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+ -109:sc= 0.127 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -143:sc=-0.00981 (180deg=-0.0764) USER MOD Single : A 13 SER OG : rot 180:sc= 0.088 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= -0.347 X(o=-0.35,f=-0.16) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 32 THR OG1 : rot 72:sc= 0.723 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 -6.777 -4.699 -11.920 1.00 0.00 N ATOM 2 CA TYR A 1 -6.772 -5.402 -10.618 1.00 0.00 C ATOM 3 C TYR A 1 -7.444 -4.549 -9.543 1.00 0.00 C ATOM 4 O TYR A 1 -7.540 -3.338 -9.739 1.00 0.00 O ATOM 5 CB TYR A 1 -5.338 -5.783 -10.222 1.00 0.00 C ATOM 6 CG TYR A 1 -4.877 -7.075 -10.867 1.00 0.00 C ATOM 7 CD1 TYR A 1 -5.523 -8.286 -10.543 1.00 0.00 C ATOM 8 CD2 TYR A 1 -3.805 -7.072 -11.783 1.00 0.00 C ATOM 9 CE1 TYR A 1 -5.111 -9.490 -11.141 1.00 0.00 C ATOM 10 CE2 TYR A 1 -3.394 -8.276 -12.389 1.00 0.00 C ATOM 11 CZ TYR A 1 -4.054 -9.487 -12.074 1.00 0.00 C ATOM 12 OH TYR A 1 -3.695 -10.654 -12.673 1.00 0.00 O ATOM 0 H1 TYR A 1 -7.445 -5.167 -12.565 1.00 0.00 H new ATOM 0 H2 TYR A 1 -7.066 -3.710 -11.779 1.00 0.00 H new ATOM 0 H3 TYR A 1 -5.823 -4.725 -12.332 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.347 -6.323 -10.714 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -4.661 -4.978 -10.507 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -5.279 -5.881 -9.138 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.337 -8.289 -9.833 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -3.299 -6.148 -12.020 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -5.604 -10.416 -10.886 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.576 -8.274 -13.094 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.952 -10.490 -13.291 1.00 0.00 H new ATOM 24 N PRO A 2 -7.938 -5.153 -8.443 1.00 0.00 N ATOM 25 CA PRO A 2 -8.489 -4.405 -7.321 1.00 0.00 C ATOM 26 C PRO A 2 -7.374 -3.630 -6.606 1.00 0.00 C ATOM 27 O PRO A 2 -6.314 -4.181 -6.306 1.00 0.00 O ATOM 28 CB PRO A 2 -9.172 -5.433 -6.413 1.00 0.00 C ATOM 29 CG PRO A 2 -8.550 -6.782 -6.778 1.00 0.00 C ATOM 30 CD PRO A 2 -7.880 -6.577 -8.136 1.00 0.00 C ATOM 0 HA PRO A 2 -9.215 -3.657 -7.639 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.008 -5.197 -5.361 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.250 -5.442 -6.573 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.824 -7.094 -6.027 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.310 -7.562 -6.830 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.846 -6.922 -8.109 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.389 -7.156 -8.906 1.00 0.00 H new ATOM 38 N ALA A 3 -7.615 -2.340 -6.359 1.00 0.00 N ATOM 39 CA ALA A 3 -6.733 -1.503 -5.551 1.00 0.00 C ATOM 40 C ALA A 3 -6.902 -1.833 -4.057 1.00 0.00 C ATOM 41 O ALA A 3 -7.924 -2.385 -3.644 1.00 0.00 O ATOM 42 CB ALA A 3 -7.020 -0.021 -5.847 1.00 0.00 C ATOM 0 H ALA A 3 -8.433 -1.847 -6.717 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.694 -1.706 -5.810 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.362 0.605 -5.244 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.844 0.180 -6.904 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.058 0.204 -5.603 1.00 0.00 H new ATOM 48 N LYS A 4 -5.910 -1.457 -3.240 1.00 0.00 N ATOM 49 CA LYS A 4 -5.955 -1.638 -1.785 1.00 0.00 C ATOM 50 C LYS A 4 -6.414 -0.340 -1.097 1.00 0.00 C ATOM 51 O LYS A 4 -6.259 0.736 -1.678 1.00 0.00 O ATOM 52 CB LYS A 4 -4.572 -2.101 -1.288 1.00 0.00 C ATOM 53 CG LYS A 4 -4.603 -3.415 -0.469 1.00 0.00 C ATOM 54 CD LYS A 4 -3.747 -3.381 0.818 1.00 0.00 C ATOM 55 CE LYS A 4 -4.203 -4.463 1.811 1.00 0.00 C ATOM 56 NZ LYS A 4 -4.959 -3.910 2.962 1.00 0.00 N ATOM 0 H LYS A 4 -5.051 -1.017 -3.571 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.683 -2.408 -1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.915 -2.236 -2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.136 -1.313 -0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.635 -3.637 -0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.256 -4.232 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.698 -3.533 0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.824 -2.399 1.284 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.826 -5.189 1.289 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.330 -5.000 2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.715 -4.439 3.