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+ -113:sc= 0.167 (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 -43:sc= 1.27 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= -0.204 X(o=-0.2,f=-0.053) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0878 K(o=-0.088,f=-2.1) USER MOD Single : A 32 THR OG1 : rot 63:sc= 0.369 USER MOD Single : A 34 GLN : amide:sc= -0.0337 X(o=-0.034,f=-0.32) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -11.506 1.832 -3.114 1.00 0.00 N ATOM 2 CA TYR A 1 -11.599 0.580 -3.894 1.00 0.00 C ATOM 3 C TYR A 1 -10.846 -0.538 -3.170 1.00 0.00 C ATOM 4 O TYR A 1 -10.075 -0.217 -2.266 1.00 0.00 O ATOM 5 CB TYR A 1 -11.099 0.808 -5.330 1.00 0.00 C ATOM 6 CG TYR A 1 -12.201 1.290 -6.258 1.00 0.00 C ATOM 7 CD1 TYR A 1 -13.321 0.467 -6.504 1.00 0.00 C ATOM 8 CD2 TYR A 1 -12.113 2.551 -6.884 1.00 0.00 C ATOM 9 CE1 TYR A 1 -14.346 0.893 -7.367 1.00 0.00 C ATOM 10 CE2 TYR A 1 -13.140 2.982 -7.749 1.00 0.00 C ATOM 11 CZ TYR A 1 -14.257 2.154 -7.995 1.00 0.00 C ATOM 12 OH TYR A 1 -15.239 2.560 -8.844 1.00 0.00 O ATOM 0 H1 TYR A 1 -12.447 2.086 -2.752 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.853 1.696 -2.316 1.00 0.00 H new ATOM 0 H3 TYR A 1 -11.152 2.596 -3.724 1.00 0.00 H new ATOM 0 HA TYR A 1 -12.640 0.267 -3.973 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -10.291 1.540 -5.319 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -10.682 -0.121 -5.718 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -13.391 -0.498 -6.025 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -11.259 3.186 -6.701 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -15.200 0.257 -7.549 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -13.072 3.949 -8.225 1.00 0.00 H new ATOM 0 HH TYR A 1 -15.025 3.452 -9.190 1.00 0.00 H new ATOM 24 N PRO A 2 -11.097 -1.825 -3.490 1.00 0.00 N ATOM 25 CA PRO A 2 -10.286 -2.942 -3.013 1.00 0.00 C ATOM 26 C PRO A 2 -8.917 -2.975 -3.711 1.00 0.00 C ATOM 27 O PRO A 2 -8.704 -2.246 -4.679 1.00 0.00 O ATOM 28 CB PRO A 2 -11.101 -4.204 -3.324 1.00 0.00 C ATOM 29 CG PRO A 2 -12.032 -3.813 -4.472 1.00 0.00 C ATOM 30 CD PRO A 2 -12.061 -2.286 -4.479 1.00 0.00 C ATOM 0 HA PRO A 2 -10.074 -2.856 -1.947 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.451 -5.031 -3.610 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.668 -4.530 -2.452 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -11.666 -4.202 -5.422 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.031 -4.223 -4.323 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -11.809 -1.902 -5.468 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.060 -1.920 -4.240 1.00 0.00 H new ATOM 38 N ALA A 3 -8.034 -3.870 -3.237 1.00 0.00 N ATOM 39 CA ALA A 3 -6.644 -4.050 -3.674 1.00 0.00 C ATOM 40 C ALA A 3 -5.766 -2.866 -3.247 1.00 0.00 C ATOM 41 O ALA A 3 -6.117 -1.718 -3.506 1.00 0.00 O ATOM 42 CB ALA A 3 -6.563 -4.287 -5.195 1.00 0.00 C ATOM 0 H ALA A 3 -8.288 -4.523 -2.496 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.256 -4.941 -3.180 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.521 -4.417 -5.488 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.127 -5.183 -5.454 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.983 -3.429 -5.720 1.00 0.00 H new ATOM 48 N LYS A 4 -4.619 -3.135 -2.599 1.00 0.00 N ATOM 49 CA LYS A 4 -3.759 -2.097 -2.003 1.00 0.00 C ATOM 50 C LYS A 4 -4.618 -1.021 -1.289 1.00 0.00 C ATOM 51 O LYS A 4 -4.682 0.136 -1.725 1.00 0.00 O ATOM 52 CB LYS A 4 -2.823 -1.570 -3.107 1.00 0.00 C ATOM 53 CG LYS A 4 -1.981 -0.336 -2.717 1.00 0.00 C ATOM 54 CD LYS A 4 -2.330 0.865 -3.613 1.00 0.00 C ATOM 55 CE LYS A 4 -2.524 2.148 -2.806 1.00 0.00 C ATOM 56 NZ LYS A 4 -3.656 2.914 -3.368 1.00 0.00 N ATOM 0 H LYS A 4 -4.261 -4.082 -2.473 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.124 -2.494 -1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.148 -2.373 -3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.423 -1.319 -3.982 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.162 -0.082 -1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.920 -0.569 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.535 1.014 -4.344 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.240 0.647 -4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.716 1.908 -1.760 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.615 2.749 -2.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.790 3.788 -2.