USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 1 GLY N :NH3+ 157:sc= -0.461 (180deg=-1.21) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 95:sc= 1.28 USER MOD Single : A 16 SER OG : rot -53:sc= -1.24 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.219 7.419 0.480 1.00 0.00 N ATOM 2 CA GLY A 1 6.401 8.522 0.002 1.00 0.00 C ATOM 3 C GLY A 1 5.889 8.302 -1.409 1.00 0.00 C ATOM 4 O GLY A 1 5.472 9.243 -2.080 1.00 0.00 O ATOM 0 H1 GLY A 1 7.845 7.755 1.240 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.604 6.664 0.846 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.794 7.048 -0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.554 8.659 0.674 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.985 9.442 0.033 1.00 0.00 H new ATOM 8 N ILE A 2 5.910 7.052 -1.857 1.00 0.00 N ATOM 9 CA ILE A 2 5.442 6.705 -3.190 1.00 0.00 C ATOM 10 C ILE A 2 4.301 5.702 -3.090 1.00 0.00 C ATOM 11 O ILE A 2 4.433 4.672 -2.429 1.00 0.00 O ATOM 12 CB ILE A 2 6.582 6.102 -4.049 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.743 7.098 -4.188 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.069 5.688 -5.423 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.364 8.390 -4.884 1.00 0.00 C ATOM 0 H ILE A 2 6.248 6.259 -1.312 1.00 0.00 H new ATOM 0 HA ILE A 2 5.094 7.618 -3.673 1.00 0.00 H new ATOM 0 HB ILE A 2 6.950 5.211 -3.540 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.129 7.331 -3.196 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.552 6.622 -4.742 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.889 5.268 -6.006 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.285 4.940 -5.308 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.666 6.560 -5.939 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.236 9.041 -4.944 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.006 8.170 -5.890 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.577 8.890 -4.320 1.00 0.00 H new ATOM 27 N PRO A 3 3.157 5.988 -3.729 1.00 0.00 N ATOM 28 CA PRO A 3 1.995 5.100 -3.691 1.00 0.00 C ATOM 29 C PRO A 3 2.256 3.771 -4.395 1.00 0.00 C ATOM 30 O PRO A 3 2.648 3.736 -5.561 1.00 0.00 O ATOM 31 CB PRO A 3 0.907 5.891 -4.426 1.00 0.00 C ATOM 32 CG PRO A 3 1.644 6.873 -5.272 1.00 0.00 C ATOM 33 CD PRO A 3 2.905 7.203 -4.523 1.00 0.00 C ATOM 0 HA PRO A 3 1.725 4.833 -2.669 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.286 5.234 -5.035 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.244 6.396 -3.723 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.871 6.451 -6.251 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.046 7.768 -5.442 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.731 7.418 -5.201 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.777 8.079 -3.887 1.00 0.00 H new ATOM 41 N CYS A 4 2.030 2.678 -3.677 1.00 0.00 N ATOM 42 CA CYS A 4 2.234 1.343 -4.225 1.00 0.00 C ATOM 43 C CYS A 4 0.989 0.874 -4.977 1.00 0.00 C ATOM 44 O CYS A 4 0.959 -0.222 -5.528 1.00 0.00 O ATOM 45 CB CYS A 4 2.589 0.360 -3.105 1.00 0.00 C ATOM 46 SG CYS A 4 3.991 0.902 -2.069 1.00 0.00 S ATOM 0 H CYS A 4 1.704 2.690 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 4 3.064 1.380 -4.931 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.715 0.215 -2.470 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.827 -0.608 -3.545 1.00 0.00 H new ATOM 51 N GLY A 5 -0.035 1.722 -4.995 1.00 0.00 N ATOM 52 CA GLY A 5 -1.272 1.399 -5.685 1.00 0.00 C ATOM 53 C GLY A 5 -2.215 0.544 -4.862 1.00 0.00 C ATOM 54 O GLY A 5 -3.415 0.810 -4.804 1.00 0.00 O ATOM 0 H GLY A 5 -0.030 2.635 -4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.778 2.324 -5.960 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.036 0.877 -6.613 1.00 0.00 H new ATOM 58 N GLU A 6 -1.671 -0.484 -4.232 1.00 0.00 N ATOM 59 CA GLU A 6 -2.464 -1.392 -3.413 1.00 0.00 C ATOM 60 C GLU A 6 -3.088 -0.661 -2.228 1.00 0.00 C ATOM 61 O GLU A 6 -2.467 0.221 -1.632 1.00 0.00 O ATOM 62 CB GLU A 6 -1.597 -2.545 -2.916 1.00 0.00 C ATOM 63 CG GLU A 6 -1.103 -3.463 -4.020 1.00 0.00 C ATOM 64 CD GLU A 6 -0.241 -4.588 -3.487 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.891 -4.313 -3.034 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.700 -5.742 -3.489 1.00 0.00 O ATOM 0 H GLU A 6 -0.678 -0.713 -4.271 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.269 -1.789 -4.032 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.737 -2.137 -2.384 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.168 -3.132 -2.197 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.958 -3.883 -4.550 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.532 -2.882 -4.744 1.00 0.00 H new ATOM 73 N SER A 7 -4.314 -1.029 -1.888 1.00 0.00 N ATOM 74 CA SER A 7 -5.012 -0.410 -0.771 1.00 0.00 C ATOM 75 C SER A 7 -5.600 -1.478 0.140 1.00 0.00 C ATOM 76 O SER A 7 -6.160 -2.478 -0.332 1.00 0.00 O ATOM 77 CB SER A 7 -6.126 0.503 -1.271 1.00 0.00 C ATOM 78 OG SER A 7 -5.776 1.117 -2.501 1.00 0.00 O ATOM 0 H SER A 7 -4.846 -1.753 -2.370 1.00 0.00 H new ATOM 0 HA SER A 7 -4.292 0.186 -0.210 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.042 -0.074 -1.398 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.333 1.270 -0.525 1.00 0.00 H new ATOM 0 HG SER A 7 -6.509 1.695 -2.798 1.00 0.00 H new ATOM 84 N CYS A 8 -5.479 -1.252 1.442 1.00 0.00 N ATOM 85 CA CYS A 8 -5.989 -2.184 2.450 1.00 0.00 C ATOM 86 C CYS A 8 -7.506 -2.264 2.419 1.00 0.00 C ATOM 87 O CYS A 8 -8.104 -3.188 2.965 1.00 0.00 O ATOM 88 CB CYS A 8 -5.507 -1.789 3.850 1.00 0.00 C ATOM 89 SG CYS A 8 -3.721 -2.044 4.127 1.00 0.00 S ATOM 0 H CYS A 8 -5.028 -0.424 1.831 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.595 -3.172 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.743 -0.739 4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.064 -2.365 4.589 1.00 0.00 H new ATOM 94 N VAL A 9 -8.111 -1.296 1.762 1.00 0.00 N ATOM 95 CA VAL A 9 -9.559 -1.241 1.626 1.00 0.00 C ATOM 96 C VAL A 9 -10.040 -2.374 0.727 1.00 0.00 C ATOM 97 O VAL A 9 -11.117 -2.933 0.928 1.00 0.00 O ATOM 98 CB VAL A 9 -10.021 0.108 1.030 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.539 0.199 0.992 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.437 1.267 1.818 1.00 0.00 C ATOM 0 H VAL A 9 -7.619 -0.527 1.308 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.989 -1.345 2.622 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.655 0.166 0.005 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.835 1.158 0.568 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.937 -0.608 0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.934 0.112 2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.773 2.208 1.384 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.769 1.206 2.854 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.349 1.219 1.782 1.00 0.00 H new ATOM 110 N TRP A 10 -9.226 -2.699 -0.268 1.00 0.00 N ATOM 111 CA TRP A 10 -9.559 -3.756 -1.205 1.00 0.00 C ATOM 112 C TRP A 10 -8.971 -5.090 -0.763 1.00 0.00 C ATOM 113 O TRP A 10 -9.699 -6.064 -0.588 1.00 0.00 O ATOM 114 CB TRP A 10 -9.053 -3.409 -2.611 1.00 0.00 C ATOM 115 CG TRP A 10 -9.685 -2.182 -3.204 1.00 0.00 C ATOM 116 CD1 TRP A 10 -9.618 -0.903 -2.725 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.486 -2.123 -4.389 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.325 -0.057 -3.543 1.00 0.00 N ATOM 119 CE2 TRP A 10 -10.868 -0.780 -4.570 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.917 -3.076 -5.319 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -11.658 -0.368 -5.640 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -11.702 -2.666 -6.379 1.00 0.00 C ATOM 123 CH2 TRP A 10 -12.066 -1.322 -6.532 1.00 0.00 C ATOM 0 H TRP A 10 -8.330 -2.244 -0.445 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.645 -3.847 -1.227 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.973 -3.266 -2.572 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.239 -4.256 -3.272 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.087 -0.602 -1.834 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.429 0.949 -3.407 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.641 -4.114 -5.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.939 0.668 -5.