USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 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 Set 1.1: A 46 THR OG1 : rot -73:sc= 0.257 USER MOD Set 1.2: A 48 LYS NZ :NH3+ -126:sc= 1.69 (180deg=-1.28) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.0184 (180deg=-0.208) USER MOD Single : A 9 LYS NZ :NH3+ -152:sc= 2.35 (180deg=1.02) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -68:sc= 0.36 USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0.863 (180deg=0.79) USER MOD Single : A 24 LYS NZ :NH3+ -120:sc= 0.643 (180deg=-0.0389) USER MOD Single : A 31 LYS NZ :NH3+ -142:sc= -0.168 (180deg=-0.877) USER MOD Single : A 34 LYS NZ :NH3+ 165:sc= -0.0351 (180deg=-0.309) USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= 2.54 (180deg=2.18) USER MOD Single : A 42 LYS NZ :NH3+ 149:sc= 1.4 (180deg=1.25) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -0.131 K(o=-0.13,f=-1.8) USER MOD Single : A 53 LYS NZ :NH3+ -168:sc= 2.15 (180deg=2.08) USER MOD Single : A 58 TYR OH : rot 42:sc= 0.215 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -3.043 4.674 5.123 1.00 0.00 N ATOM 72 CA LYS A 6 -2.296 4.226 6.254 1.00 0.00 C ATOM 73 C LYS A 6 -0.833 4.584 6.023 1.00 0.00 C ATOM 74 O LYS A 6 -0.229 4.110 5.065 1.00 0.00 O ATOM 75 CB LYS A 6 -2.457 2.709 6.377 1.00 0.00 C ATOM 76 CG LYS A 6 -1.821 2.087 7.603 1.00 0.00 C ATOM 77 CD LYS A 6 -1.960 0.575 7.560 1.00 0.00 C ATOM 78 CE LYS A 6 -1.472 -0.072 8.836 1.00 0.00 C ATOM 79 NZ LYS A 6 -2.314 0.288 9.996 1.00 0.00 N ATOM 0 HA LYS A 6 -2.649 4.696 7.172 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.521 2.472 6.381 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.030 2.242 5.490 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.767 2.361 7.653 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.294 2.477 8.504 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.005 0.311 7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.395 0.182 6.715 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.466 -1.155 8.714 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.443 0.233 9.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.112 -0.359 10.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.105 1.265 10.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.317 0.212 9.734 1.00 0.00 H new ATOM 93 N PRO A 7 -0.258 5.452 6.842 1.00 0.00 N ATOM 94 CA PRO A 7 1.124 5.833 6.687 1.00 0.00 C ATOM 95 C PRO A 7 2.079 4.797 7.267 1.00 0.00 C ATOM 96 O PRO A 7 1.685 3.937 8.083 1.00 0.00 O ATOM 97 CB PRO A 7 1.235 7.164 7.426 1.00 0.00 C ATOM 98 CG PRO A 7 0.061 7.230 8.353 1.00 0.00 C ATOM 99 CD PRO A 7 -0.899 6.125 7.979 1.00 0.00 C ATOM 0 HA PRO A 7 1.404 5.911 5.636 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.172 7.224 7.980 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.225 7.999 6.726 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.386 7.117 9.387 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.429 8.201 8.277 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.056 5.438 8.810 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.876 6.523 7.705 1.00 0.00 H new ATOM 107 N VAL A 8 3.299 4.846 6.820 1.00 0.00 N ATOM 108 CA VAL A 8 4.326 3.963 7.289 1.00 0.00 C ATOM 109 C VAL A 8 5.613 4.759 7.407 1.00 0.00 C ATOM 110 O VAL A 8 5.779 5.767 6.699 1.00 0.00 O ATOM 111 CB VAL A 8 4.528 2.753 6.304 1.00 0.00 C ATOM 112 CG1 VAL A 8 5.069 3.189 4.950 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.393 1.663 6.920 1.00 0.00 C ATOM 0 H VAL A 8 3.613 5.508 6.111 1.00 0.00 H new ATOM 0 HA VAL A 8 4.039 3.552 8.257 1.00 0.00 H new ATOM 0 HB VAL A 8 3.538 2.331 6.128 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.190 2.316 4.308 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.371 3.886 4.487 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.034 3.677 5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.509 0.845 6.209 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.373 2.072 7.166 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.917 1.290 7.827 1.00 0.00 H new ATOM 123 N LYS A 9 6.482 4.377 8.324 1.00 0.00 N ATOM 124 CA LYS A 9 7.777 4.985 8.400 1.00 0.00 C ATOM 125 C LYS A 9 8.606 4.515 7.234 1.00 0.00 C ATOM 126 O LYS A 9 8.980 3.326 7.153 1.00 0.00 O ATOM 127 CB LYS A 9 8.483 4.647 9.708 1.00 0.00 C ATOM 128 CG LYS A 9 7.946 5.368 10.924 1.00 0.00 C ATOM 129 CD LYS A 9 8.783 5.050 12.149 1.00 0.00 C ATOM 130 CE LYS A 9 8.407 5.929 13.328 1.00 0.00 C ATOM 131 NZ LYS A 9 8.591 7.372 13.021 1.00 0.00 N ATOM 0 H LYS A 9 6.307 3.651 9.019 1.00 0.00 H new ATOM 0 HA LYS A 9 7.653 6.067 8.365 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.408 3.573 9.878 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.543 4.880 9.603 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.947 6.443 10.746 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.911 5.075 11.099 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.650 4.002 12.419 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.839 5.187 11.914 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.368 5.745 13.602 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.016 5.660 14.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.793 7.891 13.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.385 7.488 12.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.723 7.748 12.589 1.00 0.00 H new ATOM 145 N VAL A 10 8.851 5.397 6.321 1.00 0.00 N ATOM 146 CA VAL A 10 9.615 5.078 5.182 1.00 0.00 C ATOM 147 C VAL A 10 10.779 6.047 5.053 1.00 0.00 C ATOM 148 O VAL A 10 10.654 7.256 5.316 1.00 0.00 O ATOM 149 CB VAL A 10 8.725 5.040 3.901 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.105 6.381 3.584 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.460 4.476 2.705 1.00 0.00 C ATOM 0 H VAL A 10 8.521 6.361 6.354 1.00 0.00 H new ATOM 0 HA VAL A 10 10.029 4.076 5.298 1.00 0.00 H new ATOM 0 HB VAL A 10 7.907 4.357 4.128 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.496 6.297 2.684 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.478 6.698 4.417 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.893 7.117 3.422 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.797 4.471 1.840 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.333 5.093 2.490 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.781 3.457 2.922 1.00 0.00 H new ATOM 161 N LYS A 11 11.904 5.512 4.725 1.00 0.00 N ATOM 162 CA LYS A 11 13.081 6.296 4.548 1.00 0.00 C ATOM 163 C LYS A 11 13.072 6.858 3.154 1.00 0.00 C ATOM 164 O LYS A 11 13.016 6.115 2.167 1.00 0.00 O ATOM 165 CB LYS A 11 14.327 5.470 4.836 1.00 0.00 C ATOM 166 CG LYS A 11 14.424 5.028 6.285 1.00 0.00 C ATOM 167 CD LYS A 11 15.660 4.189 6.541 1.00 0.00 C ATOM 168 CE LYS A 11 15.754 3.819 8.008 1.00 0.00 C ATOM 169 NZ LYS A 11 16.935 2.998 8.310 1.00 0.00 N ATOM 0 H LYS A 11 12.036 4.512 4.571 1.00 0.00 H new ATOM 0 HA LYS A 11 13.096 7.125 5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.330 4.590 4.193 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.211 6.055 4.580 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.441 5.906 6.931 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.535 4.455 6.549 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.626 3.285 5.933 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.551 4.741 6.241 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.786 4.729 8.607 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.855 3.277 8.