USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 287 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= 0.0895 (180deg=0) 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 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 30:sc= -0.0965 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= -0.262 X(o=-0.26,f=-0.04) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0114 X(o=-0.011,f=-0.2) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0736 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -1.898 -4.208 -12.802 1.00 0.00 N ATOM 2 CA TYR A 1 -2.869 -4.920 -11.945 1.00 0.00 C ATOM 3 C TYR A 1 -3.090 -4.151 -10.643 1.00 0.00 C ATOM 4 O TYR A 1 -2.144 -3.514 -10.182 1.00 0.00 O ATOM 5 CB TYR A 1 -2.403 -6.354 -11.658 1.00 0.00 C ATOM 6 CG TYR A 1 -2.900 -7.348 -12.689 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.162 -7.609 -13.863 1.00 0.00 C ATOM 8 CD2 TYR A 1 -4.132 -7.997 -12.476 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.676 -8.490 -14.837 1.00 0.00 C ATOM 10 CE2 TYR A 1 -4.642 -8.884 -13.439 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.929 -9.118 -14.632 1.00 0.00 C ATOM 12 OH TYR A 1 -4.476 -9.923 -15.581 1.00 0.00 O ATOM 0 H1 TYR A 1 -1.298 -4.899 -13.295 1.00 0.00 H new ATOM 0 H2 TYR A 1 -2.409 -3.632 -13.501 1.00 0.00 H new ATOM 0 H3 TYR A 1 -1.303 -3.590 -12.214 1.00 0.00 H new ATOM 0 HA TYR A 1 -3.818 -4.979 -12.479 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.314 -6.379 -11.631 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -2.754 -6.655 -10.671 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.204 -7.134 -14.016 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.687 -7.812 -11.568 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.115 -8.686 -15.739 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -5.582 -9.387 -13.265 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.337 -10.265 -15.263 1.00 0.00 H new ATOM 24 N PRO A 2 -4.309 -4.183 -10.068 1.00 0.00 N ATOM 25 CA PRO A 2 -4.606 -3.591 -8.770 1.00 0.00 C ATOM 26 C PRO A 2 -3.984 -4.418 -7.644 1.00 0.00 C ATOM 27 O PRO A 2 -4.167 -5.632 -7.574 1.00 0.00 O ATOM 28 CB PRO A 2 -6.130 -3.564 -8.649 1.00 0.00 C ATOM 29 CG PRO A 2 -6.622 -4.655 -9.602 1.00 0.00 C ATOM 30 CD PRO A 2 -5.457 -4.932 -10.555 1.00 0.00 C ATOM 0 HA PRO A 2 -4.189 -2.587 -8.689 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.448 -3.761 -7.625 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -6.531 -2.589 -8.925 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.902 -5.555 -9.055 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.506 -4.327 -10.149 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.234 -5.998 -10.588 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.711 -4.628 -11.570 1.00 0.00 H new ATOM 38 N ALA A 3 -3.259 -3.733 -6.762 1.00 0.00 N ATOM 39 CA ALA A 3 -2.611 -4.283 -5.579 1.00 0.00 C ATOM 40 C ALA A 3 -2.106 -3.116 -4.723 1.00 0.00 C ATOM 41 O ALA A 3 -0.913 -2.829 -4.710 1.00 0.00 O ATOM 42 CB ALA A 3 -1.475 -5.235 -5.994 1.00 0.00 C ATOM 0 H ALA A 3 -3.101 -2.730 -6.860 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.314 -4.870 -4.988 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.997 -5.641 -5.103 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.884 -6.051 -6.590 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.739 -4.688 -6.583 1.00 0.00 H new ATOM 48 N LYS A 4 -3.016 -2.391 -4.061 1.00 0.00 N ATOM 49 CA LYS A 4 -2.667 -1.332 -3.109 1.00 0.00 C ATOM 50 C LYS A 4 -3.880 -0.985 -2.228 1.00 0.00 C ATOM 51 O LYS A 4 -4.758 -0.261 -2.694 1.00 0.00 O ATOM 52 CB LYS A 4 -2.097 -0.109 -3.859 1.00 0.00 C ATOM 53 CG LYS A 4 -1.195 0.739 -2.944 1.00 0.00 C ATOM 54 CD LYS A 4 -1.910 1.987 -2.405 1.00 0.00 C ATOM 55 CE LYS A 4 -1.378 3.251 -3.092 1.00 0.00 C ATOM 56 NZ LYS A 4 -2.466 4.223 -3.373 1.00 0.00 N ATOM 0 H LYS A 4 -4.021 -2.524 -4.172 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.883 -1.684 -2.438 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.527 -0.445 -4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.916 0.504 -4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.856 0.129 -2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.306 1.044 -3.497 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.983 1.899 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.761 2.062 -1.328 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.625 3.720 -2.458 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.884 2.978 -4.