USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 20 CYS SG : rot -77:sc= 0.723 USER MOD Single : A 25 HIS : no HE2:sc= -4.95! C(o=-5!,f=-10!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.092 -7.271 0.521 1.00 0.00 N ATOM 92 CA ILE A 6 -3.080 -7.936 -0.290 1.00 0.00 C ATOM 93 C ILE A 6 -1.756 -7.179 -0.239 1.00 0.00 C ATOM 94 O ILE A 6 -1.706 -5.976 -0.494 1.00 0.00 O ATOM 95 CB ILE A 6 -3.533 -8.070 -1.759 1.00 0.00 C ATOM 96 CG1 ILE A 6 -4.888 -8.776 -1.833 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.492 -8.826 -2.575 1.00 0.00 C ATOM 98 CD1 ILE A 6 -6.067 -7.850 -1.633 1.00 0.00 C ATOM 0 HA ILE A 6 -2.941 -8.933 0.127 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.637 -7.071 -2.181 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.981 -9.264 -2.803 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.921 -9.560 -1.077 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.830 -8.910 -3.608 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.545 -8.287 -2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.355 -9.823 -2.156 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.993 -8.421 -1.699 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.999 -7.381 -0.652 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.060 -7.080 -2.404 1.00 0.00 H new ATOM 110 N LEU A 7 -0.686 -7.895 0.095 1.00 0.00 N ATOM 111 CA LEU A 7 0.642 -7.295 0.183 1.00 0.00 C ATOM 112 C LEU A 7 1.019 -6.598 -1.120 1.00 0.00 C ATOM 113 O LEU A 7 0.736 -7.100 -2.209 1.00 0.00 O ATOM 114 CB LEU A 7 1.684 -8.363 0.519 1.00 0.00 C ATOM 115 CG LEU A 7 1.471 -9.081 1.853 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.516 -10.170 2.044 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.510 -8.088 3.007 1.00 0.00 C ATOM 0 H LEU A 7 -0.713 -8.892 0.309 1.00 0.00 H new ATOM 0 HA LEU A 7 0.620 -6.549 0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.690 -9.106 -0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.669 -7.897 0.528 1.00 0.00 H new ATOM 0 HG LEU A 7 0.487 -9.550 1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.350 -10.671 2.998 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.437 -10.896 1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.511 -9.725 2.036 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.357 -8.617 3.948 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.479 -7.589 3.025 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.722 -7.346 2.875 1.00 0.00 H new ATOM 129 N LEU A 8 1.658 -5.438 -1.003 1.00 0.00 N ATOM 130 CA LEU A 8 2.074 -4.675 -2.175 1.00 0.00 C ATOM 131 C LEU A 8 3.224 -3.738 -1.825 1.00 0.00 C ATOM 132 O LEU A 8 3.070 -2.835 -1.005 1.00 0.00 O ATOM 133 CB LEU A 8 0.895 -3.874 -2.735 1.00 0.00 C ATOM 134 CG LEU A 8 0.731 -3.941 -4.254 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.740 -3.907 -4.636 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.483 -2.798 -4.921 1.00 0.00 C ATOM 0 H LEU A 8 1.899 -5.007 -0.111 1.00 0.00 H new ATOM 0 HA LEU A 8 2.417 -5.376 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.023 -4.233 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.013 -2.830 -2.443 1.00 0.00 H new ATOM 0 HG LEU A 8 1.153 -4.883 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.835 -3.956 -5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.252 -4.759 -4.188 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.189 -2.982 -4.273 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.356 -2.861 -6.002 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.090 -1.846 -4.564 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.543 -2.868 -4.676 1.00 0.00 H new ATOM 148 N GLU A 9 4.378 -3.964 -2.449 1.00 0.00 N ATOM 149 CA GLU A 9 5.557 -3.142 -2.195 1.00 0.00 C ATOM 150 C GLU A 9 5.739 -2.090 -3.282 1.00 0.00 C ATOM 151 O GLU A 9 5.659 -2.390 -4.473 1.00 0.00 O ATOM 152 CB GLU A 9 6.805 -4.021 -2.111 1.00 0.00 C ATOM 153 CG GLU A 9 7.026 -4.885 -3.344 1.00 0.00 C ATOM 154 CD GLU A 9 8.349 -4.598 -4.029 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.351 -4.382 -3.316 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.382 -4.591 -5.277 1.00 0.00 O ATOM 0 H GLU A 9 4.521 -4.708 -3.132 1.00 0.00 H new ATOM 0 HA GLU A 9 5.411 -2.630 -1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.678 -3.385 -1.962 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.727 -4.665 -1.235 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.990 -5.936 -3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.212 -4.719 -4.050 1.00 0.00 H new ATOM 163 N CYS A 10 5.978 -0.851 -2.860 1.00 0.00 N ATOM 164 CA CYS A 10 6.163 0.252 -3.796 1.00 0.00 C ATOM 165 C CYS A 10 7.014 1.356 -3.176 1.00 0.00 C ATOM 166 O CYS A 10 7.178 1.417 -1.957 1.00 0.00 O ATOM 167 CB CYS A 10 4.805 0.820 -4.232 1.00 0.00 C ATOM 168 SG CYS A 10 3.365 0.019 -3.448 1.00 0.00 S ATOM 0 H CYS A 10 6.048 -0.587 -1.877 1.00 0.00 H new ATOM 0 HA CYS A 10 6.683 -0.135 -4.672 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.781 1.886 -4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.715 0.723 -5.314 1.00 0.00 H new ATOM 173 N LYS A 11 7.551 2.229 -4.022 1.00 0.00 N ATOM 174 CA LYS A 11 8.381 3.333 -3.557 1.00 0.00 C ATOM 175 C LYS A 11 7.515 4.510 -3.118 1.00 0.00 C ATOM 176 O LYS A 11 7.500 4.877 -1.942 1.00 0.00 O ATOM 177 CB LYS A 11 9.344 3.775 -4.661 1.00 0.00 C ATOM 178 CG LYS A 11 10.662 4.323 -4.134 1.00 0.00 C ATOM 179 CD LYS A 11 11.852 3.578 -4.718 1.00 0.00 C ATOM 180 CE LYS A 11 12.309 4.195 -6.032 1.00 0.00 C ATOM 181 NZ LYS A 11 12.130 3.260 -7.176 1.00 0.00 N ATOM 0 H LYS A 11 7.426 2.193 -5.034 1.00 0.00 H new ATOM 0 HA LYS A 11 8.959 2.988 -2.700 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.548 2.927 -5.315 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.860 4.538 -5.270 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.740 5.382 -4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.681 4.244 -3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.675 3.590 -4.004 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.585 2.534 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.746 5.109 -6.219 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.359 4.477 -5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.453 3.718 -8.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.687 2.398 -7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.124 3.010 -7.266 1.00 0.00 H new ATOM 195 N LYS A 12 6.794 5.093 -4.068 1.00 0.00 N ATOM 196 CA LYS A 12 5.919 6.223 -3.779 1.00 0.00 C ATOM 197 C LYS A 12 4.571 5.737 -3.260 1.00 0.00 C ATOM 198 O LYS A 12 3.979 4.812 -3.816 1.00 0.00 O ATOM 199 CB LYS A 12 5.718 7.074 -5.034 1.00 0.00 C ATOM 200 CG LYS A 12 4.873 8.318 -4.798 1.00 0.00 C ATOM 201 CD LYS A 12 5.625 9.586 -5.175 1.00 0.00 C ATOM 202 CE LYS A 12 5.420 10.685 -4.145 1.00 0.00 C ATOM 203 NZ LYS A 12 6.598 11.591 -4.057 1.00 0.00 N ATOM 0 H LYS A 12 6.798 4.802 -5.046 1.00 0.00 H new ATOM 0 HA LYS