USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 289 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+ -143:sc= 0.369 (180deg=0.0116) 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 13 SER OG : rot 180:sc= 0.152 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -153:sc= 1.27 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 HD1:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 27 TYR OH : rot 114:sc= 0.143 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -43:sc= 0.102 USER MOD Single : A 34 GLN : amide:sc=-0.00294 X(o=-0.0029,f=-0.0029) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 16.874 -7.560 -12.427 1.00 0.00 N ATOM 2 CA TYR A 1 16.215 -6.598 -11.519 1.00 0.00 C ATOM 3 C TYR A 1 15.208 -7.276 -10.625 1.00 0.00 C ATOM 4 O TYR A 1 14.745 -8.364 -10.957 1.00 0.00 O ATOM 5 CB TYR A 1 15.619 -5.413 -12.313 1.00 0.00 C ATOM 6 CG TYR A 1 14.808 -5.795 -13.538 1.00 0.00 C ATOM 7 CD1 TYR A 1 13.647 -6.573 -13.391 1.00 0.00 C ATOM 8 CD2 TYR A 1 15.197 -5.365 -14.823 1.00 0.00 C ATOM 9 CE1 TYR A 1 12.886 -6.950 -14.507 1.00 0.00 C ATOM 10 CE2 TYR A 1 14.444 -5.748 -15.952 1.00 0.00 C ATOM 11 CZ TYR A 1 13.289 -6.550 -15.795 1.00 0.00 C ATOM 12 OH TYR A 1 12.549 -6.954 -16.861 1.00 0.00 O ATOM 0 H1 TYR A 1 17.873 -7.297 -12.545 1.00 0.00 H new ATOM 0 H2 TYR A 1 16.813 -8.516 -12.023 1.00 0.00 H new ATOM 0 H3 TYR A 1 16.400 -7.544 -13.353 1.00 0.00 H new ATOM 0 HA TYR A 1 16.971 -6.182 -10.853 1.00 0.00 H new ATOM 0 HB2 TYR A 1 14.984 -4.832 -11.644 1.00 0.00 H new ATOM 0 HB3 TYR A 1 16.434 -4.760 -12.626 1.00 0.00 H new ATOM 0 HD1 TYR A 1 13.336 -6.885 -12.405 1.00 0.00 H new ATOM 0 HD2 TYR A 1 16.071 -4.742 -14.943 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.994 -7.545 -14.379 1.00 0.00 H new ATOM 0 HE2 TYR A 1 14.749 -5.429 -16.938 1.00 0.00 H new ATOM 0 HH TYR A 1 12.944 -6.602 -17.686 1.00 0.00 H new ATOM 24 N PRO A 2 14.905 -6.645 -9.475 1.00 0.00 N ATOM 25 CA PRO A 2 14.052 -7.215 -8.465 1.00 0.00 C ATOM 26 C PRO A 2 12.582 -7.044 -8.841 1.00 0.00 C ATOM 27 O PRO A 2 11.702 -7.579 -8.181 1.00 0.00 O ATOM 28 CB PRO A 2 14.329 -6.449 -7.165 1.00 0.00 C ATOM 29 CG PRO A 2 14.739 -5.070 -7.667 1.00 0.00 C ATOM 30 CD PRO A 2 15.413 -5.380 -9.000 1.00 0.00 C ATOM 0 HA PRO A 2 14.253 -8.281 -8.359 1.00 0.00 H new ATOM 0 HB2 PRO A 2 13.446 -6.401 -6.528 1.00 0.00 H new ATOM 0 HB3 PRO A 2 15.120 -6.918 -6.580 1.00 0.00 H new ATOM 0 HG2 PRO A 2 13.878 -4.413 -7.792 1.00 0.00 H new ATOM 0 HG3 PRO A 2 15.420 -4.574 -6.975 1.00 0.00 H new ATOM 0 HD2 PRO A 2 15.207 -4.591 -9.723 1.00 0.00 H new ATOM 0 HD3 PRO A 2 16.495 -5.426 -8.878 1.00 0.00 H new ATOM 38 N ALA A 3 12.348 -6.238 -9.885 1.00 0.00 N ATOM 39 CA ALA A 3 11.087 -5.968 -10.534 1.00 0.00 C ATOM 40 C ALA A 3 10.023 -5.363 -9.598 1.00 0.00 C ATOM 41 O ALA A 3 8.829 -5.393 -9.892 1.00 0.00 O ATOM 42 CB ALA A 3 10.678 -7.263 -11.224 1.00 0.00 C ATOM 0 H ALA A 3 13.110 -5.721 -10.324 1.00 0.00 H new ATOM 0 HA ALA A 3 11.192 -5.176 -11.276 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.726 -7.118 -11.735 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.440 -7.545 -11.951 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.575 -8.054 -10.481 1.00 0.00 H new ATOM 48 N LYS A 4 10.495 -4.788 -8.484 1.00 0.00 N ATOM 49 CA LYS A 4 9.735 -4.244 -7.370 1.00 0.00 C ATOM 50 C LYS A 4 10.219 -2.815 -7.078 1.00 0.00 C ATOM 51 O LYS A 4 11.430 -2.589 -7.073 1.00 0.00 O ATOM 52 CB LYS A 4 9.952 -5.152 -6.152 1.00 0.00 C ATOM 53 CG LYS A 4 9.229 -4.662 -4.884 1.00 0.00 C ATOM 54 CD LYS A 4 9.731 -5.363 -3.624 1.00 0.00 C ATOM 55 CE LYS A 4 11.082 -4.785 -3.187 1.00 0.00 C ATOM 56 NZ LYS A 4 11.637 -5.539 -2.042 1.00 0.00 N ATOM 0 H LYS A 4 11.499 -4.687 -8.335 1.00 0.00 H new ATOM 0 HA LYS A 4 8.672 -4.205 -7.606 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.606 -6.157 -6.392 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.020 -5.223 -5.947 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.371 -3.586 -4.780 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.158 -4.833 -4.990 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.003 -5.246 -2.822 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.830 -6.432 -3.811 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.782 -4.817 -4.022 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.961 -3.737 -2.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.551 -5.128 -1.