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.713 -2.908 3.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.979 -3.995 2.780 1.00 0.00 H new ATOM 70 N PRO A 5 -6.939 -0.419 0.143 1.00 0.00 N ATOM 71 CA PRO A 5 -7.298 0.762 0.914 1.00 0.00 C ATOM 72 C PRO A 5 -6.035 1.553 1.274 1.00 0.00 C ATOM 73 O PRO A 5 -4.963 0.967 1.389 1.00 0.00 O ATOM 74 CB PRO A 5 -8.036 0.234 2.152 1.00 0.00 C ATOM 75 CG PRO A 5 -7.584 -1.217 2.319 1.00 0.00 C ATOM 76 CD PRO A 5 -6.980 -1.606 0.976 1.00 0.00 C ATOM 0 HA PRO A 5 -7.935 1.453 0.361 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.790 0.824 3.035 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.116 0.294 2.019 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.852 -1.311 3.122 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.423 -1.864 2.575 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.977 -2.011 1.112 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.577 -2.385 0.501 1.00 0.00 H new ATOM 84 N GLU A 6 -6.177 2.870 1.444 1.00 0.00 N ATOM 85 CA GLU A 6 -5.148 3.815 1.889 1.00 0.00 C ATOM 86 C GLU A 6 -5.769 5.213 1.989 1.00 0.00 C ATOM 87 O GLU A 6 -6.446 5.664 1.066 1.00 0.00 O ATOM 88 CB GLU A 6 -3.943 3.846 0.929 1.00 0.00 C ATOM 89 CG GLU A 6 -2.875 4.861 1.359 1.00 0.00 C ATOM 90 CD GLU A 6 -1.657 4.783 0.439 1.00 0.00 C ATOM 91 OE1 GLU A 6 -1.716 5.438 -0.630 1.00 0.00 O ATOM 92 OE2 GLU A 6 -0.693 4.075 0.814 1.00 0.00 O ATOM 0 H GLU A 6 -7.067 3.334 1.264 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.781 3.490 2.862 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.497 2.853 0.879 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.289 4.091 -0.075 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.292 5.868 1.335 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.573 4.666 2.388 1.00 0.00 H new ATOM 99 N ALA A 7 -5.519 5.890 3.113 1.00 0.00 N ATOM 100 CA ALA A 7 -5.944 7.259 3.387 1.00 0.00 C ATOM 101 C ALA A 7 -5.172 7.789 4.612 1.00 0.00 C ATOM 102 O ALA A 7 -5.585 7.526 5.748 1.00 0.00 O ATOM 103 CB ALA A 7 -7.465 7.298 3.609 1.00 0.00 C ATOM 0 H ALA A 7 -4.994 5.480 3.886 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.721 7.903 2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.777 8.322 3.813 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.973 6.936 2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.725 6.664 4.456 1.00 0.00 H new ATOM 109 N PRO A 8 -4.027 8.475 4.414 1.00 0.00 N ATOM 110 CA PRO A 8 -3.306 9.102 5.510 1.00 0.00 C ATOM 111 C PRO A 8 -4.084 10.317 6.035 1.00 0.00 C ATOM 112 O PRO A 8 -4.667 11.086 5.270 1.00 0.00 O ATOM 113 CB PRO A 8 -1.930 9.476 4.957 1.00 0.00 C ATOM 114 CG PRO A 8 -2.104 9.533 3.436 1.00 0.00 C ATOM 115 CD PRO A 8 -3.405 8.788 3.134 1.00 0.00 C ATOM 0 HA PRO A 8 -3.192 8.434 6.364 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.596 10.436 5.350 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.179 8.738 5.239 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.155 10.564 3.087 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.260 9.066 2.929 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.068 9.402 2.524 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.205 7.877 2.570 1.00 0.00 H new ATOM 123 N GLY A 9 -4.079 10.469 7.361 1.00 0.00 N ATOM 124 CA GLY A 9 -4.699 11.574 8.089 1.00 0.00 C ATOM 125 C GLY A 9 -3.648 12.373 8.860 1.00 0.00 C ATOM 126 O GLY A 9 -2.536 12.580 8.380 1.00 0.00 O ATOM 0 H GLY A 9 -3.624 9.798 7.980 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.220 12.229 7.391 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.447 11.186 8.780 1.00 0.00 H new ATOM 130 N GLU A 10 -3.988 12.798 10.078 1.00 0.00 N ATOM 131 CA GLU A 10 -3.112 13.590 10.952 1.00 0.00 C ATOM 132 C GLU A 10 -2.418 12.729 12.038 1.00 0.00 C ATOM 133 O GLU A 10 -2.045 13.229 13.097 1.00 0.00 O ATOM 134 CB GLU A 10 -3.905 14.806 11.500 1.00 0.00 C ATOM 135 CG GLU A 10 -3.394 16.167 10.965 1.00 0.00 C ATOM 136 CD GLU A 10 -4.212 16.774 9.803 1.00 0.00 C ATOM 137 OE1 GLU A 10 -5.460 16.680 9.849 1.00 0.00 O ATOM 138 OE2 GLU A 10 -3.598 17.397 8.899 1.00 0.00 O ATOM 0 H GLU A 10 -4.897 12.599 10.495 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.278 13.983 10.371 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.957 14.693 11.237 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.847 14.807 12.588 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.382 