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.068 5.064 -3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.171 3.783 -3.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.921 4.503 -2.480 1.00 0.00 H new ATOM 70 N PRO A 5 -3.988 -1.538 -1.002 1.00 0.00 N ATOM 71 CA PRO A 5 -5.101 -1.239 -0.104 1.00 0.00 C ATOM 72 C PRO A 5 -5.023 0.205 0.405 1.00 0.00 C ATOM 73 O PRO A 5 -3.961 0.818 0.351 1.00 0.00 O ATOM 74 CB PRO A 5 -4.999 -2.264 1.031 1.00 0.00 C ATOM 75 CG PRO A 5 -3.548 -2.753 1.022 1.00 0.00 C ATOM 76 CD PRO A 5 -2.989 -2.368 -0.346 1.00 0.00 C ATOM 0 HA PRO A 5 -6.065 -1.314 -0.606 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.254 -1.812 1.990 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.691 -3.091 0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.974 -2.289 1.824 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.497 -3.831 1.176 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.049 -1.826 -0.239 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.778 -3.258 -0.940 1.00 0.00 H new ATOM 84 N GLU A 6 -6.136 0.732 0.938 1.00 0.00 N ATOM 85 CA GLU A 6 -6.253 2.118 1.422 1.00 0.00 C ATOM 86 C GLU A 6 -7.262 2.199 2.586 1.00 0.00 C ATOM 87 O GLU A 6 -8.466 2.047 2.387 1.00 0.00 O ATOM 88 CB GLU A 6 -6.631 3.110 0.297 1.00 0.00 C ATOM 89 CG GLU A 6 -6.078 2.755 -1.098 1.00 0.00 C ATOM 90 CD GLU A 6 -6.446 3.768 -2.182 1.00 0.00 C ATOM 91 OE1 GLU A 6 -7.510 3.587 -2.818 1.00 0.00 O ATOM 92 OE2 GLU A 6 -5.613 4.679 -2.408 1.00 0.00 O ATOM 0 H GLU A 6 -6.997 0.197 1.047 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.269 2.415 1.784 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.718 3.170 0.236 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.272 4.102 0.572 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.992 2.677 -1.040 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.453 1.773 -1.388 1.00 0.00 H new ATOM 99 N ALA A 7 -6.760 2.399 3.808 1.00 0.00 N ATOM 100 CA ALA A 7 -7.537 2.521 5.043 1.00 0.00 C ATOM 101 C ALA A 7 -6.844 3.456 6.065 1.00 0.00 C ATOM 102 O ALA A 7 -6.553 3.036 7.188 1.00 0.00 O ATOM 103 CB ALA A 7 -7.797 1.107 5.598 1.00 0.00 C ATOM 0 H ALA A 7 -5.756 2.484 3.970 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.497 2.992 4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.375 1.178 6.519 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.354 0.525 4.864 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.846 0.616 5.804 1.00 0.00 H new ATOM 109 N PRO A 8 -6.549 4.725 5.706 1.00 0.00 N ATOM 110 CA PRO A 8 -5.926 5.661 6.632 1.00 0.00 C ATOM 111 C PRO A 8 -6.894 6.036 7.760 1.00 0.00 C ATOM 112 O PRO A 8 -8.081 6.298 7.533 1.00 0.00 O ATOM 113 CB PRO A 8 -5.497 6.868 5.799 1.00 0.00 C ATOM 114 CG PRO A 8 -6.370 6.823 4.544 1.00 0.00 C ATOM 115 CD PRO A 8 -6.926 5.400 4.471 1.00 0.00 C ATOM 0 HA PRO A 8 -5.059 5.224 7.128 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.645 7.798 6.348 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.439 6.814 5.544 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.176 7.555 4.602 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.787 7.061 3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.010 5.416 4.357 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.522 4.873 3.606 1.00 0.00 H new ATOM 123 N GLY A 9 -6.352 6.057 8.979 1.00 0.00 N ATOM 124 CA GLY A 9 -7.047 6.432 10.207 1.00 0.00 C ATOM 125 C GLY A 9 -6.559 7.787 10.721 1.00 0.00 C ATOM 126 O GLY A 9 -6.394 8.727 9.949 1.00 0.00 O ATOM 0 H GLY A 9 -5.378 5.803 9.142 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.121 6.474 10.023 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.884 5.670 10.969 1.00 0.00 H new ATOM 130 N GLU A 10 -6.324 7.877 12.032 1.00 0.00 N ATOM 131 CA GLU A 10 -5.861 9.097 12.709 1.00 0.00 C ATOM 132 C GLU A 10 -4.419 8.988 13.240 1.00 0.00 C ATOM 133 O GLU A 10 -3.985 9.815 14.038 1.00 0.00 O ATOM 134 CB GLU A 10 -6.883 9.512 13.784 1.00 0.00 C ATOM 135 CG GLU A 10 -7.048 8.486 14.929 1.00 0.00 C ATOM 136 CD GLU A 10 -6.959 9.062 16.356 1.00 0.00 C ATOM 137 OE1 GLU A 10 -6.561 10.239 16.529 1.00 0.00 O ATOM 138 OE2 GLU A 10 -7.319 8.299 17.280 1.00 0.00 O ATOM 0 H GLU A 10 -6.452 7.090 12.668 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.807 9.897 11.971 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.579 10.469 14.209 