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.951 2.773 9.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.894 2.116 7.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.797 3.523 8.058 1.00 0.00 H new ATOM 183 N THR A 12 13.080 8.152 3.076 1.00 0.00 N ATOM 184 CA THR A 12 12.941 8.829 1.824 1.00 0.00 C ATOM 185 C THR A 12 14.304 9.117 1.203 1.00 0.00 C ATOM 186 O THR A 12 15.310 9.224 1.928 1.00 0.00 O ATOM 187 CB THR A 12 12.165 10.149 2.005 1.00 0.00 C ATOM 188 OG1 THR A 12 12.845 11.001 2.954 1.00 0.00 O ATOM 189 CG2 THR A 12 10.758 9.882 2.499 1.00 0.00 C ATOM 0 H THR A 12 13.183 8.771 3.880 1.00 0.00 H new ATOM 0 HA THR A 12 12.383 8.175 1.154 1.00 0.00 H new ATOM 0 HB THR A 12 12.115 10.645 1.036 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.793 10.602 3.848 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.229 10.827 2.620 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.230 9.261 1.776 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.801 9.366 3.458 1.00 0.00 H new ATOM 197 N PRO A 13 14.368 9.276 -0.142 1.00 0.00 N ATOM 198 CA PRO A 13 15.611 9.587 -0.847 1.00 0.00 C ATOM 199 C PRO A 13 16.049 11.020 -0.551 1.00 0.00 C ATOM 200 O PRO A 13 17.195 11.416 -0.825 1.00 0.00 O ATOM 201 CB PRO A 13 15.243 9.417 -2.334 1.00 0.00 C ATOM 202 CG PRO A 13 13.920 8.736 -2.334 1.00 0.00 C ATOM 203 CD PRO A 13 13.246 9.180 -1.086 1.00 0.00 C ATOM 0 HA PRO A 13 16.443 8.949 -0.547 1.00 0.00 H new ATOM 0 HB2 PRO A 13 15.189 10.381 -2.839 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.991 8.823 -2.859 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.337 9.010 -3.214 1.00 0.00 H new ATOM 0 HG3 PRO A 13 14.036 7.652 -2.353 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.740 10.137 -1.215 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.494 8.464 -0.753 1.00 0.00 H new ATOM 211 N ALA A 14 15.102 11.802 -0.022 1.00 0.00 N ATOM 212 CA ALA A 14 15.351 13.142 0.452 1.00 0.00 C ATOM 213 C ALA A 14 16.413 13.102 1.543 1.00 0.00 C ATOM 214 O ALA A 14 17.257 14.003 1.639 1.00 0.00 O ATOM 215 CB ALA A 14 14.062 13.761 0.980 1.00 0.00 C ATOM 0 H ALA A 14 14.132 11.506 0.085 1.00 0.00 H new ATOM 0 HA ALA A 14 15.711 13.758 -0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.263 14.772 1.335 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.322 13.797 0.181 1.00 0.00 H new ATOM 0 HB3 ALA A 14 13.679 13.157 1.803 1.00 0.00 H new ATOM 221 N GLY A 15 16.388 12.038 2.345 1.00 0.00 N ATOM 222 CA GLY A 15 17.411 11.860 3.331 1.00 0.00 C ATOM 223 C GLY A 15 16.903 11.492 4.706 1.00 0.00 C ATOM 224 O GLY A 15 17.667 10.968 5.521 1.00 0.00 O ATOM 0 H GLY A 15 15.677 11.307 2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.094 11.082 2.990 1.00 0.00 H new ATOM 0 HA3 GLY A 15 17.989 12.781 3.406 1.00 0.00 H new ATOM 228 N LYS A 16 15.639 11.725 4.982 1.00 0.00 N ATOM 229 CA LYS A 16 15.144 11.505 6.336 1.00 0.00 C ATOM 230 C LYS A 16 14.046 10.438 6.383 1.00 0.00 C ATOM 231 O LYS A 16 13.576 9.950 5.329 1.00 0.00 O ATOM 232 CB LYS A 16 14.636 12.838 6.953 1.00 0.00 C ATOM 233 CG LYS A 16 13.229 13.314 6.523 1.00 0.00 C ATOM 234 CD LYS A 16 13.079 13.568 5.033 1.00 0.00 C ATOM 235 CE LYS A 16 11.681 14.075 4.705 1.00 0.00 C ATOM 236 NZ LYS A 16 11.465 15.466 5.156 1.00 0.00 N ATOM 0 H LYS A 16 14.946 12.058 4.312 1.00 0.00 H new ATOM 0 HA LYS A 16 15.980 11.135 6.930 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.643 12.734 8.038 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.351 13.622 6.703 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.497 12.565 6.827 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.989 14.231 7.061 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.820 14.298 4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.275 12.648 4.482 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.519 14.016 3.629 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.943 13.425 5.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.484 15.748 4.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.642 15.531 6.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.117 16.100 4.651 1.00 0.00 H new ATOM 250 N GLU A 17 13.644 10.090 7.590 1.00 0.00 N ATOM 251 CA GLU A 17 12.554 9.182 7.829 1.00 0.00 C ATOM 252 C GLU A 17 11.272 9.981 7.779 1.00 0.00 C ATOM 253 O GLU A 17 11.138 11.007 8.478 1.00 0.00 O ATOM 254 CB GLU A 17 12.685 8.538 9.215 1.00 0.00 C ATOM 255 CG GLU A 17 11.544 7.597 9.574 1.00 0.00 C ATOM 256 CD GLU A 17 11.624 7.106 10.994 1.00 0.00 C ATOM 257 OE1 GLU A 17 12.289 6.087 11.245 1.00 0.00 O ATOM 258 OE2 GLU A 17 11.030 7.741 11.898 1.00 0.00 O ATOM 0 H GLU A 17 14.078 10.441 8.444 1.00 0.00 H new ATOM 0 HA GLU A 17 12.559 8.393 7.077 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.624 7.987 9.260 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.742 9.326 9.966 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.594 8.110 9.424 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.556 6.743 8.897 1.00 0.00 H new ATOM 265 N ALA A 18 10.360 9.562 6.974 1.00 0.00 N ATOM 266 CA ALA A 18 9.116 10.237 6.864 1.00 0.00 C ATOM 267 C ALA A 18 8.005 9.242 6.934 1.00 0.00 C ATOM 268 O ALA A 18 8.154 8.103 6.490 1.00 0.00 O ATOM 269 CB ALA A 18 9.044 11.031 5.571 1.00 0.00 C ATOM 0 H ALA A 18 10.455 8.743 6.374 1.00 0.00 H new ATOM 0 HA ALA A 18 9.020 10.941 7.690 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.082 11.539 5.509 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.846 11.769 5.552 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.152 10.355 4.723 1.00 0.00 H new ATOM 275 N GLU A 19 6.932 9.627 7.526 1.00 0.00 N ATOM 276 CA GLU A 19 5.793 8.791 7.558 1.00 0.00 C ATOM 277 C GLU A 19 4.902 9.174 6.425 1.00 0.00 C ATOM 278 O GLU A 19 4.231 10.212 6.441 1.00 0.00 O ATOM 279 CB GLU A 19 5.112 8.843 8.912 1.00 0.00 C ATOM 280 CG GLU A 19 5.965 8.191 9.980 1.00 0.00 C ATOM 281 CD GLU A 19 5.401 8.280 11.357 1.00 0.00 C ATOM 282 OE1 GLU A 19 4.199 8.028 11.546 1.00 0.00 O ATOM 283 OE2 GLU A 19 6.172 8.552 12.293 1.00 0.00 O ATOM 0 H GLU A 19 6.821 10.524 7.998 1.00 0.00 H new ATOM 0 HA GLU A 19 6.078 7.747 7.427 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.915 9.880 9.183 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.147 8.339 