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.454 3.154 -4.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.522 2.340 -3.320 1.00 0.00 H new ATOM 70 N PRO A 5 -5.330 -1.416 -0.213 1.00 0.00 N ATOM 71 CA PRO A 5 -6.107 -0.465 0.566 1.00 0.00 C ATOM 72 C PRO A 5 -5.158 0.524 1.244 1.00 0.00 C ATOM 73 O PRO A 5 -3.972 0.240 1.376 1.00 0.00 O ATOM 74 CB PRO A 5 -6.914 -1.303 1.561 1.00 0.00 C ATOM 75 CG PRO A 5 -6.183 -2.644 1.670 1.00 0.00 C ATOM 76 CD PRO A 5 -5.229 -2.698 0.476 1.00 0.00 C ATOM 0 HA PRO A 5 -6.787 0.136 -0.038 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.971 -0.809 2.531 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.938 -1.443 1.214 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.637 -2.716 2.610 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.887 -3.476 1.646 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.206 -2.877 0.808 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.495 -3.517 -0.193 1.00 0.00 H new ATOM 84 N GLU A 6 -5.684 1.684 1.645 1.00 0.00 N ATOM 85 CA GLU A 6 -4.992 2.726 2.402 1.00 0.00 C ATOM 86 C GLU A 6 -6.005 3.820 2.754 1.00 0.00 C ATOM 87 O GLU A 6 -6.866 4.151 1.939 1.00 0.00 O ATOM 88 CB GLU A 6 -3.797 3.289 1.609 1.00 0.00 C ATOM 89 CG GLU A 6 -3.027 4.379 2.365 1.00 0.00 C ATOM 90 CD GLU A 6 -1.521 4.255 2.115 1.00 0.00 C ATOM 91 OE1 GLU A 6 -1.128 4.282 0.924 1.00 0.00 O ATOM 92 OE2 GLU A 6 -0.783 4.123 3.116 1.00 0.00 O ATOM 0 H GLU A 6 -6.652 1.933 1.440 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.581 2.306 3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.115 2.474 1.366 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.156 3.697 0.664 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.373 5.362 2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.231 4.300 3.433 1.00 0.00 H new ATOM 99 N ALA A 7 -5.917 4.358 3.974 1.00 0.00 N ATOM 100 CA ALA A 7 -6.751 5.465 4.434 1.00 0.00 C ATOM 101 C ALA A 7 -5.947 6.350 5.408 1.00 0.00 C ATOM 102 O ALA A 7 -5.955 6.097 6.615 1.00 0.00 O ATOM 103 CB ALA A 7 -8.064 4.916 5.026 1.00 0.00 C ATOM 0 H ALA A 7 -5.255 4.030 4.677 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.037 6.107 3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.684 5.745 5.368 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.600 4.353 4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.838 4.261 5.867 1.00 0.00 H new ATOM 109 N PRO A 8 -5.197 7.354 4.908 1.00 0.00 N ATOM 110 CA PRO A 8 -4.442 8.256 5.763 1.00 0.00 C ATOM 111 C PRO A 8 -5.389 9.180 6.538 1.00 0.00 C ATOM 112 O PRO A 8 -6.358 9.715 5.993 1.00 0.00 O ATOM 113 CB PRO A 8 -3.488 9.019 4.844 1.00 0.00 C ATOM 114 CG PRO A 8 -4.087 8.897 3.441 1.00 0.00 C ATOM 115 CD PRO A 8 -5.107 7.758 3.513 1.00 0.00 C ATOM 0 HA PRO A 8 -3.872 7.721 6.523 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.404 10.063 5.145 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.485 8.595 4.881 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.564 9.829 3.139 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.313 8.681 2.704 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.078 8.086 3.143 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.795 6.921 2.889 1.00 0.00 H new ATOM 123 N GLY A 9 -5.080 9.360 7.821 1.00 0.00 N ATOM 124 CA GLY A 9 -5.819 10.200 8.758 1.00 0.00 C ATOM 125 C GLY A 9 -4.872 11.145 9.492 1.00 0.00 C ATOM 126 O GLY A 9 -3.925 11.662 8.904 1.00 0.00 O ATOM 0 H GLY A 9 -4.275 8.906 8.252 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.573 10.776 8.222 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.347 9.574 9.477 1.00 0.00 H new ATOM 130 N GLU A 10 -5.110 11.352 10.790 1.00 0.00 N ATOM 131 CA GLU A 10 -4.317 12.271 11.617 1.00 0.00 C ATOM 132 C GLU A 10 -3.201 11.554 12.409 1.00 0.00 C ATOM 133 O GLU A 10 -2.712 12.076 13.410 1.00 0.00 O ATOM 134 CB GLU A 10 -5.258 13.103 12.513 1.00 0.00 C ATOM 135 CG GLU A 10 -4.813 14.575 12.595 1.00 0.00 C ATOM 136 CD GLU A 10 -5.643 15.474 11.668 1.00 0.00 C ATOM 137 OE1 GLU A 10 -6.791 15.805 12.050 1.00 0.00 O ATOM 138 OE2 GLU A 10 -5.108 15.830 10.595 1.00 0.00 O ATOM 0 H GLU A 10 -5.860 10.886 11.300 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.785 12.956 10.957 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.274 13.051 12.121 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.281 12.673 13.515 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.907 