USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 162 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 3 THR OG1 : rot 35:sc= 0.178 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -139:sc= -0.142 (180deg=-1.67!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -143:sc= -1.24 (180deg=-3.09!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -6.189 2.549 1.445 1.00 0.00 N ATOM 31 CA THR A 3 -6.049 1.385 2.274 1.00 0.00 C ATOM 32 C THR A 3 -6.010 0.124 1.393 1.00 0.00 C ATOM 33 O THR A 3 -7.021 -0.272 0.796 1.00 0.00 O ATOM 34 CB THR A 3 -7.206 1.304 3.293 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.277 2.548 4.020 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.979 0.168 4.282 1.00 0.00 C ATOM 0 HA THR A 3 -5.115 1.455 2.831 1.00 0.00 H new ATOM 0 HB THR A 3 -8.135 1.119 2.754 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.042 3.289 3.424 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.807 0.131 4.990 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.920 -0.777 3.743 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.047 0.337 4.822 1.00 0.00 H new ATOM 44 N TRP A 4 -4.850 -0.483 1.315 1.00 0.00 N ATOM 45 CA TRP A 4 -4.634 -1.638 0.472 1.00 0.00 C ATOM 46 C TRP A 4 -4.713 -2.894 1.324 1.00 0.00 C ATOM 47 O TRP A 4 -3.835 -3.140 2.169 1.00 0.00 O ATOM 48 CB TRP A 4 -3.247 -1.571 -0.184 1.00 0.00 C ATOM 49 CG TRP A 4 -2.920 -0.258 -0.833 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.159 0.743 -0.302 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.339 0.203 -2.121 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.076 1.787 -1.182 1.00 0.00 N ATOM 53 CE2 TRP A 4 -2.790 1.485 -2.302 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.119 -0.341 -3.136 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -2.995 2.230 -3.455 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.324 0.402 -4.283 1.00 0.00 C ATOM 57 CH2 TRP A 4 -3.764 1.674 -4.432 1.00 0.00 C ATOM 0 H TRP A 4 -4.024 -0.189 1.837 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.397 -1.655 -0.307 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.492 -1.784 0.573 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.177 -2.358 -0.934 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.691 0.715 0.671 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.561 2.654 -1.025 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.555 -1.323 -3.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.562 3.212 -3.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.928 -0.008 -5.079 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.945 2.228 -5.341 1.00 0.00 H new ATOM 68 N ARG A 5 -5.746 -3.659 1.146 1.00 0.00 N ATOM 69 CA ARG A 5 -5.925 -4.879 1.899 1.00 0.00 C ATOM 70 C ARG A 5 -5.794 -6.073 0.987 1.00 0.00 C ATOM 71 O ARG A 5 -6.633 -6.290 0.109 1.00 0.00 O ATOM 72 CB ARG A 5 -7.271 -4.882 2.640 1.00 0.00 C ATOM 73 CG ARG A 5 -7.351 -3.823 3.722 1.00 0.00 C ATOM 74 CD ARG A 5 -8.675 -3.831 4.467 1.00 0.00 C ATOM 75 NE ARG A 5 -8.673 -2.816 5.535 1.00 0.00 N ATOM 76 CZ ARG A 5 -9.720 -2.448 6.289 1.00 0.00 C ATOM 77 NH1 ARG A 5 -10.870 -3.096 6.220 1.00 0.00 N ATOM 78 NH2 ARG A 5 -9.582 -1.463 7.161 1.00 0.00 N ATOM 0 H ARG A 5 -6.492 -3.463 0.478 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.143 -4.939 2.656 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.076 -4.722 1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.432 -5.863 3.086 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.540 -3.977 4.433 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.199 -2.841 3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.491 -3.634 3.772 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.852 -4.818 4.895 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.787 -2.346 5.720 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.971 -3.889 5.587 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.656 -2.803 6.800 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.684 -0.989 7.257 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.374 -1.178 7.738 1.00 0.00 H new ATOM 116 N VAL A 7 -2.732 -7.008 -0.999 1.00 0.00 N ATOM 117 CA VAL A 7 -2.007 -6.754 -2.224 1.00 0.00 C ATOM 118 C VAL A 7 -0.623 -7.361 -2.069 1.00 0.00 C ATOM 119 O VAL A 7 -0.141 -7.506 -0.934 1.00 0.00 O ATOM 120 CB VAL A 7 -1.916 -5.233 -2.613 1.00 0.00 C ATOM 121 CG1 VAL A 7 -3.298 -4.638 -2.846 1.00 0.00 C ATOM 122 CG2 VAL A 7 -1.165 -4.423 -1.573 1.00 0.00 C ATOM 0 HA VAL A 7 -2.555 -7.213 -3.047 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.354 -5.182 -3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.201 -3.586 -3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.793 -5.174 -3.656 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.891 -4.728 -1.936 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.127 -3.379 -1.883 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.677 -4.498 -0.614 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.151 -4.809 -1.474 1.00 0.00 H new ATOM 132 N SER A 8 -0.019 -7.745 -3.159 1.00 0.00 N ATOM 133 CA SER A 8 1.277 -8.390 -3.147 1.00 0.00 C ATOM 134 C SER A 8 2.361 -7.479 -2.514 1.00 0.00 C ATOM 135 O SER A 8 2.346 -6.258 -2.729 1.00 0.00 O ATOM 136 CB SER A 8 1.618 -8.789 -4.573 1.00 0.00 C ATOM 137 OG SER A 8 0.550 -9.570 -5.118 1.00 0.00 O ATOM 0 H SER A 8 -0.411 -7.621 -4.092 1.00 0.00 H new ATOM 0 HA SER A 8 1.244 -9.283 -2.523 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.780 -7.900 -5.182 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.546 -9.360 -4.590 1.00 0.00 H new ATOM 0 HG SER A 8 0.769 -9.826 -6.038 1.00 0.00 H new ATOM 143 N PRO A 9 3.284 -8.072 -1.696 1.00 0.00 N ATOM 144 CA PRO A 9 4.338 -7.345 -0.952 1.00 0.00 C ATOM 145 C PRO A 9 5.070 -6.282 -1.766 1.00 0.00 C ATOM 146 O PRO A 9 5.165 -5.127 -1.335 1.00 0.00 O ATOM 147 CB PRO A 9 5.305 -8.451 -0.557 1.00 0.00 C ATOM 148 CG PRO A 9 4.447 -9.644 -0.385 1.00 0.00 C ATOM 149 CD PRO A 9 3.358 -9.527 -1.418 1.00 0.00 C ATOM 0 HA PRO A 9 3.906 -6.787 -0.121 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.060 -8.612 -1.326 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.835 -8.206 0.364 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.021 -10.560 -0.525 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.028 -9.681 0.621 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.598 -10.094 -2.318 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.409 -9.911 -1.043 1.00 0.00 H new ATOM 157 N GLU A 10 5.545 -6.649 -2.949 1.00 0.00 N ATOM 158 CA GLU A 10 6.301 -5.725 -3.782 1.00 0.00 C ATOM 159 C GLU A 10 5.436 -4.542 -4.197 1.00 0.00 C ATOM 160 O GLU A 10 5.848 -3.392 -4.075 1.00 0.00 O ATOM 161 CB GLU A 10 6.903 -6.426 -5.001 1.00 0.00 C ATOM 162 CG GLU A 10 7.865 -7.565 -4.659 1.00 0.00 C ATOM 163 CD GLU A 10 9.009 -7.135 -3.769 1.00 0.00 C ATOM 164 OE1 GLU A 10 9.018 -7.492 -2.563 1.00 0.00 O ATOM 165 OE2 GLU A 10 9.927 -6.441 -4.247 1.00 0.00 O ATOM 0 H GLU A 10 5.420 -7.578 -3.352 1.00 0.00 H new ATOM 0 HA GLU A 10 7.132 -5.346 -3.187 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.094 -6.821 -5.615 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.431 -5.689 -5.606 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.311 -8.364 -4.166 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.269 -7.980 -5.583 1.00 0.00 H new ATOM 172 N GLU A 11 4.209 -4.826 -4.613 1.00 0.00 N ATOM 173 CA GLU A 11 3.275 -3.777 -5.006 1.00 0.00 C ATOM 174 C GLU A 11 2.919 -2.905 -3.813 1.00 0.00 C ATOM 175 O GLU A 11 2.798 -1.699 -3.943 1.00 0.00 O ATOM 176 CB GLU A 11 2.016 -4.356 -5.645 1.00 0.00 C ATOM 177 CG GLU A 11 2.271 -5.072 -6.957 1.00 0.00 C ATOM 178 CD GLU A 11 1.007 -5.592 -7.582 1.00 0.00 C ATOM 179 OE1 GLU A 11 0.717 -6.794 -7.443 1.00 0.00 O ATOM 180 OE2 GLU A 11 0.263 -4.798 -8.212 1.00 0.00 O ATOM 0 H GLU A 11 3.837 -5.773 -4.687 1.00 0.00 H new ATOM 0 HA GLU A 11 3.769 -3.158 -5.755 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.552 -5.052 -4.946 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.302 -3.550 -5.814 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.762 -4.389 -7.651 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.957 -5.902 -6.787 1.00 0.00 H new ATOM 187 N CYS A 12 2.787 -3.529 -2.652 1.00 0.00 N ATOM 188 CA CYS A 12 2.510 -2.826 -1.402 1.00 0.00 C ATOM 189 C CYS A 12 3.595 -1.772 -1.150 1.00 0.00 C ATOM 190 O CYS A 12 3.296 -0.604 -0.866 1.00 0.00 O ATOM 191 CB CYS A 12 2.454 -3.833 -0.239 1.00 0.00 C ATOM 192 SG CYS A 12 2.089 -3.111 1.393 1.00 0.00 S ATOM 0 H CYS A 12 2.869 -4.540 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 12 1.545 -2.324 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.696 -4.583 -0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.410 -4.353 -0.183 1.00 0.00 H new ATOM 0 HG CYS A 12 2.066 -4.053 2.289 1.00 0.00 H new ATOM 197 N ARG A 13 4.851 -2.187 -1.319 1.00 0.00 N ATOM 198 CA ARG A 13 6.013 -1.308 -1.173 1.00 0.00 C ATOM 199 C ARG A 13 5.929 -0.176 -2.172 1.00 0.00 C ATOM 200 O ARG A 13 6.136 0.990 -1.828 1.00 0.00 O ATOM 201 CB ARG A 13 7.291 -2.089 -1.440 1.00 0.00 C ATOM 202 CG ARG A 13 7.511 -3.245 -0.512 1.00 0.00 C ATOM 203 CD ARG A 13 8.688 -4.081 -0.953 1.00 0.00 C ATOM 204 NE ARG A 13 9.961 -3.367 -0.899 1.00 0.00 N ATOM 205 CZ ARG A 13 11.135 -3.928 -1.206 1.00 0.00 C ATOM 206 NH1 ARG A 13 11.179 -5.159 -1.703 1.00 0.00 N ATOM 207 NH2 ARG A 13 12.254 -3.249 -1.034 1.00 0.00 N ATOM 0 H ARG A 13 5.093 -3.148 -1.562 1.00 0.00 H new ATOM 0 HA ARG A 13 6.023 -0.912 -0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.269 -2.460 -2.465 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.141 -1.410 -1.364 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.682 -2.876 0.499 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.614 -3.864 -0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.751 -4.968 -0.322 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.517 -4.426 -1.973 1.00 0.00 H new ATOM 0 HE ARG A 13 9.954 -2.388 -0.612 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.315 -5.680 -1.852 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.077 -5.583 -1.936 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.222 -2.298 -0.667 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.150 -3.676 -1.268 1.00 0.00 H new ATOM 221 N LYS A 14 5.607 -0.532 -3.400 1.00 0.00 N ATOM 222 CA LYS A 14 5.496 0.418 -4.489 1.00 0.00 C ATOM 223 C LYS A 14 4.418 1.467 -4.213 1.00 0.00 C ATOM 224 O LYS A 14 4.657 2.667 -4.398 1.00 0.00 O ATOM 225 CB LYS A 14 5.276 -0.313 -5.822 1.00 0.00 C ATOM 226 CG LYS A 14 6.457 -1.204 -6.212 1.00 0.00 C ATOM 227 CD LYS A 14 6.229 -2.067 -7.471 1.00 0.00 C ATOM 228 CE LYS A 14 6.187 -1.275 -8.789 1.00 0.00 C ATOM 229 NZ LYS A 14 4.921 -0.547 -9.017 1.00 0.00 N ATOM 0 H LYS A 14 5.414 -1.496 -3.672 1.00 0.00 H new ATOM 0 HA LYS A 14 6.438 0.962 -4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.375 -0.922 -5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.105 0.421 -6.610 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.331 -0.574 -6.374 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.689 -1.862 -5.375 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.023 -2.811 -7.534 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.291 -2.610 -7.358 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.011 -0.561 -8.797 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.353 -1.962 -9.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.644 -0.636 -10.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.176 -0.949 -8.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.051 0.458 -8.782 1.00 0.00 H new ATOM 243 N TYR A 15 3.265 1.030 -3.725 1.00 0.00 N ATOM 244 CA TYR A 15 2.187 1.949 -3.370 1.00 0.00 C ATOM 245 C TYR A 15 2.604 2.872 -2.232 1.00 0.00 C ATOM 246 O TYR A 15 2.306 4.074 -2.254 1.00 0.00 O ATOM 247 CB TYR A 15 0.893 1.213 -2.997 1.00 0.00 C ATOM 248 CG TYR A 15 0.246 0.437 -4.128 1.00 0.00 C ATOM 249 CD1 TYR A 15 0.079 1.006 -5.383 1.00 0.00 C ATOM 250 CD2 TYR A 15 -0.233 -0.850 -3.927 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.536 0.317 -6.400 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.846 -1.548 -4.944 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.994 -0.958 -6.179 1.00 0.00 C ATOM 254 OH TYR A 15 -1.608 -1.642 -7.196 1.00 0.00 O ATOM 0 H TYR A 15 3.050 0.046 -3.565 1.00 0.00 H new ATOM 0 HA TYR A 15 1.986 2.547 -4.259 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.108 0.524 -2.180 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.175 1.941 -2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.439 2.008 -5.563 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.123 -1.312 -2.957 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.659 0.777 -7.370 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.208 -2.551 -4.774 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.873 -2.531 -6.879 1.00 0.00 H new ATOM 264 N LYS A 16 3.307 2.316 -1.255 1.00 0.00 N ATOM 265 CA LYS A 16 3.806 3.087 -0.121 1.00 0.00 C ATOM 266 C LYS A 16 4.791 4.146 -0.578 1.00 0.00 C ATOM 267 O LYS A 16 4.648 5.331 -0.250 1.00 0.00 O ATOM 268 CB LYS A 16 4.456 2.177 0.927 1.00 0.00 C ATOM 269 CG LYS A 16 3.480 1.251 1.643 1.00 0.00 C ATOM 270 CD LYS A 16 4.147 0.377 2.718 1.00 0.00 C ATOM 271 CE LYS A 16 4.513 1.137 4.013 1.00 0.00 C ATOM 272 NZ LYS A 16 5.575 2.171 3.853 1.00 0.00 N ATOM 0 H LYS A 16 3.547 1.325 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 16 2.951 3.582 0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.223 1.573 0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.960 2.797 1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.696 1.850 2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.997 0.606 0.909 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.477 -0.445 2.969 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.052 -0.065 2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.615 1.616 4.402 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.839 0.415 4.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.181 2.180 4.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.152 1.950 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.134 3.105 3.733 1.00 0.00 H new ATOM 286 N GLU A 17 5.745 3.728 -1.381 1.00 0.00 N ATOM 287 CA GLU A 17 6.769 4.613 -1.890 1.00 0.00 C ATOM 288 C GLU A 17 6.164 5.655 -2.843 1.00 0.00 C ATOM 289 O GLU A 17 6.681 6.761 -2.977 1.00 0.00 O ATOM 290 CB GLU A 17 7.871 3.791 -2.576 1.00 0.00 C ATOM 291 CG GLU A 17 9.052 4.602 -3.072 1.00 0.00 C ATOM 292 CD GLU A 17 10.165 3.743 -3.594 1.00 0.00 C ATOM 293 OE1 GLU A 17 10.209 3.477 -4.811 1.00 0.00 O ATOM 294 OE2 GLU A 17 11.024 3.318 -2.801 1.00 0.00 O ATOM 0 H GLU A 17 5.832 2.763 -1.700 1.00 0.00 H new ATOM 0 HA GLU A 17 7.216 5.158 -1.059 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.233 3.039 -1.875 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.435 3.257 -3.420 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.719 5.277 -3.861 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.428 5.223 -2.259 1.00 0.00 H new ATOM 301 N GLU A 18 5.059 5.305 -3.470 1.00 0.00 N ATOM 302 CA GLU A 18 4.398 6.200 -4.395 1.00 0.00 C ATOM 303 C GLU A 18 3.531 7.244 -3.680 1.00 0.00 C ATOM 304 O GLU A 18 3.766 8.445 -3.797 1.00 0.00 O ATOM 305 CB GLU A 18 3.525 5.409 -5.385 1.00 0.00 C ATOM 306 CG GLU A 18 2.901 6.256 -6.487 1.00 0.00 C ATOM 307 CD GLU A 18 3.930 6.816 -7.434 1.00 0.00 C ATOM 308 OE1 GLU A 18 4.046 6.315 -8.563 1.00 0.00 O ATOM 309 OE2 GLU A 18 4.667 7.741 -7.065 1.00 0.00 O ATOM 0 H GLU A 18 4.599 4.402 -3.354 1.00 0.00 H new ATOM 0 HA GLU A 18 5.186 6.727 -4.934 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.132 4.628 -5.843 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.729 4.911 -4.831 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.188 5.651 -7.047 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.340 7.076 -6.038 1.00 0.00 H new ATOM 316 N TYR A 19 2.551 6.790 -2.931 1.00 0.00 N ATOM 317 CA TYR A 19 1.525 7.691 -2.420 1.00 0.00 C ATOM 318 C TYR A 19 1.812 8.290 -1.047 1.00 0.00 C ATOM 319 O TYR A 19 1.172 9.275 -0.664 1.00 0.00 O ATOM 320 CB TYR A 19 0.165 7.006 -2.420 1.00 0.00 C ATOM 321 CG TYR A 