USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 151:sc= -0.173 (180deg=-1.04) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0109 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0462 (180deg=-0.485) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.488 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -2.82! C(o=-2.8!,f=-3.3!) USER MOD Single : A 32 LYS NZ :NH3+ -159:sc= -0.0488 (180deg=-0.486) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.910 1.879 4.400 1.00 0.00 N ATOM 13 CA CYS A 2 -7.743 1.932 3.527 1.00 0.00 C ATOM 14 C CYS A 2 -6.532 1.311 4.209 1.00 0.00 C ATOM 15 O CYS A 2 -6.590 0.942 5.381 1.00 0.00 O ATOM 16 CB CYS A 2 -7.421 3.381 3.170 1.00 0.00 C ATOM 17 SG CYS A 2 -6.147 4.001 4.299 1.00 0.00 S ATOM 0 HA CYS A 2 -7.973 1.370 2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.073 3.446 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.319 3.995 3.243 1.00 0.00 H new ATOM 22 N ALA A 3 -5.433 1.209 3.465 1.00 0.00 N ATOM 23 CA ALA A 3 -4.203 0.642 4.005 1.00 0.00 C ATOM 24 C ALA A 3 -3.133 1.726 4.139 1.00 0.00 C ATOM 25 O ALA A 3 -2.851 2.455 3.187 1.00 0.00 O ATOM 26 CB ALA A 3 -3.703 -0.478 3.090 1.00 0.00 C ATOM 0 H ALA A 3 -5.370 1.510 2.492 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.408 0.231 4.994 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.784 -0.898 3.498 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.461 -1.259 3.023 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.508 -0.076 2.096 1.00 0.00 H new ATOM 32 N LYS A 4 -2.544 1.819 5.328 1.00 0.00 N ATOM 33 CA LYS A 4 -1.505 2.811 5.594 1.00 0.00 C ATOM 34 C LYS A 4 -0.127 2.239 5.272 1.00 0.00 C ATOM 35 O LYS A 4 0.016 1.038 5.065 1.00 0.00 O ATOM 36 CB LYS A 4 -1.550 3.237 7.060 1.00 0.00 C ATOM 37 CG LYS A 4 -2.915 3.866 7.366 1.00 0.00 C ATOM 38 CD LYS A 4 -3.010 4.222 8.854 1.00 0.00 C ATOM 39 CE LYS A 4 -2.316 5.562 9.128 1.00 0.00 C ATOM 40 NZ LYS A 4 -3.020 6.647 8.386 1.00 0.00 N ATOM 0 H LYS A 4 -2.768 1.220 6.123 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.687 3.678 4.959 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.381 2.375 7.706 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.753 3.951 7.267 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.055 4.761 6.760 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.712 3.172 7.099 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.056 4.279 9.155 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.548 3.437 9.453 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.322 5.775 10.197 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.272 5.513 8.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.914 7.545 8.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.608 6.742 7.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.030 6.412 8.304 1.00 0.00 H new ATOM 54 N GLU A 5 0.882 3.102 5.226 1.00 0.00 N ATOM 55 CA GLU A 5 2.235 2.651 4.916 1.00 0.00 C ATOM 56 C GLU A 5 2.591 1.411 5.732 1.00 0.00 C ATOM 57 O GLU A 5 2.425 1.385 6.950 1.00 0.00 O ATOM 58 CB GLU A 5 3.233 3.771 5.221 1.00 0.00 C ATOM 59 CG GLU A 5 4.646 3.332 4.825 1.00 0.00 C ATOM 60 CD GLU A 5 5.629 4.473 5.065 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.194 5.517 5.521 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.802 4.287 4.785 1.00 0.00 O ATOM 0 H GLU A 5 0.792 4.104 5.397 1.00 0.00 H new ATOM 0 HA GLU A 5 2.282 2.396 3.857 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.957 4.674 4.676 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.203 4.017 6.282 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.941 2.458 5.405 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.665 3.039 3.775 1.00 