14.927 13.622 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.759 14.652 12.328 1.00 0.00 H new ATOM 145 N ASP A 11 -2.801 10.357 11.960 1.00 0.00 N ATOM 146 CA ASP A 11 -1.831 9.485 12.630 1.00 0.00 C ATOM 147 C ASP A 11 -1.110 8.591 11.608 1.00 0.00 C ATOM 148 O ASP A 11 -1.415 7.410 11.462 1.00 0.00 O ATOM 149 CB ASP A 11 -2.537 8.655 13.724 1.00 0.00 C ATOM 150 CG ASP A 11 -1.566 8.115 14.784 1.00 0.00 C ATOM 151 OD1 ASP A 11 -0.344 8.372 14.666 1.00 0.00 O ATOM 152 OD2 ASP A 11 -2.061 7.459 15.730 1.00 0.00 O ATOM 0 H ASP A 11 -3.156 9.957 11.092 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.071 10.099 13.113 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.292 9.272 14.211 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.060 7.820 13.258 1.00 0.00 H new ATOM 157 N ALA A 12 -0.199 9.183 10.831 1.00 0.00 N ATOM 158 CA ALA A 12 0.599 8.492 9.825 1.00 0.00 C ATOM 159 C ALA A 12 1.672 9.440 9.277 1.00 0.00 C ATOM 160 O ALA A 12 1.396 10.598 8.957 1.00 0.00 O ATOM 161 CB ALA A 12 -0.303 7.942 8.701 1.00 0.00 C ATOM 0 H ALA A 12 0.006 10.181 10.889 1.00 0.00 H new ATOM 0 HA ALA A 12 1.100 7.640 10.284 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.311 7.430 7.960 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.023 7.241 9.123 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.835 8.766 8.225 1.00 0.00 H new ATOM 167 N SER A 13 2.900 8.931 9.170 1.00 0.00 N ATOM 168 CA SER A 13 4.051 9.630 8.595 1.00 0.00 C ATOM 169 C SER A 13 4.458 8.988 7.264 1.00 0.00 C ATOM 170 O SER A 13 3.822 8.043 6.791 1.00 0.00 O ATOM 171 CB SER A 13 5.202 9.658 9.619 1.00 0.00 C ATOM 172 OG SER A 13 5.475 10.993 9.987 1.00 0.00 O ATOM 0 H SER A 13 3.129 7.990 9.491 1.00 0.00 H new ATOM 0 HA SER A 13 3.785 10.663 8.373 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.933 9.075 10.500 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.093 9.198 9.192 1.00 0.00 H new ATOM 0 HG SER A 13 6.206 11.010 10.640 1.00 0.00 H new ATOM 178 N ALA A 14 5.555 9.470 6.670 1.00 0.00 N ATOM 179 CA ALA A 14 6.190 8.839 5.508 1.00 0.00 C ATOM 180 C ALA A 14 6.506 7.340 5.728 1.00 0.00 C ATOM 181 O ALA A 14 6.596 6.581 4.764 1.00 0.00 O ATOM 182 CB ALA A 14 7.447 9.648 5.140 1.00 0.00 C ATOM 0 H ALA A 14 6.031 10.316 6.985 1.00 0.00 H new ATOM 0 HA ALA A 14 5.486 8.854 4.676 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.933 9.193 4.277 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.163 10.672 4.898 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.137 9.653 5.984 1.00 0.00 H new ATOM 188 N GLU A 15 6.632 6.904 6.991 1.00 0.00 N ATOM 189 CA GLU A 15 6.916 5.519 7.359 1.00 0.00 C ATOM 190 C GLU A 15 5.686 4.612 7.311 1.00 0.00 C ATOM 191 O GLU A 15 5.764 3.555 6.679 1.00 0.00 O ATOM 192 CB GLU A 15 7.545 5.466 8.753 1.00 0.00 C ATOM 193 CG GLU A 15 8.294 4.136 8.946 1.00 0.00 C ATOM 194 CD GLU A 15 9.605 4.334 9.713 1.00 0.00 C ATOM 195 OE1 GLU A 15 9.530 4.918 10.816 1.00 0.00 O ATOM 196 OE2 GLU A 15 10.663 3.911 9.188 1.00 0.00 O ATOM 0 H GLU A 15 6.536 7.521 7.797 1.00 0.00 H new ATOM 0 HA GLU A 15 7.614 5.139 6.613 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.233 6.302 8.882 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.771 5.570 9.514 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.658 3.435 9.486 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.504 3.692 7.973 1.00 0.00 H new ATOM 203 N GLU A 16 4.570 5.028 7.937 1.00 0.00 N ATOM 204 CA GLU A 16 3.259 4.353 7.893 1.00 0.00 C ATOM 205 C GLU A 16 2.867 4.010 6.455 1.00 0.00 C ATOM 206 O GLU A 16 2.355 2.925 6.201 1.00 0.00 O ATOM 207 CB GLU A 16 2.168 5.222 8.562 1.00 0.00 C ATOM 208 CG GLU A 16 1.789 4.754 9.985 1.00 0.00 C ATOM 209 CD GLU A 16 0.373 4.162 10.135 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.202 3.704 9.122 1.00 0.00 O ATOM 211 OE2 GLU A 16 -0.102 4.138 11.292 1.00 0.00 O ATOM 0 H GLU A 16 4.555 5.873 8.508 1.00 0.00 H new ATOM 0 HA GLU A 16 3.344 3.422 8.453 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.516 6.254 8.609 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.275 5.214 7.937 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.513 4.005 10.307 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.883 5.601 10.664 1.00 0.00 H new ATOM 218 N LEU A 17 3.214 4.880 5.502 1.00 0.00 N ATOM 219 CA LEU A 17 3.036 4.628 4.080 1.00 0.00 C ATOM 220 C LEU A 17 3.831 3.402 3.607 1.00 0.00 C ATOM 221 O LEU