8.856 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.105 7.141 9.725 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.951 8.655 9.974 1.00 0.00 H new ATOM 290 N LEU A 20 4.926 8.355 5.433 1.00 0.00 N ATOM 291 CA LEU A 20 4.235 8.614 4.223 1.00 0.00 C ATOM 292 C LEU A 20 3.186 7.575 4.006 1.00 0.00 C ATOM 293 O LEU A 20 3.372 6.402 4.358 1.00 0.00 O ATOM 294 CB LEU A 20 5.207 8.607 3.039 1.00 0.00 C ATOM 295 CG LEU A 20 6.293 9.692 3.004 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.209 9.470 1.816 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.680 11.076 2.916 1.00 0.00 C ATOM 0 H LEU A 20 5.436 7.472 5.442 1.00 0.00 H new ATOM 0 HA LEU A 20 3.769 9.597 4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.702 7.636 3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.621 8.688 2.123 1.00 0.00 H new ATOM 0 HG LEU A 20 6.866 9.624 3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.976 10.244 1.799 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.682 8.492 1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.628 9.515 0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.472 11.824 2.893 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.082 11.152 2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.044 11.248 3.784 1.00 0.00 H new ATOM 309 N VAL A 21 2.078 8.004 3.507 1.00 0.00 N ATOM 310 CA VAL A 21 1.043 7.123 3.110 1.00 0.00 C ATOM 311 C VAL A 21 1.251 6.751 1.634 1.00 0.00 C ATOM 312 O VAL A 21 1.374 7.638 0.770 1.00 0.00 O ATOM 313 CB VAL A 21 -0.364 7.745 3.373 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.499 9.129 2.764 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.474 6.832 2.883 1.00 0.00 C ATOM 0 H VAL A 21 1.866 8.991 3.363 1.00 0.00 H new ATOM 0 HA VAL A 21 1.084 6.213 3.708 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.463 7.852 4.453 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.494 9.523 2.972 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.251 9.791 3.196 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.351 9.068 1.686 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.440 7.295 3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.364 6.668 1.811 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.416 5.876 3.404 1.00 0.00 H new ATOM 325 N PRO A 22 1.390 5.446 1.336 1.00 0.00 N ATOM 326 CA PRO A 22 1.579 4.980 -0.026 1.00 0.00 C ATOM 327 C PRO A 22 0.414 5.385 -0.920 1.00 0.00 C ATOM 328 O PRO A 22 -0.759 5.253 -0.541 1.00 0.00 O ATOM 329 CB PRO A 22 1.650 3.459 0.096 1.00 0.00 C ATOM 330 CG PRO A 22 1.945 3.181 1.529 1.00 0.00 C ATOM 331 CD PRO A 22 1.391 4.335 2.308 1.00 0.00 C ATOM 0 HA PRO A 22 2.472 5.410 -0.480 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.710 2.998 -0.206 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.427 3.051 -0.550 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.487 2.244 1.845 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.018 3.082 1.692 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.387 4.124 2.676 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.008 4.564 3.177 1.00 0.00 H new ATOM 339 N GLU A 23 0.751 5.874 -2.078 1.00 0.00 N ATOM 340 CA GLU A 23 -0.189 6.339 -3.068 1.00 0.00 C ATOM 341 C GLU A 23 -0.869 5.120 -3.710 1.00 0.00 C ATOM 342 O GLU A 23 -2.054 5.144 -4.064 1.00 0.00 O ATOM 343 CB GLU A 23 0.607 7.139 -4.117 1.00 0.00 C ATOM 344 CG GLU A 23 -0.221 7.950 -5.083 1.00 0.00 C ATOM 345 CD GLU A 23 -1.053 8.978 -4.371 1.00 0.00 C ATOM 346 OE1 GLU A 23 -0.497 9.940 -3.799 1.00 0.00 O ATOM 347 OE2 GLU A 23 -2.285 8.832 -4.346 1.00 0.00 O ATOM 0 H GLU A 23 1.723 5.965 -2.374 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.960 6.973 -2.630 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.287 7.812 -3.595 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.222 6.444 -4.688 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.435 8.445 -5.799 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.871 7.286 -5.652 1.00 0.00 H new ATOM 354 N LYS A 24 -0.110 4.051 -3.797 1.00 0.00 N ATOM 355 CA LYS A 24 -0.536 2.802 -4.381 1.00 0.00 C ATOM 356 C LYS A 24 0.282 1.702 -3.717 1.00 0.00 C ATOM 357 O LYS A 24 1.475 1.911 -3.465 1.00 0.00 O ATOM 358 CB LYS A 24 -0.252 2.842 -5.899 1.00 0.00 C ATOM 359 CG LYS A 24 -0.622 1.584 -6.686 1.00 0.00 C ATOM 360 CD LYS A 24 -0.237 1.744 -8.156 1.00 0.00 C ATOM 361 CE LYS A 24 -0.550 0.500 -8.990 1.00 0.00 C ATOM 362 NZ LYS A 24 0.236 -0.688 -8.578 1.00 0.00 N ATOM 0 H LYS A 24 0.850 4.028 -3.452 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.601 2.625 -4.232 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.793 3.686 -6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.810 3.037 -6.044 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.112 0.719 -6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.692 1.396 -6.602 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.767 2.599 -8.575 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.828 1.964 -8.226 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.613 0.272 -8.907 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.351 0.714 -10.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.812 -1.018 -9.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.859 -0.434 -7.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.411 -1.446 -8.281 1.00 0.00 H new ATOM 376 N VAL A 25 -0.341 0.583 -3.390 1.00 0.00 N ATOM 377 CA VAL A 25 0.367 -0.551 -2.789 1.00 0.00 C ATOM 378 C VAL A 25 0.154 -1.793 -3.631 1.00 0.00 C ATOM 379 O VAL A 25 -0.898 -1.951 -4.253 1.00 0.00 O ATOM 380 CB VAL A 25 -0.069 -0.854 -1.311 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.217 0.316 -0.402 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.542 -1.245 -1.219 1.00 0.00 C ATOM 0 H VAL A 25 -1.340 0.428 -3.528 1.00 0.00 H new ATOM 0 HA VAL A 25 1.420 -0.272 -2.760 1.00 0.00 H new ATOM 0 HB VAL A 25 0.526 -1.705 -0.978 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.097 0.073 0.613 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.286 0.530 -0.410 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.331 1.191 -0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.801 -1.446 -0.179 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.159 -0.429 -1.596 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.719 -2.139 -1.816 1.00 0.00 H new ATOM 392 N TRP A 26 1.156 -2.624 -3.709 1.00 0.00 N ATOM 393 CA TRP A 26 1.071 -3.876 -4.425 1.00 0.00 C ATOM 394 C TRP A 26 2.061 -4.850 -3.832 1.00 0.00 C ATOM 395 O TRP A 26 2.969 -4.435 -3.121 1.00 0.00 O ATOM 396 CB TRP A 26 1.292 -3.685 -5.953 1.00 0.00 C ATOM 397 CG TRP A 26 2.616 -3.077 -6.373 1.00 0.00 C ATOM 398 CD1 TRP A 26 3.696 -3.741 -6.860 1.00 0.00 C ATOM 399 CD2 TRP A 26 2.984 -1.685 -6.362 1.00 0.00 C ATOM 400 NE1 TRP A 26 4.702 -2.856 -7.156 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.291 -1.593 -6.858 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.333 -0.521 -5.985 1.00 0.00 C ATOM 403 CZ2 TRP A 26 4.958 -0.374 -6.983 1.00 0.00 C ATOM 404 CZ3 TRP A 26 2.991 0.682 -6.106 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.287 0.749 -6.603 1.00 0.00 C ATOM 0 H TRP A 26 2.064 -2.454 -3.276 1.00 0.00 H new ATOM 0 HA TRP A 26 0.065 -4.281 -4.315 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.194 -4.657 -6.436 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.490 -3.055 -6.338 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.755 -4.811 -6.995 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.614 -3.105 -7.539 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.324 -0.557 -5.