0.00 H new ATOM 69 N GLY A 6 3.081 0.383 5.042 1.00 0.00 N ATOM 70 CA GLY A 6 3.465 -0.861 5.699 1.00 0.00 C ATOM 71 C GLY A 6 2.249 -1.744 5.965 1.00 0.00 C ATOM 72 O GLY A 6 2.367 -2.805 6.578 1.00 0.00 O ATOM 0 H GLY A 6 3.221 0.388 4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.179 -1.399 5.075 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.968 -0.638 6.640 1.00 0.00 H new ATOM 76 N GLU A 7 1.081 -1.300 5.509 1.00 0.00 N ATOM 77 CA GLU A 7 -0.142 -2.068 5.717 1.00 0.00 C ATOM 78 C GLU A 7 -0.459 -2.888 4.472 1.00 0.00 C ATOM 79 O GLU A 7 -0.185 -2.461 3.351 1.00 0.00 O ATOM 80 CB GLU A 7 -1.309 -1.131 6.046 1.00 0.00 C ATOM 81 CG GLU A 7 -2.491 -1.948 6.572 1.00 0.00 C ATOM 82 CD GLU A 7 -3.577 -1.014 7.096 1.00 0.00 C ATOM 83 OE1 GLU A 7 -3.291 0.161 7.260 1.00 0.00 O ATOM 84 OE2 GLU A 7 -4.678 -1.484 7.319 1.00 0.00 O ATOM 0 H GLU A 7 0.956 -0.425 5.000 1.00 0.00 H new ATOM 0 HA GLU A 7 0.006 -2.745 6.558 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.001 -0.398 6.791 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.605 -0.576 5.156 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.892 -2.576 5.777 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.158 -2.615 7.367 1.00 0.00 H new ATOM 91 N VAL A 8 -1.017 -4.075 4.676 1.00 0.00 N ATOM 92 CA VAL A 8 -1.340 -4.955 3.558 1.00 0.00 C ATOM 93 C VAL A 8 -2.240 -4.241 2.552 1.00 0.00 C ATOM 94 O VAL A 8 -3.228 -3.614 2.932 1.00 0.00 O ATOM 95 CB VAL A 8 -2.049 -6.210 4.072 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.500 -7.066 2.887 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.086 -7.019 4.946 1.00 0.00 C ATOM 0 H VAL A 8 -1.254 -4.448 5.595 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.411 -5.235 3.062 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.919 -5.918 4.661 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.005 -7.959 3.255 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.186 -6.492 2.264 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.631 -7.357 2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.591 -7.913 5.312 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.216 -7.309 4.357 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.765 -6.411 5.792 1.00 0.00 H new ATOM 107 N CYS A 9 -1.892 -4.339 1.263 1.00 0.00 N ATOM 108 CA CYS A 9 -2.687 -3.695 0.219 1.00 0.00 C ATOM 109 C CYS A 9 -2.992 -4.682 -0.899 1.00 0.00 C ATOM 110 O CYS A 9 -2.980 -5.896 -0.689 1.00 0.00 O ATOM 111 CB CYS A 9 -1.946 -2.477 -0.349 1.00 0.00 C ATOM 112 SG CYS A 9 -0.456 -3.013 -1.232 1.00 0.00 S ATOM 0 H CYS A 9 -1.077 -4.851 0.925 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.625 -3.360 0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.600 -1.926 -1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.675 -1.797 0.459 1.00 0.00 H new ATOM 117 N SER A 10 -3.272 -4.154 -2.085 1.00 0.00 N ATOM 118 CA SER A 10 -3.586 -4.993 -3.236 1.00 0.00 C ATOM 119 C SER A 10 -4.871 -5.777 -3.002 1.00 0.00 C ATOM 120 O SER A 10 -5.924 -5.191 -2.740 1.00 0.00 O ATOM 121 CB SER A 10 -2.432 -5.959 -3.515 1.00 0.00 C ATOM 122 OG SER A 10 -2.595 -6.517 -4.812 1.00 0.00 O ATOM 0 H SER A 10 -3.288 -3.152 -2.275 1.00 0.00 H new ATOM 0 HA SER A 10 -3.729 -4.345 -4.100 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.479 -5.435 -3.448 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.414 -6.750 -2.765 1.00 0.00 H new ATOM 0 HG SER A 10 -1.858 -7.135 -4.997 1.00 0.00 H new ATOM 128 N TRP A 11 -4.784 -7.099 -3.109 1.00 0.00 N ATOM 129 CA TRP A 11 -5.953 -7.947 -2.925 1.00 0.00 C ATOM 130 C TRP A 11 -6.597 -7.680 -1.570 1.00 0.00 C ATOM 131 O TRP A 11 -7.815 -7.774 -1.425 1.00 0.00 O ATOM 132 CB TRP A 11 -5.550 -9.421 -3.000 1.00 0.00 C ATOM 133 CG TRP A 11 -4.794 -9.794 -1.763 1.00 0.00 C ATOM 134 CD1 TRP A 11 -3.454 -9.694 -1.601 1.00 0.00 C ATOM 135 CD2 TRP A 11 -5.318 -10.329 -0.516 1.00 0.00 C ATOM 136 NE1 TRP A 11 -3.124 -10.130 -0.329 1.00 0.00 N ATOM 137 CE2 TRP A 11 -4.240 -10.533 0.378 1.00 0.00 C ATOM 138 CE3 TRP A 11 -6.614 -10.650 -0.078 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.443 -11.042 1.662 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.822 -11.163 1.212 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.738 -11.358 2.081 1.00 0.00 C ATOM 0 H TRP A 11 -3.922 -7.602 -3.321 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.667 -7.719 -3.717 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.437 -10.047 -3.100 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.935 -9.597 -3.882 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.756 -9.333 -2.342 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.174 -10.151 0.041 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.456 -10.501 -0.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.605 -11.190 2.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.822 -11.409 1.537 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.904 -11.752 3.073 1.00 0.00 H new ATOM 152 N GLY A 12 -5.775 -7.348 -0.578 1.00 0.00 N ATOM 153 CA GLY A 12 -6.291 -7.074 0.754 1.00 0.00 C ATOM 154 C GLY A 12 -7.227 -5.871 0.743 1.00 0.00 C ATOM 155 O GLY A 12 -8.284 -5.894 1.374 1.00 0.00 O ATOM 0 H GLY A 12 -4.763 -7.264 -0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.823 -7.949 1.129 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.462 -6.888 1.437 1.00 0.00 H new ATOM 159 N LYS A 13 -6.833 -4.822 0.021 1.00 0.00 N ATOM 160 CA LYS A 13 -7.646 -3.607 -0.065 1.00 0.00 C ATOM 161 C LYS A 13 -6.948 -2.566 -0.940 1.00 0.00 C ATOM 162 O LYS A 13 -6.109 -2.907 -1.776 1.00 0.00 O ATOM 163 CB LYS A 13 -7.878 -3.008 1.334 1.00 0.00 C ATOM 164 CG LYS A 13 -9.313 -2.483 1.439 1.00 0.00 C ATOM 165 CD LYS A 13 -9.553 -1.925 2.843 1.00 0.00 C ATOM 166 CE LYS A 13 -11.000 -1.435 2.961 1.00 0.00 C ATOM 167 NZ LYS A 13 -11.236 -0.902 4.334 1.00 0.00 N ATOM 0 H LYS A 13 -5.963 -4.788 -0.510 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.606 -3.875 -0.506 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.700 -3.765 2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.170 -2.199 1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.482 -1.706 0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.021 -3.285 1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.357 -2.695 3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.863 -1.105 3.042 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.194 -0.659 2.220 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.690 -2.253 2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.218 -0.570 4.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.068 -1.654 5.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.587 -0.110 4.515 1.00 0.00 H new ATOM 181 N LYS A 14 -7.295 -1.295 -0.734 1.00 0.00 N ATOM 182 CA LYS A 14 -6.693 -0.206 -1.496 1.00 0.00 C ATOM 183 C LYS A 14 -5.866 0.677 -0.575 1.00 0.00 C ATOM 184 O LYS A 14 -6.303 1.042 0.516 1.00 0.00 O ATOM 185 CB LYS A 14 -7.784 0.626 -2.168 1.00 0.00 C ATOM 186 CG LYS A 14 -8.483 -0.219 -3.236 1.00 0.00 C ATOM 187 CD LYS A 14 -9.581 0.607 -3.909 1.00 0.00 C ATOM 188 CE LYS A 14 -10.232 -0.218 -5.019 1.00 0.00 C ATOM 189 NZ LYS A 14 -10.875 -1.427 -4.429 1.00 0.00 N ATOM 0 H LYS A 14 -7.988 -0.997 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.044 -0.628 -2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.507 0.965 -1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.350 1.518 -2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.760 -0.555 -3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.913 -1.113 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.330 0.903 -3.174 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.160 1.524 -4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.975 0.382 -5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.483 -0.513 -5.