -5.070 -1.830 1.941 1.00 0.00 O ATOM 373 CB ARG A 25 -6.043 1.283 2.053 1.00 0.00 C ATOM 374 CG ARG A 25 -6.388 1.138 3.539 1.00 0.00 C ATOM 375 CD ARG A 25 -7.703 1.858 3.865 1.00 0.00 C ATOM 376 NE ARG A 25 -8.838 1.295 3.108 1.00 0.00 N ATOM 377 CZ ARG A 25 -9.482 0.164 3.367 1.00 0.00 C ATOM 378 NH1 ARG A 25 -9.205 -0.554 4.432 1.00 0.00 N ATOM 379 NH2 ARG A 25 -10.414 -0.274 2.552 1.00 0.00 N ATOM 0 H ARG A 25 -4.443 2.112 0.412 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.162 0.385 2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.917 2.337 1.807 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.869 0.911 1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.473 0.082 3.796 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.582 1.550 4.146 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.905 1.781 4.933 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.603 2.919 3.635 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.161 1.831 2.302 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.481 -0.245 5.081 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.714 -1.420 4.610 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.648 0.256 1.712 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.904 -1.144 2.758 1.00 0.00 H new ATOM 393 N HIS A 26 -5.415 -0.977 -0.125 1.00 0.00 N ATOM 394 CA HIS A 26 -5.666 -2.247 -0.800 1.00 0.00 C ATOM 395 C HIS A 26 -4.510 -3.227 -0.590 1.00 0.00 C ATOM 396 O HIS A 26 -4.775 -4.371 -0.234 1.00 0.00 O ATOM 397 CB HIS A 26 -5.942 -2.050 -2.297 1.00 0.00 C ATOM 398 CG HIS A 26 -6.233 -3.350 -3.019 1.00 0.00 C ATOM 399 ND1 HIS A 26 -6.614 -4.540 -2.434 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.108 -3.579 -4.363 1.00 0.00 C ATOM 401 CE1 HIS A 26 -6.736 -5.458 -3.407 1.00 0.00 C ATOM 402 NE2 HIS A 26 -6.440 -4.917 -4.599 1.00 0.00 N ATOM 0 H HIS A 26 -5.498 -0.168 -0.741 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.562 -2.675 -0.350 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.789 -1.375 -2.419 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.081 -1.568 -2.760 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -6.775 -4.695 -1.439 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.807 -2.856 -5.107 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.030 -6.485 -3.252 1.00 0.00 H new ATOM 410 N TYR A 27 -3.255 -2.779 -0.732 1.00 0.00 N ATOM 411 CA TYR A 27 -2.076 -3.578 -0.394 1.00 0.00 C ATOM 412 C TYR A 27 -2.172 -4.165 1.020 1.00 0.00 C ATOM 413 O TYR A 27 -2.097 -5.383 1.177 1.00 0.00 O ATOM 414 CB TYR A 27 -0.788 -2.761 -0.611 1.00 0.00 C ATOM 415 CG TYR A 27 0.214 -2.754 0.535 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.813 -3.960 0.950 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.503 -1.563 1.227 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.672 -3.983 2.063 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.332 -1.585 2.361 1.00 0.00 C ATOM 420 CZ TYR A 27 1.908 -2.796 2.787 1.00 0.00 C ATOM 421 OH TYR A 27 2.676 -2.807 3.909 1.00 0.00 O ATOM 0 H TYR A 27 -3.032 -1.849 -1.086 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.037 -4.431 -1.071 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.287 -3.144 -1.500 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.070 -1.730 -0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.611 -4.873 0.410 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.085 -0.628 0.885 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.149 -4.905 