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.977 -5.487 -1.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.773 -6.533 -2.314 1.00 0.00 H new ATOM 70 N PRO A 5 9.301 -1.878 -6.780 1.00 0.00 N ATOM 71 CA PRO A 5 9.601 -0.498 -6.448 1.00 0.00 C ATOM 72 C PRO A 5 10.298 -0.472 -5.101 1.00 0.00 C ATOM 73 O PRO A 5 9.842 -1.100 -4.140 1.00 0.00 O ATOM 74 CB PRO A 5 8.255 0.232 -6.407 1.00 0.00 C ATOM 75 CG PRO A 5 7.254 -0.866 -6.063 1.00 0.00 C ATOM 76 CD PRO A 5 7.873 -2.080 -6.739 1.00 0.00 C ATOM 0 HA PRO A 5 10.260 -0.016 -7.170 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.253 1.024 -5.658 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.024 0.698 -7.365 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.154 -1.005 -4.986 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.259 -0.647 -6.450 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.631 -2.989 -6.189 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.475 -2.202 -7.746 1.00 0.00 H new ATOM 84 N GLU A 6 11.427 0.231 -5.042 1.00 0.00 N ATOM 85 CA GLU A 6 12.160 0.317 -3.795 1.00 0.00 C ATOM 86 C GLU A 6 11.304 0.996 -2.709 1.00 0.00 C ATOM 87 O GLU A 6 10.536 1.918 -3.011 1.00 0.00 O ATOM 88 CB GLU A 6 13.468 1.110 -3.992 1.00 0.00 C ATOM 89 CG GLU A 6 14.594 0.345 -4.704 1.00 0.00 C ATOM 90 CD GLU A 6 15.451 -0.455 -3.711 1.00 0.00 C ATOM 91 OE1 GLU A 6 14.855 -1.261 -2.959 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.689 -0.249 -3.703 1.00 0.00 O ATOM 0 H GLU A 6 11.841 0.736 -5.826 1.00 0.00 H new ATOM 0 HA GLU A 6 12.401 -0.696 -3.474 1.00 0.00 H new ATOM 0 HB2 GLU A 6 13.245 2.012 -4.563 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.830 1.432 -3.016 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.164 -0.332 -5.442 1.00 0.00 H new ATOM 0 HG3 GLU A 6 15.226 1.048 -5.246 1.00 0.00 H new ATOM 99 N ALA A 7 11.442 0.546 -1.453 1.00 0.00 N ATOM 100 CA ALA A 7 10.662 1.042 -0.313 1.00 0.00 C ATOM 101 C ALA A 7 10.788 2.541 -0.115 1.00 0.00 C ATOM 102 O ALA A 7 11.871 3.092 -0.328 1.00 0.00 O ATOM 103 CB ALA A 7 11.077 0.280 0.957 1.00 0.00 C ATOM 0 H ALA A 7 12.108 -0.183 -1.199 1.00 0.00 H new ATOM 0 HA ALA A 7 9.609 0.858 -0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.500 0.646 1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.887 -0.785 0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.139 0.438 1.145 1.00 0.00 H new ATOM 109 N PRO A 8 9.678 3.221 0.253 1.00 0.00 N ATOM 110 CA PRO A 8 9.688 4.644 0.200 1.00 0.00 C ATOM 111 C PRO A 8 10.449 5.166 1.427 1.00 0.00 C ATOM 112 O PRO A 8 10.739 4.436 2.376 1.00 0.00 O ATOM 113 CB PRO A 8 8.223 5.104 0.187 1.00 0.00 C ATOM 114 CG PRO A 8 7.614 4.084 1.106 1.00 0.00 C ATOM 115 CD PRO A 8 8.352 2.805 0.681 1.00 0.00 C ATOM 0 HA PRO A 8 10.187 5.030 -0.689 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.104 6.122 0.558 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.787 5.076 -0.812 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.783 4.325 2.155 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.536 4.000 0.968 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.415 2.099 1.509 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.823 2.301 -0.128 1.00 0.00 H new ATOM 123 N GLY A 9 10.724 6.461 1.421 1.00 0.00 N ATOM 124 CA GLY A 9 11.512 7.106 2.471 1.00 0.00 C ATOM 125 C GLY A 9 12.336 8.289 1.971 1.00 0.00 C ATOM 126 O GLY A 9 13.331 8.638 2.600 1.00 0.00 O ATOM 0 H GLY A 9 10.409 7.099 0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.842 7.447 3.260 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.181 6.370 2.917 1.00 0.00 H new ATOM 130 N GLU A 10 11.919 8.903 0.857 1.00 0.00 N ATOM 131 CA GLU A 10 12.597 10.015 0.189 1.00 0.00 C ATOM 132 C GLU A 10 11.844 11.338 0.394 1.00 0.00 C ATOM 133 O GLU A 10 11.794 12.174 -0.501 1.00 0.00 O ATOM 134 CB GLU A 10 12.834 9.679 -1.298 1.00 0.00 C ATOM 135 CG GLU A 10 11.580 9.518 -2.179 1.00 0.00 C ATOM 136 CD GLU A 10 11.966 9.620 -3.669 1.00 0.00 C ATOM 137 OE1 GLU A 10 12.433 8.600 -4.249 1.00 0.00 O ATOM 138 OE2 GLU A 10 11.819 10.732 -4.224 1.00 0.00 O ATOM 0 H GLU A 10 11.063 8.625 0.378 1.00 0.00 H new ATOM 0 HA GLU A 10 13.576 10.157 0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.455 10.464 -1.730 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.408 8.754 -1.351 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.108 8.555 -1.982 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.849 