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.967 -0.323 -7.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.490 1.592 -5.809 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.772 1.710 -6.690 1.00 0.00 H new ATOM 416 N ALA A 27 1.880 -6.123 -4.066 1.00 0.00 N ATOM 417 CA ALA A 27 2.785 -7.106 -3.523 1.00 0.00 C ATOM 418 C ALA A 27 3.111 -8.166 -4.538 1.00 0.00 C ATOM 419 O ALA A 27 2.215 -8.714 -5.194 1.00 0.00 O ATOM 420 CB ALA A 27 2.207 -7.739 -2.267 1.00 0.00 C ATOM 0 H ALA A 27 1.118 -6.504 -4.626 1.00 0.00 H new ATOM 0 HA ALA A 27 3.709 -6.592 -3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.908 -8.477 -1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.036 -6.967 -1.516 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.262 -8.227 -2.507 1.00 0.00 H new ATOM 426 N LEU A 28 4.380 -8.429 -4.690 1.00 0.00 N ATOM 427 CA LEU A 28 4.853 -9.466 -5.574 1.00 0.00 C ATOM 428 C LEU A 28 5.156 -10.694 -4.743 1.00 0.00 C ATOM 429 O LEU A 28 6.207 -10.775 -4.098 1.00 0.00 O ATOM 430 CB LEU A 28 6.128 -9.045 -6.361 1.00 0.00 C ATOM 431 CG LEU A 28 6.023 -7.900 -7.400 1.00 0.00 C ATOM 432 CD1 LEU A 28 5.734 -6.559 -6.747 1.00 0.00 C ATOM 433 CD2 LEU A 28 7.305 -7.810 -8.214 1.00 0.00 C ATOM 0 H LEU A 28 5.122 -7.928 -4.202 1.00 0.00 H new ATOM 0 HA LEU A 28 4.076 -9.666 -6.312 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.886 -8.760 -5.632 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.501 -9.928 -6.880 1.00 0.00 H new ATOM 0 HG LEU A 28 5.186 -8.136 -8.057 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.669 -5.787 -7.514 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.789 -6.614 -6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.536 -6.313 -6.051 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.219 -7.002 -8.940 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.145 -7.612 -7.549 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.471 -8.752 -8.737 1.00 0.00 H new ATOM 445 N ALA A 29 4.221 -11.603 -4.694 1.00 0.00 N ATOM 446 CA ALA A 29 4.388 -12.812 -3.928 1.00 0.00 C ATOM 447 C ALA A 29 4.127 -14.036 -4.795 1.00 0.00 C ATOM 448 O ALA A 29 2.968 -14.385 -5.052 1.00 0.00 O ATOM 449 CB ALA A 29 3.470 -12.807 -2.712 1.00 0.00 C ATOM 0 H ALA A 29 3.327 -11.530 -5.180 1.00 0.00 H new ATOM 0 HA ALA A 29 5.419 -12.856 -3.577 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.611 -13.728 -2.146 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.709 -11.952 -2.079 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.433 -12.737 -3.039 1.00 0.00 H new ATOM 455 N PRO A 30 5.196 -14.665 -5.325 1.00 0.00 N ATOM 456 CA PRO A 30 5.076 -15.874 -6.135 1.00 0.00 C ATOM 457 C PRO A 30 4.459 -17.034 -5.340 1.00 0.00 C ATOM 458 O PRO A 30 3.334 -17.467 -5.641 1.00 0.00 O ATOM 459 CB PRO A 30 6.529 -16.202 -6.532 1.00 0.00 C ATOM 460 CG PRO A 30 7.277 -14.928 -6.336 1.00 0.00 C ATOM 461 CD PRO A 30 6.600 -14.225 -5.199 1.00 0.00 C ATOM 0 HA PRO A 30 4.420 -15.726 -6.993 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.938 -17.000 -5.911 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.589 -16.540 -7.566 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.325 -15.122 -6.107 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.255 -14.319 -7.240 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.027 -14.509 -4.237 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.693 -13.142 -5.282 1.00 0.00 H new ATOM 469 N LYS A 31 5.178 -17.489 -4.305 1.00 0.00 N ATOM 470 CA LYS A 31 4.779 -18.610 -3.442 1.00 0.00 C ATOM 471 C LYS A 31 5.957 -18.993 -2.550 1.00 0.00 C ATOM 472 O LYS A 31 7.023 -19.360 -3.068 1.00 0.00 O ATOM 473 CB LYS A 31 4.393 -19.850 -4.272 1.00 0.00 C ATOM 474 CG LYS A 31 4.005 -21.044 -3.430 1.00 0.00 C ATOM 475 CD LYS A 31 3.818 -22.286 -4.267 1.00 0.00 C ATOM 476 CE LYS A 31 3.637 -23.502 -3.383 1.00 0.00 C ATOM 477 NZ LYS A 31 4.791 -23.686 -2.481 1.00 0.00 N ATOM 0 H LYS A 31 6.073 -17.079 -4.038 1.00 0.00 H new ATOM 0 HA LYS A 31 3.918 -18.292 -2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.562 -19.593 -4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.232 -20.124 -4.912 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.775 -21.224 -2.680 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.082 -20.825 -2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.949 -22.168 -4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.682 -22.427 -4.916 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.726 -23.394 -2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.512 -24.390 -4.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.999 -24.701 -2.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.621 -23.199 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.568 -23.289 -1.546 1.00 0.00 H new ATOM 491 N GLY A 32 5.773 -18.905 -1.230 1.00 0.00 N ATOM 492 CA GLY A 32 6.817 -19.282 -0.270 1.00 0.00 C ATOM 493 C GLY A 32 8.099 -18.523 -0.505 1.00 0.00 C ATOM 494 O GLY A 32 9.211 -19.084 -0.464 1.00 0.00 O ATOM 0 H GLY A 32 4.909 -18.575 -0.800 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.464 -19.092 0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.010 -20.352 -0.345 1.00 0.00 H new ATOM 498 N ARG A 33 7.952 -17.260 -0.737 1.00 0.00 N ATOM 499 CA ARG A 33 9.035 -16.411 -1.112 1.00 0.00 C ATOM 500 C ARG A 33 8.818 -15.110 -0.374 1.00 0.00 C ATOM 501 O ARG A 33 7.799 -14.969 0.317 1.00 0.00 O ATOM 502 CB ARG A 33 8.908 -16.162 -2.625 1.00 0.00 C ATOM 503 CG ARG A 33 10.173 -15.781 -3.355 1.00 0.00 C ATOM 504 CD ARG A 33 11.148 -16.929 -3.350 1.00 0.00 C ATOM 505 NE ARG A 33 12.227 -16.728 -4.296 1.00 0.00 N ATOM 506 CZ ARG A 33 12.844 -17.711 -4.954 1.00 0.00 C ATOM 507 NH1 ARG A 33 12.583 -18.988 -4.669 1.00 0.00 N ATOM 508 NH2 ARG A 33 13.726 -17.416 -5.885 1.00 0.00 N ATOM 0 H ARG A 33 7.055 -16.779 -0.670 1.00 0.00 H new ATOM 0 HA ARG A 33 10.012 -16.835 -0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.507 -17.064 -3.086 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.174 -15.371 -2.780 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.938 -15.500 -4.381 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.625 -14.909 -2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.561 -17.049 -2.349 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.622 -17.853 -3.591 1.00 0.00 H new ATOM 0 HE ARG A 33 12.535 -15.771 -4.470 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.906 -19.220 -3.942 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.060 -19.732 -5.178 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.934 -16.441 -6.100 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.201 -18.163 -6.392 1.00 0.00 H new ATOM 522 N LYS A 34 9.732 -14.179 -0.494 1.00 0.00 N ATOM 523 CA LYS A 34 9.518 -12.865 0.070 1.00 0.00 C ATOM 524 C LYS A 34 8.452 -12.154 -0.725 1.00 0.00 C ATOM 525 O LYS A 34 8.668 -11.811 -1.899 1.00 0.00 O ATOM 526 CB LYS A 34 10.807 -12.014 0.096 1.00 0.00 C ATOM 527 CG LYS A 34 11.706 -12.199 1.319 1.00 0.00 C ATOM 528 CD LYS A 34 12.195 -13.618 1.494 1.00 0.00 C ATOM 529 CE LYS A 34 13.076 -13.740 2.730 1.00 0.00 C ATOM 530 NZ LYS A 34 12.364 -13.376 3.975 1.00 0.00 N ATOM 0 H LYS A 34 10.624 -14.302 -0.972 1.00 0.00 H new ATOM 0 HA LYS A 34 9.201 -12.996 1.105 1.00 0.00 H new ATOM 0 HB2 LYS A 34 11.389 -12.244 -0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.526 -10.963 0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.565 -11.534 1.233 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.158 -11.898 2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.343 -14.292 1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.755 -13.925 0.611 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.442 -14.764 2.811 1.00 0.00 H new ATOM 0 HE3 LYS A 34 13.949 -13.098 2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.907 -13.711 4.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.261 -12.342 4.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.423 -13.818 3.979 1.00 0.00 H new ATOM 544 N GLY A 35 7.287 -12.016 -0.128 1.00 0.00 N ATOM 545 CA GLY A 35 6.224 -11.283 -0.737 1.00 0.00 C ATOM 546 C GLY A 35 6.520 -9.826 -0.644 1.00 0.00 C ATOM 547 O GLY A 35 6.156 -9.167 0.335 1.00 0.00 O ATOM 0 H GLY A 35 7.062 -12.409 0.786 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.113 -11.578 -1.780 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.280 -11.507 -0.240 1.00 0.00 H new ATOM 551 N VAL A 36 7.195 -9.320 -1.641 1.00 0.00 N ATOM 552 CA VAL A 36 7.639 -7.969 -1.622 1.00 0.00 C ATOM 553 C VAL A 36 6.515 -6.996 -1.888 1.00 0.00 C ATOM 554 O VAL A 36 6.024 -6.846 -3.014 1.00 0.00 O ATOM 555 CB VAL A 36 8.894 -7.699 -2.515 1.00 0.00 C ATOM 556 CG1 VAL A 36 10.115 -8.402 -1.939 1.00 0.00 C ATOM 557 CG2 VAL A 36 8.677 -8.146 -3.953 1.00 0.00 C ATOM 0 H VAL A 36 7.448 -9.838 -2.483 1.00 0.00 H new ATOM 0 HA VAL A 36 7.979 -7.791 -0.602 1.00 0.00 H new ATOM 0 HB VAL A 36 9.060 -6.622 -2.520 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.981 -8.205 -2.571 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.308 -8.030 -0.933 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.932 -9.476 -1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.574 -7.940 -4.537 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.468 -9.216 -3.974 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.833 -7.603 -4.379 1.00 0.00 H new ATOM 567 N LYS A 37 6.048 -6.442 -0.811 1.00 0.00 N ATOM 568 CA LYS A 37 5.063 -5.409 -0.822 1.00 0.00 C ATOM 569 C LYS A 37 5.761 -4.140 -1.189 1.00 0.00 C ATOM 570 O LYS A 37 6.778 -3.823 -0.606 1.00 0.00 O ATOM 571 CB LYS A 37 4.452 -5.287 0.577 1.00 0.00 C ATOM 572 CG LYS A 37 3.753 -6.554 1.029 1.00 0.00 C ATOM 573 CD LYS A 37 3.298 -6.484 2.474 1.00 0.00 C ATOM 574 CE LYS A 37 2.596 -7.778 2.858 1.00 0.00 C ATOM 575 NZ LYS A 37 2.270 -7.833 4.289 1.00 0.00 N ATOM 0 H LYS A 37 6.352 -6.705 0.126 1.00 0.00 H new ATOM 0 HA LYS A 37 4.265 -5.625 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.237 -5.037 1.290 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.739 -4.462 0.586 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.890 -6.737 0.389 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.428 -7.401 0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.155 -6.317 3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.623 -5.639 2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.680 -7.879 2.275 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.233 -8.624 2.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.509 -8.524 4.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.113 -8.119 4.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.957 -6.895 4.610 1.00 0.00 H new ATOM 589 N ILE A 38 5.276 -3.455 -2.161 1.00 0.00 N ATOM 590 CA ILE A 38 5.895 -2.242 -2.600 1.00 0.00 C ATOM 591 C ILE A 38 4.850 -1.161 -2.657 1.00 0.00 C ATOM 592 O ILE A 38 3.702 -1.415 -3.039 1.00 0.00 O ATOM 593 CB ILE A 38 6.591 -2.408 -3.992 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.566 -3.601 -3.962 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.346 -1.131 -4.378 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.233 -3.899 -5.281 1.00 0.00 C ATOM 0 H ILE A 38 4.437 -3.714 -2.680 1.00 0.00 H new ATOM 0 HA ILE A 38 6.676 -1.972 -1.890 1.00 0.00 H new ATOM 0 HB ILE A 38 5.818 -2.595 -4.738 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.336 -3.405 -3.216 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.024 -4.488 -3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.822 -1.269 -5.349 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.646 -0.297 -4.432 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.107 -0.918 -3.628 1.00 0.00 H new ATOM 0 HD11 ILE A 38 8.901 -4.753 -5.166 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.474 -4.130 -6.029 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.807 -3.030 -5.603 1.00 0.00 H new ATOM 608 N GLY A 39 5.216 0.002 -2.227 1.00 0.00 N ATOM 609 CA GLY A 39 4.322 1.094 -2.258 1.00 0.00 C ATOM 610 C GLY A 39 4.940 2.247 -2.953 1.00 0.00 C ATOM 611 O GLY A 39 6.165 2.438 -2.891 1.00 0.00 O ATOM 0 H GLY A 39 6.139 0.213 -1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.402 0.805 -2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.049 1.378 -1.242 1.00 0.00 H new ATOM 615 N LEU A 40 4.138 2.988 -3.642 1.00 0.00 N ATOM 616 CA LEU A 40 4.598 4.157 -4.316 1.00 0.00 C ATOM 617 C LEU A 40 4.381 5.339 -3.408 1.00 0.00 C ATOM 618 O LEU A 40 3.282 5.540 -2.888 1.00 0.00 O ATOM 619 CB LEU A 40 3.864 4.347 -5.646 1.00 0.00 C ATOM 620 CG LEU A 40 4.308 5.534 -6.504 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.737 5.352 -6.984 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.386 5.712 -7.682 1.00 0.00 C ATOM 0 H LEU A 40 3.142 2.800 -3.754 1.00 0.00 H new ATOM 0 HA LEU A 40 5.658 4.057 -4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.982 3.437 -6.234 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.800 4.456 -5.437 1.00 0.00 H new ATOM 0 HG LEU A 40 4.263 6.430 -5.885 