16.880 11.789 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.363 16.044 10.635 1.00 0.00 H new ATOM 145 N ASP A 11 -2.230 11.423 11.783 1.00 0.00 N ATOM 146 CA ASP A 11 -1.659 10.465 12.745 1.00 0.00 C ATOM 147 C ASP A 11 -0.891 9.323 12.049 1.00 0.00 C ATOM 148 O ASP A 11 -1.173 8.143 12.249 1.00 0.00 O ATOM 149 CB ASP A 11 -2.777 9.944 13.675 1.00 0.00 C ATOM 150 CG ASP A 11 -2.262 9.359 15.001 1.00 0.00 C ATOM 151 OD1 ASP A 11 -1.028 9.367 15.223 1.00 0.00 O ATOM 152 OD2 ASP A 11 -3.123 8.921 15.802 1.00 0.00 O ATOM 0 H ASP A 11 -2.474 10.997 10.889 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.917 10.982 13.353 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.465 10.761 13.892 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.347 9.178 13.148 1.00 0.00 H new ATOM 157 N ALA A 12 0.059 9.682 11.176 1.00 0.00 N ATOM 158 CA ALA A 12 0.875 8.744 10.404 1.00 0.00 C ATOM 159 C ALA A 12 2.126 9.443 9.847 1.00 0.00 C ATOM 160 O ALA A 12 2.034 10.491 9.210 1.00 0.00 O ATOM 161 CB ALA A 12 0.020 8.152 9.271 1.00 0.00 C ATOM 0 H ALA A 12 0.285 10.658 10.984 1.00 0.00 H new ATOM 0 HA ALA A 12 1.215 7.937 11.053 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.620 7.452 8.690 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.837 7.630 9.697 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.330 8.955 8.622 1.00 0.00 H new ATOM 167 N SER A 13 3.306 8.861 10.094 1.00 0.00 N ATOM 168 CA SER A 13 4.590 9.267 9.509 1.00 0.00 C ATOM 169 C SER A 13 4.709 8.855 8.032 1.00 0.00 C ATOM 170 O SER A 13 3.873 8.127 7.500 1.00 0.00 O ATOM 171 CB SER A 13 5.755 8.680 10.339 1.00 0.00 C ATOM 172 OG SER A 13 5.367 7.564 11.127 1.00 0.00 O ATOM 0 H SER A 13 3.396 8.067 10.728 1.00 0.00 H new ATOM 0 HA SER A 13 4.641 10.355 9.539 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.559 8.381 9.666 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.157 9.456 10.991 1.00 0.00 H new ATOM 0 HG SER A 13 6.141 7.233 11.628 1.00 0.00 H new ATOM 178 N ALA A 14 5.807 9.252 7.371 1.00 0.00 N ATOM 179 CA ALA A 14 6.104 8.839 5.994 1.00 0.00 C ATOM 180 C ALA A 14 6.351 7.315 5.850 1.00 0.00 C ATOM 181 O ALA A 14 6.317 6.781 4.744 1.00 0.00 O ATOM 182 CB ALA A 14 7.295 9.667 5.485 1.00 0.00 C ATOM 0 H ALA A 14 6.512 9.867 7.777 1.00 0.00 H new ATOM 0 HA ALA A 14 5.227 9.034 5.378 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.531 9.374 4.462 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.039 10.726 5.509 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.161 9.489 6.122 1.00 0.00 H new ATOM 188 N GLU A 15 6.562 6.605 6.968 1.00 0.00 N ATOM 189 CA GLU A 15 6.771 5.154 7.015 1.00 0.00 C ATOM 190 C GLU A 15 5.460 4.351 6.983 1.00 0.00 C ATOM 191 O GLU A 15 5.423 3.282 6.376 1.00 0.00 O ATOM 192 CB GLU A 15 7.557 4.796 8.287 1.00 0.00 C ATOM 193 CG GLU A 15 8.156 3.377 8.234 1.00 0.00 C ATOM 194 CD GLU A 15 7.733 2.512 9.436 1.00 0.00 C ATOM 195 OE1 GLU A 15 8.008 2.937 10.584 1.00 0.00 O ATOM 196 OE2 GLU A 15 7.137 1.435 9.193 1.00 0.00 O ATOM 0 H GLU A 15 6.592 7.039 7.890 1.00 0.00 H new ATOM 0 HA GLU A 15 7.330 4.883 6.120 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.359 5.520 8.430 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.898 4.876 9.151 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.843 2.888 7.311 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.243 3.446 8.205 1.00 0.00 H new ATOM 203 N GLU A 16 4.373 4.870 7.576 1.00 0.00 N ATOM 204 CA GLU A 16 3.041 4.238 7.564 1.00 0.00 C ATOM 205 C GLU A 16 2.590 3.917 6.131 1.00 0.00 C ATOM 206 O GLU A 16 2.026 2.857 5.865 1.00 0.00 O ATOM 207 CB GLU A 16 2.021 5.165 8.259 1.00 0.00 C ATOM 208 CG GLU A 16 1.693 4.765 9.710 1.00 0.00 C ATOM 209 CD GLU A 16 0.246 4.264 9.871 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.185 3.426 9.044 1.00 0.00 O ATOM 211 OE2 GLU A 16 -0.425 4.730 10.818 1.00 0.00 O ATOM 0 H GLU A 16 4.394 5.754 8.085 1.00 0.00 H new ATOM 0 HA GLU A 16 3.100 3.296 8.109 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.409 6.183 8.253 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.099 5.172 7.678 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.382 3.985 10.033 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.852 5.622 10.365 1.00 0.00 H new ATOM 218 N LEU A 17 2.921 4.798 5.182 1.00 0.00 N ATOM 219 CA LEU A 17 2.675 4.581 3.762 1.00 0.00 C ATOM 220 C LEU A 17 3.452 