10.288 -1.930 1.00 0.00 H new ATOM 145 N ASP A 11 11.215 11.504 1.566 1.00 0.00 N ATOM 146 CA ASP A 11 10.381 12.662 1.905 1.00 0.00 C ATOM 147 C ASP A 11 9.031 12.628 1.116 1.00 0.00 C ATOM 148 O ASP A 11 8.472 13.665 0.761 1.00 0.00 O ATOM 149 CB ASP A 11 11.227 13.969 1.836 1.00 0.00 C ATOM 150 CG ASP A 11 12.649 13.845 2.435 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.795 13.149 3.468 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.583 14.486 1.895 1.00 0.00 O ATOM 0 H ASP A 11 11.274 10.820 2.321 1.00 0.00 H new ATOM 0 HA ASP A 11 10.051 12.625 2.943 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.311 14.278 0.794 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.693 14.761 2.361 1.00 0.00 H new ATOM 157 N ALA A 12 8.506 11.405 0.852 1.00 0.00 N ATOM 158 CA ALA A 12 7.230 11.073 0.172 1.00 0.00 C ATOM 159 C ALA A 12 5.987 11.503 1.004 1.00 0.00 C ATOM 160 O ALA A 12 6.034 11.459 2.236 1.00 0.00 O ATOM 161 CB ALA A 12 7.197 9.543 -0.228 1.00 0.00 C ATOM 0 H ALA A 12 9.004 10.560 1.131 1.00 0.00 H new ATOM 0 HA ALA A 12 7.180 11.654 -0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.254 9.317 -0.726 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.025 9.325 -0.903 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.290 8.930 0.669 1.00 0.00 H new ATOM 167 N SER A 13 4.861 11.895 0.367 1.00 0.00 N ATOM 168 CA SER A 13 3.624 12.244 1.100 1.00 0.00 C ATOM 169 C SER A 13 2.920 11.079 1.771 1.00 0.00 C ATOM 170 O SER A 13 3.026 9.928 1.356 1.00 0.00 O ATOM 171 CB SER A 13 2.615 13.038 0.231 1.00 0.00 C ATOM 172 OG SER A 13 1.500 12.237 -0.143 1.00 0.00 O ATOM 0 H SER A 13 4.783 11.977 -0.647 1.00 0.00 H new ATOM 0 HA SER A 13 3.988 12.886 1.902 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.267 13.911 0.783 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.116 13.406 -0.665 1.00 0.00 H new ATOM 0 HG SER A 13 0.883 12.769 -0.688 1.00 0.00 H new ATOM 178 N PRO A 14 2.152 11.367 2.833 1.00 0.00 N ATOM 179 CA PRO A 14 1.681 10.336 3.713 1.00 0.00 C ATOM 180 C PRO A 14 0.575 9.517 3.070 1.00 0.00 C ATOM 181 O PRO A 14 0.465 8.314 3.285 1.00 0.00 O ATOM 182 CB PRO A 14 1.156 11.015 4.997 1.00 0.00 C ATOM 183 CG PRO A 14 1.033 12.465 4.558 1.00 0.00 C ATOM 184 CD PRO A 14 2.291 12.479 3.702 1.00 0.00 C ATOM 0 HA PRO A 14 2.499 9.652 3.940 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.199 10.602 5.315 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.847 10.898 5.832 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.123 12.672 3.995 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.064 13.173 5.386 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.378 13.410 3.142 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.188 12.392 4.316 1.00 0.00 H new ATOM 192 N GLU A 15 -0.239 10.187 2.258 1.00 0.00 N ATOM 193 CA GLU A 15 -1.199 9.517 1.403 1.00 0.00 C ATOM 194 C GLU A 15 -0.477 8.684 0.326 1.00 0.00 C ATOM 195 O GLU A 15 -0.891 7.555 0.070 1.00 0.00 O ATOM 196 CB GLU A 15 -2.145 10.561 0.795 1.00 0.00 C ATOM 197 CG GLU A 15 -3.488 9.913 0.427 1.00 0.00 C ATOM 198 CD GLU A 15 -4.343 10.777 -0.514 1.00 0.00 C ATOM 199 OE1 GLU A 15 -3.792 11.256 -1.530 1.00 0.00 O ATOM 200 OE2 GLU A 15 -5.554 10.929 -0.238 1.00 0.00 O ATOM 0 H GLU A 15 -0.247 11.204 2.179 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.796 8.818 1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.307 11.372 1.505 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.690 11.001 -0.093 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.301 8.949 -0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.051 9.716 1.340 1.00 0.00 H new ATOM 207 N GLU A 16 0.637 9.176 -0.257 1.00 0.00 N ATOM 208 CA GLU A 16 1.470 8.403 -1.196 1.00 0.00 C ATOM 209 C GLU A 16 1.983 7.116 -0.556 1.00 0.00 C ATOM 210 O GLU A 16 1.939 6.057 -1.179 1.00 0.00 O ATOM 211 CB GLU A 16 2.662 9.214 -1.755 1.00 0.00 C ATOM 212 CG GLU A 16 2.229 10.241 -2.811 1.00 0.00 C ATOM 213 CD GLU A 16 3.332 11.230 -3.251 1.00 0.00 C ATOM 214 OE1 GLU A 16 4.188 11.586 -2.401 1.00 0.00 O ATOM 215 OE2 GLU A 16 3.243 11.701 -4.418 1.00 0.00 O ATOM 0 H GLU A 16 0.982 10.121 -0.088 1.00 0.00 H new ATOM 0 HA GLU A 16 0.817 8.155 -2.033 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.163 9.729 -0.936 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.389 8.530 -2.194 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.870 9.706 -3.690 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.387 10.811 -2.418 1.00 0.00 H new ATOM 222 N LEU A 17 2.401 7.200 0.705 1.00 0.00 N ATOM 223 CA LEU A 17 2.868 6.089 1.504 1.00 0.00 C ATOM 224 C LEU A 17 1.875 4.889 1.465 1.00 0.00 C ATOM 225 O LEU A 17 2.317 3.762 1.253 1.00 0.00 O ATOM 226 CB LEU A 17 3.207 6.673 2.908 1.00 0.00 C ATOM 227 CG LEU A 17 4.681 6.932 3.235 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.624 5.830 2.770 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.151 8.234 2.613 1.00 0.00 C ATOM 0 H LEU A 17 2.421 8.085 1.212 1.00 0.00 H new ATOM 0 HA LEU A 17 3.776 5.633 1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.669 7.614 3.018 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.812 5.990 3.660 1.00 0.00 H new ATOM 0 HG LEU A 17 4.720 6.973 4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.648 6.090 3.039 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.350 4.890 3.249 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.550 5.721 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.200 8.397 2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.036 8.183 1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.555 9.059 3.003 1.00 0.00 H new ATOM 241 N SER A 18 0.550 5.110 1.554 1.00 0.00 N ATOM 242 CA SER A 18 -0.505 4.072 1.484 1.00 0.00 C ATOM 243 C SER A 18 -0.479 3.238 0.191 1.00 0.00 C ATOM 244 O SER A 18 -0.147 2.049 0.228 1.00 0.00 O ATOM 245 CB SER A 18 -1.893 4.717 1.655 1.00 0.00 C ATOM 246 OG SER A 18 -2.047 5.271 2.945 1.00 0.00 O ATOM 0 H SER A 18 0.168 6.047 1.681 1.00 0.00 H new ATOM 0 HA SER A 18 -0.299 3.380 2.301 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.029 5.495 0.904 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.667 3.969 1.483 1.00 0.00 H new ATOM 0 HG SER A 18 -2.937 5.675 3.024 1.00 0.00 H new ATOM 252 N ARG A 19 -0.846 3.843 -0.952 1.00 0.00 N ATOM 253 CA ARG A 19 -0.839 3.194 -2.281 1.00 0.00 C ATOM 254 C ARG A 19 0.518 2.553 -2.597 1.00 0.00 C ATOM 255 O ARG A 19 0.569 1.427 -3.094 1.00 0.00 O ATOM 256 CB ARG A 19 -1.275 4.151 -3.412 1.00 0.00 C ATOM 257 CG ARG A 19 -0.715 5.575 -3.294 1.00 0.00 C ATOM 258 CD ARG A 19 -1.768 6.571 -2.795 1.00 0.00 C ATOM 259 NE ARG A 19 -2.478 7.226 -3.908 1.00 0.00 N ATOM 260 CZ ARG A 19 -1.990 8.191 -4.685 1.00 0.00 C ATOM 261 NH1 ARG A 19 -0.784 8.674 -4.509 1.00 0.00 N ATOM 262 NH2 ARG A 19 -2.699 8.679 -5.674 1.00 0.00 N ATOM 0 H ARG A 19 -1.161 4.813 -0.982 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.582 2.398 -2.232 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.963 3.730 -4.367 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.364 4.203 -3.427 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.135 5.574 -2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.342 5.899 -4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.487 6.052 -2.162 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.287 7.328 -2.176 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.429 6.912 -4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.193 8.310 -3.761 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.437 9.413 -5.120 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.636 8.320 -5.856 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.313 9.418 -6.262 1.00 0.00 H new ATOM 276 N TYR A 20 1.607 3.258 -2.278 1.00 0.00 N ATOM 277 CA TYR A 20 2.973 2.790 -2.473 1.00 0.00 C ATOM 278 C TYR A 20 3.262 1.497 -1.699 1.00 0.00 C ATOM 279 O TYR A 20 3.644 0.493 -2.302 1.00 0.00 O ATOM 280 CB TYR A 20 3.942 3.924 -2.149 1.00 0.00 C ATOM 281 CG TYR A 20 5.259 3.720 -2.858 1.00 0.00 C ATOM 282 CD1 TYR A 20 5.401 4.013 -4.230 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.338 3.204 -2.142 1.00 0.00 C ATOM 284 CE1 TYR A 20 6.654 3.860 -4.859 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.597 3.073 -2.755 1.00 0.00 C ATOM 286 CZ TYR A 20 7.768 3.421 -4.109 1.00 0.00 C ATOM 287 OH TYR A 20 9.000 3.320 -4.679 1.00 0.00 O ATOM 0 H TYR A 20 1.557 4.191 -1.868 1.00 0.00 H new ATOM 0 HA TYR A 20 3.114 2.518 -3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.506 4.878 -2.448 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.106 3.972 -1.073 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.550 4.355 -4.800 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.207 2.904 -1.113 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.762 4.078 -5.911 