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.029 6.209 -7.592 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.402 5.273 -6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.807 4.443 -7.581 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.719 6.561 -8.279 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.399 4.810 -8.294 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.372 5.894 -7.326 1.00 0.00 H new ATOM 634 N PHE A 41 5.411 6.068 -3.179 1.00 0.00 N ATOM 635 CA PHE A 41 5.381 7.201 -2.311 1.00 0.00 C ATOM 636 C PHE A 41 5.743 8.436 -3.086 1.00 0.00 C ATOM 637 O PHE A 41 6.056 8.363 -4.269 1.00 0.00 O ATOM 638 CB PHE A 41 6.398 7.021 -1.191 1.00 0.00 C ATOM 639 CG PHE A 41 6.152 5.859 -0.285 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.285 5.973 0.777 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.802 4.654 -0.487 1.00 0.00 C ATOM 642 CE1 PHE A 41 5.064 4.914 1.623 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.585 3.590 0.356 1.00 0.00 C ATOM 644 CZ PHE A 41 5.714 3.724 1.414 1.00 0.00 C ATOM 0 H PHE A 41 6.325 5.894 -3.598 1.00 0.00 H new ATOM 0 HA PHE A 41 4.379 7.298 -1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.387 6.911 -1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.418 7.931 -0.591 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.771 6.908 0.948 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.487 4.548 -1.315 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.379 5.018 2.452 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.096 2.653 0.189 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.542 2.891 2.080 1.00 0.00 H new ATOM 654 N LYS A 42 5.724 9.549 -2.421 1.00 0.00 N ATOM 655 CA LYS A 42 6.124 10.792 -2.994 1.00 0.00 C ATOM 656 C LYS A 42 7.108 11.420 -2.042 1.00 0.00 C ATOM 657 O LYS A 42 6.833 11.522 -0.844 1.00 0.00 O ATOM 658 CB LYS A 42 4.914 11.709 -3.215 1.00 0.00 C ATOM 659 CG LYS A 42 5.239 13.033 -3.902 1.00 0.00 C ATOM 660 CD LYS A 42 3.991 13.883 -4.049 1.00 0.00 C ATOM 661 CE LYS A 42 4.278 15.254 -4.658 1.00 0.00 C ATOM 662 NZ LYS A 42 4.707 15.184 -6.073 1.00 0.00 N ATOM 0 H LYS A 42 5.425 9.618 -1.448 1.00 0.00 H new ATOM 0 HA LYS A 42 6.581 10.635 -3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.175 11.176 -3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.452 11.919 -2.250 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.987 13.574 -3.323 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.672 12.842 -4.884 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.270 13.357 -4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.529 14.014 -3.071 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.382 15.871 -4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.054 15.749 -4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.394 16.040 -6.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.744 15.116 -6.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.285 14.346 -6.523 1.00 0.00 H new ATOM 676 N ASP A 43 8.260 11.749 -2.558 1.00 0.00 N ATOM 677 CA ASP A 43 9.333 12.360 -1.799 1.00 0.00 C ATOM 678 C ASP A 43 8.881 13.731 -1.295 1.00 0.00 C ATOM 679 O ASP A 43 8.393 14.545 -2.083 1.00 0.00 O ATOM 680 CB ASP A 43 10.547 12.497 -2.713 1.00 0.00 C ATOM 681 CG ASP A 43 11.790 13.020 -2.050 1.00 0.00 C ATOM 682 OD1 ASP A 43 11.857 14.232 -1.752 1.00 0.00 O ATOM 683 OD2 ASP A 43 12.764 12.257 -1.950 1.00 0.00 O ATOM 0 H ASP A 43 8.491 11.599 -3.540 1.00 0.00 H new ATOM 0 HA ASP A 43 9.594 11.746 -0.937 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.768 11.521 -3.146 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.288 13.160 -3.538 1.00 0.00 H new ATOM 688 N PRO A 44 9.008 14.001 0.006 1.00 0.00 N ATOM 689 CA PRO A 44 8.534 15.251 0.598 1.00 0.00 C ATOM 690 C PRO A 44 9.240 16.499 0.073 1.00 0.00 C ATOM 691 O PRO A 44 8.592 17.510 -0.195 1.00 0.00 O ATOM 692 CB PRO A 44 8.798 15.079 2.085 1.00 0.00 C ATOM 693 CG PRO A 44 8.979 13.620 2.279 1.00 0.00 C ATOM 694 CD PRO A 44 9.593 13.115 1.017 1.00 0.00 C ATOM 0 HA PRO A 44 7.486 15.416 0.347 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.686 15.631 2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.965 15.455 2.679 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.622 13.416 3.135 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.025 13.130 2.473 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.681 13.185 1.038 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.344 12.070 0.834 1.00 0.00 H new ATOM 702 N GLU A 45 10.540 16.428 -0.111 1.00 0.00 N ATOM 703 CA GLU A 45 11.286 17.601 -0.533 1.00 0.00 C ATOM 704 C GLU A 45 11.357 17.762 -2.035 1.00 0.00 C ATOM 705 O GLU A 45 11.056 18.833 -2.558 1.00 0.00 O ATOM 706 CB GLU A 45 12.691 17.683 0.089 1.00 0.00 C ATOM 707 CG GLU A 45 12.740 18.203 1.527 1.00 0.00 C ATOM 708 CD GLU A 45 12.065 17.316 2.532 1.00 0.00 C ATOM 709 OE1 GLU A 45 12.684 16.351 2.978 1.00 0.00 O ATOM 710 OE2 GLU A 45 10.914 17.600 2.939 1.00 0.00 O ATOM 0 H GLU A 45 11.099 15.585 0.022 1.00 0.00 H new ATOM 0 HA GLU A 45 10.708 18.440 -0.146 1.00 0.00 H new ATOM 0 HB2 GLU A 45 13.140 16.690 0.064 1.00 0.00 H new ATOM 0 HB3 GLU A 45 13.309 18.329 -0.535 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.782 18.333 1.818 1.00 0.00 H new ATOM 0 HG3 GLU A 45 12.275 19.188 1.560 1.00 0.00 H new ATOM 717 N THR A 46 11.709 16.718 -2.737 1.00 0.00 N ATOM 718 CA THR A 46 11.906 16.836 -4.167 1.00 0.00 C ATOM 719 C THR A 46 10.622 16.554 -4.949 1.00 0.00 C ATOM 720 O THR A 46 10.483 16.947 -6.115 1.00 0.00 O ATOM 721 CB THR A 46 13.069 15.954 -4.649 1.00 0.00 C ATOM 722 OG1 THR A 46 12.855 14.609 -4.230 1.00 0.00 O ATOM 723 CG2 THR A 46 14.385 16.449 -4.069 1.00 0.00 C ATOM 0 H THR A 46 11.865 15.786 -2.354 1.00 0.00 H new ATOM 0 HA THR A 46 12.176 17.873 -4.368 1.00 0.00 H new ATOM 0 HB THR A 46 13.115 16.003 -5.737 1.00 0.00 H new ATOM 0 HG1 THR A 46 13.017 14.537 -3.266 1.00 0.00 H new ATOM 0 HG21 THR A 46 15.199 15.814 -4.420 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.561 17.475 -4.391 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.340 16.413 -2.981 1.00 0.00 H new ATOM 731 N GLY A 47 9.688 15.874 -4.310 1.00 0.00 N ATOM 732 CA GLY A 47 8.389 15.642 -4.894 1.00 0.00 C ATOM 733 C GLY A 47 8.312 14.463 -5.826 1.00 0.00 C ATOM 734 O GLY A 47 7.239 14.170 -6.365 1.00 0.00 O ATOM 0 H GLY A 47 9.811 15.472 -3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.666 15.499 -4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.087 16.537 -5.438 1.00 0.00 H new ATOM 738 N LYS A 48 9.404 13.775 -6.001 1.00 0.00 N ATOM 739 CA LYS A 48 9.448 12.654 -6.915 1.00 0.00 C ATOM 740 C LYS A 48 8.718 11.444 -6.342 1.00 0.00 C ATOM 741 O LYS A 48 8.798 11.167 -5.150 1.00 0.00 O ATOM 742 CB LYS A 48 10.896 12.292 -7.285 1.00 0.00 C ATOM 743 CG LYS A 48 11.782 11.895 -6.108 1.00 0.00 C ATOM 744 CD LYS A 48 13.183 11.567 -6.575 1.00 0.00 C ATOM 745 CE LYS A 48 14.110 11.180 -5.426 1.00 0.00 C ATOM 746 NZ LYS A 48 14.244 12.243 -4.399 1.00 0.00 N ATOM 0 H LYS A 48 10.284 13.967 -5.523 1.00 0.00 H new ATOM 0 HA LYS A 48 8.934 12.956 -7.827 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.878 11.470 -8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.350 13.144 -7.791 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.817 12.708 -5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 48 11.353 11.032 -5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.140 10.748 -7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.599 12.428 -7.098 1.00 0.00 H new ATOM 0 HE2 LYS A 48 13.733 10.273 -4.954 1.00 0.00 H new ATOM 0 HE3 LYS A 48 15.096 10.945 -5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 15.251 12.460 -4.