USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=11 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+ 140:sc= 0.148 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 155:sc= -0.402 (180deg=-1.23) 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 180:sc= 0 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= -0.153 X(o=-0.15,f=-0.093) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00507 X(o=-0.0051,f=-0.28) USER MOD Single : A 32 THR OG1 : rot 179:sc= -0.389 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.699 -8.503 -9.396 1.00 0.00 N ATOM 2 CA TYR A 1 -9.272 -8.531 -7.979 1.00 0.00 C ATOM 3 C TYR A 1 -9.621 -7.208 -7.293 1.00 0.00 C ATOM 4 O TYR A 1 -9.830 -6.227 -8.006 1.00 0.00 O ATOM 5 CB TYR A 1 -7.771 -8.839 -7.871 1.00 0.00 C ATOM 6 CG TYR A 1 -7.476 -10.322 -7.959 1.00 0.00 C ATOM 7 CD1 TYR A 1 -7.710 -11.143 -6.836 1.00 0.00 C ATOM 8 CD2 TYR A 1 -6.985 -10.887 -9.154 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.454 -12.523 -6.906 1.00 0.00 C ATOM 10 CE2 TYR A 1 -6.742 -12.274 -9.230 1.00 0.00 C ATOM 11 CZ TYR A 1 -6.980 -13.093 -8.102 1.00 0.00 C ATOM 12 OH TYR A 1 -6.782 -14.438 -8.154 1.00 0.00 O ATOM 0 H1 TYR A 1 -8.975 -8.960 -9.986 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.600 -9.012 -9.497 1.00 0.00 H new ATOM 0 H3 TYR A 1 -9.823 -7.517 -9.702 1.00 0.00 H new ATOM 0 HA TYR A 1 -9.810 -9.328 -7.466 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.238 -8.318 -8.666 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -7.391 -8.452 -6.926 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -8.087 -10.710 -5.921 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -6.795 -10.258 -10.011 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.621 -13.147 -6.041 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -6.375 -12.710 -10.148 1.00 0.00 H new ATOM 0 HH TYR A 1 -6.454 -14.686 -9.044 1.00 0.00 H new ATOM 24 N PRO A 2 -9.729 -7.174 -5.948 1.00 0.00 N ATOM 25 CA PRO A 2 -9.949 -5.941 -5.199 1.00 0.00 C ATOM 26 C PRO A 2 -8.690 -5.068 -5.176 1.00 0.00 C ATOM 27 O PRO A 2 -7.566 -5.578 -5.163 1.00 0.00 O ATOM 28 CB PRO A 2 -10.345 -6.375 -3.783 1.00 0.00 C ATOM 29 CG PRO A 2 -9.826 -7.806 -3.629 1.00 0.00 C ATOM 30 CD PRO A 2 -9.555 -8.306 -5.047 1.00 0.00 C ATOM 0 HA PRO A 2 -10.726 -5.333 -5.662 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.905 -5.716 -3.034 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.426 -6.334 -3.649 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.918 -7.830 -3.026 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.560 -8.436 -3.126 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.545 -8.708 -5.126 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.240 -9.113 -5.307 1.00 0.00 H new ATOM 38 N ALA A 3 -8.882 -3.747 -5.113 1.00 0.00 N ATOM 39 CA ALA A 3 -7.782 -2.795 -5.004 1.00 0.00 C ATOM 40 C ALA A 3 -7.321 -2.680 -3.541 1.00 0.00 C ATOM 41 O ALA A 3 -8.012 -3.123 -2.617 1.00 0.00 O ATOM 42 CB ALA A 3 -8.222 -1.455 -5.609 1.00 0.00 C ATOM 0 H ALA A 3 -9.804 -3.312 -5.136 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.915 -3.140 -5.568 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.406 -0.736 -5.532 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.483 -1.597 -6.658 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.090 -1.079 -5.067 1.00 0.00 H new ATOM 48 N LYS A 4 -6.107 -2.171 -3.313 1.00 0.00 N ATOM 49 CA LYS A 4 -5.605 -1.889 -1.964 1.00 0.00 C ATOM 50 C LYS A 4 -6.003 -0.475 -1.496 1.00 0.00 C ATOM 51 O LYS A 4 -6.655 0.248 -2.246 1.00 0.00 O ATOM 52 CB LYS A 4 -4.094 -2.189 -1.913 1.00 0.00 C ATOM 53 CG LYS A 4 -3.846 -3.427 -1.027 1.00 0.00 C ATOM 54 CD LYS A 4 -4.068 -4.761 -1.767 1.00 0.00 C ATOM 55 CE LYS A 4 -5.148 -5.636 -1.117 1.00 0.00 C ATOM 56 NZ LYS A 4 -6.523 -5.216 -1.486 1.00 0.00 N ATOM 0 H LYS A 4 -5.446 -1.943 -4.055 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.078 -2.550 -1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.713 -2.366 -2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.555 -1.329 -1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.824 -3.395 -0.648 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.508 -3.385 -0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.349 -4.555 -2.800 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.129 -5.314 -1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.997 -6.674 -1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.039 -5.596 -0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.169 -6.027 -1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.836 -4.454 -0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.529 -4.872 -2.468 1.00 0.00 H new ATOM 70 N PRO A 5 -5.728 -0.113 -0.226 1.00 0.00 N ATOM 71 CA PRO A 5 -5.974 1.232 0.263 1.00 0.00 C ATOM 72 C PRO A 5 -4.876 2.191 -0.201 1.00 0.00 C ATOM 73 O PRO A 5 -3.762 1.786 -0.528 1.00 0.00 O ATOM 74 CB PRO A 5 -5.998 1.113 1.781 1.00 0.00 C ATOM 75 CG PRO A 5 -5.131 -0.106 2.099 1.00 0.00 C ATOM 76 CD PRO A 5 -5.122 -0.929 0.817 1.00 0.00 C ATOM 0 HA PRO A 5 -6.910 1.638 -0.120 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.602 2.012 2.253 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.015 0.980 2.150 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.122 0.191 2.384 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.543 -0.677 2.931 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.103 -1.206 0.545 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.679 -1.856 0.952 1.00 0.00 H new ATOM 84 N GLU A 6 -5.193 3.486 -0.175 1.00 0.00 N ATOM 85 CA GLU A 6 -4.361 4.552 -0.718 1.00 0.00 C ATOM 86 C GLU A 6 -4.404 5.722 0.268 1.00 0.00 C ATOM 87 O GLU A 6 -5.478 6.265 0.527 1.00 0.00 O ATOM 88 CB GLU A 6 -4.850 4.999 -2.111 1.00 0.00 C ATOM 89 CG GLU A 6 -5.310 3.882 -3.072 1.00 0.00 C ATOM 90 CD GLU A 6 -4.193 2.933 -3.549 1.00 0.00 C ATOM 91 OE1 GLU A 6 -3.038 3.402 -3.672 1.00 0.00 O ATOM 92 OE2 GLU A 6 -4.506 1.763 -3.868 1.00 0.00 O ATOM 0 H GLU A 6 -6.061 3.828 0.237 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.340 4.192 -0.845 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.679 5.694 -1.975 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.045 5.553 -2.593 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.081 3.292 -2.577 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.773 4.342 -3.945 1.00 0.00 H new ATOM 99 N ALA A 7 -3.239 6.074 0.820 1.00 0.00 N ATOM 100 CA ALA A 7 -3.021 7.085 1.860 1.00 0.00 C ATOM 101 C ALA A 7 -3.410 6.570 3.267 1.00 0.00 C ATOM 102 O ALA A 7 -4.237 5.665 3.395 1.00 0.00 O ATOM 103 CB ALA A 7 -3.728 8.405 1.490 1.00 0.00 C ATOM 0 H ALA A 7 -2.366 5.632 0.534 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.952 7.292 1.910 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.555 9.143 2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.331 8.778 0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.799 8.228 1.389 1.00 0.00 H new ATOM 109 N PRO A 8 -2.812 7.111 4.346 1.00 0.00 N ATOM 110 CA PRO A 8 -3.178 6.748 5.706 1.00 0.00 C ATOM 111 C PRO A 8 -4.529 7.370 6.073 1.00 0.00 C ATOM 112 O PRO A 8 -4.835 8.496 5.679 1.00 0.00 O ATOM 113 CB PRO A 8 -2.037 7.251 6.594 1.00 0.00 C ATOM 114 CG PRO A 8 -1.333 8.341 5.782 1.00 0.00 C ATOM 115 CD PRO A 8 -1.821 8.170 4.343 1.00 0.00 C ATOM 0 HA PRO A 8 -3.304 5.673 5.832 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.418 7.648 7.535 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.350 6.443 6.844 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.579 9.332 6.163 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.250 8.236 5.843 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.253 9.099 3.971 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.991 7.917 3.683 1.00 0.00 H new ATOM 123 N GLY A 9 -5.322 6.621 6.843 1.00 0.00 N ATOM 124 CA GLY A 9 -6.610 7.070 7.368 1.00 0.00 C ATOM 125 C GLY A 9 -6.437 7.817 8.691 1.00 0.00 C ATOM 126 O GLY A 9 -5.548 8.651 8.838 1.00 0.00 O ATOM 0 H GLY A 9 -5.081 5.670 7.123 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.095 7.721 6.641 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.265 6.211 7.515 1.00 0.00 H new ATOM 130 N GLU A 10 -7.277 7.494 9.677 1.00 0.00 N ATOM 131 CA GLU A 10 -7.277 8.149 10.995 1.00 0.00 C ATOM 132 C GLU A 10 -6.560 7.309 12.071 1.00 0.00 C ATOM 133 O GLU A 10 -6.801 7.475 13.264 1.00 0.00 O ATOM 134 CB GLU A 10 -8.724 8.554 11.357 1.00 0.00 C ATOM 135 CG GLU A 10 -8.785 9.907 12.106 1.00 0.00 C ATOM 136 CD GLU A 10 -9.995 10.803 11.749 1.00 0.00 C ATOM 137 OE1 GLU A 10 -10.504 10.722 10.607 1.00 0.00 O ATOM 138 OE2 GLU A 10 -10.388 11.617 12.617 1.00 0.00 O ATOM 0 H GLU A 10 -7.984 6.764 9.586 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.685 9.063 10.949 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.320 8.618 10.446 