A 17 3.257 2.451 3.075 1.00 0.00 O ATOM 222 CB LEU A 17 3.408 5.902 3.293 1.00 0.00 C ATOM 223 CG LEU A 17 2.380 6.258 2.210 1.00 0.00 C ATOM 224 CD1 LEU A 17 2.124 5.081 1.273 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.070 6.765 2.828 1.00 0.00 C ATOM 0 H LEU A 17 3.631 5.788 5.705 1.00 0.00 H new ATOM 0 HA LEU A 17 1.989 4.390 3.891 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.501 6.737 3.987 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.384 5.764 2.828 1.00 0.00 H new ATOM 0 HG LEU A 17 2.803 7.068 1.615 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.391 5.369 0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.055 4.796 0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.742 4.236 1.846 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.364 7.008 2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.645 5.991 3.467 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.269 7.657 3.422 1.00 0.00 H new ATOM 237 N SER A 18 5.151 3.395 3.832 1.00 0.00 N ATOM 238 CA SER A 18 6.020 2.248 3.532 1.00 0.00 C ATOM 239 C SER A 18 5.600 0.969 4.275 1.00 0.00 C ATOM 240 O SER A 18 5.768 -0.132 3.753 1.00 0.00 O ATOM 241 CB SER A 18 7.480 2.606 3.842 1.00 0.00 C ATOM 242 OG SER A 18 7.761 2.519 5.228 1.00 0.00 O ATOM 0 H SER A 18 5.650 4.190 4.230 1.00 0.00 H new ATOM 0 HA SER A 18 5.916 2.031 2.469 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.143 1.936 3.294 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.688 3.617 3.492 1.00 0.00 H new ATOM 0 HG SER A 18 7.025 2.919 5.737 1.00 0.00 H new ATOM 248 N ARG A 19 4.990 1.120 5.461 1.00 0.00 N ATOM 249 CA ARG A 19 4.426 0.034 6.264 1.00 0.00 C ATOM 250 C ARG A 19 3.133 -0.529 5.655 1.00 0.00 C ATOM 251 O ARG A 19 2.827 -1.701 5.861 1.00 0.00 O ATOM 252 CB ARG A 19 4.204 0.563 7.691 1.00 0.00 C ATOM 253 CG ARG A 19 3.875 -0.538 8.709 1.00 0.00 C ATOM 254 CD ARG A 19 4.826 -0.523 9.916 1.00 0.00 C ATOM 255 NE ARG A 19 5.977 -1.421 9.702 1.00 0.00 N ATOM 256 CZ ARG A 19 5.954 -2.746 9.806 1.00 0.00 C ATOM 257 NH1 ARG A 19 4.859 -3.392 10.150 1.00 0.00 N ATOM 258 NH2 ARG A 19 7.042 -3.435 9.558 1.00 0.00 N ATOM 0 H ARG A 19 4.874 2.034 5.898 1.00 0.00 H new ATOM 0 HA ARG A 19 5.125 -0.803 6.284 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.099 1.092 8.017 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.391 1.289 7.678 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.849 -0.413 9.056 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.929 -1.510 8.219 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.182 0.493 10.089 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.285 -0.828 10.812 1.00 0.00 H new ATOM 0 HE ARG A 19 6.866 -0.988 9.453 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.001 -2.875 10.344 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.869 -4.409 10.222 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.900 -2.954 9.287 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.031 -4.452 9.636 1.00 0.00 H new ATOM 272 N TYR A 20 2.409 0.280 4.875 1.00 0.00 N ATOM 273 CA TYR A 20 1.153 -0.077 4.216 1.00 0.00 C ATOM 274 C TYR A 20 1.389 -0.623 2.805 1.00 0.00 C ATOM 275 O TYR A 20 0.861 -1.671 2.436 1.00 0.00 O ATOM 276 CB TYR A 20 0.241 1.159 4.152 1.00 0.00 C ATOM 277 CG TYR A 20 -1.233 0.856 4.338 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.828 -0.266 3.728 1.00 0.00 C ATOM 279 CD2 TYR A 20 -2.012 1.695 5.157 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.173 -0.576 3.969 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.370 1.400 5.388 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.951 0.257 4.791 1.00 0.00 C ATOM 283 OH TYR A 20 -5.262 -0.049 4.991 1.00 0.00 O ATOM 0 H TYR A 20 2.695 1.239 4.679 1.00 0.00 H new ATOM 0 HA TYR A 20 0.675 -0.864 4.799 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.554 1.867 4.919 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.381 1.650 3.189 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.243 -0.892 3.070 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.567 2.568 5.610 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.612 -1.456 3.523 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.965 2.044 6.018 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.667 0.619 5.583 1.00 0.00 H new ATOM 293 N TYR A 21 2.223 0.052 2.011 1.00 0.00 N ATOM 294 CA TYR A 21 2.607 -0.383 0.666 1.00 0.00 C ATOM 295 C TYR A 21 3.180 -1.812 0.654 1.00 0.00 C ATOM 296 O TYR A 21 2.945 -2.576 -0.284 1.00 0.00 O ATOM 297 CB TYR A 21 3.607 0.632 0.095 1.00 0.00 C ATOM 298 CG TYR A 21 2.990 1.631 -0.867 1.00 0.00 C ATOM 299 CD1 TYR A 21 1.864 2.393 -0.494 1.00 0.00 C ATOM 300 CD2 TYR A 21 3.555 1.796 -2.147 1.00 0.00 C ATOM 301 CE1 TYR A 21 1.318 3.331 -1.389 1.00 0.00 C ATOM 302 CE2 TYR A 21 3.019 2.739 -3.042 1.00 0.00 C ATOM 303 CZ TYR A 21 1.905 3.520 -2.656 1.00 0.00 C ATOM 304 OH TYR A 21 1.411 4.463 -3.501 1.00 0.00 O ATOM 0 H TYR A 21 2.658 0.932 2.289 1.00 0.00 H new ATOM 0 HA TYR A 21 1.717 -0.418 0.037 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.069 1.175 0.920 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.403 0.093 -0.418 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.420 2.256 0.481 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.403 1.196 -2.442 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.449 3.906 -1.105 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.457 2.866 -4.021 1.00 0.00 H new ATOM 0 HH TYR A 21 1.932 4.463 -4.331 1.00 0.00 H new ATOM 314 N ALA A 22 3.849 -2.203 1.744 1.00 0.00 N ATOM 315 CA ALA A 22 4.349 -3.551 2.001 1.00 0.00 C ATOM 316 C ALA A 22 3.260 -4.572 2.410 1.00 0.00 C ATOM 317 O ALA A 22 3.575 -5.733 2.664 1.00 0.00 O ATOM 318 CB ALA A 22 5.478 -3.425 3.035 1.00 0.00 C ATOM 0 H ALA A 22 4.065 -1.557 2.503 1.00 0.00 H new ATOM 0 HA ALA A 22 4.729 -3.973 1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.881 -4.413 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.270 -2.792 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.086 -2.980 3.950 1.00 0.00 H new ATOM 324 N SER A 23 1.978 -4.182 2.428 1.00 0.00 N ATOM 325 CA SER A 23 0.830 -5.048 2.719 1.00 0.00 C ATOM 326 C SER A 23 0.151 -5.570 1.447 1.00 0.00 C ATOM 327 O SER A 23 -0.339 -6.700 1.422 1.00 0.00 O ATOM 328 CB SER A 23 -0.191 -4.276 3.562 1.00 0.00 C ATOM 329 OG SER A 23 -0.947 -5.185 4.331 1.00 0.00 O ATOM 0 H SER A 23 1.703 -3.219 2.233 1.00 0.00 H new ATOM 0 HA SER A 23 1.205 -5.912 3.267 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.320 -3.568 4.214 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.848 -3.695 2.915 1.00 0.00 H new ATOM 0 HG SER A 23 -1.599 -4.693 4.872 1.00 0.00 H new ATOM 335 N LEU A 24 0.183 -4.791 0.355 1.00 0.00 N ATOM 336 CA LEU A 24 -0.306 -5.236 -0.952 1.00 0.00 C ATOM 337 C LEU A 24 0.526 -6.414 -1.439 1.00 0.00 C ATOM 338 O LEU A 24 -0.039 -7.454 -1.772 1.00 0.00 O ATOM 339 CB LEU A 24 -0.361 -4.053 -1.944 1.00 0.00 C ATOM 340 CG LEU A 24 0.253 -4.244 -3.357 1.00 0.00 C ATOM 341 CD1 LEU A 24 -0.585 -5.172 -4.247 1.00 0.00 C ATOM 342 CD2 LEU A 24 0.451 -2.912 -4.087 1.00 0.00 C ATOM 0 H LEU A 24 0.548 -3.839 0.356 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.332 -5.595 -0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.407 -3.775 -2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.139 -3.205 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 24 1.224 -4.708 -3.182 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.108 -5.269 -5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.659 -6.154 -3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.583 -4.753 -4.371 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.883 -3.097 -5.071 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.511 -2.413 -4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.123 -2.277 -3.509 1.00 0.00 H new ATOM 354 N ARG A 25 1.863 -6.264 -1.439 1.00 0.00 N ATOM 355 CA ARG A 25 2.788 -7.282 -1.946 1.00 0.00 C ATOM 356 C ARG A 25 2.616 -8.623 -1.230 1.00 0.00 C ATOM 357 O ARG A 25 2.947 -9.662 -1.790 1.00 0.00 O ATOM 358 CB ARG A 25 4.243 -6.787 -1.850 1.00 0.00 C ATOM 359 CG ARG A 25 5.087 -7.308 -3.026 1.00 0.00 C ATOM 360 CD ARG A 25 6.590 -7.166 -2.753 1.00 0.00 C ATOM 361 NE ARG A 25 7.314 -6.614 -3.912 1.00 0.00 N ATOM 362 CZ ARG A 25 8.577 -6.203 -3.916 1.00 0.00 C ATOM 363 NH1 ARG A 25 9.344 -6.333 -2.857 1.00 0.00 N ATOM 364 NH2 ARG A 25 9.081 -5.632 -4.987 1.00 0.00 N ATOM 0 H ARG A 25 2.329 -5.429 -1.085 1.00 0.00 H new ATOM 0 HA ARG A 25 2.547 -7.449 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.259 -5.697 -1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.682 -7.119 -0.909 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.848 -8.356 -3.209 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.828 -6.759 -3.931 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.742 -6.518 -1.889 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.005 -8.141 -2.497 1.00 0.00 H new ATOM 0 HE ARG A 25 6.799 -6.541 -4.789 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.972 -6.757 -2.007 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.311 -6.010 -2.885 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.502 -5.504 -5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.051 -5.317 -4.988 1.00 0.00 H new ATOM 378 N HIS A 26 2.064 -8.584 -0.017 1.00 0.00 N ATOM 379 CA HIS A 26 1.714 -9.733 0.792 1.00 0.00 C ATOM 380 C HIS A 26 0.480 -10.456 0.228 1.00 0.00 C ATOM 381 O HIS A 26 0.588 -11.606 -0.195 1.00 0.00 O ATOM 382 CB HIS A 26 1.515 -9.258 2.240 1.00 0.00 C ATOM 383 CG HIS A 26 1.700 -10.344 3.260 1.00 0.00 C ATOM 384 ND1 HIS A 26 0.940 -10.514 4.393 1.00 0.00 N ATOM 385 CD2 HIS A 26 2.673 -11.308 3.256 1.00 0.00 C ATOM 386 CE1 HIS A 26 1.438 -11.577 5.049 1.00 0.00 C ATOM 387 NE2 HIS A 26 2.493 -12.088 4.399 1.00 0.00 N ATOM 0 H HIS A 26 1.841 -7.702 0.444 1.00 0.00 H new ATOM 0 HA HIS A 26 2.518 -10.469 0.773 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.218 -8.452 2.449 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.513 -8.842 2.342 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.439 -11.440 2.506 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.041 -11.967 5.975 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.055 -12.890 4.684 1.00 0.00 H new ATOM 395 N TYR A 27 -0.672 -9.773 0.160 1.00 0.00 N ATOM 396 CA TYR A 27 -1.899 -10.299 -0.451 1.00 0.00 C ATOM 397 C TYR A 27 -1.690 -10.739 -1.912 1.00 0.00 C ATOM 398 O TYR A 27 -2.180 -11.790 -2.315 1.00 0.00 O ATOM 399 CB TYR A 27 -3.032 -9.264 -0.332 1.00 0.00 C ATOM 400 CG TYR A 27 -4.032 -9.285 -1.480 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.782 -10.448 -1.753 1.00 0.00 C ATOM 402 CD2 TYR A 27 -4.117 -8.176 -2.345 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.590 -10.514 -2.904 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.937 -8.231 -3.490 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.665 -9.408 -3.778 1.00 0.00 C ATOM 406 OH TYR A 27 -6.410 -9.498 -4.911 1.00 0.00 O ATOM 0 H TYR A 27 -0.778 -8.829 0.532 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.183 -11.197 0.098 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.567 -9.436 0.602 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.592 -8.269 -0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.736 -11.290 -1.078 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.552 -7.281 -2.130 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.152 -11.411 -3.118 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.009 -7.376 -4.146 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.359 -8.652 -5.404 1.00 0.00 H new ATOM 416 N LEU A 28 -0.933 -9.980 -2.707 1.00 0.00 N ATOM 417 CA LEU A 28 -0.605 -10.353 -4.087 1.00 0.00 C ATOM 418 C LEU A 28 0.090 -11.733 -4.130 1.00 0.00 C ATOM 419 O LEU A 28 -0.223 -12.592 -4.962 1.00 0.00 O ATOM 420 CB LEU A 28 0.183 -9.186 -4.731 1.00 0.00 C ATOM 421 CG LEU A 28 1.581 -9.491 -5.306 1.00 0.00 C ATOM 422 CD1 LEU A 28 1.487 -10.301 -6.607 1.00 0.00 C ATOM 423 CD2 LEU A 28 2.386 -8.199 -5.515 1.00 0.00 C ATOM 0 H LEU A 28 -0.530 -9.090 -2.414 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.500 -10.493 -4.693 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.427 -8.774 -5.535 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.293 -8.403 -3.981 1.00 0.00 H new ATOM 0 HG LEU A 28 2.112 -10.102 -4.576 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.490 -10.499 -6.986 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.980 -11.246 -6.411 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.924 -9.734 -7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.367 -8.444 -5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.857 -7.549 -6.212 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.506 -7.687 -4.560 1.00 0.00 H new ATOM 435 N ASN A 29 0.996 -11.988 -3.178 1.00 0.00 N ATOM 436 CA ASN A 29 1.681 -13.272 -3.060 1.00 0.00 C ATOM 437 C ASN A 29 0.728 -14.399 -2.630 1.00 0.00 C ATOM 438 O ASN A 29 0.957 -15.560 -2.977 1.00 0.00 O ATOM 439 CB ASN A 29 2.857 -13.150 -2.076 1.00 0.00 C ATOM 440 CG ASN A 29 4.159 -13.695 -2.639 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.205 -14.501 -3.556 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.272 -13.276 -2.075 