3.378 3.216 1.00 0.00 C ATOM 221 O LEU A 17 2.882 2.520 2.541 1.00 0.00 O ATOM 222 CB LEU A 17 3.039 5.862 2.992 1.00 0.00 C ATOM 223 CG LEU A 17 2.023 6.156 1.878 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.683 6.609 2.478 1.00 0.00 C ATOM 225 CD2 LEU A 17 2.564 7.251 0.952 1.00 0.00 C ATOM 0 H LEU A 17 3.372 5.690 5.385 1.00 0.00 H new ATOM 0 HA LEU A 17 1.618 4.353 3.626 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.078 6.704 3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.034 5.758 2.560 1.00 0.00 H new ATOM 0 HG LEU A 17 1.864 5.242 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.025 6.813 1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.287 5.822 3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.835 7.514 3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.838 7.454 0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.739 8.160 1.527 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.501 6.919 0.505 1.00 0.00 H new ATOM 237 N SER A 18 4.751 3.288 3.537 1.00 0.00 N ATOM 238 CA SER A 18 5.569 2.123 3.203 1.00 0.00 C ATOM 239 C SER A 18 4.984 0.861 3.827 1.00 0.00 C ATOM 240 O SER A 18 4.903 -0.143 3.132 1.00 0.00 O ATOM 241 CB SER A 18 7.026 2.297 3.638 1.00 0.00 C ATOM 242 OG SER A 18 7.832 1.322 2.999 1.00 0.00 O ATOM 0 H SER A 18 5.258 4.020 4.034 1.00 0.00 H new ATOM 0 HA SER A 18 5.559 2.026 2.117 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.376 3.297 3.382 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.107 2.198 4.720 1.00 0.00 H new ATOM 0 HG SER A 18 8.765 1.435 3.277 1.00 0.00 H new ATOM 248 N ARG A 19 4.536 0.900 5.093 1.00 0.00 N ATOM 249 CA ARG A 19 3.862 -0.226 5.762 1.00 0.00 C ATOM 250 C ARG A 19 2.611 -0.697 5.004 1.00 0.00 C ATOM 251 O ARG A 19 2.286 -1.884 5.025 1.00 0.00 O ATOM 252 CB ARG A 19 3.505 0.176 7.206 1.00 0.00 C ATOM 253 CG ARG A 19 3.144 -1.036 8.082 1.00 0.00 C ATOM 254 CD ARG A 19 4.168 -1.235 9.200 1.00 0.00 C ATOM 255 NE ARG A 19 3.971 -2.533 9.871 1.00 0.00 N ATOM 256 CZ ARG A 19 4.893 -3.232 10.520 1.00 0.00 C ATOM 257 NH1 ARG A 19 6.111 -2.766 10.689 1.00 0.00 N ATOM 258 NH2 ARG A 19 4.603 -4.417 11.011 1.00 0.00 N ATOM 0 H ARG A 19 4.633 1.723 5.687 1.00 0.00 H new ATOM 0 HA ARG A 19 4.552 -1.070 5.774 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.348 0.704 7.652 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.666 0.871 7.189 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.153 -0.894 8.514 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.097 -1.933 7.465 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.176 -1.183 8.788 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.079 -0.428 9.927 1.00 0.00 H new ATOM 0 HE ARG A 19 3.033 -2.933 9.832 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.363 -1.850 10.318 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.804 -3.321 11.191 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.666 -4.802 10.894 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.315 -4.951 11.509 1.00 0.00 H new ATOM 272 N TYR A 20 1.939 0.224 4.311 1.00 0.00 N ATOM 273 CA TYR A 20 0.769 -0.034 3.479 1.00 0.00 C ATOM 274 C TYR A 20 1.157 -0.646 2.128 1.00 0.00 C ATOM 275 O TYR A 20 0.740 -1.758 1.798 1.00 0.00 O ATOM 276 CB TYR A 20 -0.023 1.276 3.289 1.00 0.00 C ATOM 277 CG TYR A 20 -1.500 1.163 3.606 1.00 0.00 C ATOM 278 CD1 TYR A 20 -2.221 -0.001 3.272 1.00 0.00 C ATOM 279 CD2 TYR A 20 -2.144 2.225 4.268 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.566 -0.123 3.659 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.496 2.114 4.639 1.00 0.00 C ATOM 282 CZ TYR A 20 -4.208 0.930 4.344 1.00 0.00 C ATOM 283 OH TYR A 20 -5.509 0.791 4.720 1.00 0.00 O ATOM 0 H TYR A 20 2.208 1.208 4.316 1.00 0.00 H new ATOM 0 HA TYR A 20 0.138 -0.765 3.985 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.415 2.047 3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.091 1.609 2.257 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.741 -0.796 2.721 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.598 3.129 4.492 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.111 -1.027 3.431 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.988 2.930 5.147 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.804 1.603 5.182 1.00 0.00 H new ATOM 293 N TYR A 21 1.986 0.063 1.354 1.00 0.00 N ATOM 294 CA TYR A 21 2.468 -0.372 0.042 1.00 0.00 C ATOM 295 C TYR A 21 3.250 -1.697 0.120 1.00 0.00 C ATOM 296 O TYR A 21 3.109 -2.555 -0.754 1.00 0.00 O ATOM 297 CB TYR A 21 3.293 0.764 -0.589 1.00 0.00 C ATOM 298 CG TYR A 21 2.531 1.593 -1.611 1.00 0.00 C ATOM 299 CD1 TYR A 21 1.389 2.329 -1.234 1.00 0.00 C ATOM 300 CD2 TYR A 21 2.969 1.626 -2.952 1.00 0.00 C ATOM 301 CE1 TYR A 21 0.683 3.083 -2.191 1.00 0.00 C ATOM 302 CE2 TYR A 21 2.263 2.374 -3.914 1.00 0.00 C ATOM 303 CZ TYR A 21 1.110 3.102 -3.534 1.00 0.00 C ATOM 304 OH TYR A 21 0.403 3.814 -4.454 1.00 0.00 O ATOM 0 H TYR A 21 2.348 0.976 1.630 1.00 0.00 H new ATOM 0 HA TYR A 21 1.613 -0.582 -0.601 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.650 1.422 0.203 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.173 0.336 -1.068 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.054 2.314 -0.207 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.851 1.074 -3.242 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.188 3.648 -1.895 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.601 2.392 -4.940 1.00 0.00 H new ATOM 0 HH TYR A 21 0.828 3.726 -5.333 1.00 0.00 H new ATOM 314 N ALA A 22 3.997 -1.920 1.208 1.00 0.00 N ATOM 315 CA ALA A 22 4.707 -3.167 1.499 1.00 0.00 C ATOM 316 C ALA A 22 3.780 -4.346 1.850 1.00 0.00 C ATOM 317 O ALA A 22 4.262 -5.472 1.976 1.00 0.00 O ATOM 318 CB ALA A 22 5.724 -2.912 2.620 1.00 0.00 C ATOM 0 H ALA A 22 4.127 -1.213 1.932 1.00 0.00 H new ATOM 0 HA ALA A 22 5.217 -3.471 0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.258 -3.836 2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.435 -2.150 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.202 -2.569 3.513 1.00 0.00 H new ATOM 324 N SER A 23 2.463 -4.128 1.965 1.00 0.00 N ATOM 325 CA SER A 23 1.476 -5.195 2.147 1.00 0.00 C ATOM 326 C SER A 23 0.968 -5.751 0.806 1.00 0.00 C ATOM 327 O SER A 23 0.526 -6.901 0.738 1.00 0.00 O ATOM 328 CB SER A 23 0.323 -4.672 3.019 1.00 0.00 C ATOM 329 OG SER A 23 0.130 -5.516 4.135 1.00 0.00 O ATOM 0 H SER A 23 2.051 -3.195 1.934 1.00 0.00 H new ATOM 0 HA SER A 23 1.957 -6.031 2.654 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.543 -3.659 3.355 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.593 -4.621 2.430 1.00 0.00 H new ATOM 0 HG SER A 23 -0.606 -5.171 4.683 1.00 0.00 H new ATOM 335 N LEU A 24 1.091 -4.981 -0.288 1.00 0.00 N ATOM 336 CA LEU A 24 0.647 -5.377 -1.631 1.00 0.00 C ATOM 337 C LEU A 24 1.522 -6.495 -2.186 1.00 0.00 C ATOM 338 O LEU A 24 1.005 -7.502 -2.668 1.00 0.00 O ATOM 339 CB LEU A 24 0.653 -4.168 -2.594 1.00 0.00 C ATOM 340 CG LEU A 24 -0.043 -2.915 -2.039 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.097 -1.693 -2.954 1.00 0.00 C ATOM 342 CD2 LEU A 24 -1.521 -3.193 -1.828 1.00 0.00 C ATOM 0 H LEU A 24 1.509 -4.051 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.375 -5.747 -1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.685 -3.918 -2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.166 -4.458 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 24 0.451 -2.683 -1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.416 -0.842 -2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.153 -1.454 -3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.346 -1.913 -3.925 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.007 -2.300 -1.435 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.979 -3.466 -2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.640 -4.013 -1.119 1.00 0.00 H new ATOM 354 N ARG A 25 2.847 -6.346 -2.044 1.00 0.00 N ATOM 355 CA ARG A 25 3.836 -7.365 -2.409 1.00 0.00 C ATOM 356 C ARG A 25 3.643 -8.677 -1.638 1.00 0.00 C ATOM 357 O ARG A 25 4.084 -9.725 -2.108 1.00 0.00 O ATOM 358 CB ARG A 25 5.255 -6.790 -2.230 1.00 0.00 C ATOM 359 CG ARG A 25 6.325 -7.747 -2.787 1.00 0.00 C ATOM 360 CD ARG A 25 7.647 -7.050 -3.141 1.00 0.00 C ATOM 361 NE ARG A 25 8.558 -6.924 -1.989 1.00 0.00 N ATOM 362 CZ ARG A 25 9.720 -6.277 -1.968 1.00 0.00 C ATOM 363 NH1 ARG A 25 10.150 -5.582 -2.997 1.00 0.00 N ATOM 364 NH2 ARG A 25 10.479 -6.311 -0.900 1.00 0.00 N ATOM 0 H ARG A 25 3.267 -5.497 -1.665 1.00 0.00 H new ATOM 0 HA ARG A 25 3.691 -7.622 -3.458 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.326 -5.828 -2.738 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.444 -6.607 -1.172 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.521 -8.528 -2.052 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.933 -8.239 -3.677 