2.362 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.527 -0.673 2.905 1.00 0.00 H new ATOM 0 HH TYR A 27 2.731 -1.900 4.277 1.00 0.00 H new ATOM 431 N LEU A 28 -2.358 -3.318 2.040 1.00 0.00 N ATOM 432 CA LEU A 28 -2.522 -3.746 3.435 1.00 0.00 C ATOM 433 C LEU A 28 -3.757 -4.650 3.635 1.00 0.00 C ATOM 434 O LEU A 28 -3.767 -5.489 4.530 1.00 0.00 O ATOM 435 CB LEU A 28 -2.553 -2.493 4.338 1.00 0.00 C ATOM 436 CG LEU A 28 -1.143 -2.113 4.844 1.00 0.00 C ATOM 437 CD1 LEU A 28 -0.910 -0.597 4.841 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.907 -2.652 6.258 1.00 0.00 C ATOM 0 H LEU A 28 -2.399 -2.306 1.919 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.672 -4.366 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.978 -1.656 3.783 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.208 -2.676 5.190 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.436 -2.569 4.151 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.095 -0.383 5.205 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.018 -0.214 3.826 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.641 -0.115 5.490 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.092 -2.372 6.592 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.648 -2.230 6.937 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.996 -3.738 6.253 1.00 0.00 H new ATOM 450 N ASN A 29 -4.763 -4.541 2.760 1.00 0.00 N ATOM 451 CA ASN A 29 -5.917 -5.441 2.661 1.00 0.00 C ATOM 452 C ASN A 29 -5.643 -6.753 1.899 1.00 0.00 C ATOM 453 O ASN A 29 -6.460 -7.669 1.957 1.00 0.00 O ATOM 454 CB ASN A 29 -7.066 -4.687 1.966 1.00 0.00 C ATOM 455 CG ASN A 29 -8.274 -4.579 2.869 1.00 0.00 C ATOM 456 OD1 ASN A 29 -9.035 -5.512 3.054 1.00 0.00 O ATOM 457 ND2 ASN A 29 -8.480 -3.435 3.484 1.00 0.00 N ATOM 0 H ASN A 29 -4.796 -3.790 2.071 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.170 -5.734 3.680 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.731 -3.690 1.682 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.341 -5.205 1.047 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -9.275 -3.331 4.114 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.844 -2.652 3.331 1.00 0.00 H new ATOM 464 N LEU A 30 -4.534 -6.840 1.158 1.00 0.00 N ATOM 465 CA LEU A 30 -4.051 -8.043 0.474 1.00 0.00 C ATOM 466 C LEU A 30 -2.948 -8.758 1.270 1.00 0.00 C ATOM 467 O LEU A 30 -2.669 -9.931 1.027 1.00 0.00 O ATOM 468 CB LEU A 30 -3.583 -7.676 -0.956 1.00 0.00 C ATOM 469 CG LEU A 30 -4.482 -8.300 -2.039 1.00 0.00 C ATOM 470 CD1 LEU A 30 -4.175 -7.714 -3.423 1.00 0.00 C ATOM 471 CD2 LEU A 30 -4.318 -9.827 -2.104 1.00 0.00 C ATOM 0 H LEU A 30 -3.921 -6.038 1.012 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.876 -8.751 0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.580 -6.592 -1.069 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.557 -8.014 -1.099 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.509 -8.062 -1.761 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.826 -8.175 -4.166 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.346 -6.638 -3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.134 -7.913 -3.680 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.969 -10.230 -2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.282 -10.072 -2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.587 -10.263 -1.142 1.00 0.00 H new ATOM 483 N VAL A 31 -2.364 -8.081 2.266 1.00 0.00 N ATOM 484 CA VAL A 31 -1.426 -8.644 3.251 1.00 0.00 C ATOM 485 C VAL A 31 -2.071 -9.754 