1.00 0.00 N ATOM 0 H ASN A 29 1.272 -11.307 -2.470 1.00 0.00 H new ATOM 0 HA ASN A 29 2.063 -13.537 -4.046 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.993 -12.102 -1.809 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.613 -13.684 -1.158 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.173 -13.624 -2.404 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.234 -12.603 -1.309 1.00 0.00 H new ATOM 449 N LEU A 30 -0.369 -14.048 -1.944 1.00 0.00 N ATOM 450 CA LEU A 30 -1.447 -14.959 -1.562 1.00 0.00 C ATOM 451 C LEU A 30 -2.254 -15.486 -2.761 1.00 0.00 C ATOM 452 O LEU A 30 -3.068 -16.390 -2.596 1.00 0.00 O ATOM 453 CB LEU A 30 -2.368 -14.306 -0.507 1.00 0.00 C ATOM 454 CG LEU A 30 -2.248 -14.907 0.901 1.00 0.00 C ATOM 455 CD1 LEU A 30 -3.136 -14.111 1.876 1.00 0.00 C ATOM 456 CD2 LEU A 30 -2.613 -16.399 0.954 1.00 0.00 C ATOM 0 H LEU A 30 -0.532 -13.091 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.971 -15.833 -1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.142 -13.241 -0.454 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.402 -14.396 -0.840 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.201 -14.833 1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.051 -14.537 2.876 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.812 -13.070 1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.174 -14.161 1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.508 -16.763 1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.643 -16.533 0.625 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.947 -16.960 0.299 1.00 0.00 H new ATOM 468 N VAL A 31 -1.994 -14.961 -3.962 1.00 0.00 N ATOM 469 CA VAL A 31 -2.560 -15.419 -5.237 1.00 0.00 C ATOM 470 C VAL A 31 -1.482 -16.046 -6.142 1.00 0.00 C ATOM 471 O VAL A 31 -1.800 -16.619 -7.183 1.00 0.00 O ATOM 472 CB VAL A 31 -3.302 -14.231 -5.896 1.00 0.00 C ATOM 473 CG1 VAL A 31 -3.833 -14.545 -7.302 1.00 0.00 C ATOM 474 CG2 VAL A 31 -4.488 -13.794 -5.020 1.00 0.00 C ATOM 0 H VAL A 31 -1.357 -14.173 -4.079 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.280 -16.219 -5.065 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.564 -13.435 -5.988 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.341 -13.668 -7.703 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.001 -14.812 -7.954 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.534 -15.378 -7.249 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.002 -12.958 -5.494 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.181 -14.627 -4.904 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.123 -13.487 -4.040 1.00 0.00 H new ATOM 484 N THR A 32 -0.205 -15.973 -5.741 1.00 0.00 N ATOM 485 CA THR A 32 0.932 -16.400 -6.565 1.00 0.00 C ATOM 486 C THR A 32 1.219 -17.900 -6.355 1.00 0.00 C ATOM 487 O THR A 32 0.382 -18.745 -6.668 1.00 0.00 O ATOM 488 CB THR A 32 2.133 -15.463 -6.315 1.00 0.00 C ATOM 489 OG1 THR A 32 1.742 -14.118 -6.503 1.00 0.00 O ATOM 490 CG2 THR A 32 3.296 -15.735 -7.283 1.00 0.00 C ATOM 0 H THR A 32 0.069 -15.612 -4.827 1.00 0.00 H new ATOM 0 HA THR A 32 0.698 -16.307 -7.626 1.00 0.00 H new ATOM 0 HB THR A 32 2.463 -15.649 -5.293 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.052 -13.883 -5.848 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.117 -15.051 -7.067 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.638 -16.763 -7.161 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.959 -15.585 -8.309 1.00 0.00 H new ATOM 498 N ARG A 33 2.388 -18.263 -5.805 1.00 0.00 N ATOM 499 CA ARG A 33 2.763 -19.632 -5.405 1.00 0.00 C ATOM 500 C ARG A 33 1.748 -20.313 -4.479 1.00 0.00 C ATOM 501 O ARG A 33 1.679 -21.542 -4.457 1.00 0.00 O ATOM 502 CB ARG A 33 4.136 -19.607 -4.711 1.00 0.00 C ATOM 503 CG ARG A 33 4.184 -18.579 -3.562 1.00 0.00 C ATOM 504 CD ARG A 33 5.372 -18.814 -2.633 1.00 0.00 C ATOM 505 NE ARG A 33 5.086 -18.288 -1.285 1.00 0.00 N ATOM 506 CZ ARG A 33 5.644 -18.688 -0.149 1.00 0.00 C ATOM 507 NH1 ARG A 33 6.583 -19.607 -0.130 1.00 0.00 N ATOM 508 NH2 ARG A 33 5.260 -18.175 0.996 1.00 0.00 N ATOM 0 H ARG A 33 3.128 -17.586 -5.619 1.00 0.00 H new ATOM 0 HA ARG A 33 2.791 -20.218 -6.323 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.363 -20.599 -4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.908 -19.369 -5.443 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.243 -17.573 -3.978 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.259 -18.633 -2.988 