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.851 9.668 13.308 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.013 7.993 14.815 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.283 7.718 14.818 1.00 0.00 H new ATOM 145 N ASP A 11 -3.669 7.982 12.773 1.00 0.00 N ATOM 146 CA ASP A 11 -2.318 7.650 13.227 1.00 0.00 C ATOM 147 C ASP A 11 -1.493 7.106 12.047 1.00 0.00 C ATOM 148 O ASP A 11 -1.350 5.899 11.862 1.00 0.00 O ATOM 149 CB ASP A 11 -2.406 6.676 14.421 1.00 0.00 C ATOM 150 CG ASP A 11 -1.222 6.847 15.376 1.00 0.00 C ATOM 151 OD1 ASP A 11 -0.078 6.615 14.926 1.00 0.00 O ATOM 152 OD2 ASP A 11 -1.486 7.237 16.538 1.00 0.00 O ATOM 0 H ASP A 11 -4.002 7.355 12.041 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.797 8.539 13.583 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.337 6.845 14.961 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.432 5.650 14.053 1.00 0.00 H new ATOM 157 N ALA A 12 -1.027 8.007 11.174 1.00 0.00 N ATOM 158 CA ALA A 12 -0.220 7.653 10.012 1.00 0.00 C ATOM 159 C ALA A 12 0.672 8.831 9.603 1.00 0.00 C ATOM 160 O ALA A 12 0.183 9.910 9.267 1.00 0.00 O ATOM 161 CB ALA A 12 -1.112 7.153 8.859 1.00 0.00 C ATOM 0 H ALA A 12 -1.203 9.008 11.259 1.00 0.00 H new ATOM 0 HA ALA A 12 0.442 6.827 10.274 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.489 6.895 8.003 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.666 6.272 9.183 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.813 7.938 8.574 1.00 0.00 H new ATOM 167 N SER A 13 1.991 8.619 9.655 1.00 0.00 N ATOM 168 CA SER A 13 3.011 9.575 9.214 1.00 0.00 C ATOM 169 C SER A 13 3.596 9.183 7.852 1.00 0.00 C ATOM 170 O SER A 13 3.195 8.185 7.249 1.00 0.00 O ATOM 171 CB SER A 13 4.104 9.687 10.293 1.00 0.00 C ATOM 172 OG SER A 13 4.092 10.993 10.821 1.00 0.00 O ATOM 0 H SER A 13 2.390 7.752 10.016 1.00 0.00 H new ATOM 0 HA SER A 13 2.548 10.553 9.081 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.928 8.959 11.085 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.081 9.463 9.865 1.00 0.00 H new ATOM 0 HG SER A 13 4.784 11.073 11.510 1.00 0.00 H new ATOM 178 N ALA A 14 4.595 9.942 7.388 1.00 0.00 N ATOM 179 CA ALA A 14 5.347 9.630 6.171 1.00 0.00 C ATOM 180 C ALA A 14 6.002 8.226 6.212 1.00 0.00 C ATOM 181 O ALA A 14 6.281 7.643 5.165 1.00 0.00 O ATOM 182 CB ALA A 14 6.385 10.742 5.941 1.00 0.00 C ATOM 0 H ALA A 14 4.905 10.796 7.851 1.00 0.00 H new ATOM 0 HA ALA A 14 4.654 9.594 5.330 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.955 10.526 5.038 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.875 11.698 5.828 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.062 10.790 6.794 1.00 0.00 H new ATOM 188 N GLU A 15 6.202 7.670 7.417 1.00 0.00 N ATOM 189 CA GLU A 15 6.765 6.338 7.656 1.00 0.00 C ATOM 190 C GLU A 15 5.731 5.212 7.535 1.00 0.00 C ATOM 191 O GLU A 15 6.009 4.187 6.913 1.00 0.00 O ATOM 192 CB GLU A 15 7.376 6.276 9.067 1.00 0.00 C ATOM 193 CG GLU A 15 8.638 5.400 9.070 1.00 0.00 C ATOM 194 CD GLU A 15 9.857 6.093 8.440 1.00 0.00 C ATOM 195 OE1 GLU A 15 9.964 7.332 8.578 1.00 0.00 O ATOM 196 OE2 GLU A 15 10.679 5.363 7.843 1.00 0.00 O ATOM 0 H GLU A 15 5.966 8.156 8.282 1.00 0.00 H new ATOM 0 HA GLU A 15 7.520 6.185 6.885 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.624 7.282 9.407 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.645 5.873 9.769 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.877 5.121 10.096 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.433 4.477 8.528 1.00 0.00 H new ATOM 203 N GLU A 16 4.529 5.406 8.105 1.00 0.00 N ATOM 204 CA GLU A 16 3.410 4.461 7.993 1.00 0.00 C ATOM 205 C GLU A 16 3.146 4.112 6.532 1.00 0.00 C ATOM 206 O GLU A 16 2.882 2.958 6.230 1.00 0.00 O ATOM 207 CB GLU A 16 2.144 5.023 8.669 1.00 0.00 C ATOM 208 CG GLU A 16 1.952 4.470 10.102 1.00 0.00 C ATOM 209 CD GLU A 16 0.832 3.435 10.297 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.041 3.305 9.411 1.00 0.00 O ATOM 211 OE2 GLU A 16 0.922 2.739 11.343 1.00 0.00 O ATOM 0 H GLU A 16 4.307 6.232 8.661 1.00 0.00 H new ATOM 0 HA GLU A 16 3.684 3.544 8.515 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.206 6.111 8.706 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.271 4.774 8.065 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.892 4.019 10.422 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.759 5.311 10.768 1.00 0.00 H new ATOM 218 N LEU A 17 3.350 5.059 5.614 1.00 0.00 N ATOM 