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.172 7.777 11.977 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.803 9.710 13.178 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.869 10.461 11.898 1.00 0.00 H new ATOM 145 N ASP A 11 -5.684 6.390 11.641 1.00 0.00 N ATOM 146 CA ASP A 11 -4.957 5.446 12.494 1.00 0.00 C ATOM 147 C ASP A 11 -3.685 4.960 11.771 1.00 0.00 C ATOM 148 O ASP A 11 -3.652 3.852 11.240 1.00 0.00 O ATOM 149 CB ASP A 11 -5.899 4.286 12.890 1.00 0.00 C ATOM 150 CG ASP A 11 -5.507 3.664 14.233 1.00 0.00 C ATOM 151 OD1 ASP A 11 -4.331 3.266 14.371 1.00 0.00 O ATOM 152 OD2 ASP A 11 -6.389 3.604 15.122 1.00 0.00 O ATOM 0 H ASP A 11 -5.456 6.282 10.653 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.633 5.933 13.413 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.924 4.654 12.946 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.877 3.520 12.115 1.00 0.00 H new ATOM 157 N ALA A 12 -2.682 5.846 11.665 1.00 0.00 N ATOM 158 CA ALA A 12 -1.409 5.635 10.970 1.00 0.00 C ATOM 159 C ALA A 12 -0.593 6.938 10.903 1.00 0.00 C ATOM 160 O ALA A 12 -1.131 7.994 10.576 1.00 0.00 O ATOM 161 CB ALA A 12 -1.658 5.094 9.549 1.00 0.00 C ATOM 0 H ALA A 12 -2.743 6.774 12.084 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.835 4.900 11.535 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.704 4.942 9.045 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.191 4.145 9.609 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.255 5.811 8.986 1.00 0.00 H new ATOM 167 N SER A 13 0.712 6.853 11.186 1.00 0.00 N ATOM 168 CA SER A 13 1.670 7.949 10.978 1.00 0.00 C ATOM 169 C SER A 13 2.313 7.887 9.584 1.00 0.00 C ATOM 170 O SER A 13 2.000 7.012 8.771 1.00 0.00 O ATOM 171 CB SER A 13 2.740 7.932 12.087 1.00 0.00 C ATOM 172 OG SER A 13 2.751 9.189 12.727 1.00 0.00 O ATOM 0 H SER A 13 1.140 6.011 11.571 1.00 0.00 H new ATOM 0 HA SER A 13 1.125 8.891 11.033 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.524 7.143 12.808 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.720 7.716 11.662 1.00 0.00 H new ATOM 0 HG SER A 13 3.427 9.189 13.436 1.00 0.00 H new ATOM 178 N ALA A 14 3.281 8.777 9.325 1.00 0.00 N ATOM 179 CA ALA A 14 4.123 8.746 8.125 1.00 0.00 C ATOM 180 C ALA A 14 4.862 7.402 7.918 1.00 0.00 C ATOM 181 O ALA A 14 5.240 7.082 6.793 1.00 0.00 O ATOM 182 CB ALA A 14 5.112 9.919 8.202 1.00 0.00 C ATOM 0 H ALA A 14 3.503 9.549 9.953 1.00 0.00 H new ATOM 0 HA ALA A 14 3.475 8.845 7.254 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.750 9.916 7.318 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.560 10.858 8.248 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.729 9.817 9.095 1.00 0.00 H new ATOM 188 N GLU A 15 5.038 6.601 8.981 1.00 0.00 N ATOM 189 CA GLU A 15 5.684 5.284 8.938 1.00 0.00 C ATOM 190 C GLU A 15 4.708 4.151 8.610 1.00 0.00 C ATOM 191 O GLU A 15 5.008 3.309 7.762 1.00 0.00 O ATOM 192 CB GLU A 15 6.373 5.006 10.284 1.00 0.00 C ATOM 193 CG GLU A 15 7.429 3.900 10.135 1.00 0.00 C ATOM 194 CD GLU A 15 8.385 3.846 11.339 1.00 0.00 C ATOM 195 OE1 GLU A 15 7.916 3.514 12.449 1.00 0.00 O ATOM 196 OE2 GLU A 15 9.590 4.141 11.159 1.00 0.00 O ATOM 0 H GLU A 15 4.726 6.860 9.917 1.00 0.00 H new ATOM 0 HA GLU A 15 6.418 5.311 8.133 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.843 5.918 10.653 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.630 4.709 11.024 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.931 2.937 10.025 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.003 4.068 9.224 1.00 0.00 H new ATOM 203 N GLU A 16 3.522 4.145 9.238 1.00 0.00 N ATOM 204 CA GLU A 16 2.452 3.196 8.918 1.00 0.00 C ATOM 205 C GLU A 16 2.135 3.201 7.426 1.00 0.00 C ATOM 206 O GLU A 16 1.848 2.145 6.883 1.00 0.00 O ATOM 207 CB GLU A 16 1.181 3.519 9.705 1.00 0.00 C ATOM 208 CG GLU A 16 1.093 2.813 11.070 1.00 0.00 C ATOM 209 CD GLU A 16 -0.171 1.958 11.240 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.555 1.272 10.264 1.00 0.00 O ATOM 211 OE2 GLU A 16 -0.699 1.980 12.371 1.00 0.00 O ATOM 0 H GLU A 16 3.281 4.800 9.982 1.00 0.00 H new ATOM 0 HA GLU A 16 2.807 2.205 9.200 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.126 4.596 9.861 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.314 3.239 9.106 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.970 2.179 11.199 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.123 3.563 11.860 1.00 0.00 H new ATOM 218 N LEU A 17 