A 12 6.391 6.833 -3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.692 7.375 -5.419 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.245 6.465 -5.804 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.955 8.251 -5.382 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.580 8.366 -3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.689 9.366 -5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.287 9.934 -6.151 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.535 11.265 -4.405 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.233 10.237 -3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.418 12.326 -3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.438 11.042 -3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.762 12.038 -4.981 1.00 0.00 H new ATOM 217 N ASP A 13 4.093 6.356 -2.185 1.00 0.00 N ATOM 218 CA ASP A 13 2.817 5.972 -1.593 1.00 0.00 C ATOM 219 C ASP A 13 1.694 6.022 -2.618 1.00 0.00 C ATOM 220 O ASP A 13 0.776 5.202 -2.584 1.00 0.00 O ATOM 221 CB ASP A 13 2.484 6.862 -0.395 1.00 0.00 C ATOM 222 CG ASP A 13 3.620 6.937 0.606 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.765 7.204 0.184 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.367 6.726 1.810 1.00 0.00 O ATOM 0 H ASP A 13 4.568 7.122 -1.708 1.00 0.00 H new ATOM 0 HA ASP A 13 2.912 4.943 -1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.247 7.866 -0.747 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.592 6.480 0.101 1.00 0.00 H new ATOM 229 N SER A 14 1.779 6.980 -3.532 1.00 0.00 N ATOM 230 CA SER A 14 0.776 7.135 -4.579 1.00 0.00 C ATOM 231 C SER A 14 0.597 5.832 -5.353 1.00 0.00 C ATOM 232 O SER A 14 -0.501 5.512 -5.807 1.00 0.00 O ATOM 233 CB SER A 14 1.174 8.260 -5.536 1.00 0.00 C ATOM 234 OG SER A 14 1.744 9.350 -4.833 1.00 0.00 O ATOM 0 H SER A 14 2.535 7.664 -3.570 1.00 0.00 H new ATOM 0 HA SER A 14 -0.172 7.391 -4.106 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.887 7.883 -6.269 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.298 8.598 -6.089 1.00 0.00 H new ATOM 0 HG SER A 14 1.991 10.055 -5.467 1.00 0.00 H new ATOM 239 N ASP A 15 1.691 5.088 -5.507 1.00 0.00 N ATOM 240 CA ASP A 15 1.667 3.823 -6.234 1.00 0.00 C ATOM 241 C ASP A 15 0.548 2.911 -5.740 1.00 0.00 C ATOM 242 O ASP A 15 -0.037 2.158 -6.519 1.00 0.00 O ATOM 243 CB ASP A 15 3.013 3.111 -6.097 1.00 0.00 C ATOM 244 CG ASP A 15 3.383 2.330 -7.343 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.829 1.228 -7.539 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.226 2.821 -8.122 1.00 0.00 O ATOM 0 H ASP A 15 2.607 5.342 -5.136 1.00 0.00 H new ATOM 0 HA ASP A 15 1.479 4.049 -7.284 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.790 3.846 -5.888 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.977 2.433 -5.244 1.00 0.00 H new ATOM 251 N CYS A 16 0.262 2.969 -4.441 1.00 0.00 N ATOM 252 CA CYS A 16 -0.777 2.130 -3.850 1.00 0.00 C ATOM 253 C CYS A 16 -2.074 2.221 -4.644 1.00 0.00 C ATOM 254 O CYS A 16 -2.187 3.006 -5.587 1.00 0.00 O ATOM 255 CB CYS A 16 -1.022 2.516 -2.386 1.00 0.00 C ATOM 256 SG CYS A 16 -1.560 1.136 -1.317 1.00 0.00 S ATOM 0 H CYS A 16 0.734 3.586 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.428 1.098 -3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.105 2.939 -1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.778 3.301 -2.352 1.00 0.00 H new ATOM 261 N LEU A 17 -3.043 1.404 -4.261 1.00 0.00 N ATOM 262 CA LEU A 17 -4.334 1.375 -4.939 1.00 0.00 C