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 13.748 13.099 -4.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.827 11.916 -3.504 1.00 0.00 H new ATOM 760 N TYR A 49 7.980 10.767 -7.176 1.00 0.00 N ATOM 761 CA TYR A 49 7.301 9.565 -6.767 1.00 0.00 C ATOM 762 C TYR A 49 8.271 8.412 -6.807 1.00 0.00 C ATOM 763 O TYR A 49 8.870 8.126 -7.860 1.00 0.00 O ATOM 764 CB TYR A 49 6.074 9.273 -7.643 1.00 0.00 C ATOM 765 CG TYR A 49 4.900 10.210 -7.418 1.00 0.00 C ATOM 766 CD1 TYR A 49 4.811 11.426 -8.075 1.00 0.00 C ATOM 767 CD2 TYR A 49 3.874 9.860 -6.546 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.737 12.272 -7.871 1.00 0.00 C ATOM 769 CE2 TYR A 49 2.797 10.699 -6.336 1.00 0.00 C ATOM 770 CZ TYR A 49 2.733 11.902 -7.001 1.00 0.00 C ATOM 771 OH TYR A 49 1.664 12.742 -6.792 1.00 0.00 O ATOM 0 H TYR A 49 7.831 11.028 -8.151 1.00 0.00 H new ATOM 0 HA TYR A 49 6.936 9.704 -5.749 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.370 9.328 -8.691 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.746 8.250 -7.457 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.594 11.718 -8.759 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.920 8.916 -6.024 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.684 13.218 -8.390 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.010 10.413 -5.654 1.00 0.00 H new ATOM 0 HH TYR A 49 1.046 12.332 -6.152 1.00 0.00 H new ATOM 781 N PHE A 50 8.459 7.773 -5.685 1.00 0.00 N ATOM 782 CA PHE A 50 9.388 6.683 -5.608 1.00 0.00 C ATOM 783 C PHE A 50 8.690 5.470 -5.041 1.00 0.00 C ATOM 784 O PHE A 50 7.872 5.589 -4.137 1.00 0.00 O ATOM 785 CB PHE A 50 10.622 7.062 -4.730 1.00 0.00 C ATOM 786 CG PHE A 50 10.350 7.256 -3.238 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.838 8.452 -2.739 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.626 6.230 -2.336 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.606 8.613 -1.376 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.395 6.385 -0.982 1.00 0.00 C ATOM 791 CZ PHE A 50 9.887 7.574 -0.498 1.00 0.00 C ATOM 0 H PHE A 50 7.980 7.990 -4.811 1.00 0.00 H new ATOM 0 HA PHE A 50 9.750 6.457 -6.611 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.376 6.283 -4.843 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.053 7.983 -5.123 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.619 9.263 -3.417 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.028 5.297 -2.702 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.208 9.545 -1.002 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.612 5.575 -0.302 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.709 7.696 0.560 1.00 0.00 H new ATOM 801 N ARG A 51 8.973 4.330 -5.582 1.00 0.00 N ATOM 802 CA ARG A 51 8.464 3.112 -5.055 1.00 0.00 C ATOM 803 C ARG A 51 9.492 2.493 -4.142 1.00 0.00 C ATOM 804 O ARG A 51 10.679 2.460 -4.458 1.00 0.00 O ATOM 805 CB ARG A 51 8.005 2.161 -6.170 1.00 0.00 C ATOM 806 CG ARG A 51 8.978 1.985 -7.326 1.00 0.00 C ATOM 807 CD ARG A 51 8.406 1.053 -8.385 1.00 0.00 C ATOM 808 NE ARG A 51 9.196 1.066 -9.624 1.00 0.00 N ATOM 809 CZ ARG A 51 9.020 0.225 -10.662 1.00 0.00 C ATOM 810 NH1 ARG A 51 8.199 -0.830 -10.550 1.00 0.00 N ATOM 811 NH2 ARG A 51 9.693 0.417 -11.798 1.00 0.00 N ATOM 0 H ARG A 51 9.566 4.220 -6.405 1.00 0.00 H new ATOM 0 HA ARG A 51 7.572 3.320 -4.464 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.810 1.183 -5.731 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.058 2.527 -6.568 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.198 2.955 -7.771 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.921 1.584 -6.954 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.369 0.037 -7.991 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.380 1.346 -8.608 1.00 0.00 H new ATOM 0 HE ARG A 51 9.934 1.765 -9.704 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.703 -1.000 -9.675 1.00 0.00 H new ATOM 0 HH12 ARG A 51 8.071 -1.462 -11.340 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.341 1.200 -11.881 1.00 0.00 H new ATOM 0 HH22 ARG A 51 9.560 -0.220 -12.584 1.00 0.00 H new ATOM 825 N HIS A 52 9.050 2.060 -3.006 1.00 0.00 N ATOM 826 CA HIS A 52 9.915 1.494 -2.003 1.00 0.00 C ATOM 827 C HIS A 52 9.216 0.282 -1.453 1.00 0.00 C ATOM 828 O HIS A 52 7.985 0.312 -1.293 1.00 0.00 O ATOM 829 CB HIS A 52 10.158 2.531 -0.878 1.00 0.00 C ATOM 830 CG HIS A 52 11.168 2.138 0.180 1.00 0.00 C ATOM 831 ND1 HIS A 52 10.841 1.450 1.331 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.497 2.383 0.268 1.00 0.00 C ATOM 833 CE1 HIS A 52 11.915 1.295 2.072 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.927 1.847 1.454 1.00 0.00 N ATOM 0 H HIS A 52 8.066 2.087 -2.738 1.00 0.00 H new ATOM 0 HA HIS A 52 10.883 1.221 -2.424 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.486 3.464 -1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.207 2.734 -0.386 1.00 0.00 H new ATOM 0 HD1 HIS A 52 9.908 1.113 1.570 1.00 0.00 H new ATOM 0 HD2 HIS A 52 13.104 2.903 -0.459 1.00 0.00 H new ATOM 0 HE1 HIS A 52 11.955 0.796 3.029 1.00 0.00 H new ATOM 843 N LYS A 53 9.944 -0.784 -1.202 1.00 0.00 N ATOM 844 CA LYS A 53 9.327 -1.954 -0.656 1.00 0.00 C ATOM 845 C LYS A 53 8.921 -1.675 0.784 1.00 0.00 C ATOM 846 O LYS A 53 9.630 -0.993 1.523 1.00 0.00 O ATOM 847 CB LYS A 53 10.191 -3.245 -0.854 1.00 0.00 C ATOM 848 CG LYS A 53 11.493 -3.366 -0.050 1.00 0.00 C ATOM 849 CD LYS A 53 11.267 -3.871 1.380 1.00 0.00 C ATOM 850 CE LYS A 53 10.753 -5.324 1.419 1.00 0.00 C ATOM 851 NZ LYS A 53 10.461 -5.765 2.804 1.00 0.00 N ATOM 0 H LYS A 53 10.948 -0.857 -1.367 1.00 0.00 H new ATOM 0 HA LYS A 53 8.417 -2.178 -1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.567 -4.106 -0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.443 -3.321 -1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 53 12.171 -4.045 -0.567 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.983 -2.393 -0.013 1.00 0.00 H new ATOM 0 HD2 LYS A 53 12.201 -3.805 1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.550 -3.222 1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.851 -5.407 0.813 1.00 0.00 H new ATOM 0 HE3 LYS A 53 11.497 -5.985 0.