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.437 2.704 -2.185 1.00 0.00 H new ATOM 0 HH TYR A 20 9.526 2.644 -4.203 1.00 0.00 H new ATOM 297 N TYR A 21 3.027 1.485 -0.379 1.00 0.00 N ATOM 298 CA TYR A 21 3.185 0.287 0.447 1.00 0.00 C ATOM 299 C TYR A 21 2.315 -0.885 -0.011 1.00 0.00 C ATOM 300 O TYR A 21 2.809 -2.014 -0.071 1.00 0.00 O ATOM 301 CB TYR A 21 2.880 0.613 1.916 1.00 0.00 C ATOM 302 CG TYR A 21 4.016 1.252 2.693 1.00 0.00 C ATOM 303 CD1 TYR A 21 5.320 0.718 2.622 1.00 0.00 C ATOM 304 CD2 TYR A 21 3.753 2.340 3.546 1.00 0.00 C ATOM 305 CE1 TYR A 21 6.359 1.287 3.378 1.00 0.00 C ATOM 306 CE2 TYR A 21 4.781 2.894 4.330 1.00 0.00 C ATOM 307 CZ TYR A 21 6.090 2.370 4.239 1.00 0.00 C ATOM 308 OH TYR A 21 7.092 2.895 4.992 1.00 0.00 O ATOM 0 H TYR A 21 2.722 2.307 0.143 1.00 0.00 H new ATOM 0 HA TYR A 21 4.223 -0.027 0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.019 1.280 1.951 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.590 -0.308 2.422 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.520 -0.131 1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.756 2.752 3.599 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.362 0.895 3.299 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.571 3.716 4.998 1.00 0.00 H new ATOM 0 HH TYR A 21 6.743 3.636 5.530 1.00 0.00 H new ATOM 318 N ALA A 22 1.046 -0.636 -0.356 1.00 0.00 N ATOM 319 CA ALA A 22 0.150 -1.670 -0.872 1.00 0.00 C ATOM 320 C ALA A 22 0.733 -2.373 -2.119 1.00 0.00 C ATOM 321 O ALA A 22 0.651 -3.597 -2.244 1.00 0.00 O ATOM 322 CB ALA A 22 -1.217 -1.031 -1.151 1.00 0.00 C ATOM 0 H ALA A 22 0.615 0.286 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 22 0.034 -2.455 -0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.900 -1.787 -1.537 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.620 -0.616 -0.227 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.103 -0.235 -1.887 1.00 0.00 H new ATOM 328 N SER A 23 1.394 -1.605 -3.000 1.00 0.00 N ATOM 329 CA SER A 23 2.073 -2.112 -4.200 1.00 0.00 C ATOM 330 C SER A 23 3.205 -3.103 -3.893 1.00 0.00 C ATOM 331 O SER A 23 3.385 -4.084 -4.616 1.00 0.00 O ATOM 332 CB SER A 23 2.646 -0.938 -4.996 1.00 0.00 C ATOM 333 OG SER A 23 2.888 -1.343 -6.325 1.00 0.00 O ATOM 0 H SER A 23 1.472 -0.593 -2.894 1.00 0.00 H new ATOM 0 HA SER A 23 1.321 -2.653 -4.775 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.949 -0.100 -4.981 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.571 -0.591 -4.536 1.00 0.00 H new ATOM 0 HG SER A 23 3.254 -0.590 -6.835 1.00 0.00 H new ATOM 339 N LEU A 24 3.949 -2.884 -2.797 1.00 0.00 N ATOM 340 CA LEU A 24 5.026 -3.775 -2.352 1.00 0.00 C ATOM 341 C LEU A 24 4.483 -5.203 -2.182 1.00 0.00 C ATOM 342 O LEU A 24 4.967 -6.150 -2.814 1.00 0.00 O ATOM 343 CB LEU A 24 5.636 -3.225 -1.041 1.00 0.00 C ATOM 344 CG LEU A 24 7.083 -3.676 -0.757 1.00 0.00 C ATOM 345 CD1 LEU A 24 7.523 -3.141 0.610 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.264 -5.197 -0.739 1.00 0.00 C ATOM 0 H LEU A 24 3.816 -2.075 -2.191 1.00 0.00 H new ATOM 0 HA LEU A 24 5.818 -3.814 -3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.611 -2.136 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.005 -3.533 -0.207 1.00 0.00 H new ATOM 0 HG LEU A 24 7.687 -3.278 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.546 -3.459 0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.475 -2.052 0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.862 -3.531 1.384 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.307 -5.437 -0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.632 -5.629 0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.981 -5.609 -1.708 1.00 0.00 H new ATOM 358 N ARG A 25 3.441 -5.341 -1.349 1.00 0.00 N ATOM 359 CA ARG A 25 2.757 -6.613 -1.109 1.00 0.00 C ATOM 360 C ARG A 25 2.195 -7.187 -2.406 1.00 0.00 C ATOM 361 O ARG A 25 2.311 -8.389 -2.610 1.00 0.00 O ATOM 362 CB ARG A 25 1.649 -6.462 -0.049 1.00 0.00 C ATOM 363 CG ARG A 25 2.175 -6.008 1.323 1.00 0.00 C ATOM 364 CD ARG A 25 2.975 -7.109 2.033 1.00 0.00 C ATOM 365 NE ARG A 25 3.925 -6.547 3.008 1.00 0.00 N ATOM 366 CZ ARG A 25 4.768 -7.232 3.766 1.00 0.00 C ATOM 367 NH1 ARG A 25 4.779 -8.550 3.762 1.00 0.00 N ATOM 368 NH2 ARG A 25 5.622 -6.594 4.536 1.00 0.00 N ATOM 0 H ARG A 25 3.048 -4.563 -0.819 1.00 0.00 H new ATOM 0 HA ARG A 25 3.495 -7.315 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.912 -5.741 -0.404 