19 -0.299 6.534 -3.778 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.303 5.184 -4.100 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.732 7.437 -4.737 1.00 0.00 C ATOM 324 CE1 TYR A 19 -0.727 4.749 -5.337 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.154 7.010 -5.974 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.150 5.664 -6.267 1.00 0.00 C ATOM 327 OH TYR A 19 -1.579 5.232 -7.496 1.00 0.00 O ATOM 0 H TYR A 19 2.437 5.813 -2.660 1.00 0.00 H new ATOM 0 HA TYR A 19 1.527 8.536 -3.108 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.203 6.151 -1.746 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.576 7.697 -2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.032 4.463 -3.369 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.738 8.493 -4.509 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.726 3.695 -5.572 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.487 7.726 -6.711 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.846 6.003 -8.039 1.00 0.00 H new ATOM 351 N CYS A 21 0.939 8.488 2.207 1.00 0.00 N ATOM 352 CA CYS A 21 -0.078 8.110 3.160 1.00 0.00 C ATOM 353 C CYS A 21 -0.979 7.043 2.577 1.00 0.00 C ATOM 354 O CYS A 21 -1.924 7.330 1.842 1.00 0.00 O ATOM 355 CB CYS A 21 -0.904 9.316 3.630 1.00 0.00 C ATOM 356 SG CYS A 21 -2.232 8.911 4.831 1.00 0.00 S ATOM 0 HA CYS A 21 0.430 7.705 4.035 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.232 10.045 4.083 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.353 9.794 2.759 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.864 9.998 5.162 1.00 0.00 H new ATOM 361 N VAL A 22 -0.630 5.815 2.831 1.00 0.00 N ATOM 362 CA VAL A 22 -1.413 4.678 2.440 1.00 0.00 C ATOM 363 C VAL A 22 -1.339 3.664 3.534 1.00 0.00 C ATOM 364 O VAL A 22 -0.317 3.555 4.212 1.00 0.00 O ATOM 365 CB VAL A 22 -0.969 4.026 1.086 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.261 4.932 -0.087 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.502 3.650 1.096 1.00 0.00 C ATOM 0 H VAL A 22 0.227 5.570 3.327 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.432 5.029 2.277 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.554 3.113 0.974 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.940 4.448 -1.009 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.332 5.131 -0.135 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.722 5.872 0.036 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.769 3.201 0.139 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.105 4.543 1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.689 2.935 1.897 1.00 0.00 H new ATOM 377 N ARG A 23 -2.396 2.967 3.739 1.00 0.00 N ATOM 378 CA ARG A 23 -2.441 1.966 4.745 1.00 0.00 C ATOM 379 C ARG A 23 -2.528 0.607 4.113 1.00 0.00 C ATOM 380 O ARG A 23 -3.591 0.143 3.726 1.00 0.00 O ATOM 381 CB ARG A 23 -3.569 2.226 5.739 1.00 0.00 C ATOM 382 CG ARG A 23 -3.299 3.427 6.636 1.00 0.00 C ATOM 383 CD ARG A 23 -4.454 3.699 7.567 1.00 0.00 C ATOM 384 NE ARG A 23 -5.627 4.180 6.853 1.00 0.00 N ATOM 385 CZ ARG A 23 -6.886 3.857 7.139 1.00 0.00 C ATOM 386 NH1 ARG A 23 -7.153 2.992 8.108 1.00 0.00 N ATOM 387 NH2 ARG A 23 -7.877 4.395 6.446 1.00 0.00 N ATOM 0 H ARG A 23 -3.262 3.074 3.211 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.517 2.002 5.322 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.498 2.388 5.193 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.713 1.341 6.358 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.395 3.250 7.219 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.113 4.307 6.020 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.707 2.787 8.107 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.154 4.437 8.311 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.472 4.816 6.071 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.391 2.570 8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.120 2.749 8.322 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.675 5.055 5.695 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.843 4.149 6.663 1.00 0.00 H new