219 CA LEU A 17 3.323 4.824 4.177 1.00 0.00 C ATOM 220 C LEU A 17 4.253 3.677 3.738 1.00 0.00 C ATOM 221 O LEU A 17 3.805 2.774 3.037 1.00 0.00 O ATOM 222 CB LEU A 17 3.660 6.142 3.457 1.00 0.00 C ATOM 223 CG LEU A 17 2.672 6.453 2.323 1.00 0.00 C ATOM 224 CD1 LEU A 17 3.007 7.812 1.710 1.00 0.00 C ATOM 225 CD2 LEU A 17 2.690 5.380 1.234 1.00 0.00 C ATOM 0 H LEU A 17 3.542 6.030 5.859 1.00 0.00 H new ATOM 0 HA LEU A 17 2.321 4.499 3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.652 6.960 4.178 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.670 6.084 3.051 1.00 0.00 H new ATOM 0 HG LEU A 17 1.670 6.470 2.753 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.305 8.031 0.905 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.934 8.584 2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.021 7.791 1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.976 5.642 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.690 5.314 0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.417 4.418 1.667 1.00 0.00 H new ATOM 237 N SER A 18 5.522 3.676 4.165 1.00 0.00 N ATOM 238 CA SER A 18 6.475 2.590 3.879 1.00 0.00 C ATOM 239 C SER A 18 6.045 1.271 4.521 1.00 0.00 C ATOM 240 O SER A 18 6.171 0.214 3.898 1.00 0.00 O ATOM 241 CB SER A 18 7.884 2.937 4.374 1.00 0.00 C ATOM 242 OG SER A 18 8.401 4.038 3.662 1.00 0.00 O ATOM 0 H SER A 18 5.921 4.432 4.722 1.00 0.00 H new ATOM 0 HA SER A 18 6.486 2.473 2.795 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.855 3.167 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 18 8.541 2.076 4.251 1.00 0.00 H new ATOM 0 HG SER A 18 9.300 4.248 3.991 1.00 0.00 H new ATOM 248 N ARG A 19 5.494 1.321 5.743 1.00 0.00 N ATOM 249 CA ARG A 19 4.891 0.152 6.399 1.00 0.00 C ATOM 250 C ARG A 19 3.680 -0.379 5.609 1.00 0.00 C ATOM 251 O ARG A 19 3.460 -1.587 5.560 1.00 0.00 O ATOM 252 CB ARG A 19 4.553 0.518 7.860 1.00 0.00 C ATOM 253 CG ARG A 19 4.010 -0.664 8.684 1.00 0.00 C ATOM 254 CD ARG A 19 4.895 -1.003 9.896 1.00 0.00 C ATOM 255 NE ARG A 19 4.659 -2.376 10.385 1.00 0.00 N ATOM 256 CZ ARG A 19 4.967 -3.505 9.757 1.00 0.00 C ATOM 257 NH1 ARG A 19 5.577 -3.500 8.591 1.00 0.00 N ATOM 258 NH2 ARG A 19 4.651 -4.666 10.279 1.00 0.00 N ATOM 0 H ARG A 19 5.454 2.172 6.303 1.00 0.00 H new ATOM 0 HA ARG A 19 5.604 -0.672 6.414 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.449 0.906 8.345 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.816 1.321 7.863 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.004 -0.428 9.030 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.929 -1.541 8.042 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.944 -0.891 9.622 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.698 -0.293 10.699 1.00 0.00 H new ATOM 0 HE ARG A 19 4.214 -2.467 11.298 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.824 -2.615 8.149 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.802 -4.381 8.130 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.165 -4.707 11.175 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.892 -5.528 9.789 1.00 0.00 H new ATOM 272 N TYR A 20 2.937 0.513 4.954 1.00 0.00 N ATOM 273 CA TYR A 20 1.699 0.241 4.233 1.00 0.00 C ATOM 274 C TYR A 20 1.920 -0.279 2.809 1.00 0.00 C ATOM 275 O TYR A 20 1.311 -1.267 2.397 1.00 0.00 O ATOM 276 CB TYR A 20 0.889 1.542 4.207 1.00 0.00 C ATOM 277 CG TYR A 20 -0.577 1.322 4.014 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.260 0.501 4.931 1.00 0.00 C ATOM 279 CD2 TYR A 20 -1.258 1.970 2.971 1.00 0.00 C ATOM 280 CE1 TYR A 20 -2.630 0.271 4.775 1.00 0.00 C ATOM 281 CE2 TYR A 20 -2.640 1.775 2.838 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.312 0.899 3.723 1.00 0.00 C ATOM 283 OH TYR A 20 -4.622 0.615 3.570 1.00 0.00 O ATOM 0 H TYR A 20 3.199 1.498 4.911 1.00 0.00 H new ATOM 0 HA TYR A 20 1.166 -0.557 4.751 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.049 2.080 5.141 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.263 2.178 3.405 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.726 0.049 5.754 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.725 2.609 2.282 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.156 -0.382 5.456 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.189 2.291 2.064 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.015 0.404 4.443 1.00 0.00 H new ATOM 293 N TYR A 21 2.844 0.338 2.070 1.00 0.00 N ATOM 294 CA TYR A 21 3.307 -0.123 0.760 1.00 