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.133 -7.415 0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.806 -5.128 1.195 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.336 -5.709 1.951 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.290 -7.787 2.542 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.517 -7.699 1.294 1.00 0.00 H new ATOM 0 HE ARG A 25 3.935 -5.532 3.109 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.129 -9.064 3.167 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.437 -9.056 4.354 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.634 -5.574 4.549 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.272 -7.119 5.121 1.00 0.00 H new ATOM 382 N HIS A 26 1.662 -6.345 -3.297 1.00 0.00 N ATOM 383 CA HIS A 26 1.135 -6.760 -4.596 1.00 0.00 C ATOM 384 C HIS A 26 2.144 -7.571 -5.425 1.00 0.00 C ATOM 385 O HIS A 26 1.821 -8.666 -5.887 1.00 0.00 O ATOM 386 CB HIS A 26 0.643 -5.530 -5.372 1.00 0.00 C ATOM 387 CG HIS A 26 -0.413 -5.880 -6.380 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.627 -6.459 -6.090 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.349 -5.686 -7.734 1.00 0.00 C ATOM 390 CE1 HIS A 26 -2.275 -6.630 -7.254 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.535 -6.186 -8.281 1.00 0.00 N ATOM 0 H HIS A 26 1.585 -5.342 -3.131 1.00 0.00 H new ATOM 0 HA HIS A 26 0.297 -7.431 -4.408 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.245 -4.796 -4.671 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.486 -5.062 -5.880 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.466 -5.231 -8.278 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.258 -7.066 -7.350 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.788 -6.209 -9.269 1.00 0.00 H new ATOM 399 N TYR A 27 3.377 -7.065 -5.572 1.00 0.00 N ATOM 400 CA TYR A 27 4.450 -7.797 -6.247 1.00 0.00 C ATOM 401 C TYR A 27 4.792 -9.095 -5.503 1.00 0.00 C ATOM 402 O TYR A 27 4.713 -10.174 -6.092 1.00 0.00 O ATOM 403 CB TYR A 27 5.680 -6.899 -6.424 1.00 0.00 C ATOM 404 CG TYR A 27 6.847 -7.613 -7.081 1.00 0.00 C ATOM 405 CD1 TYR A 27 6.865 -7.799 -8.477 1.00 0.00 C ATOM 406 CD2 TYR A 27 7.882 -8.146 -6.290 1.00 0.00 C ATOM 407 CE1 TYR A 27 7.898 -8.542 -9.078 1.00 0.00 C ATOM 408 CE2 TYR A 27 8.930 -8.871 -6.886 1.00 0.00 C ATOM 409 CZ TYR A 27 8.929 -9.086 -8.281 1.00 0.00 C ATOM 410 OH TYR A 27 9.873 -9.896 -8.839 1.00 0.00 O ATOM 0 H TYR A 27 3.654 -6.145 -5.229 1.00 0.00 H new ATOM 0 HA TYR A 27 4.101 -8.084 -7.239 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.406 -6.032 -7.026 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.993 -6.525 -5.449 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.084 -7.370 -9.088 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.872 -7.998 -5.220 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.902 -8.696 -10.147 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.733 -9.262 -6.278 1.00 0.00 H new ATOM 0 HH TYR A 27 10.746 -9.453 -8.805 1.00 0.00 H new ATOM 420 N LEU A 28 5.119 -9.004 -4.205 1.00 0.00 N ATOM 421 CA LEU A 28 5.448 -10.162 -3.361 1.00 0.00 C ATOM 422 C LEU A 28 4.383 -11.265 -3.452 1.00 0.00 C ATOM 423 O LEU A 28 4.743 -12.431 -3.593 1.00 0.00 O ATOM 424 CB LEU A 28 5.662 -9.703 -1.902 1.00 0.00 C ATOM 425 CG LEU A 28 7.121 -9.423 -1.484 1.00 0.00 C ATOM 426 CD1 LEU A 28 7.906 -10.717 -1.251 1.00 0.00 C ATOM 427 CD2 LEU A 28 7.889 -8.573 -2.495 1.00 0.00 C ATOM 0 H LEU A 28 5.163 -8.115 -3.707 1.00 0.00 H new ATOM 0 HA LEU A 28 6.375 -10.599 -3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.079 -8.797 -1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.256 -10.467 -1.239 1.00 0.00 H new ATOM 0 HG LEU A 28 7.038 -8.862 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.928 -10.475 -0.959 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.429 -11.294 -0.459 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.921 -11.304 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.907 -8.415 -2.139 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.917 -9.087 -3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.392 -7.610 -2.613 1.00 0.00 H new ATOM 439 N ASN A 29 3.095 -10.905 -3.454 1.00 0.00 N ATOM 440 CA ASN A 29 1.957 -11.809 -3.625 1.00 0.00 C ATOM 441 C ASN A 29 2.009 -12.629 -4.923 1.00 0.00 C ATOM 442 O ASN A 29 1.598 -13.793 -4.908 1.00 0.00 O ATOM 443 CB ASN A 29 0.643 -11.012 -3.564 1.00 0.00 C ATOM 444 CG ASN A 29 