ATOM 263 C LEU A 17 -5.458 1.788 -3.998 1.00 0.00 C ATOM 264 O LEU A 17 -5.264 1.883 -2.786 1.00 0.00 O ATOM 265 CB LEU A 17 -4.608 -0.024 -5.494 1.00 0.00 C ATOM 266 CG LEU A 17 -4.656 -1.139 -4.445 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.095 -1.471 -4.083 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.933 -2.379 -4.949 1.00 0.00 C ATOM 0 H LEU A 17 -2.961 0.750 -3.483 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.297 2.088 -5.763 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.558 -0.007 -6.028 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.836 -0.266 -6.225 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.148 -0.786 -3.547 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.108 -2.265 -3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.582 -0.584 -3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.627 -1.802 -4.975 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.978 -3.160 -4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.411 -2.733 -5.862 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.891 -2.134 -5.156 1.00 0.00 H new ATOM 280 N ALA A 18 -6.636 2.037 -4.564 1.00 0.00 N ATOM 281 CA ALA A 18 -7.792 2.442 -3.777 1.00 0.00 C ATOM 282 C ALA A 18 -7.450 3.650 -2.896 1.00 0.00 C ATOM 283 O ALA A 18 -6.988 4.674 -3.399 1.00 0.00 O ATOM 284 CB ALA A 18 -8.294 1.267 -2.948 1.00 0.00 C ATOM 0 H ALA A 18 -6.813 1.965 -5.566 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.593 2.747 -4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.159 1.578 -2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.579 0.450 -3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.503 0.931 -2.277 1.00 0.00 H new ATOM 290 N GLU A 19 -7.671 3.534 -1.587 1.00 0.00 N ATOM 291 CA GLU A 19 -7.373 4.624 -0.669 1.00 0.00 C ATOM 292 C GLU A 19 -6.358 4.181 0.385 1.00 0.00 C ATOM 293 O GLU A 19 -6.605 4.288 1.585 1.00 0.00 O ATOM 294 CB GLU A 19 -8.659 5.118 0.001 1.00 0.00 C ATOM 295 CG GLU A 19 -9.130 6.469 -0.513 1.00 0.00 C ATOM 296 CD GLU A 19 -8.615 7.623 0.326 1.00 0.00 C ATOM 297 OE1 GLU A 19 -8.603 7.495 1.568 1.00 0.00 O ATOM 298 OE2 GLU A 19 -8.224 8.654 -0.260 1.00 0.00 O ATOM 0 H GLU A 19 -8.054 2.699 -1.143 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.937 5.445 -1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.448 4.383 -0.158 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.497 5.184 1.077 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.799 6.597 -1.543 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.220 6.490 -0.524 1.00 0.00 H new ATOM 305 N CYS A 20 -5.211 3.686 -0.074 1.00 0.00 N ATOM 306 CA CYS A 20 -4.163 3.236 0.826 1.00 0.00 C ATOM 307 C CYS A 20 -2.823 3.807 0.389 1.00 0.00 C ATOM 308 O CYS A 20 -2.720 4.427 -0.669 1.00 0.00 O ATOM 309 CB CYS A 20 -4.105 1.707 0.860 1.00 0.00 C ATOM 310 SG CYS A 20 -5.032 0.961 2.240 1.00 0.00 S ATOM 0 H CYS A 20 -4.988 3.588 -1.064 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.388 3.593 1.831 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.497 1.318 -0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.063 1.394 0.925 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.347 1.081 3.338 1.00 0.00 H new ATOM 315 N VAL A 21 -1.797 3.606 1.205 1.00 0.00 N ATOM 316 CA VAL A 21 -0.475 4.118 0.883 1.00 0.00 C ATOM 317 C VAL A 21 0.546 2.996 0.740 1.00 0.00 C ATOM 318 O VAL A 21 0.361 1.893 1.254 1.00 0.00 O ATOM 319 CB VAL A 21 0.017 5.123 1.945 1.00 0.00 C