0.00 C ATOM 295 C TYR A 21 3.851 -1.557 0.813 1.00 0.00 C ATOM 296 O TYR A 21 3.708 -2.310 -0.147 1.00 0.00 O ATOM 297 CB TYR A 21 4.376 0.846 0.233 1.00 0.00 C ATOM 298 CG TYR A 21 3.870 1.790 -0.839 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.849 2.709 -0.541 1.00 0.00 C ATOM 300 CD2 TYR A 21 4.425 1.751 -2.132 1.00 0.00 C ATOM 301 CE1 TYR A 21 2.412 3.624 -1.520 1.00 0.00 C ATOM 302 CE2 TYR A 21 3.985 2.653 -3.117 1.00 0.00 C ATOM 303 CZ TYR A 21 2.993 3.606 -2.805 1.00 0.00 C ATOM 304 OH TYR A 21 2.613 4.525 -3.732 1.00 0.00 O ATOM 0 H TYR A 21 3.304 1.196 2.375 1.00 0.00 H new ATOM 0 HA TYR A 21 2.455 -0.136 0.080 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.764 1.432 1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 21 5.210 0.270 -0.168 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.398 2.714 0.440 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.191 1.027 -2.368 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.635 4.337 -1.287 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.406 2.616 -4.111 1.00 0.00 H new ATOM 0 HH TYR A 21 3.109 4.375 -4.564 1.00 0.00 H new ATOM 314 N ALA A 22 4.414 -1.960 1.955 1.00 0.00 N ATOM 315 CA ALA A 22 4.853 -3.325 2.230 1.00 0.00 C ATOM 316 C ALA A 22 3.710 -4.283 2.636 1.00 0.00 C ATOM 317 O ALA A 22 3.960 -5.468 2.855 1.00 0.00 O ATOM 318 CB ALA A 22 5.976 -3.250 3.274 1.00 0.00 C ATOM 0 H ALA A 22 4.581 -1.324 2.735 1.00 0.00 H new ATOM 0 HA ALA A 22 5.230 -3.769 1.309 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.328 -4.256 3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.801 -2.658 2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.597 -2.783 4.183 1.00 0.00 H new ATOM 324 N SER A 23 2.456 -3.814 2.684 1.00 0.00 N ATOM 325 CA SER A 23 1.270 -4.635 2.952 1.00 0.00 C ATOM 326 C SER A 23 0.560 -5.075 1.665 1.00 0.00 C ATOM 327 O SER A 23 -0.096 -6.119 1.643 1.00 0.00 O ATOM 328 CB SER A 23 0.308 -3.861 3.864 1.00 0.00 C ATOM 329 OG SER A 23 -0.154 -4.713 4.889 1.00 0.00 O ATOM 0 H SER A 23 2.234 -2.830 2.534 1.00 0.00 H new ATOM 0 HA SER A 23 1.599 -5.545 3.453 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.814 -2.997 4.295 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.534 -3.481 3.285 1.00 0.00 H new ATOM 0 HG SER A 23 -0.767 -4.220 5.473 1.00 0.00 H new ATOM 335 N LEU A 24 0.745 -4.338 0.557 1.00 0.00 N ATOM 336 CA LEU A 24 0.182 -4.718 -0.737 1.00 0.00 C ATOM 337 C LEU A 24 0.788 -6.024 -1.239 1.00 0.00 C ATOM 338 O LEU A 24 0.046 -6.900 -1.671 1.00 0.00 O ATOM 339 CB LEU A 24 0.295 -3.569 -1.753 1.00 0.00 C ATOM 340 CG LEU A 24 1.623 -3.409 -2.540 1.00 0.00 C ATOM 341 CD1 LEU A 24 1.763 -4.341 -3.763 1.00 0.00 C ATOM 342 CD2 LEU A 24 1.811 -1.959 -3.017 1.00 0.00 C ATOM 0 H LEU A 24 1.284 -3.472 0.538 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.884 -4.905 -0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.509 -3.687 -2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.110 -2.636 -1.221 1.00 0.00 H new ATOM 0 HG LEU A 24 2.395 -3.693 -1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.721 -4.159 -4.251 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.713 -5.380 -3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.954 -4.143 -4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.749 -1.875 -3.565 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.983 -1.680 -3.669 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.834 -1.292 -2.155 1.00 0.00 H new ATOM 354 N ARG A 25 2.121 -6.177 -1.128 1.00 0.00 N ATOM 355 CA ARG A 25 2.848 -7.372 -1.581 1.00 0.00 C ATOM 356 C ARG A 25 2.391 -8.627 -0.841 1.00 0.00 C ATOM 357 O ARG A 25 2.532 -9.732 -1.360 1.00 0.00 O ATOM 358 CB ARG A 25 4.372 -7.181 -1.432 1.00 0.00 C ATOM 359 CG ARG A 25 5.036 -6.675 -2.723 1.00 0.00 C ATOM 360 CD ARG A 25 6.567 -6.849 -2.676 1.00 0.00 C ATOM 361 NE ARG A 25 7.035 -7.923 -3.578 1.00 0.00 N ATOM 362 CZ ARG A 25 7.204 -7.838 -4.895 1.00 0.00 C ATOM 363 NH1 ARG A 25 7.002 -6.715 -5.549 1.00 0.00 N ATOM 364 NH2 ARG A 25 7.588 -8.888 -5.586 1.00 0.00 N ATOM 0 H ARG A 25 2.727 -5.467 -0.717 1.00 0.00 H new ATOM 0 HA ARG A 25 2.618 -7.508 -2.638 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.568 -6.474 -0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.826 -8.129 -1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.633 -7.218 -3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.793 -5.623 -2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.046 -5.910 -2.953 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.874 -7.075 -1.655 1.00 0.00 H new ATOM 0 HE ARG A 25 7.250 -8.822 -3.146 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.707 -5.878 -5.046 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.140 -6.681 -6.559 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.758 -9.775 -5.113 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.716 -8.815 -6.595 1.00 0.00 H new ATOM 378 N HIS A 26 1.819 -8.445 0.350 1.00 0.00 N ATOM 379 CA HIS A 26 1.254 -9.508 1.155 1.00 0.00 C ATOM 380 C HIS A 26 -0.136 -9.903 0.644 1.00 0.00 C ATOM 381 O HIS A 26 -0.334 -11.054 0.255 1.00 0.00 O ATOM 382 CB HIS A 26 1.239 -9.051 2.619 1.00 0.00 C ATOM 383 CG HIS A 26 1.164 -10.194 3.594 1.00 0.00 C ATOM 384 ND1 HIS A 26 0.467 -10.189 4.778 1.00 0.00 N ATOM 385 CD2 HIS A 26 1.810 -11.397 3.492 1.00 0.00 C ATOM 386 CE1 HIS A 26 0.691 -11.372 5.377 1.00 0.00 C ATOM 387 NE2 HIS A 26 1.499 -12.138 4.631 1.00 0.00 N ATOM 0 H HIS A 26 1.738 -7.526 0.786 1.00 0.00 H new ATOM 0 HA HIS A 26 1.865 -10.407 1.079 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.138 -8.468 2.820 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.388 -8.389 2.778 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.445 -11.714 2.678 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.276 -11.665 6.330 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.823 -13.079 4.853 1.00 0.00 H new ATOM 395 N TYR A 27 -1.071 -8.942 0.576 1.00 0.00 N ATOM 396 CA TYR A 27 -2.403 -9.140 -0.010 1.00 0.00 C ATOM 397 C TYR A 27 -2.330 -9.705 -1.437 1.00 0.00 C ATOM 398 O TYR A 27 -3.092 -10.609 -1.769 1.00 0.00 O ATOM 399 CB TYR A 27 -3.214 -7.830 0.045 1.00 0.00 C ATOM 400 CG TYR A 27 -4.190 -7.618 -1.107 1.00 0.00 C ATOM 401 CD1 TYR A 27 -5.145 -8.604 -1.433 1.00 0.00 C ATOM 402 CD2 TYR A 27 -4.091 -6.458 -1.901 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.951 -8.465 -2.576 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.946 -6.282 -3.007 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.866 -7.294 -3.355 1.00 0.00 C ATOM 406 OH TYR A 27 -6.709 -7.122 -4.406 1.00 0.00 O ATOM 0 H TYR A 27 -0.920 -7.997 0.930 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.923 -9.888 0.589 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.772 -7.807 0.981 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.518 -6.992 0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.257 -9.472 -0.800 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.358 -5.702 -1.661 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.634 -9.254 -2.856 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.897 -5.373 -3.588 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.521 -6.263 -4.839 1.00 0.00 H new ATOM 416 N LEU A 28 -1.397 -9.234 -2.269 1.00 0.00 N ATOM 417 CA LEU A 28 -1.179 -9.781 -3.609 1.00 0.00 C ATOM 418 C LEU A 28 -1.025 -11.310 -3.547 1.00 0.00 C ATOM 419 O LEU A 28 -1.681 -12.028 -4.299 1.00 0.00 O ATOM 420 CB LEU A 28 -0.007 -9.031 -4.293 1.00 0.00 C ATOM 421 CG LEU A 28 1.169 -9.881 -4.817 1.00 0.00 C ATOM 422 CD1 LEU A 28 0.793 -10.632 -6.100 1.00 0.00 C ATOM 423 CD2 LEU A 28 2.411 -9.013 -5.050 1.00 0.00 C ATOM 0 H LEU A 28 -0.772 -8.463 -2.032 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.050 -9.613 -4.243 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.413 -8.464 -5.131 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.391 -8.307 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 28 1.402 -10.621 -4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.645 -11.220 -6.440 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.049 -11.295 -5.900 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.515 -9.915 -6.873 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.226 -9.636 -5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.183 -8.241 -5.785 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.709 -8.544 -4.112 1.00 0.00 H new ATOM 435 N ASN A 29 -0.214 -11.816 -2.610 1.00 0.00 N ATOM 436 CA ASN A 29 0.010 -13.247 -2.459 1.00 0.00 C ATOM 437 C ASN A 29 -1.266 -13.978 -2.031 1.00 0.00 C ATOM 438 O ASN A 29 -1.480 -15.114 -2.439 1.00 0.00 O ATOM 439 CB ASN A 29 1.169 -13.493 -1.477 1.00 0.00 C ATOM 440 CG ASN A 29 2.180 -14.496 -2.012 1.00 0.00 C ATOM 441 OD1 ASN A 29 1.870 -15.437 -2.730 1.00 0.00 O ATOM 442 ND2 ASN A 29 3.441 -14.315 -1.679 1.00 0.00 N ATOM 0 H