2.286 4.339 6.740 1.00 0.00 N ATOM 219 CA LEU A 17 2.173 4.415 5.286 1.00 0.00 C ATOM 220 C LEU A 17 3.097 3.424 4.563 1.00 0.00 C ATOM 221 O LEU A 17 2.638 2.698 3.683 1.00 0.00 O ATOM 222 CB LEU A 17 2.465 5.847 4.812 1.00 0.00 C ATOM 223 CG LEU A 17 1.412 6.371 3.826 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.832 7.770 3.351 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.198 5.479 2.600 1.00 0.00 C ATOM 0 H LEU A 17 2.491 5.235 7.183 1.00 0.00 H new ATOM 0 HA LEU A 17 1.150 4.139 5.031 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.509 6.510 5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.446 5.876 4.338 1.00 0.00 H new ATOM 0 HG LEU A 17 0.465 6.386 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.091 8.154 2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.901 8.440 4.208 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.802 7.711 2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.439 5.922 1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.134 5.388 2.048 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.869 4.491 2.922 1.00 0.00 H new ATOM 237 N SER A 18 4.380 3.359 4.948 1.00 0.00 N ATOM 238 CA SER A 18 5.314 2.365 4.409 1.00 0.00 C ATOM 239 C SER A 18 4.814 0.947 4.682 1.00 0.00 C ATOM 240 O SER A 18 4.853 0.116 3.781 1.00 0.00 O ATOM 241 CB SER A 18 6.727 2.553 4.977 1.00 0.00 C ATOM 242 OG SER A 18 7.266 3.790 4.545 1.00 0.00 O ATOM 0 H SER A 18 4.795 3.988 5.635 1.00 0.00 H new ATOM 0 HA SER A 18 5.365 2.515 3.331 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.696 2.522 6.066 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.369 1.735 4.652 1.00 0.00 H new ATOM 0 HG SER A 18 8.167 3.901 4.914 1.00 0.00 H new ATOM 248 N ARG A 19 4.266 0.677 5.877 1.00 0.00 N ATOM 249 CA ARG A 19 3.639 -0.615 6.198 1.00 0.00 C ATOM 250 C ARG A 19 2.364 -0.868 5.380 1.00 0.00 C ATOM 251 O ARG A 19 2.073 -2.014 5.063 1.00 0.00 O ATOM 252 CB ARG A 19 3.344 -0.687 7.707 1.00 0.00 C ATOM 253 CG ARG A 19 3.092 -2.124 8.199 1.00 0.00 C ATOM 254 CD ARG A 19 4.385 -2.837 8.625 1.00 0.00 C ATOM 255 NE ARG A 19 4.300 -3.270 10.032 1.00 0.00 N ATOM 256 CZ ARG A 19 5.303 -3.617 10.829 1.00 0.00 C ATOM 257 NH1 ARG A 19 6.552 -3.583 10.433 1.00 0.00 N ATOM 258 NH2 ARG A 19 5.061 -4.017 12.054 1.00 0.00 N ATOM 0 H ARG A 19 4.245 1.346 6.646 1.00 0.00 H new ATOM 0 HA ARG A 19 4.343 -1.402 5.927 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.183 -0.262 8.257 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.472 -0.073 7.932 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.400 -2.100 9.041 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.610 -2.696 7.407 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.559 -3.701 7.983 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.235 -2.167 8.496 1.00 0.00 H new ATOM 0 HE ARG A 19 3.365 -3.307 10.438 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.778 -3.283 9.485 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.298 -3.857 11.073 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.101 -4.062 12.396 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.833 -4.283 12.665 1.00 0.00 H new ATOM 272 N TYR A 20 1.626 0.178 5.011 1.00 0.00 N ATOM 273 CA TYR A 20 0.384 0.129 4.245 1.00 0.00 C ATOM 274 C TYR A 20 0.664 -0.200 2.777 1.00 0.00 C ATOM 275 O TYR A 20 0.045 -1.098 2.203 1.00 0.00 O ATOM 276 CB TYR A 20 -0.350 1.480 4.413 1.00 0.00 C ATOM 277 CG TYR A 20 -1.848 1.414 4.623 1.00 0.00 C ATOM 278 CD1 TYR A 20 -2.410 0.454 5.491 1.00 0.00 C ATOM 279 CD2 TYR A 20 -2.673 2.397 4.041 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.799 0.413 5.706 1.00 0.00 C ATOM 281 CE2 TYR A 20 -4.055 2.393 4.299 1.00 0.00 C ATOM 282 CZ TYR A 20 -4.628 1.381 5.099 1.00 0.00 C ATOM 283 OH TYR A 20 -5.974 1.338 5.274 1.00 0.00 O ATOM 0 H TYR A 20 1.894 1.132 5.252 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.259 -0.667 4.620 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.090 2.004 5.261 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.156 2.086 3.528 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.769 -0.255 5.994 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.245 3.152 3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.229 -0.355 6.332 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.681 3.168 3.883 1.00 0.00 H new ATOM 0 HH TYR A 20 -6.391 2.079 4.787 1.00 0.00 H new ATOM 293 N TYR A 21 1.656 