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.146 -7.610 -3.932 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.433 -6.058 -3.538 1.00 0.00 H new ATOM 0 HE ARG A 25 8.269 -7.378 -1.122 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.587 -5.527 -3.846 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.046 -5.098 -2.947 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.180 -6.836 -0.078 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.369 -5.813 -0.891 1.00 0.00 H new ATOM 378 N HIS A 26 2.961 -8.632 -0.490 1.00 0.00 N ATOM 379 CA HIS A 26 2.652 -9.807 0.311 1.00 0.00 C ATOM 380 C HIS A 26 1.335 -10.451 -0.138 1.00 0.00 C ATOM 381 O HIS A 26 1.320 -11.634 -0.474 1.00 0.00 O ATOM 382 CB HIS A 26 2.661 -9.418 1.798 1.00 0.00 C ATOM 383 CG HIS A 26 3.117 -10.517 2.728 1.00 0.00 C ATOM 384 ND1 HIS A 26 2.803 -10.603 4.065 1.00 0.00 N ATOM 385 CD2 HIS A 26 3.985 -11.542 2.446 1.00 0.00 C ATOM 386 CE1 HIS A 26 3.457 -11.665 4.571 1.00 0.00 C ATOM 387 NE2 HIS A 26 4.187 -12.265 3.621 1.00 0.00 N ATOM 0 H HIS A 26 2.606 -7.763 -0.090 1.00 0.00 H new ATOM 0 HA HIS A 26 3.416 -10.570 0.163 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.311 -8.553 1.931 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.656 -9.109 2.086 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.432 -11.751 1.485 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.401 -11.989 5.600 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.776 -13.090 3.735 1.00 0.00 H new ATOM 395 N TYR A 27 0.254 -9.660 -0.233 1.00 0.00 N ATOM 396 CA TYR A 27 -1.037 -10.094 -0.777 1.00 0.00 C ATOM 397 C TYR A 27 -0.914 -10.710 -2.184 1.00 0.00 C ATOM 398 O TYR A 27 -1.532 -11.739 -2.454 1.00 0.00 O ATOM 399 CB TYR A 27 -2.017 -8.914 -0.757 1.00 0.00 C ATOM 400 CG TYR A 27 -3.238 -9.085 -1.646 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.124 -10.165 -1.455 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.453 -8.183 -2.706 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.234 -10.332 -2.309 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.557 -8.348 -3.564 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.457 -9.415 -3.360 1.00 0.00 C ATOM 406 OH TYR A 27 -6.551 -9.529 -4.163 1.00 0.00 O ATOM 0 H TYR A 27 0.256 -8.687 0.071 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.422 -10.892 -0.142 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.351 -8.754 0.268 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.485 -8.013 -1.063 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.952 -10.867 -0.652 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.769 -7.362 -2.861 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.912 -11.159 -2.160 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.715 -7.657 -4.379 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.543 -8.812 -4.831 1.00 0.00 H new ATOM 416 N LEU A 28 -0.083 -10.138 -3.067 1.00 0.00 N ATOM 417 CA LEU A 28 0.181 -10.720 -4.388 1.00 0.00 C ATOM 418 C LEU A 28 0.824 -12.114 -4.299 1.00 0.00 C ATOM 419 O LEU A 28 0.428 -13.048 -5.004 1.00 0.00 O ATOM 420 CB LEU A 28 1.061 -9.763 -5.223 1.00 0.00 C ATOM 421 CG LEU A 28 0.234 -8.946 -6.229 1.00 0.00 C ATOM 422 CD1 LEU A 28 1.071 -7.813 -6.839 1.00 0.00 C ATOM 423 CD2 LEU A 28 -0.290 -9.838 -7.367 1.00 0.00 C ATOM 0 H LEU A 28 0.419 -9.269 -2.888 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.780 -10.850 -4.885 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.592 -9.085 -4.555 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.816 -10.339 -5.758 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.608 -8.523 -5.681 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.462 -7.251 -7.547 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.414 -7.147 -6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.932 -8.235 -7.357 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.871 -9.235 -8.064 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.552 -10.289 -7.892 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.922 -10.623 -6.952 1.00 0.00 H new ATOM 435 N ASN A 29 1.807 -12.276 -3.406 1.00 0.00 N ATOM 436 CA ASN A 29 2.427 -13.575 -3.168 1.00 0.00 C ATOM 437 C ASN A 29 1.437 -14.574 -2.554 1.00 0.00 C ATOM 438 O ASN A 29 1.502 -15.759 -2.870 1.00 0.00 O ATOM 439 CB ASN A 29 3.686 -13.414 -2.301 1.00 0.00 C ATOM 440 CG ASN A 29 4.892 -14.068 -2.959 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.857 -15.210 -3.393 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.990 -13.347 -3.064 1.00 0.00 N ATOM 0 H ASN A 29 2.188 -11.519 -2.838 1.00 0.00 H new ATOM 0 HA ASN A 29 2.729 -13.988 -4.130 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.886 -12.355 -2.139 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.516 -13.860 -1.321 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.818 -13.741 -3.510 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.012 -12.395 -2.699 1.00 0.00 H new ATOM 449 N LEU A 30 0.460 -14.095 -1.770 1.00 0.00 N ATOM 450 CA LEU A 30 -0.622 -14.901 -1.199 1.00 0.00 C ATOM 451 C LEU A 30 -1.543 -15.553 -2.248 1.00 0.00 C ATOM 452 O LEU A 30 -2.307 -16.455 -1.911 1.00 0.00 O ATOM 453 CB LEU A 30 -1.441 -14.054 -0.197 1.00 0.00 C ATOM 454 CG LEU A 30 -1.216 -14.441 1.274 1.00 0.00 C ATOM 455 CD1 LEU A 30 -2.018 -13.497 2.181 1.00 0.00 C ATOM 456 CD2 LEU A 30 -1.611 -15.894 1.587 1.00 0.00 C ATOM 0 H LEU A 30 0.402 -13.110 -1.511 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.144 -15.731 -0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.184 -13.003 -0.330 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.501 -14.155 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.146 -14.351 1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.858 -13.772 3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.687 -12.471 2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.079 -13.578 1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.427 -16.102 2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.669 -16.039 1.367 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.017 -16.572 0.975 1.00 0.00 H new ATOM 468 N VAL A 31 -1.449 -15.138 -3.516 1.00 0.00 N ATOM 469 CA VAL A 31 -2.159 -15.729 -4.663 1.00 0.00 C ATOM 470 C VAL A 31 -1.192 -16.501 -5.577 1.00 0.00 C ATOM 471 O VAL A 31 -1.617 -17.219 -6.482 1.00 0.00 O ATOM 472 CB VAL A 31 -2.907 -14.603 -5.409 1.00 0.00 C ATOM 473 CG1 VAL A 31 -3.585 -15.064 -6.709 1.00 0.00 C ATOM 474 CG2 VAL A 31 -3.990 -13.971 -4.517 1.00 0.00 C ATOM 0 H VAL A 31 -0.856 -14.353 -3.785 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.888 -16.461 -4.315 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.133 -13.878 -5.663 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.090 -14.218 -7.176 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.833 -15.459 -7.391 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.314 -15.842 -6.483 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.500 -13.181 -5.068 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.711 -14.734 -4.225 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.526 -13.549 -3.625 1.00 0.00 H new ATOM 484 N THR A 32 0.116 -16.388 -5.333 1.00 0.00 N ATOM 485 CA THR A 32 1.160 -17.056 -6.111 1.00 0.00 C ATOM 486 C THR A 32 1.477 -18.425 -5.481 1.00 0.00 C ATOM 487 O THR A 32 0.829 -18.845 -4.524 1.00 0.00 O ATOM 488 CB THR A 32 2.379 -16.117 -6.254 1.00 0.00 C ATOM 489 OG1 THR A 32 1.952 -14.818 -6.623 1.00 0.00 O ATOM 490 CG2 THR A 32 3.336 -16.553 -7.375 1.00 0.00 C ATOM 0 H THR A 32 0.486 -15.817 -4.573 1.00 0.00 H new ATOM 0 HA THR A 32 0.823 -17.266 -7.126 1.00 0.00 H new ATOM 0 HB THR A 32 2.883 -16.145 -5.288 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.511 -14.389 -5.860 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.173 -15.857 -7.430 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.710 -17.555 -7.165 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.804 -16.556 -8.327 1.00 0.00 H new ATOM 498 N ARG A 33 2.464 -19.153 -6.023 1.00 0.00 N ATOM 499 CA ARG A 33 2.894 -20.476 -5.541 1.00 0.00 C ATOM 500 C ARG A 33 3.098 -20.503 -4.030 1.00 0.00 C ATOM 501 O ARG A 33 2.606 -21.420 -3.375 1.00 0.00 O ATOM 502 CB ARG A 33 4.194 -20.892 -6.239 1.00 0.00 C ATOM 503 CG ARG A 33 3.979 -21.246 -7.715 1.00 0.00 C ATOM 504 CD ARG A 33 5.317 -21.177 -8.453 1.00 0.00 C ATOM 505 NE ARG A 33 5.217 -21.771 -9.794 1.00 0.00 N ATOM 506 CZ ARG A 33 6.217 -22.214 -10.544 1.00 0.00 C ATOM 507 NH1 ARG A 33 7.469 -22.140 -10.144 1.00 0.00 N ATOM 508 NH2 ARG A 33 5.963 -22.755 -11.713 1.00 0.00 N ATOM 0 H ARG A 33 3.000 -18.831 -6.829 1.00 0.00 H new ATOM 0 HA ARG A 33 2.097 -21.180 -5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.918 -20.081 -6.165 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.622 -21.750 -5.721 