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.574 -1.810 -5.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.150 -2.147 -4.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.351 -1.169 -3.541 1.00 0.00 H new ATOM 203 N CYS A 15 -4.665 1.009 -1.022 1.00 0.00 N ATOM 204 CA CYS A 15 -3.770 1.838 -0.233 1.00 0.00 C ATOM 205 C CYS A 15 -4.291 3.270 -0.169 1.00 0.00 C ATOM 206 O CYS A 15 -4.657 3.854 -1.191 1.00 0.00 O ATOM 207 CB CYS A 15 -2.376 1.817 -0.857 1.00 0.00 C ATOM 208 SG CYS A 15 -1.158 2.371 0.359 1.00 0.00 S ATOM 0 H CYS A 15 -4.289 0.718 -1.924 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.720 1.443 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.134 0.810 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.349 2.464 -1.734 1.00 0.00 H new ATOM 213 N CYS A 16 -4.324 3.830 1.034 1.00 0.00 N ATOM 214 CA CYS A 16 -4.807 5.192 1.222 1.00 0.00 C ATOM 215 C CYS A 16 -4.302 6.108 0.111 1.00 0.00 C ATOM 216 O CYS A 16 -5.020 6.998 -0.347 1.00 0.00 O ATOM 217 CB CYS A 16 -4.348 5.713 2.583 1.00 0.00 C ATOM 218 SG CYS A 16 -5.785 5.885 3.669 1.00 0.00 S ATOM 0 H CYS A 16 -4.023 3.364 1.890 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.896 5.184 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.624 5.027 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.847 6.674 2.468 1.00 0.00 H new ATOM 223 N ASP A 17 -3.072 5.877 -0.323 1.00 0.00 N ATOM 224 CA ASP A 17 -2.486 6.684 -1.388 1.00 0.00 C ATOM 225 C ASP A 17 -1.708 5.803 -2.363 1.00 0.00 C ATOM 226 O ASP A 17 -0.506 5.599 -2.208 1.00 0.00 O ATOM 227 CB ASP A 17 -1.557 7.746 -0.792 1.00 0.00 C ATOM 228 CG ASP A 17 -2.378 8.856 -0.142 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.577 8.885 -0.360 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.793 9.661 0.563 1.00 0.00 O ATOM 0 H ASP A 17 -2.463 5.144 0.041 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.293 7.177 -1.931 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.898 7.290 -0.053 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.921 8.163 -1.573 1.00 0.00 H new ATOM 235 N LEU A 18 -2.404 5.290 -3.371 1.00 0.00 N ATOM 236 CA LEU A 18 -1.776 4.433 -4.373 1.00 0.00 C ATOM 237 C LEU A 18 -0.812 5.241 -5.243 1.00 0.00 C ATOM 238 O LEU A 18 0.103 4.686 -5.851 1.00 0.00 O ATOM 239 CB LEU A 18 -2.850 3.784 -5.255 1.00 0.00 C ATOM 240 CG LEU A 18 -3.618 2.718 -4.456 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.956 2.435 -5.145 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.811 1.412 -4.410 1.00 0.00 C ATOM 0 H LEU A 18 -3.401 5.451 -3.517 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.213 3.654 -3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.541 4.545 -5.619 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.386 3.329 -6.131 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.781 3.087 -3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.503 1.680 -4.581 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.544 3.352 -5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.775 2.072 -6.157 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.363 0.663 -3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.647 1.050 -5.425 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.849 1.595 -3.930 1.00 0.00 H new ATOM 254 N ASP A 19 -1.032 6.551 -5.303 1.00 0.00 N ATOM 255 CA ASP A 19 -0.185 7.423 -6.113 1.00 0.00 C ATOM 256 C ASP A 19 1.173 7.633 -5.448 1.00 0.00 C ATOM 257 O ASP A 19 2.198 7.721 -6.125 1.00 0.00 O ATOM 258 CB ASP A 19 -0.871 8.778 -6.311 1.00 0.00 C ATOM 259 CG ASP A 19 -2.077 8.621 -7.230 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.180 7.585 -7.868 1.00 0.00 O ATOM 261 OD2 ASP A 19 -2.879 9.538 -7.284 1.00 0.00 O ATOM 0 H ASP A 19 -1.783 7.030 -4.805 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.030 6.945 -7.080 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.187 9.179 -5.348 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.168 9.492 -6.739 1.00 0.00 H new ATOM 266 N ASN A 20 1.177 7.714 -4.122 1.00 0.00 N ATOM 267 CA ASN A 20 2.423 7.919 -3.389 1.00 0.00 C ATOM 268 C ASN A 20 2.973 6.592 -2.870 1.00 0.00 C ATOM 269 O ASN A 20 4.132 6.511 -2.466 1.00 0.00 O ATOM 270 CB ASN A 20 2.187 8.874 -2.216 1.00 0.00 C ATOM 271 CG ASN A 20 1.686 10.215 -2.721 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.264 10.793 -3.641 1.00 0.00 O ATOM 273 ND2 ASN A 20 0.626 10.742 -2.172 1.00 0.00 N ATOM 0 H ASN A 20 0.344 7.642 -3.538 1.00 0.00 H new ATOM 0 HA ASN A 20 3.154 8.354 -4.071 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.460 8.443 -1.527 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.113 9.011 -1.658 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.271 11.639 -2.505 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.152 10.257 -1.410 1.00 0.00 H new ATOM 280 N PHE A 21 2.136 5.555 -2.895 1.00 0.00 N ATOM 281 CA PHE A 21 2.550 4.231 -2.431 1.00 0.00 C ATOM 282 C PHE A 21 2.183 3.163 -3.453 1.00 0.00 C ATOM 283 O PHE A 21 1.313 3.371 -4.299 1.00 0.00 O ATOM 284 CB PHE A 21 1.897 3.902 -1.086 1.00 0.00 C ATOM 285 CG PHE A 21 2.379 4.878 -0.036 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.855 6.170 -0.007 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.330 4.487 0.919 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.276 7.080 0.969 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.755 5.398 1.895 1.00 0.00 C ATOM 290 CZ PHE A 21 3.227 6.694 1.920 1.00 0.00 C ATOM 0 H PHE A 21 1.174 5.605 -3.229 1.00 0.00 H new ATOM 0 HA PHE A 21 3.633 4.244 -2.306 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.812 3.954 -1.175 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.144 2.882 -0.790 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.121 6.469 -0.741 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.734 3.485 0.902 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.867 8.079 0.988 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.490 5.100 2.628 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.554 7.396 2.673 1.00 0.00 H new ATOM 300 N TYR A 22 2.860 2.024 -3.368 1.00 0.00 N ATOM 301 CA TYR A 22 2.615 0.923 -4.289 1.00 0.00 C ATOM 302 C TYR A 22 2.513 -0.396 -3.541 1.00 0.00 C ATOM 303 O TYR A 22 2.870 -0.486 -2.369 1.00 0.00 O ATOM 304 CB TYR A 22 3.748 0.815 -5.307 1.00 0.00 C ATOM 305 CG TYR A 22 5.037 0.491 -4.617 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.350 -0.830 -4.282 1.00 0.00 C ATOM 307 CD2 TYR A 22 5.955 1.508 -4.371 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.573 -1.123 -3.702 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.176 1.214 -3.778 1.00 0.00 C ATOM 310 CZ TYR A 22 7.493 -0.104 -3.443 1.00 0.00 C ATOM 311 OH TYR A 22 8.713 -0.399 -2.867 1.00 0.00 O ATOM 0 H TYR A 22 3.582 1.840 -2.671 1.00 0.00 H new ATOM 0 HA TYR A 22 1.674 1.127 -4.800 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.515 0.042 -6.040 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.846 