0.479 2.193 1.00 0.00 N ATOM 294 CA TYR A 21 2.107 0.278 0.817 1.00 0.00 C ATOM 295 C TYR A 21 2.923 -1.012 0.641 1.00 0.00 C ATOM 296 O TYR A 21 2.865 -1.628 -0.424 1.00 0.00 O ATOM 297 CB TYR A 21 2.910 1.510 0.366 1.00 0.00 C ATOM 298 CG TYR A 21 2.241 2.287 -0.751 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.279 1.799 -2.072 1.00 0.00 C ATOM 300 CD2 TYR A 21 1.573 3.491 -0.470 1.00 0.00 C ATOM 301 CE1 TYR A 21 1.673 2.531 -3.114 1.00 0.00 C ATOM 302 CE2 TYR A 21 0.979 4.234 -1.505 1.00 0.00 C ATOM 303 CZ TYR A 21 1.029 3.760 -2.833 1.00 0.00 C ATOM 304 OH TYR A 21 0.473 4.506 -3.829 1.00 0.00 O ATOM 0 H TYR A 21 2.181 1.204 2.681 1.00 0.00 H new ATOM 0 HA TYR A 21 1.226 0.161 0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.059 2.171 1.220 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.898 1.190 0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.773 0.863 -2.287 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.516 3.848 0.548 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.700 2.154 -4.126 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.484 5.168 -1.284 1.00 0.00 H new ATOM 0 HH TYR A 21 0.075 5.316 -3.448 1.00 0.00 H new ATOM 314 N ALA A 22 3.642 -1.452 1.682 1.00 0.00 N ATOM 315 CA ALA A 22 4.421 -2.691 1.675 1.00 0.00 C ATOM 316 C ALA A 22 3.613 -3.919 2.145 1.00 0.00 C ATOM 317 O ALA A 22 4.143 -5.029 2.156 1.00 0.00 O ATOM 318 CB ALA A 22 5.704 -2.470 2.489 1.00 0.00 C ATOM 0 H ALA A 22 3.698 -0.946 2.566 1.00 0.00 H new ATOM 0 HA ALA A 22 4.691 -2.930 0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.295 -3.386 2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.285 -1.665 2.040 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.444 -2.202 3.513 1.00 0.00 H new ATOM 324 N SER A 23 2.322 -3.747 2.473 1.00 0.00 N ATOM 325 CA SER A 23 1.402 -4.841 2.823 1.00 0.00 C ATOM 326 C SER A 23 0.732 -5.455 1.591 1.00 0.00 C ATOM 327 O SER A 23 0.379 -6.637 1.598 1.00 0.00 O ATOM 328 CB SER A 23 0.306 -4.340 3.775 1.00 0.00 C ATOM 329 OG SER A 23 0.334 -5.081 4.976 1.00 0.00 O ATOM 0 H SER A 23 1.881 -2.828 2.503 1.00 0.00 H new ATOM 0 HA SER A 23 2.006 -5.608 3.308 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.454 -3.281 3.988 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.671 -4.437 3.301 1.00 0.00 H new ATOM 0 HG SER A 23 -0.367 -4.754 5.578 1.00 0.00 H new ATOM 335 N LEU A 24 0.577 -4.673 0.511 1.00 0.00 N ATOM 336 CA LEU A 24 0.009 -5.153 -0.749 1.00 0.00 C ATOM 337 C LEU A 24 0.879 -6.274 -1.306 1.00 0.00 C ATOM 338 O LEU A 24 0.362 -7.356 -1.578 1.00 0.00 O ATOM 339 CB LEU A 24 -0.228 -3.979 -1.731 1.00 0.00 C ATOM 340 CG LEU A 24 0.437 -4.023 -3.122 1.00 0.00 C ATOM 341 CD1 LEU A 24 -0.230 -5.046 -4.055 1.00 0.00 C ATOM 342 CD2 LEU A 24 0.342 -2.643 -3.770 1.00 0.00 C ATOM 0 H LEU A 24 0.844 -3.689 0.492 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.978 -5.583 -0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.304 -3.889 -1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.102 -3.065 -1.237 1.00 0.00 H new ATOM 0 HG LEU A 24 1.475 -4.321 -2.977 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.274 -5.039 -5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.158 -6.041 -3.615 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.279 -4.784 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.811 -2.670 -4.754 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.706 -2.362 -3.875 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.853 -1.911 -3.144 1.00 0.00 H new ATOM 354 N ARG A 25 2.196 -6.033 -1.423 1.00 0.00 N ATOM 355 CA ARG A 25 3.157 -6.988 -1.982 1.00 0.00 C ATOM 356 C ARG A 25 3.168 -8.318 -1.226 1.00 0.00 C ATOM 357 O ARG A 25 3.532 -9.343 -1.795 1.00 0.00 O ATOM 358 CB ARG A 25 4.573 -6.379 -2.029 1.00 0.00 C ATOM 359 CG ARG A 25 4.873 -5.565 -3.305 1.00 0.00 C ATOM 360 CD ARG A 25 6.207 -6.010 -3.931 1.00 0.00 C ATOM 361 NE ARG A 25 6.745 -5.017 -4.880 1.00 0.00 N ATOM 362 CZ ARG A 25 7.773 -5.182 -5.709 1.00 0.00 C ATOM 363 NH1 ARG A 25 8.425 -6.322 -5.787 1.00 0.00 N ATOM 364 NH2 ARG A 25 8.166 -4.191 -6.476 1.00 0.00 N ATOM 0 H ARG A 25 2.625 -5.156 -1.127 1.00 0.00 H new ATOM 0 HA ARG A 25 2.832 -7.201 -3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.707 -5.734 -1.161 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.304 -7.183 -1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.065 -5.697 -4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.915 -4.503 -3.064 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.936 -6.183 -3.139 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.064 -6.960 -4.446 1.00 0.00 H new ATOM 0 HE ARG A 25 6.281 -4.109 -4.903 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.146 -7.110 -5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.209 -6.418 -6.432 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.683 -3.293 -6.437 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.954 -4.319 -7.111 1.00 0.00 H new ATOM 378 N HIS A 26 2.727 -8.299 0.033 1.00 0.00 N ATOM 379 CA HIS A 26 2.571 -9.474 0.865 1.00 0.00 C ATOM 380 C HIS A 26 1.311 -10.265 0.481 1.00 0.00 C ATOM 381 O HIS A 26 1.421 -11.421 0.073 1.00 0.00 O ATOM 382 CB HIS A 26 2.573 -9.028 2.334 1.00 0.00 C ATOM 383 CG HIS A 26 2.969 -10.122 3.286 1.00 0.00 C ATOM 384 ND1 HIS A 26 2.464 -10.292 4.550 1.00 0.00 N ATOM 385 CD2 HIS A 26 3.926 -11.082 3.086 1.00 0.00 C ATOM 386 CE1 HIS A 26 3.086 -11.353 5.093 1.00 0.00 C ATOM 387 NE2 HIS A 26 3.972 -11.879 4.232 1.00 0.00 N ATOM 0 H HIS A 26 2.463 -7.436 0.508 1.00 0.00 H new ATOM 0 HA HIS A 26 3.403 -10.161 0.710 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.258 -8.188 2.451 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.579 -8.668 2.599 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.535 -11.201 2.202 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.898 -11.731 6.087 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.561 -12.698 4.385 1.00 0.00 H new ATOM 395 N TYR A 27 0.127 -9.634 0.543 1.00 0.00 N ATOM 396 CA TYR A 27 -1.142 -10.222 0.089 1.00 0.00 C ATOM 397 C TYR A 27 -1.077 -10.721 -1.365 1.00 0.00 C ATOM 398 O TYR A 27 -1.630 -11.771 -1.678 1.00 0.00 O ATOM 399 CB TYR A 27 -2.288 -9.209 0.274 1.00 0.00 C ATOM 400 CG TYR A 27 -3.374 -9.281 -0.790 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.477 -10.147 -0.641 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.217 -8.546 -1.984 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.428 -10.259 -1.675 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.153 -8.670 -3.025 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.269 -9.521 -2.868 1.00 0.00 C ATOM 406 OH TYR A 27 -6.192 -9.615 -3.863 1.00 0.00 O ATOM 0 H TYR A 27 0.024 -8.690 0.915 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.335 -11.099 0.707 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.744 -9.370 1.251 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.869 -8.203 0.279 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.593 -10.724 0.265 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.372 -7.884 -2.099 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.281 -10.911 -1.554 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.019 -8.116 -3.942 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.927 -9.040 -4.611 1.00 0.00 H new ATOM 416 N LEU A 28 -0.385 -9.991 -2.249 1.00 0.00 N ATOM 417 CA LEU A 28 -0.184 -10.393 -3.641 1.00 0.00 C ATOM 418 C LEU A 28 0.467 -11.782 -3.696 1.00 0.00 C ATOM 419 O LEU A 28 -0.018 -12.667 -4.399 1.00 0.00 O ATOM 420 CB LEU A 28 0.583 -9.276 -4.392 1.00 0.00 C ATOM 421 CG LEU A 28 1.904 -9.644 -5.109 1.00 0.00 C ATOM 422 CD1 LEU A 28 1.641 -10.428 -6.399 1.00 0.00 C ATOM 423 CD2 LEU A 28 2.728 -8.382 -5.400 1.00 0.00 C ATOM 0 H LEU A 28 0.052 -9.100 -2.014 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.134 -10.503 -4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.092 -8.853 -5.136 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.804 -8.485 -3.675 1.00 0.00 H new ATOM 0 HG LEU A 28 2.478 -10.288 -4.442 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.590 -10.670 -6.877 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.108 -11.349 -6.163 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.038 -9.823 -7.076 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.653 -8.660 -5.904 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.153 -7.712 -6.039 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.963 -7.877 -4.463 1.00 0.00 H new ATOM 435 N ASN A 29 1.523 -11.992 -2.900 1.00 0.00 N ATOM 436 CA ASN A 29 2.233 -13.264 -2.837 1.00 0.00 C ATOM 437 C ASN A 29 1.345 -14.382 -2.278 1.00 0.00 C ATOM 438 O ASN A 29 1.516 -15.546 -2.622 1.00 0.00 O ATOM 439 CB ASN A 29 3.518 -13.103 -2.007 1.00 0.00 C ATOM 440 CG ASN A 29 4.736 -13.710 -2.692 