0.064 -10.929 -2.159 1.00 0.00 C ATOM 445 OD1 ASN A 29 0.732 -10.689 -1.164 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.225 -11.172 -2.034 1.00 0.00 N ATOM 0 H ASN A 29 2.807 -9.934 -3.331 1.00 0.00 H new ATOM 0 HA ASN A 29 2.008 -12.526 -2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.818 -10.004 -3.939 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.088 -11.476 -4.226 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.659 -11.159 -1.111 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.789 -11.373 -2.860 1.00 0.00 H new ATOM 453 N LEU A 30 2.495 -12.040 -6.026 1.00 0.00 N ATOM 454 CA LEU A 30 2.701 -12.718 -7.309 1.00 0.00 C ATOM 455 C LEU A 30 3.948 -13.618 -7.263 1.00 0.00 C ATOM 456 O LEU A 30 3.930 -14.730 -7.790 1.00 0.00 O ATOM 457 CB LEU A 30 2.769 -11.651 -8.424 1.00 0.00 C ATOM 458 CG LEU A 30 2.465 -12.198 -9.838 1.00 0.00 C ATOM 459 CD1 LEU A 30 1.987 -11.063 -10.750 1.00 0.00 C ATOM 460 CD2 LEU A 30 3.679 -12.873 -10.492 1.00 0.00 C ATOM 0 H LEU A 30 2.761 -11.056 -6.048 1.00 0.00 H new ATOM 0 HA LEU A 30 1.865 -13.384 -7.524 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.061 -10.854 -8.194 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.763 -11.204 -8.425 1.00 0.00 H new ATOM 0 HG LEU A 30 1.687 -12.952 -9.715 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.776 -11.459 -11.743 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.081 -10.620 -10.336 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.764 -10.301 -10.821 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.404 -13.237 -11.482 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.491 -12.152 -10.583 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.005 -13.711 -9.876 1.00 0.00 H new ATOM 472 N VAL A 31 5.008 -13.187 -6.568 1.00 0.00 N ATOM 473 CA VAL A 31 6.276 -13.938 -6.454 1.00 0.00 C ATOM 474 C VAL A 31 6.224 -15.046 -5.385 1.00 0.00 C ATOM 475 O VAL A 31 7.166 -15.821 -5.238 1.00 0.00 O ATOM 476 CB VAL A 31 7.475 -12.980 -6.257 1.00 0.00 C ATOM 477 CG1 VAL A 31 8.824 -13.675 -6.525 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.357 -11.773 -7.199 1.00 0.00 C ATOM 0 H VAL A 31 5.015 -12.301 -6.063 1.00 0.00 H new ATOM 0 HA VAL A 31 6.425 -14.457 -7.401 1.00 0.00 H new ATOM 0 HB VAL A 31 7.448 -12.657 -5.216 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.636 -12.964 -6.374 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.944 -14.513 -5.839 1.00 0.00 H new ATOM 0 HG13 VAL A 31 8.847 -14.040 -7.552 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.208 -11.109 -7.048 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.345 -12.118 -8.233 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.434 -11.234 -6.986 1.00 0.00 H new ATOM 488 N THR A 32 5.094 -15.179 -4.681 1.00 0.00 N ATOM 489 CA THR A 32 4.872 -16.144 -3.594 1.00 0.00 C ATOM 490 C THR A 32 3.680 -17.078 -3.851 1.00 0.00 C ATOM 491 O THR A 32 3.243 -17.804 -2.959 1.00 0.00 O ATOM 492 CB THR A 32 4.795 -15.392 -2.251 1.00 0.00 C ATOM 493 OG1 THR A 32 5.054 -16.261 -1.177 1.00 0.00 O ATOM 494 CG2 THR A 32 3.433 -14.747 -2.018 1.00 0.00 C ATOM 0 H THR A 32 4.276 -14.595 -4.858 1.00 0.00 H new ATOM 0 HA THR A 32 5.725 -16.821 -3.550 1.00 0.00 H new ATOM 0 HB THR A 32 5.551 -14.608 -2.303 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.576 -17.105 -1.316 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.434 -14.231 -1.058 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.228 -14.031 -2.814 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.662 -15.517 -2.015 1.00 0.00 H new ATOM 502 N ARG A 33 3.158 -17.102 -5.090 1.00 0.00 N ATOM 503 CA ARG A 33 2.049 -17.961 -5.539 1.00 0.00 C ATOM 504 C ARG A 33 2.407 -19.448 -5.421 1.00 0.00 C ATOM 505 O ARG A 33 2.816 -20.076 -6.395 1.00 0.00 O ATOM 506 CB ARG A 33 1.662 -17.621 -6.991 1.00 0.00 C ATOM 507 CG ARG A 33 1.188 -16.181 -7.216 1.00 0.00 C ATOM 508 CD ARG A 33 -0.289 -15.932 -6.881 1.00 0.00 C ATOM 509 NE ARG A 33 -0.522 -15.675 -5.447 1.00 0.00 N ATOM 510 CZ ARG A 33 -1.693 -15.765 -4.820 1.00 0.00 C ATOM 511 NH1 ARG A 33 -2.788 -16.129 -5.446 1.00 0.00 N ATOM 512 NH2 ARG A 33 -1.810 -15.473 -3.546 1.00 0.00 N ATOM 0 H ARG A 33 3.511 -16.500 -5.834 1.00 0.00 H new ATOM 0 HA ARG A 33 1.196 -17.769 -4.888 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.522 -17.809 -7.634 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.872 -18.301 -7.309 