1.753 -5.853 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.640 -1.620 -4.475 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.718 2.526 -4.641 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.817 -2.144 -3.449 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.882 2.006 -3.576 1.00 0.00 H new ATOM 0 HH TYR A 22 9.231 0.426 -2.758 1.00 0.00 H new ATOM 321 N CYS A 23 2.034 -1.415 -4.239 1.00 0.00 N ATOM 322 CA CYS A 23 1.892 -2.737 -3.657 1.00 0.00 C ATOM 323 C CYS A 23 3.030 -3.654 -4.125 1.00 0.00 C ATOM 324 O CYS A 23 3.049 -4.072 -5.281 1.00 0.00 O ATOM 325 CB CYS A 23 0.549 -3.341 -4.065 1.00 0.00 C ATOM 326 SG CYS A 23 -0.782 -2.505 -3.165 1.00 0.00 S ATOM 0 H CYS A 23 1.737 -1.349 -5.212 1.00 0.00 H new ATOM 0 HA CYS A 23 1.936 -2.646 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.400 -3.233 -5.139 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.536 -4.409 -3.847 1.00 0.00 H new ATOM 331 N PRO A 24 3.968 -3.985 -3.267 1.00 0.00 N ATOM 332 CA PRO A 24 5.114 -4.881 -3.626 1.00 0.00 C ATOM 333 C PRO A 24 4.662 -6.168 -4.304 1.00 0.00 C ATOM 334 O PRO A 24 3.606 -6.717 -3.988 1.00 0.00 O ATOM 335 CB PRO A 24 5.743 -5.199 -2.270 1.00 0.00 C ATOM 336 CG PRO A 24 5.439 -4.020 -1.430 1.00 0.00 C ATOM 337 CD PRO A 24 4.069 -3.538 -1.868 1.00 0.00 C ATOM 0 HA PRO A 24 5.791 -4.407 -4.336 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.323 -6.109 -1.842 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.818 -5.355 -2.359 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.440 -4.283 -0.372 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.189 -3.240 -1.565 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.279 -3.968 -1.253 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.982 -2.454 -1.787 1.00 0.00 H new ATOM 345 N MET A 25 5.476 -6.639 -5.240 1.00 0.00 N ATOM 346 CA MET A 25 5.162 -7.865 -5.971 1.00 0.00 C ATOM 347 C MET A 25 5.361 -9.087 -5.077 1.00 0.00 C ATOM 348 O MET A 25 6.296 -9.863 -5.273 1.00 0.00 O ATOM 349 CB MET A 25 6.067 -7.986 -7.197 1.00 0.00 C ATOM 350 CG MET A 25 5.952 -6.721 -8.049 1.00 0.00 C ATOM 351 SD MET A 25 4.255 -6.548 -8.653 1.00 0.00 S ATOM 352 CE MET A 25 4.481 -4.966 -9.503 1.00 0.00 C ATOM 0 H MET A 25 6.354 -6.196 -5.511 1.00 0.00 H new ATOM 0 HA MET A 25 4.120 -7.820 -6.286 1.00 0.00 H new ATOM 0 HB2 MET A 25 7.101 -8.133 -6.885 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.784 -8.859 -7.785 1.00 0.00 H new ATOM 0 HG2 MET A 25 6.230 -5.847 -7.460 1.00 0.00 H new ATOM 0 HG3 MET A 25 6.644 -6.772 -8.889 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.540 -4.661 -9.960 1.00 0.00 H new ATOM 0 HE2 MET A 25 4.799 -4.210 -8.785 1.00 0.00 H new ATOM 0 HE3 MET A 25 5.241 -5.074 -10.277 1.00 0.00 H new ATOM 362 N GLU A 26 4.477 -9.252 -4.099 1.00 0.00 N ATOM 363 CA GLU A 26 4.560 -10.379 -3.187 1.00 0.00 C ATOM 364 C GLU A 26 3.162 -10.891 -2.861 1.00 0.00 C ATOM 365 O GLU A 26 2.164 -10.261 -3.202 1.00 0.00 O ATOM 366 CB GLU A 26 5.273 -9.969 -1.895 1.00 0.00 C ATOM 367 CG GLU A 26 6.712 -9.556 -2.214 1.00 0.00 C ATOM 368 CD GLU A 26 7.444 -9.183 -0.929 1.00 0.00 C ATOM 369 OE1 GLU A 26 6.820 -9.227 0.119 1.00 0.00 O ATOM 370 OE2 GLU A 26 8.618 -8.860 -1.013 1.00 0.00 O ATOM 0 H GLU A 26 3.697 -8.619 -3.920 1.00 0.00 H new ATOM 0 HA GLU A 26 5.131 -11.173 -3.669 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.743 -9.143 -1.421 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.270 -10.798 -1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.231 -10.373 -2.714 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.713 -8.710 -2.901 1.00 0.00 H new ATOM 377 N PHE A 27 3.107 -12.033 -2.199 1.00 0.00 N ATOM 378 CA PHE A 