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.673 -14.694 -3.415 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.893 -13.120 -2.475 1.00 0.00 N ATOM 0 H ASN A 29 1.906 -11.278 -2.281 1.00 0.00 H new ATOM 0 HA ASN A 29 2.505 -13.556 -3.851 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.698 -12.044 -1.825 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.380 -13.575 -1.034 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.741 -13.484 -2.911 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.942 -12.299 -1.871 1.00 0.00 H new ATOM 449 N LEU A 30 0.347 -14.027 -1.462 1.00 0.00 N ATOM 450 CA LEU A 30 -0.682 -14.931 -0.953 1.00 0.00 C ATOM 451 C LEU A 30 -1.666 -15.422 -2.035 1.00 0.00 C ATOM 452 O LEU A 30 -2.485 -16.291 -1.750 1.00 0.00 O ATOM 453 CB LEU A 30 -1.422 -14.240 0.212 1.00 0.00 C ATOM 454 CG LEU A 30 -1.152 -14.841 1.599 1.00 0.00 C ATOM 455 CD1 LEU A 30 -1.998 -14.083 2.633 1.00 0.00 C ATOM 456 CD2 LEU A 30 -1.443 -16.346 1.639 1.00 0.00 C ATOM 0 H LEU A 30 0.232 -13.070 -1.128 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.184 -15.833 -0.597 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.141 -13.187 0.228 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.494 -14.281 0.017 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.094 -14.729 1.835 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.818 -14.498 3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.723 -13.028 2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.054 -14.184 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.238 -16.730 2.639 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.490 -16.521 1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.808 -16.859 0.917 1.00 0.00 H new ATOM 468 N VAL A 31 -1.573 -14.901 -3.266 1.00 0.00 N ATOM 469 CA VAL A 31 -2.318 -15.355 -4.454 1.00 0.00 C ATOM 470 C VAL A 31 -1.380 -15.984 -5.499 1.00 0.00 C ATOM 471 O VAL A 31 -1.827 -16.644 -6.437 1.00 0.00 O ATOM 472 CB VAL A 31 -3.114 -14.156 -5.022 1.00 0.00 C ATOM 473 CG1 VAL A 31 -3.788 -14.440 -6.372 1.00 0.00 C ATOM 474 CG2 VAL A 31 -4.176 -13.662 -4.018 1.00 0.00 C ATOM 0 H VAL A 31 -0.951 -14.119 -3.473 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.019 -16.142 -4.174 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.369 -13.378 -5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.326 -13.552 -6.704 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.029 -14.702 -7.110 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.488 -15.268 -6.262 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.718 -12.819 -4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.875 -14.470 -3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.687 -13.347 -3.096 1.00 0.00 H new ATOM 484 N THR A 32 -0.062 -15.817 -5.339 1.00 0.00 N ATOM 485 CA THR A 32 0.942 -16.393 -6.236 1.00 0.00 C ATOM 486 C THR A 32 1.082 -17.902 -5.986 1.00 0.00 C ATOM 487 O THR A 32 0.402 -18.482 -5.138 1.00 0.00 O ATOM 488 CB THR A 32 2.278 -15.629 -6.101 1.00 0.00 C ATOM 489 OG1 THR A 32 2.033 -14.243 -6.056 1.00 0.00 O ATOM 490 CG2 THR A 32 3.219 -15.827 -7.297 1.00 0.00 C ATOM 0 H THR A 32 0.340 -15.273 -4.575 1.00 0.00 H new ATOM 0 HA THR A 32 0.618 -16.280 -7.270 1.00 0.00 H new ATOM 0 HB THR A 32 2.740 -16.021 -5.195 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.882 -13.764 -5.953 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.137 -15.262 -7.135 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.457 -16.885 -7.401 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.732 -15.474 -8.206 1.00 0.00 H new ATOM 498 N ARG A 33 1.956 -18.575 -6.748 1.00 0.00 N ATOM 499 CA ARG A 33 2.205 -20.006 -6.568 1.00 0.00 C ATOM 500 C ARG A 33 2.649 -20.319 -5.142 1.00 0.00 C ATOM 501 O ARG A 33 2.043 -21.174 -4.501 1.00 0.00 O ATOM 502 CB ARG A 33 3.218 -20.535 -7.604 1.00 0.00 C ATOM 503 CG ARG A 33 2.509 -21.467 -8.592 1.00 0.00 C ATOM 504 CD ARG A 33 3.497 -22.409 -9.290 1.00 0.00 C ATOM 505 NE ARG A 33 2.787 -23.474 -10.020 1.00 0.00 N ATOM 506 CZ ARG A 33 2.110 -24.485 -9.482 1.00 0.00 C ATOM 507 NH1 ARG A 33 2.035 -24.673 -8.181 1.00 0.00 N ATOM 508 NH2 ARG A 33 1.482 -25.335 -10.256 1.00 0.00 N ATOM 0 H ARG A 33 2.502 -18.147 -7.496 1.00 0.00 H new ATOM 0 HA ARG A 33 1.263 -20.527 -6.738 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.674 -19.702 -8.139 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.023 -21.069 -7.099 