ATOM 320 CG1 VAL A 21 -0.977 6.264 2.098 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.253 4.429 3.279 1.00 0.00 C ATOM 0 H VAL A 21 -1.855 3.097 2.087 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.568 4.631 -0.074 1.00 0.00 H new ATOM 0 HB VAL A 21 0.967 5.538 1.609 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.615 6.964 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.087 6.781 1.145 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.943 5.866 2.408 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.599 5.158 4.012 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.678 3.980 3.625 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.007 3.651 3.156 1.00 0.00 H new ATOM 331 N CYS A 22 1.626 3.305 0.040 1.00 0.00 N ATOM 332 CA CYS A 22 2.711 2.355 -0.190 1.00 0.00 C ATOM 333 C CYS A 22 3.853 2.617 0.786 1.00 0.00 C ATOM 334 O CYS A 22 4.259 3.763 0.987 1.00 0.00 O ATOM 335 CB CYS A 22 3.220 2.464 -1.636 1.00 0.00 C ATOM 336 SG CYS A 22 2.204 1.571 -2.853 1.00 0.00 S ATOM 0 H CYS A 22 1.778 4.219 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 22 2.330 1.347 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.262 3.516 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.240 2.082 -1.680 1.00 0.00 H new ATOM 341 N LEU A 23 4.355 1.555 1.404 1.00 0.00 N ATOM 342 CA LEU A 23 5.438 1.679 2.374 1.00 0.00 C ATOM 343 C LEU A 23 6.785 1.334 1.749 1.00 0.00 C ATOM 344 O LEU A 23 6.880 0.456 0.890 1.00 0.00 O ATOM 345 CB LEU A 23 5.173 0.774 3.578 1.00 0.00 C ATOM 346 CG LEU A 23 3.728 0.778 4.083 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.376 -0.562 4.716 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.515 1.912 5.076 1.00 0.00 C ATOM 0 H LEU A 23 4.031 0.600 1.252 1.00 0.00 H new ATOM 0 HA LEU A 23 5.475 2.717 2.704 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.447 -0.247 3.313 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.828 1.079 4.394 1.00 0.00 H new ATOM 0 HG LEU A 23 3.067 0.937 3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.345 -0.538 5.068 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.488 -1.355 3.976 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.043 -0.753 5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.483 1.901 5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.187 1.783 5.925 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.723 2.865 4.590 1.00 0.00 H new ATOM 360 N GLU A 24 7.825 2.041 2.187 1.00 0.00 N ATOM 361 CA GLU A 24 9.176 1.830 1.678 1.00 0.00 C ATOM 362 C GLU A 24 9.607 0.374 1.821 1.00 0.00 C ATOM 363 O GLU A 24 10.151 -0.214 0.886 1.00 0.00 O ATOM 364 CB GLU A 24 10.165 2.739 2.411 1.00 0.00 C ATOM 365 CG GLU A 24 10.062 2.655 3.925 1.00 0.00 C ATOM 366 CD GLU A 24 10.186 4.011 4.593 1.00 0.00 C ATOM 367 OE1 GLU A 24 11.290 4.594 4.552 1.00 0.00 O ATOM 368 OE2 GLU A 24 9.179 4.489 5.156 1.00 0.00 O ATOM 0 H GLU A 24 7.755 2.769 2.898 1.00 0.00 H new ATOM 0 HA GLU A 24 9.173 2.079 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.179 2.477 2.109 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.997 3.770 2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.106 2.206 4.196 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.843 1.995 4.303 1.00 0.00 H new ATOM 375 N HIS A 25 9.367 -0.206 2.994 1.00 0.00 N ATOM 376 CA HIS A 25 9.742 -1.599 3.241 1.00 0.00 C ATOM 377 C HIS A 25 9.147 -2.511 2.176 1.00 0.00 C ATOM 378 O HIS A 25 9.690 -3.576 1.883 1.00 0.00 O ATOM 379 