27 1.830 -12.628 -1.818 1.00 0.00 C ATOM 379 C PHE A 27 1.146 -11.781 -0.745 1.00 0.00 C ATOM 380 O PHE A 27 -0.051 -11.926 -0.495 1.00 0.00 O ATOM 381 CB PHE A 27 2.048 -14.064 -1.320 1.00 0.00 C ATOM 382 CG PHE A 27 3.442 -14.205 -0.750 1.00 0.00 C ATOM 383 CD1 PHE A 27 3.646 -14.158 0.634 1.00 0.00 C ATOM 384 CD2 PHE A 27 4.534 -14.376 -1.611 1.00 0.00 C ATOM 385 CE1 PHE A 27 4.942 -14.283 1.156 1.00 0.00 C ATOM 386 CE2 PHE A 27 5.826 -14.502 -1.089 1.00 0.00 C ATOM 387 CZ PHE A 27 6.031 -14.455 0.294 1.00 0.00 C ATOM 0 H PHE A 27 3.927 -12.569 -1.913 1.00 0.00 H new ATOM 0 HA PHE A 27 1.179 -12.658 -2.692 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.308 -14.311 -0.559 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.908 -14.768 -2.140 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.806 -14.026 1.300 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.378 -14.411 -2.679 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.100 -14.246 2.224 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.666 -14.636 -1.755 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.029 -14.551 0.696 1.00 0.00 H new ATOM 397 N ILE A 28 1.912 -10.887 -0.127 1.00 0.00 N ATOM 398 CA ILE A 28 1.379 -10.002 0.901 1.00 0.00 C ATOM 399 C ILE A 28 1.972 -8.599 0.757 1.00 0.00 C ATOM 400 O ILE A 28 2.780 -8.165 1.575 1.00 0.00 O ATOM 401 CB ILE A 28 1.687 -10.572 2.285 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.162 -10.984 2.360 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.803 -11.793 2.538 1.00 0.00 C ATOM 404 CD1 ILE A 28 3.520 -11.382 3.794 1.00 0.00 C ATOM 0 H ILE A 28 2.905 -10.757 -0.321 1.00 0.00 H new ATOM 0 HA ILE A 28 0.298 -9.930 0.781 1.00 0.00 H new ATOM 0 HB ILE A 28 1.488 -9.812 3.041 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.350 -11.818 1.684 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.796 -10.160 2.033 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.021 -12.202 3.525 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.246 -11.499 2.490 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.003 -12.550 1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.569 -11.673 3.840 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.349 -10.536 4.460 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.897 -12.220 4.105 1.00 0.00 H new ATOM 416 N PRO A 29 1.592 -7.893 -0.271 1.00 0.00 N ATOM 417 CA PRO A 29 2.107 -6.518 -0.542 1.00 0.00 C ATOM 418 C PRO A 29 1.776 -5.553 0.578 1.00 0.00 C ATOM 419 O PRO A 29 0.676 -5.593 1.117 1.00 0.00 O ATOM 420 CB PRO A 29 1.373 -6.094 -1.812 1.00 0.00 C ATOM 421 CG PRO A 29 0.894 -7.356 -2.438 1.00 0.00 C ATOM 422 CD PRO A 29 0.618 -8.311 -1.285 1.00 0.00 C ATOM 0 HA PRO A 29 3.193 -6.511 -0.635 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.540 -5.431 -1.580 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.036 -5.550 -2.485 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.007 -7.183 -3.027 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.644 -7.766 -3.115 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.406 -8.221 -0.923 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.762 -9.351 -1.579 1.00 0.00 H new ATOM 430 N HIS A 30 2.711 -4.665 0.890 1.00 0.00 N ATOM 431 CA HIS A 30 2.474 -3.667 1.926 1.00 0.00 C ATOM 432 C HIS A 30 2.697 -2.270 1.363 1.00 0.00 C ATOM 433 O HIS A 30 3.678 -2.022 0.660 1.00 0.00 O ATOM 434 CB HIS A 30 3.401 -3.898 3.122 1.00 0.00 C ATOM 435 CG HIS A 30 3.105 -5.242 3.728 1.00 0.00 C ATOM 436 ND1 HIS A 30 3.730 -6.402 3.300 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.248 -5.623 4.728 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.244 -7.417 4.035 