ASN A 29 0.300 -11.243 -1.941 1.00 0.00 H new ATOM 0 HA ASN A 29 0.289 -13.659 -3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.673 -12.549 -1.270 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.769 -13.855 -0.530 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.156 -14.958 -2.019 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.703 -13.532 -1.081 1.00 0.00 H new ATOM 449 N LEU A 30 -2.155 -13.299 -1.295 1.00 0.00 N ATOM 450 CA LEU A 30 -3.475 -13.788 -0.899 1.00 0.00 C ATOM 451 C LEU A 30 -4.450 -13.980 -2.080 1.00 0.00 C ATOM 452 O LEU A 30 -5.540 -14.514 -1.880 1.00 0.00 O ATOM 453 CB LEU A 30 -4.085 -12.834 0.157 1.00 0.00 C ATOM 454 CG LEU A 30 -4.167 -13.401 1.582 1.00 0.00 C ATOM 455 CD1 LEU A 30 -4.755 -12.326 2.517 1.00 0.00 C ATOM 456 CD2 LEU A 30 -4.963 -14.716 1.664 1.00 0.00 C ATOM 0 H LEU A 30 -1.964 -12.359 -0.948 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.327 -14.781 -0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.493 -11.919 0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.089 -12.556 -0.165 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.157 -13.655 1.902 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.817 -12.720 3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.113 -11.446 2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.752 -12.051 2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.984 -15.065 2.696 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.982 -14.546 1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.487 -15.469 1.036 1.00 0.00 H new ATOM 468 N VAL A 31 -4.070 -13.567 -3.297 1.00 0.00 N ATOM 469 CA VAL A 31 -4.794 -13.816 -4.555 1.00 0.00 C ATOM 470 C VAL A 31 -4.084 -14.881 -5.408 1.00 0.00 C ATOM 471 O VAL A 31 -4.676 -15.440 -6.332 1.00 0.00 O ATOM 472 CB VAL A 31 -4.955 -12.474 -5.304 1.00 0.00 C ATOM 473 CG1 VAL A 31 -5.463 -12.606 -6.746 1.00 0.00 C ATOM 474 CG2 VAL A 31 -5.921 -11.554 -4.544 1.00 0.00 C ATOM 0 H VAL A 31 -3.216 -13.028 -3.440 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.784 -14.218 -4.339 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.949 -12.057 -5.351 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.546 -11.616 -7.195 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.763 -13.209 -7.325 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.441 -13.087 -6.745 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.026 -10.612 -5.082 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.895 -12.036 -4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.529 -11.360 -3.546 1.00 0.00 H new ATOM 484 N THR A 32 -2.824 -15.193 -5.092 1.00 0.00 N ATOM 485 CA THR A 32 -2.014 -16.177 -5.811 1.00 0.00 C ATOM 486 C THR A 32 -2.409 -17.595 -5.376 1.00 0.00 C ATOM 487 O THR A 32 -3.250 -17.790 -4.498 1.00 0.00 O ATOM 488 CB THR A 32 -0.510 -15.885 -5.599 1.00 0.00 C ATOM 489 OG1 THR A 32 -0.262 -14.502 -5.696 1.00 0.00 O ATOM 490 CG2 THR A 32 0.387 -16.525 -6.668 1.00 0.00 C ATOM 0 H THR A 32 -2.329 -14.759 -4.313 1.00 0.00 H new ATOM 0 HA THR A 32 -2.204 -16.103 -6.882 1.00 0.00 H new ATOM 0 HB THR A 32 -0.279 -16.295 -4.616 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.693 -14.330 -5.558 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.429 -16.282 -6.461 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.257 -17.607 -6.652 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.113 -16.141 -7.651 1.00 0.00 H new ATOM 498 N ARG A 33 -1.793 -18.624 -5.973 1.00 0.00 N ATOM 499 CA ARG A 33 -2.044 -20.013 -5.575 1.00 0.00 C ATOM 500 C ARG A 33 -1.712 -20.279 -4.102 1.00 0.00 C ATOM 501 O ARG A 33 -2.405 -21.073 -3.479 1.00 0.00 O ATOM 502 CB ARG A 33 -1.315 -20.981 -6.526 1.00 0.00 C ATOM 503 CG ARG A 33 -2.329 -21.658 -7.458 1.00 0.00 C ATOM 504 CD ARG A 33 -1.624 -22.523 -8.511 1.00 0.00 C ATOM 505 NE ARG A 33 -2.334 -23.796 -8.730 1.00 0.00 N ATOM 506 CZ ARG A 33 -1.936 -24.790 -9.513 1.00 0.00 C ATOM 507 NH1 ARG A 33 -0.863 -24.688 -10.263 1.00 0.00 N ATOM 508 NH2 ARG A 33 -2.609 -25.917 -9.552 1.00 0.00 N ATOM 0 H ARG A 33 -1.119 -18.520 -6.731 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.115 -20.194 -5.665 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.574 -20.439 -7.113 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.777 -21.734 -5.950 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.009 -22.276 -6.872 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.935 -20.899 -7.953 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.561 -21.974 -9.451 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.602 -22.726 -8.191 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.215 -23.925 -8.232 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.313 -23.829 -10.253 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.579 -25.468 -10.856 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.444 -26.033 -8.978 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.297 -26.677 -10.157 1.00 0.00 H new ATOM 522 N GLN A 34 -0.719 -19.570 -3.544 1.00 0.00 N ATOM 523 CA GLN A 34 -0.155 -19.761 -2.204 1.00 0.00 C ATOM 524 C GLN A 34 0.302 -21.205 -1.964 1.00 0.00 C ATOM 525 O GLN A 34 1.442 -21.548 -2.263 1.00 0.00 O ATOM 526 CB GLN A 34 -1.134 -19.265 -1.116 1.00 0.00 C ATOM 527 CG GLN A 34 -1.191 -17.738 -1.009 1.00 0.00 C ATOM 528 CD GLN A 34 -0.901 -17.272 0.413 1.00 0.00 C ATOM 529 OE1 GLN A 34 -1.771 -17.175 1.265 1.00 0.00 O ATOM 530 NE2 GLN A 34 0.354 -17.024 0.737 1.00 0.00 N ATOM 0 H GLN A 34 -0.265 -18.807 -4.045 1.00 0.00 H new ATOM 0 HA GLN A 34 0.744 -19.149 -2.137 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.132 -19.645 -1.333 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.837 -19.680 -0.153 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.467 -17.296 -1.694 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.176 -17.386 -1.316 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.088 -17.102 0.033 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.590 -16.754 1.692 1.00 0.00 H new ATOM 539 N ARG A 35 -0.589 -22.038 -1.420 1.00 0.00 N ATOM 540 CA ARG A 35 -0.387 -23.459 -1.161 1.00 0.00 C ATOM 541 C ARG A 35 -1.038 -24.311 -2.257 1.00 0.00 C ATOM 542 O ARG A 35 -1.867 -23.848 -3.035 1.00 0.00 O ATOM 543 CB ARG A 35 -0.937 -23.804 0.236 1.00 0.00 C ATOM 544 CG ARG A 35 -2.414 -23.396 0.405 1.00 0.00 C ATOM 545 CD ARG A 35 -3.136 -24.258 1.448 1.00 0.00 C ATOM 546 NE ARG A 35 -4.527 -24.524 1.035 1.00 0.00 N ATOM 547 CZ ARG A 35 -5.260 -25.590 1.339 1.00 0.00 C ATOM 548 NH1 ARG A 35 -4.817 -26.531 2.140 1.00 0.00 N ATOM 549 NH2 ARG A 35 -6.461 -25.738 0.832 1.00 0.00 N ATOM 0 H ARG A 35 -1.516 -21.720 -1.136 1.00 0.00 H new ATOM 0 HA ARG A 35 0.679 -23.685 -1.178 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.837 -24.876 0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.336 -23.302 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.468 -22.348 0.701 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.926 -23.483 -0.554 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.604 -25.200 1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.129 -23.751 2.413 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.974 -23.814 0.454 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.885 -26.456 2.549 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.404 -27.337 2.354 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.838 -25.032 0.200 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.017 -26.559 1.070 1.00 0.00 H new ATOM 563 N TYR A 36 -0.695 -25.594 -2.280 1.00 0.00 N ATOM 564 CA TYR A 36 -1.248 -26.557 -3.225 1.00 0.00 C ATOM 565 C TYR A 36 -2.227 -27.517 -2.530 1.00 0.00 C ATOM 566 O TYR A 36 -2.179 -27.737 -1.326 1.00 0.00 O ATOM 567 CB TYR A 36 -0.069 -27.264 -3.899 1.00 0.00 C ATOM 568 CG TYR A 36 -0.477 -28.316 -4.906 1.00 0.00 C ATOM 569 CD1 TYR A 36 -0.794 -27.944 -6.226 1.00 0.00 C ATOM 570 CD2 TYR A 36 -0.584 -29.659 -4.500 1.00 0.00 C ATOM 571 CE1 TYR A 36 -1.218 -28.924 -7.145 1.00 0.00 C ATOM 572 CE2 TYR A 36 -1.021 -30.638 -5.409 1.00 0.00 C ATOM 573 CZ TYR A 36 -1.340 -30.269 -6.735 1.00 0.00 C ATOM 574 OH TYR A 36 -1.793 -31.202 -7.615 1.00 0.00 O ATOM 0 H TYR A 36 -0.017 -25.999 -1.635 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.844 -26.062 -3.992 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.551 -26.519 -4.398 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.549 -27.730 -3.132 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.713 -26.912 -6.533 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.330 -29.938 -3.488 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.450 -28.646 -8.163 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.112 -31.667 -5.095 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.818 -32.079 -7.178 1.00 0.00 H new HETATM 584 N NH2 A 37 -3.134 -28.127 -3.276 1.00 0.00 N TER 587 NH2 A 37