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 10.315 -6.795 2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.261 -5.521 3.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 9.602 -5.289 3.146 1.00 0.00 H new ATOM 865 N LEU A 54 7.786 -2.136 1.144 1.00 0.00 N ATOM 866 CA LEU A 54 7.214 -1.866 2.429 1.00 0.00 C ATOM 867 C LEU A 54 7.709 -2.911 3.411 1.00 0.00 C ATOM 868 O LEU A 54 8.386 -3.880 3.012 1.00 0.00 O ATOM 869 CB LEU A 54 5.682 -1.953 2.335 1.00 0.00 C ATOM 870 CG LEU A 54 5.019 -1.212 1.181 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.524 -1.451 1.182 1.00 0.00 C ATOM 872 CD2 LEU A 54 5.309 0.258 1.279 1.00 0.00 C ATOM 0 H LEU A 54 7.205 -2.727 0.549 1.00 0.00 H new ATOM 0 HA LEU A 54 7.503 -0.869 2.761 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.406 -3.005 2.266 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.263 -1.574 3.267 1.00 0.00 H new ATOM 0 HG LEU A 54 5.427 -1.593 0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.069 -0.913 0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.326 -2.518 1.076 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.099 -1.094 2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.831 0.779 0.450 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.921 0.643 2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.386 0.420 1.237 1.00 0.00 H new ATOM 884 N PRO A 55 7.406 -2.762 4.699 1.00 0.00 N ATOM 885 CA PRO A 55 7.732 -3.767 5.666 1.00 0.00 C ATOM 886 C PRO A 55 6.898 -4.995 5.357 1.00 0.00 C ATOM 887 O PRO A 55 5.727 -4.877 4.987 1.00 0.00 O ATOM 888 CB PRO A 55 7.327 -3.128 7.008 1.00 0.00 C ATOM 889 CG PRO A 55 7.240 -1.672 6.705 1.00 0.00 C ATOM 890 CD PRO A 55 6.727 -1.622 5.314 1.00 0.00 C ATOM 0 HA PRO A 55 8.778 -4.075 5.674 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.374 -3.519 7.364 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.065 -3.330 7.785 1.00 0.00 H new ATOM 0 HG2 PRO A 55 6.570 -1.160 7.396 1.00 0.00 H new ATOM 0 HG3 PRO A 55 8.213 -1.189 6.789 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.642 -1.723 5.275 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.977 -0.683 4.820 1.00 0.00 H new ATOM 898 N ASP A 56 7.482 -6.155 5.478 1.00 0.00 N ATOM 899 CA ASP A 56 6.797 -7.397 5.115 1.00 0.00 C ATOM 900 C ASP A 56 5.644 -7.606 6.069 1.00 0.00 C ATOM 901 O ASP A 56 4.600 -8.156 5.720 1.00 0.00 O ATOM 902 CB ASP A 56 7.747 -8.604 5.190 1.00 0.00 C ATOM 903 CG ASP A 56 9.113 -8.339 4.592 1.00 0.00 C ATOM 904 OD1 ASP A 56 9.242 -8.107 3.372 1.00 0.00 O ATOM 905 OD2 ASP A 56 10.092 -8.336 5.359 1.00 0.00 O ATOM 0 H ASP A 56 8.433 -6.282 5.825 1.00 0.00 H new ATOM 0 HA ASP A 56 6.440 -7.314 4.088 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.867 -8.897 6.233 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.291 -9.448 4.672 1.00 0.00 H new ATOM 910 N ASP A 57 5.833 -7.073 7.255 1.00 0.00 N ATOM 911 CA ASP A 57 4.888 -7.153 8.356 1.00 0.00 C ATOM 912 C ASP A 57 3.766 -6.101 8.226 1.00 0.00 C ATOM 913 O ASP A 57 2.808 -6.089 8.999 1.00 0.00 O ATOM 914 CB ASP A 57 5.674 -6.965 9.661 1.00 0.00 C ATOM 915 CG ASP A 57 4.855 -7.108 10.908 1.00 0.00 C ATOM 916 OD1 ASP A 57 4.475 -8.246 11.252 1.00 0.00 O ATOM 917 OD2 ASP A 57 4.613 -6.092 11.595 1.00 0.00 O ATOM 0 H ASP A 57 6.678 -6.553 7.492 1.00 0.00 H new ATOM 0 HA ASP A 57 4.395 -8.125 8.347 1.00 0.00 H new ATOM 0 HB2 ASP A 57 6.485 -7.692 9.689 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.133 -5.976 9.654 1.00 0.00 H new ATOM 922 N TYR A 58 3.870 -5.247 7.239 1.00 0.00 N ATOM 923 CA TYR A 58 2.901 -4.192 7.030 1.00 0.00 C ATOM 924 C TYR A 58 1.651 -4.766 6.340 1.00 0.00 C ATOM 925 O TYR A 58 1.756 -5.354 5.263 1.00 0.00 O ATOM 926 CB TYR A 58 3.549 -3.103 6.182 1.00 0.00 C ATOM 927 CG TYR A 58 2.696 -1.898 5.864 1.00 0.00 C ATOM 928 CD1 TYR A 58 2.391 -0.948 6.833 1.00 0.00 C ATOM 929 CD2 TYR A 58 2.207 -1.706 4.589 1.00 0.00 C ATOM 930 CE1 TYR A 58 1.614 0.157 6.524 1.00 0.00 C ATOM 931 CE2 TYR A 58 1.436 -0.611 4.275 1.00 0.00 C ATOM 932 CZ TYR A 58 1.142 0.315 5.235 1.00 0.00 C ATOM 933 OH TYR A 58 0.363 1.398 4.907 1.00 0.00 O ATOM 0 H TYR A 58 4.627 -5.261 6.556 1.00 0.00 H new ATOM 0 HA TYR A 58 2.589 -3.763 7.982 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.446 -2.759 6.696 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.872 -3.550 5.242 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.764 -1.073 7.839 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.434 -2.431 3.821 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.380 0.888 7.284 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.063 -0.483 3.269 1.00 0.00 H new ATOM 0 HH TYR A 58 0.730 2.204 5.326 1.00 0.00 H new ATOM 943 N PRO A 59 0.467 -4.631 6.949 1.00 0.00 N ATOM 944 CA PRO A 59 -0.755 -5.172 6.397 1.00 0.00 C ATOM 945 C PRO A 59 -1.351 -4.252 5.348 1.00 0.00 C ATOM 946 O PRO A 59 -1.787 -3.135 5.657 1.00 0.00 O ATOM 947 CB PRO A 59 -1.700 -5.281 7.603 1.00 0.00 C ATOM 948 CG PRO A 59 -1.001 -4.613 8.752 1.00 0.00 C ATOM 949 CD PRO A 59 0.208 -3.918 8.196 1.00 0.00 C ATOM 0 HA PRO A 59 -0.584 -6.126 5.898 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.654 -4.796 7.394 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -1.916 -6.324 7.834 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.663 -3.899 9.242 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -0.711 -5.347 9.504 1.00 0.00 H new ATOM 0 HD2 PRO A 59 0.017 -2.859 8.021 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.056 -3.981 8.878 1.00 0.00 H new ATOM 957 N ILE A 60 -1.338 -4.698 4.129 1.00 0.00 N ATOM 958 CA ILE A 60 -1.904 -3.949 3.037 1.00 0.00 C ATOM 959 C ILE A 60 -3.305 -4.450 2.731 1.00 0.00 C ATOM 960 O ILE A 60 -3.453 -5.582 2.223 1.00 0.00 O ATOM 961 CB ILE A 60 -0.992 -3.927 1.763 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.561 -5.340 1.323 1.00 0.00 C ATOM 963 CG2 ILE A 60 0.227 -3.072 2.032 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.200 -5.375 0.014 1.00 0.00 C ATOM 965 OXT ILE A 60 -4.281 -3.742 3.050 1.00 0.00 O ATOM 0 H ILE A 60 -0.934 -5.594 3.857 1.00 0.00 H new ATOM 0 HA ILE A 60 -1.970 -2.909 3.356 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.575 -3.503 0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 60 0.060 -5.778 2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.448 -5.967 1.232 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.863 -3.056 1.147 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.087 -2.056 2.272 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.785 -3.487 2.871 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.467 -6.405 -0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.425 -4.969 -0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.107 -4.777 0.104 1.00 0.00 H new