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.801 -15.513 -6.612 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.360 -15.915 -8.259 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.648 -15.081 -7.460 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.876 -16.797 -7.189 1.00 0.00 H new ATOM 0 HE ARG A 33 0.286 -15.404 -4.886 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.756 -16.352 -6.441 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.670 -16.189 -4.938 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.993 -15.170 -3.015 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.717 -15.549 -3.087 1.00 0.00 H new ATOM 526 N GLN A 34 2.260 -20.003 -4.215 1.00 0.00 N ATOM 527 CA GLN A 34 2.536 -21.403 -3.878 1.00 0.00 C ATOM 528 C GLN A 34 4.007 -21.788 -4.135 1.00 0.00 C ATOM 529 O GLN A 34 4.306 -22.886 -4.598 1.00 0.00 O ATOM 530 CB GLN A 34 1.525 -22.322 -4.599 1.00 0.00 C ATOM 531 CG GLN A 34 0.054 -21.908 -4.406 1.00 0.00 C ATOM 532 CD GLN A 34 -0.376 -21.971 -2.946 1.00 0.00 C ATOM 533 OE1 GLN A 34 -0.544 -20.959 -2.280 1.00 0.00 O ATOM 534 NE2 GLN A 34 -0.548 -23.164 -2.406 1.00 0.00 N ATOM 0 H GLN A 34 1.931 -19.466 -3.412 1.00 0.00 H new ATOM 0 HA GLN A 34 2.398 -21.540 -2.806 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.753 -22.330 -5.665 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.655 -23.342 -4.238 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.088 -20.895 -4.781 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.586 -22.561 -5.000 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.406 -24.003 -2.968 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.823 -23.246 -1.427 1.00 0.00 H new ATOM 543 N ARG A 35 4.939 -20.867 -3.841 1.00 0.00 N ATOM 544 CA ARG A 35 6.379 -21.017 -4.126 1.00 0.00 C ATOM 545 C ARG A 35 7.222 -21.325 -2.885 1.00 0.00 C ATOM 546 O ARG A 35 8.447 -21.305 -2.964 1.00 0.00 O ATOM 547 CB ARG A 35 6.914 -19.782 -4.879 1.00 0.00 C ATOM 548 CG ARG A 35 6.086 -19.383 -6.112 1.00 0.00 C ATOM 549 CD ARG A 35 5.887 -20.522 -7.129 1.00 0.00 C ATOM 550 NE ARG A 35 7.171 -21.039 -7.641 1.00 0.00 N ATOM 551 CZ ARG A 35 7.978 -20.436 -8.508 1.00 0.00 C ATOM 552 NH1 ARG A 35 7.660 -19.287 -9.057 1.00 0.00 N ATOM 553 NH2 ARG A 35 9.133 -20.971 -8.832 1.00 0.00 N ATOM 0 H ARG A 35 4.711 -19.981 -3.391 1.00 0.00 H new ATOM 0 HA ARG A 35 6.477 -21.892 -4.769 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.948 -18.938 -4.190 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.939 -19.979 -5.193 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.109 -19.030 -5.782 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.576 -18.546 -6.610 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.331 -21.334 -6.660 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.283 -20.162 -7.962 1.00 0.00 H new ATOM 0 HE ARG A 35 7.469 -21.951 -7.295 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.776 -18.836 -8.821 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.297 -18.845 -9.720 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.418 -21.858 -8.417 1.00 0.00 H new ATOM 0 HH22 ARG A 35 9.744 -20.499 -9.499 1.00 0.00 H new ATOM 567 N TYR A 36 6.580 -21.618 -1.752 1.00 0.00 N ATOM 568 CA TYR A 36 7.245 -21.931 -0.494 1.00 0.00 C ATOM 569 C TYR A 36 6.324 -22.740 0.431 1.00 0.00 C ATOM 570 O TYR A 36 5.119 -22.806 0.232 1.00 0.00 O ATOM 571 CB TYR A 36 7.686 -20.610 0.158 1.00 0.00 C ATOM 572 CG TYR A 36 8.721 -20.759 1.253 1.00 0.00 C ATOM 573 CD1 TYR A 36 9.907 -21.486 1.016 1.00 0.00 C ATOM 574 CD2 TYR A 36 8.510 -20.142 2.501 1.00 0.00 C ATOM 575 CE1 TYR A 36 10.878 -21.603 2.027 1.00 0.00 C ATOM 576 CE2 TYR A 36 9.479 -20.253 3.511 1.00 0.00 C ATOM 577 CZ TYR A 36 10.667 -20.975 3.276 1.00 0.00 C ATOM 578 OH TYR A 36 11.615 -21.021 4.249 1.00 0.00 O ATOM 0 H TYR A 36 5.562 -21.644 -1.687 1.00 0.00 H new ATOM 0 HA TYR A 36 8.120 -22.553 -0.679 1.00 0.00 H new ATOM 0 HB2 TYR A 36 8.087 -19.955 -0.616 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.808 -20.114 0.572 1.00 0.00 H new ATOM 0 HD1 TYR A 36 10.070 -21.954 0.056 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.603 -19.584 2.681 1.00 0.00 H new ATOM 0 HE1 TYR A 36 11.780 -22.170 1.850 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.314 -19.784 4.470 1.00 0.00 H new ATOM 0 HH TYR A 36 11.298 -20.534 5.038 1.00 0.00 H new HETATM 588 N NH2 A 37 6.862 -23.376 1.457 1.00 0.00 N TER 591 NH2 A 37