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.758 -22.054 -8.064 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.982 -20.873 -9.339 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.119 -21.841 -9.982 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.165 -22.853 -8.552 1.00 0.00 H new ATOM 0 HE ARG A 33 2.818 -23.432 -11.039 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.507 -24.030 -7.545 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.505 -25.461 -7.809 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.513 -25.221 -11.269 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.962 -26.111 -9.846 1.00 0.00 H new ATOM 522 N GLN A 34 3.680 -19.589 -4.691 1.00 0.00 N ATOM 523 CA GLN A 34 4.461 -19.822 -3.473 1.00 0.00 C ATOM 524 C GLN A 34 5.089 -21.221 -3.441 1.00 0.00 C ATOM 525 O GLN A 34 4.691 -22.106 -4.192 1.00 0.00 O ATOM 526 CB GLN A 34 3.596 -19.523 -2.237 1.00 0.00 C ATOM 527 CG GLN A 34 3.326 -18.016 -2.100 1.00 0.00 C ATOM 528 CD GLN A 34 3.847 -17.444 -0.785 1.00 0.00 C ATOM 529 OE1 GLN A 34 4.964 -17.711 -0.366 1.00 0.00 O ATOM 530 NE2 GLN A 34 3.048 -16.645 -0.104 1.00 0.00 N ATOM 0 H GLN A 34 4.009 -18.769 -5.201 1.00 0.00 H new ATOM 0 HA GLN A 34 5.306 -19.134 -3.465 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.650 -20.059 -2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.098 -19.888 -1.341 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.794 -17.490 -2.932 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.254 -17.835 -2.171 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.118 -16.428 -0.462 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.361 -16.244 0.780 1.00 0.00 H new ATOM 539 N ARG A 35 6.095 -21.404 -2.572 1.00 0.00 N ATOM 540 CA ARG A 35 6.775 -22.683 -2.318 1.00 0.00 C ATOM 541 C ARG A 35 7.169 -23.424 -3.607 1.00 0.00 C ATOM 542 O ARG A 35 6.442 -24.297 -4.070 1.00 0.00 O ATOM 543 CB ARG A 35 5.862 -23.531 -1.405 1.00 0.00 C ATOM 544 CG ARG A 35 6.619 -24.417 -0.406 1.00 0.00 C ATOM 545 CD ARG A 35 6.864 -25.856 -0.887 1.00 0.00 C ATOM 546 NE ARG A 35 8.261 -26.099 -1.297 1.00 0.00 N ATOM 547 CZ ARG A 35 8.844 -27.288 -1.413 1.00 0.00 C ATOM 548 NH1 ARG A 35 8.189 -28.411 -1.213 1.00 0.00 N ATOM 549 NH2 ARG A 35 10.115 -27.367 -1.727 1.00 0.00 N ATOM 0 H ARG A 35 6.470 -20.641 -2.009 1.00 0.00 H new ATOM 0 HA ARG A 35 7.724 -22.491 -1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.199 -22.865 -0.853 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.230 -24.164 -2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.580 -23.953 -0.184 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.058 -24.450 0.528 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.600 -26.550 -0.089 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.203 -26.070 -1.727 1.00 0.00 H new ATOM 0 HE ARG A 35 8.831 -25.280 -1.511 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.201 -28.387 -0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.669 -29.306 -1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.656 -26.516 -1.882 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.563 -28.279 -1.816 1.00 0.00 H new ATOM 563 N TYR A 36 8.357 -23.108 -4.145 1.00 0.00 N ATOM 564 CA TYR A 36 8.843 -23.633 -5.427 1.00 0.00 C ATOM 565 C TYR A 36 7.955 -23.168 -6.605 1.00 0.00 C ATOM 566 O TYR A 36 6.984 -23.782 -7.018 1.00 0.00 O ATOM 567 CB TYR A 36 9.070 -25.158 -5.315 1.00 0.00 C ATOM 568 CG TYR A 36 9.220 -25.896 -6.625 1.00 0.00 C ATOM 569 CD1 TYR A 36 10.442 -25.868 -7.316 1.00 0.00 C ATOM 570 CD2 TYR A 36 8.125 -26.617 -7.141 1.00 0.00 C ATOM 571 CE1 TYR A 36 10.581 -26.581 -8.522 1.00 0.00 C ATOM 572 CE2 TYR A 36 8.257 -27.329 -8.346 1.00 0.00 C ATOM 573 CZ TYR A 36 9.490 -27.323 -9.032 1.00 0.00 C ATOM 574 OH TYR A 36 9.627 -28.053 -10.171 1.00 0.00 O ATOM 0 H TYR A 36 9.015 -22.472 -3.694 1.00 0.00 H new ATOM 0 HA TYR A 36 9.819 -23.210 -5.664 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.965 -25.331 -4.717 1.00 0.00 H new ATOM 0 HB3 TYR A 36 8.233 -25.592 -4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 36 11.273 -25.301 -6.923 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.184 -26.623 -6.611 1.00 0.00 H new ATOM 0 HE1 TYR A 36 11.519 -26.561 -9.057 1.00 0.00 H new ATOM 0 HE2 TYR A 36 7.417 -27.879 -8.745 1.00 0.00 H new ATOM 0 HH TYR A 36 8.780 -28.500 -10.377 1.00 0.00 H new HETATM 584 N NH2 A 37 8.258 -22.022 -7.191 1.00 0.00 N TER 587 NH2 A 37