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.336 -6.998 4.922 1.00 0.00 N ATOM 0 H HIS A 30 3.629 -4.614 0.448 1.00 0.00 H new ATOM 0 HA HIS A 30 1.442 -3.760 2.264 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.442 -3.851 2.804 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.259 -3.112 3.864 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.603 -4.957 5.281 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.550 -8.447 3.923 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.819 -7.564 5.595 1.00 0.00 H new ATOM 447 N CYS A 31 1.780 -1.359 1.673 1.00 0.00 N ATOM 448 CA CYS A 31 1.894 0.006 1.184 1.00 0.00 C ATOM 449 C CYS A 31 3.325 0.493 1.342 1.00 0.00 C ATOM 450 O CYS A 31 3.847 0.556 2.454 1.00 0.00 O ATOM 451 CB CYS A 31 0.952 0.915 1.974 1.00 0.00 C ATOM 452 SG CYS A 31 -0.747 0.689 1.401 1.00 0.00 S ATOM 0 H CYS A 31 0.961 -1.540 2.253 1.00 0.00 H new ATOM 0 HA CYS A 31 1.622 0.032 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.020 0.686 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.250 1.956 1.852 1.00 0.00 H new ATOM 457 N LYS A 32 3.957 0.827 0.223 1.00 0.00 N ATOM 458 CA LYS A 32 5.337 1.295 0.253 1.00 0.00 C ATOM 459 C LYS A 32 5.522 2.495 -0.665 1.00 0.00 C ATOM 460 O LYS A 32 5.085 2.483 -1.813 1.00 0.00 O ATOM 461 CB LYS A 32 6.272 0.169 -0.189 1.00 0.00 C ATOM 462 CG LYS A 32 7.733 0.549 0.086 1.00 0.00 C ATOM 463 CD LYS A 32 8.087 0.230 1.545 1.00 0.00 C ATOM 464 CE LYS A 32 9.563 0.540 1.799 1.00 0.00 C ATOM 465 NZ LYS A 32 10.414 -0.392 1.007 1.00 0.00 N ATOM 0 H LYS A 32 3.541 0.783 -0.707 1.00 0.00 H new ATOM 0 HA LYS A 32 5.576 1.596 1.273 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.022 -0.749 0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.135 -0.030 -1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.394 0.001 -0.586 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.886 1.610 -0.111 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.462 0.817 2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.885 -0.820 1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.781 1.571 1.522 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.788 0.441 2.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.365 -0.435 1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.989 -1.341 1.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.483 -0.051 0.027 1.00 0.00 H new ATOM 479 N LYS A 33 6.172 3.529 -0.144 1.00 0.00 N ATOM 480 CA LYS A 33 6.410 4.738 -0.916 1.00 0.00 C ATOM 481 C LYS A 33 7.337 4.451 -2.091 1.00 0.00 C ATOM 482 O LYS A 33 8.266 3.656 -1.977 1.00 0.00 O ATOM 483 CB LYS A 33 7.007 5.821 -0.017 1.00 0.00 C ATOM 484 CG LYS A 33 6.915 7.183 -0.718 1.00 0.00 C ATOM 485 CD LYS A 33 7.300 8.299 0.260 1.00 0.00 C ATOM 486 CE LYS A 33 6.085 8.693 1.113 1.00 0.00 C ATOM 487 NZ LYS A 33 6.457 9.829 2.002 1.00 0.00 N ATOM 0 H LYS A 33 6.542 3.553 0.806 1.00 0.00 H new ATOM 0 HA LYS A 33 5.459 5.093 -1.312 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.474 5.853 0.933 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.047 5.587 0.209 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.577 7.202 -1.584 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.902 7.344 -1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.114 7.965 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.665 9.166 -0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.251 8.977 0.471 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.753 7.843 1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.637 10.099 2.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.240 9.542 2.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.754 10.640 1.423 1.00 0.00 H new