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.554 -22.246 -7.803 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.266 -20.556 -8.166 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.636 -20.138 -8.536 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.080 -21.700 -7.877 1.00 0.00 H new ATOM 0 HE ARG A 33 4.280 -21.851 -10.189 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.691 -21.734 -9.235 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.217 -22.489 -10.743 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.000 -22.833 -12.040 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.729 -23.097 -12.294 1.00 0.00 H new ATOM 522 N GLN A 34 3.830 -19.511 -3.503 1.00 0.00 N ATOM 523 CA GLN A 34 4.180 -19.301 -2.093 1.00 0.00 C ATOM 524 C GLN A 34 5.098 -20.398 -1.530 1.00 0.00 C ATOM 525 O GLN A 34 6.173 -20.084 -1.031 1.00 0.00 O ATOM 526 CB GLN A 34 2.894 -19.087 -1.262 1.00 0.00 C ATOM 527 CG GLN A 34 2.854 -17.725 -0.554 1.00 0.00 C ATOM 528 CD GLN A 34 3.603 -17.716 0.776 1.00 0.00 C ATOM 529 OE1 GLN A 34 4.680 -17.153 0.903 1.00 0.00 O ATOM 530 NE2 GLN A 34 3.038 -18.317 1.811 1.00 0.00 N ATOM 0 H GLN A 34 4.222 -18.780 -4.097 1.00 0.00 H new ATOM 0 HA GLN A 34 4.778 -18.393 -2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.027 -19.175 -1.916 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.813 -19.879 -0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.284 -16.969 -1.211 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.815 -17.443 -0.381 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.139 -18.786 1.700 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.502 -18.311 2.719 1.00 0.00 H new ATOM 539 N ARG A 35 4.700 -21.671 -1.680 1.00 0.00 N ATOM 540 CA ARG A 35 5.373 -22.897 -1.240 1.00 0.00 C ATOM 541 C ARG A 35 5.656 -22.890 0.263 1.00 0.00 C ATOM 542 O ARG A 35 6.730 -22.513 0.725 1.00 0.00 O ATOM 543 CB ARG A 35 6.640 -23.171 -2.060 1.00 0.00 C ATOM 544 CG ARG A 35 6.364 -23.406 -3.554 1.00 0.00 C ATOM 545 CD ARG A 35 7.217 -24.564 -4.089 1.00 0.00 C ATOM 546 NE ARG A 35 6.500 -25.851 -3.990 1.00 0.00 N ATOM 547 CZ ARG A 35 6.962 -27.042 -4.347 1.00 0.00 C ATOM 548 NH1 ARG A 35 8.200 -27.213 -4.750 1.00 0.00 N ATOM 549 NH2 ARG A 35 6.174 -28.090 -4.305 1.00 0.00 N ATOM 0 H ARG A 35 3.822 -21.884 -2.154 1.00 0.00 H new ATOM 0 HA ARG A 35 4.685 -23.722 -1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.322 -22.328 -1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.147 -24.045 -1.650 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.307 -23.628 -3.703 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.582 -22.498 -4.116 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.482 -24.372 -5.129 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.149 -24.621 -3.527 1.00 0.00 H new ATOM 0 HE ARG A 35 5.554 -25.821 -3.609 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.836 -26.417 -4.795 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.525 -28.142 -5.018 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.207 -27.989 -3.998 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.529 -29.006 -4.579 1.00 0.00 H new ATOM 563 N TYR A 36 4.667 -23.360 1.019 1.00 0.00 N ATOM 564 CA TYR A 36 4.685 -23.401 2.473 1.00 0.00 C ATOM 565 C TYR A 36 4.388 -24.823 2.964 1.00 0.00 C ATOM 566 O TYR A 36 3.646 -25.574 2.347 1.00 0.00 O ATOM 567 CB TYR A 36 3.667 -22.369 2.974 1.00 0.00 C ATOM 568 CG TYR A 36 3.440 -22.409 4.469 1.00 0.00 C ATOM 569 CD1 TYR A 36 4.339 -21.759 5.336 1.00 0.00 C ATOM 570 CD2 TYR A 36 2.355 -23.140 4.989 1.00 0.00 C ATOM 571 CE1 TYR A 36 4.149 -21.832 6.729 1.00 0.00 C ATOM 572 CE2 TYR A 36 2.161 -23.219 6.380 1.00 0.00 C ATOM 573 CZ TYR A 36 3.057 -22.563 7.253 1.00 0.00 C ATOM 574 OH TYR A 36 2.872 -22.647 8.599 1.00 0.00 O ATOM 0 H TYR A 36 3.805 -23.734 0.621 1.00 0.00 H new ATOM 0 HA TYR A 36 5.667 -23.146 2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.007 -21.372 2.694 1.00 0.00 H new ATOM 0 HB3 TYR A 36 2.716 -22.535 2.467 1.00 0.00 H new ATOM 0 HD1 TYR A 36 5.174 -21.205 4.933 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.671 -23.640 4.319 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.835 -21.331 7.396 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.329 -23.780 6.780 1.00 0.00 H new ATOM 0 HH TYR A 36 2.075 -23.185 8.787 1.00 0.00 H new HETATM 584 N NH2 A 37 4.954 -25.232 4.086 1.00 0.00 N TER 587 NH2 A 37