CB HIS A 25 9.309 -2.068 4.639 1.00 0.00 C ATOM 380 CG HIS A 25 8.176 -1.292 5.241 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.355 -0.108 5.925 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.846 -1.546 5.273 1.00 0.00 C ATOM 383 CE1 HIS A 25 7.186 0.331 6.353 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.254 -0.522 5.972 1.00 0.00 N ATOM 0 H HIS A 25 8.919 0.260 3.783 1.00 0.00 H new ATOM 0 HA HIS A 25 10.829 -1.655 3.192 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.021 -3.118 4.581 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.167 -2.009 5.308 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.251 0.356 6.077 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.345 -2.395 4.832 1.00 0.00 H new ATOM 0 HE1 HIS A 25 7.020 1.236 6.919 1.00 0.00 H new ATOM 393 N GLY A 26 8.039 -2.076 1.587 1.00 0.00 N ATOM 394 CA GLY A 26 7.402 -2.857 0.547 1.00 0.00 C ATOM 395 C GLY A 26 6.060 -3.426 0.965 1.00 0.00 C ATOM 396 O GLY A 26 5.903 -4.643 1.064 1.00 0.00 O ATOM 0 H GLY A 26 7.572 -1.197 1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.266 -2.232 -0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.063 -3.675 0.260 1.00 0.00 H new ATOM 400 N TYR A 27 5.089 -2.547 1.200 1.00 0.00 N ATOM 401 CA TYR A 27 3.750 -2.974 1.600 1.00 0.00 C ATOM 402 C TYR A 27 2.748 -1.830 1.465 1.00 0.00 C ATOM 403 O TYR A 27 3.083 -0.667 1.687 1.00 0.00 O ATOM 404 CB TYR A 27 3.758 -3.482 3.042 1.00 0.00 C ATOM 405 CG TYR A 27 4.327 -4.873 3.202 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.829 -5.940 2.466 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.367 -5.119 4.092 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.348 -7.212 2.612 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.892 -6.389 4.242 1.00 0.00 C ATOM 410 CZ TYR A 27 5.380 -7.432 3.500 1.00 0.00 C ATOM 411 OH TYR A 27 5.900 -8.697 3.646 1.00 0.00 O ATOM 0 H TYR A 27 5.203 -1.537 1.121 1.00 0.00 H new ATOM 0 HA TYR A 27 3.447 -3.784 0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.336 -2.792 3.656 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.738 -3.472 3.425 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.022 -5.773 1.768 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.771 -4.305 4.675 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.947 -8.031 2.033 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.700 -6.563 4.937 1.00 0.00 H new ATOM 0 HH TYR A 27 6.621 -8.680 4.310 1.00 0.00 H new ATOM 421 N CYS A 28 1.514 -2.171 1.103 1.00 0.00 N ATOM 422 CA CYS A 28 0.457 -1.175 0.942 1.00 0.00 C ATOM 423 C CYS A 28 -0.433 -1.132 2.180 1.00 0.00 C ATOM 424 O CYS A 28 -1.182 -2.071 2.452 1.00 0.00 O ATOM 425 CB CYS A 28 -0.397 -1.494 -0.292 1.00 0.00 C ATOM 426 SG CYS A 28 -0.189 -0.323 -1.673 1.00 0.00 S ATOM 0 H CYS A 28 1.221 -3.130 0.915 1.00 0.00 H new ATOM 0 HA CYS A 28 0.928 -0.201 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.150 -2.497 -0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.447 -1.509 0.001 1.00 0.00 H new ATOM 431 N GLY A 29 -0.345 -0.038 2.929 1.00 0.00 N ATOM 432 CA GLY A 29 -1.147 0.105 4.130 1.00 0.00 C ATOM 433 C GLY A 29 -1.634 1.525 4.339 1.00 0.00 C ATOM 434 O GLY A 29 -2.718 1.863 3.818 1.00 0.00 O ATOM 435 OXT GLY A 29 -0.932 2.299 5.024 1.00 0.00 O ATOM 0 H GLY A 29 0.267 0.752 2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.005 -0.565 4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.559 -0.205 4.994 1.00 0.00 H new