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.590 -19.880 -2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.260 -18.329 -3.038 1.00 0.00 H new ATOM 0 HE ARG A 33 4.391 -17.544 -1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.899 -20.031 -1.002 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.995 -19.896 0.757 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.529 -17.464 1.017 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.693 -18.487 1.865 1.00 0.00 H new ATOM 522 N GLN A 34 0.997 -19.513 -3.714 1.00 0.00 N ATOM 523 CA GLN A 34 -0.127 -19.912 -2.879 1.00 0.00 C ATOM 524 C GLN A 34 -1.226 -20.486 -3.768 1.00 0.00 C ATOM 525 O GLN A 34 -2.081 -19.755 -4.267 1.00 0.00 O ATOM 526 CB GLN A 34 -0.614 -18.693 -2.075 1.00 0.00 C ATOM 527 CG GLN A 34 0.279 -18.436 -0.850 1.00 0.00 C ATOM 528 CD GLN A 34 -0.012 -19.396 0.301 1.00 0.00 C ATOM 529 OE1 GLN A 34 -1.146 -19.674 0.655 1.00 0.00 O ATOM 530 NE2 GLN A 34 1.002 -19.934 0.946 1.00 0.00 N ATOM 0 H GLN A 34 1.174 -18.510 -3.663 1.00 0.00 H new ATOM 0 HA GLN A 34 0.169 -20.684 -2.169 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.618 -17.811 -2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.642 -18.856 -1.750 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.325 -18.531 -1.141 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.135 -17.411 -0.509 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.958 -19.715 0.666 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.831 -20.570 1.725 1.00 0.00 H new ATOM 539 N ARG A 35 -1.158 -21.806 -3.990 1.00 0.00 N ATOM 540 CA ARG A 35 -2.103 -22.580 -4.793 1.00 0.00 C ATOM 541 C ARG A 35 -3.538 -22.187 -4.446 1.00 0.00 C ATOM 542 O ARG A 35 -4.047 -22.510 -3.373 1.00 0.00 O ATOM 543 CB ARG A 35 -1.878 -24.084 -4.591 1.00 0.00 C ATOM 544 CG ARG A 35 -2.817 -24.952 -5.455 1.00 0.00 C ATOM 545 CD ARG A 35 -2.367 -25.056 -6.920 1.00 0.00 C ATOM 546 NE ARG A 35 -2.798 -23.911 -7.747 1.00 0.00 N ATOM 547 CZ ARG A 35 -2.211 -23.472 -8.858 1.00 0.00 C ATOM 548 NH1 ARG A 35 -1.122 -24.030 -9.339 1.00 0.00 N ATOM 549 NH2 ARG A 35 -2.719 -22.457 -9.517 1.00 0.00 N ATOM 0 H ARG A 35 -0.413 -22.382 -3.598 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.934 -22.355 -5.846 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.843 -24.327 -4.831 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.028 -24.331 -3.540 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.873 -25.953 -5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.823 -24.534 -5.419 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.280 -25.131 -6.954 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.764 -25.976 -7.350 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.628 -23.406 -7.436 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.701 -24.825 -8.858 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.698 -23.668 -10.193 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.567 -22.002 -9.178 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.266 -22.123 -10.368 1.00 0.00 H new ATOM 563 N TYR A 36 -4.170 -21.483 -5.380 1.00 0.00 N ATOM 564 CA TYR A 36 -5.528 -20.994 -5.235 1.00 0.00 C ATOM 565 C TYR A 36 -6.520 -22.163 -5.148 1.00 0.00 C ATOM 566 O TYR A 36 -6.821 -22.827 -6.130 1.00 0.00 O ATOM 567 CB TYR A 36 -5.829 -20.040 -6.393 1.00 0.00 C ATOM 568 CG TYR A 36 -7.039 -19.169 -6.140 1.00 0.00 C ATOM 569 CD1 TYR A 36 -8.336 -19.676 -6.352 1.00 0.00 C ATOM 570 CD2 TYR A 36 -6.860 -17.854 -5.668 1.00 0.00 C ATOM 571 CE1 TYR A 36 -9.457 -18.859 -6.114 1.00 0.00 C ATOM 572 CE2 TYR A 36 -7.977 -17.034 -5.434 1.00 0.00 C ATOM 573 CZ TYR A 36 -9.276 -17.533 -5.663 1.00 0.00 C ATOM 574 OH TYR A 36 -10.343 -16.710 -5.488 1.00 0.00 O ATOM 0 H TYR A 36 -3.742 -21.235 -6.272 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.637 -20.440 -4.302 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -4.961 -19.405 -6.568 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.989 -20.620 -7.302 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -8.470 -20.691 -6.697 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.865 -17.476 -5.486 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -10.453 -19.245 -6.276 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.841 -16.023 -5.079 1.00 0.00 H new ATOM 0 HH TYR A 36 -10.033 -15.835 -5.172 1.00 0.00 H new HETATM 584 N NH2 A 37 -7.012 -22.481 -3.964 1.00 0.00 N TER 587 NH2 A 37