4.093 1.00 0.00 C ATOM 486 O VAL A 31 -1.381 -10.673 4.529 1.00 0.00 O ATOM 487 CB VAL A 31 -0.857 -7.500 4.119 1.00 0.00 C ATOM 488 CG1 VAL A 31 -0.295 -7.918 5.483 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.250 -6.775 3.346 1.00 0.00 C ATOM 0 H VAL A 31 -2.537 -7.087 2.416 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.601 -9.123 2.723 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.713 -6.858 4.329 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.077 -7.038 6.008 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.083 -8.386 6.073 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.520 -8.627 5.339 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.652 -5.967 3.958 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.047 -7.479 3.105 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.160 -6.362 2.424 1.00 0.00 H new ATOM 499 N THR A 32 -3.401 -9.759 4.225 1.00 0.00 N ATOM 500 CA THR A 32 -4.217 -10.776 4.912 1.00 0.00 C ATOM 501 C THR A 32 -4.306 -12.107 4.141 1.00 0.00 C ATOM 502 O THR A 32 -5.273 -12.857 4.296 1.00 0.00 O ATOM 503 CB THR A 32 -5.617 -10.201 5.189 1.00 0.00 C ATOM 504 OG1 THR A 32 -6.207 -9.813 3.976 1.00 0.00 O ATOM 505 CG2 THR A 32 -5.570 -8.970 6.099 1.00 0.00 C ATOM 0 H THR A 32 -3.974 -9.012 3.834 1.00 0.00 H new ATOM 0 HA THR A 32 -3.722 -11.015 5.853 1.00 0.00 H new ATOM 0 HB THR A 32 -6.192 -10.982 5.687 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.967 -8.884 3.778 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.582 -8.601 6.265 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.121 -9.241 7.055 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.973 -8.190 5.626 1.00 0.00 H new ATOM 513 N ARG A 33 -3.311 -12.387 3.286 1.00 0.00 N ATOM 514 CA ARG A 33 -3.161 -13.586 2.455 1.00 0.00 C ATOM 515 C ARG A 33 -1.684 -13.948 2.206 1.00 0.00 C ATOM 516 O ARG A 33 -1.347 -14.487 1.147 1.00 0.00 O ATOM 517 CB ARG A 33 -3.941 -13.386 1.134 1.00 0.00 C ATOM 518 CG ARG A 33 -4.847 -14.589 0.815 1.00 0.00 C ATOM 519 CD ARG A 33 -6.298 -14.259 1.177 1.00 0.00 C ATOM 520 NE ARG A 33 -7.210 -15.348 0.791 1.00 0.00 N ATOM 521 CZ ARG A 33 -8.468 -15.503 1.179 1.00 0.00 C ATOM 522 NH1 ARG A 33 -9.037 -14.688 2.042 1.00 0.00 N ATOM 523 NH2 ARG A 33 -9.179 -16.490 0.692 1.00 0.00 N ATOM 0 H ARG A 33 -2.538 -11.736 3.149 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.582 -14.437 2.991 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.548 -12.483 1.204 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.237 -13.235 0.316 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.775 -14.839 -0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.514 -15.464 1.373 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.375 -14.081 2.250 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.598 -13.337 0.678 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.835 -16.056 0.160 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.508 -13.909 2.433 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.007 -14.836 2.319 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.764 -17.134 0.018 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.148 -16.615 0.987 1.00 0.00 H new ATOM 537 N GLN A 34 -0.791 -13.607 3.146 1.00 0.00 N ATOM 538 CA GLN A 34 0.652 -13.830 3.023 1.00 0.00 C ATOM 539 C GLN A 34 0.981 -15.270 2.594 1.00 0.00 C ATOM 540 O GLN A 34 0.350 -16.230 3.042 1.00 0.00 O ATOM 541 CB GLN A 34 1.374 -13.494 4.344 1.00 0.00 C ATOM 542 CG GLN A 34 2.685 -12.714 4.115 1.00 0.00 C ATOM 543 CD GLN A 34 3.905 -13.336 4.792 1.00 0.00 C ATOM 544 OE1 GLN A 34 4.402 -12.840 5.791 1.00 0.00 O ATOM 545 NE2 GLN A 34 4.475 -14.406 4.268 1.00 0.00 N ATOM 0 H GLN A 34 -1.057 -13.162 4.025 1.00 0.00 H new ATOM 0 HA GLN A 34 1.010 -13.161 2.241 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.711 -12.906 4.978 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.593 -14.417 4.881 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.872 -12.646 3.043 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.559 -11.695 4.482 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.078 -14.838 3.434 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.312 -14.800 4.698 1.00 0.00 H new ATOM 554 N ARG A 35 1.987 -15.428 1.727 1.00 0.00 N ATOM 555 CA ARG A 35 2.399 -16.747 1.239 1.00 0.00 C ATOM 556 C ARG A 35 3.454 -17.357 2.155 1.00 0.00 C ATOM 557 O ARG A 35 4.322 -16.647 2.658 1.00 0.00 O ATOM 558 CB ARG A 35 2.901 -16.655 -0.207 1.00 0.00 C ATOM 559 CG ARG A 35 1.742 -16.362 -1.173 1.00 0.00 C ATOM 560 CD ARG A 35 2.116 -16.727 -2.615 1.00 0.00 C ATOM 561 NE ARG A 35 1.715 -18.110 -2.949 1.00 0.00 N ATOM 562 CZ ARG A 35 1.912 -18.738 -4.104 1.00 0.00 C ATOM 563 NH1 ARG A 35 2.616 -18.191 -5.068 1.00 0.00 N ATOM 564 NH2 ARG A 35 1.398 -19.929 -4.316 1.00 0.00 N ATOM 0 H ARG A 35 2.533 -14.654 1.348 1.00 0.00 H new ATOM 0 HA ARG A 35 1.531 -17.406 1.250 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.653 -15.870 -0.286 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.386 -17.590 -0.488 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.860 -16.926 -0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.478 -15.306 -1.119 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.635 -16.032 -3.303 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.192 -16.617 -2.751 1.00 0.00 H new ATOM 0 HE ARG A 35 1.238 -18.637 -2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.025 -17.265 -4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.754 -18.692 -5.946 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.841 -20.381 -3.590 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.556 -20.401 -5.206 1.00 0.00 H new ATOM 578 N TYR A 36 3.369 -18.676 2.333 1.00 0.00 N ATOM 579 CA TYR A 36 4.214 -19.476 3.212 1.00 0.00 C ATOM 580 C TYR A 36 4.659 -20.751 2.478 1.00 0.00 C ATOM 581 O TYR A 36 3.888 -21.410 1.794 1.00 0.00 O ATOM 582 CB TYR A 36 3.442 -19.786 4.510 1.00 0.00 C ATOM 583 CG TYR A 36 2.189 -20.637 4.342 1.00 0.00 C ATOM 584 CD1 TYR A 36 1.000 -20.068 3.840 1.00 0.00 C ATOM 585 CD2 TYR A 36 2.214 -22.007 4.683 1.00 0.00 C ATOM 586 CE1 TYR A 36 -0.137 -20.872 3.633 1.00 0.00 C ATOM 587 CE2 TYR A 36 1.073 -22.811 4.494 1.00 0.00 C ATOM 588 CZ TYR A 36 -0.103 -22.246 3.952 1.00 0.00 C ATOM 589 OH TYR A 36 -1.204 -23.019 3.740 1.00 0.00 O ATOM 0 H TYR A 36 2.675 -19.240 1.843 1.00 0.00 H new ATOM 0 HA TYR A 36 5.115 -18.927 3.484 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.116 -20.295 5.200 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.159 -18.843 4.978 1.00 0.00 H new ATOM 0 HD1 TYR A 36 0.962 -19.013 3.614 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.114 -22.441 5.092 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.038 -20.436 3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.097 -23.857 4.763 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.013 -23.941 4.012 1.00 0.00 H new HETATM 599 N NH2 A 37 5.921 -21.129 2.571 1.00 0.00 N TER 602 NH2 A 37