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.041 -3.394 -7.102 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.681 -1.033 -7.371 1.00 0.00 H new ATOM 134 N ILE A 11 -7.649 -5.125 -0.588 1.00 0.00 N ATOM 135 CA ILE A 11 -6.943 -6.344 -0.179 1.00 0.00 C ATOM 136 C ILE A 11 -5.576 -5.992 0.396 1.00 0.00 C ATOM 137 O ILE A 11 -5.055 -4.913 0.125 1.00 0.00 O ATOM 138 CB ILE A 11 -6.715 -7.323 -1.364 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.299 -6.554 -2.625 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.946 -8.183 -1.625 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.961 -7.447 -3.801 1.00 0.00 C ATOM 0 H ILE A 11 -7.040 -4.318 -0.724 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.574 -6.829 0.566 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.903 -7.997 -1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.107 -5.881 -2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.434 -5.933 -2.392 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.750 -8.855 -2.460 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.176 -8.768 -0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.793 -7.541 -1.867 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.676 -6.832 -4.655 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.132 -8.103 -3.534 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.831 -8.050 -4.062 1.00 0.00 H new ATOM 153 N PRO A 12 -4.961 -6.899 1.177 1.00 0.00 N ATOM 154 CA PRO A 12 -3.639 -6.653 1.740 1.00 0.00 C ATOM 155 C PRO A 12 -2.610 -6.509 0.629 1.00 0.00 C ATOM 156 O PRO A 12 -2.642 -7.241 -0.362 1.00 0.00 O ATOM 157 CB PRO A 12 -3.336 -7.884 2.589 1.00 0.00 C ATOM 158 CG PRO A 12 -4.631 -8.620 2.718 1.00 0.00 C ATOM 159 CD PRO A 12 -5.479 -8.224 1.538 1.00 0.00 C ATOM 0 HA PRO A 12 -3.606 -5.734 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.577 -8.508 2.116 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.950 -7.599 3.567 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.464 -9.697 2.729 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.128 -8.365 3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.379 -8.932 0.716 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.537 -8.185 1.798 1.00 0.00 H new ATOM 167 N CYS A 13 -1.729 -5.548 0.785 1.00 0.00 N ATOM 168 CA CYS A 13 -0.714 -5.269 -0.218 1.00 0.00 C ATOM 169 C CYS A 13 0.413 -6.292 -0.201 1.00 0.00 C ATOM 170 O CYS A 13 1.105 -6.453 0.806 1.00 0.00 O ATOM 171 CB CYS A 13 -0.123 -3.884 0.018 1.00 0.00 C ATOM 172 SG CYS A 13 -1.347 -2.615 0.477 1.00 0.00 S ATOM 0 H CYS A 13 -1.691 -4.939 1.602 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.203 -5.320 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.627 -3.951 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.394 -3.563 -0.887 1.00 0.00 H new ATOM 177 N ILE A 14 0.644 -6.939 -1.334 1.00 0.00 N ATOM 178 CA ILE A 14 1.738 -7.890 -1.441 1.00 0.00 C ATOM 179 C ILE A 14 3.048 -7.134 -1.298 1.00 0.00 C ATOM 180 O ILE A 14 4.008 -7.602 -0.678 1.00 0.00 O ATOM 181 CB ILE A 14 1.735 -8.656 -2.779 1.00 0.00 C ATOM 182 CG1 ILE A 14 1.539 -7.704 -3.964 1.00 0.00 C ATOM 183 CG2 ILE A 14 0.665 -9.737 -2.769 1.00 0.00 C ATOM 184 CD1 ILE A 14 1.625 -8.382 -5.316 1.00 0.00 C ATOM 0 H ILE A 14 0.093 -6.824 -2.185 1.00 0.00 H new ATOM 0 HA ILE A 14 1.616 -8.630 -0.650 1.00 0.00 H new ATOM 0 HB ILE A 14 2.708 -9.134 -2.898 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.566 -7.220 -3.872 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.292 -6.918 -3.914 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.676 -10.269 -3.721 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.864 -10.439 -1.959 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.313 -9.279 -2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.476 -7.643 -6.104 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.607 -8.842 -5.431 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.854 -9.149 -5.388 1.00 0.00 H new ATOM 196 N SER A 15 3.048 -5.939 -1.869 1.00 0.00 N ATOM 197 CA SER A 15 4.190 -5.043 -1.838 1.00 0.00 C ATOM 198 C SER A 15 4.579 -4.666 -0.407 1.00 0.00 C ATOM 199 O SER A 15 5.655 -4.110 -0.175 1.00 0.00 O ATOM 200 CB SER A 15 3.884 -3.784 -2.639 1.00 0.00 C ATOM 201 OG SER A 15 3.376 -4.109 -3.920 1.00 0.00 O ATOM 0 H SER A 15 2.245 -5.561 -2.372 1.00 0.00 H new ATOM 0 HA SER A 15 5.034 -5.568 -2.285 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.159 -3.173 -2.101 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.789 -3.186 -2.744 1.00 0.00 H new ATOM 0 HG SER A 15 2.396 -4.105 -3.894 1.00 0.00 H new ATOM 207 N SER A 16 3.726 -4.978 0.561 1.00 0.00 N ATOM 208 CA SER A 16 4.039 -4.682 1.948 1.00 0.00 C ATOM 209 C SER A 16 5.290 -5.448 2.354 1.00 0.00 C ATOM 210 O SER A 16 6.123 -4.953 3.118 1.00 0.00 O ATOM 211 CB SER A 16 2.867 -5.032 2.866 1.00 0.00 C ATOM 212 OG SER A 16 1.776 -4.158 2.636 1.00 0.00 O ATOM 0 H SER A 16 2.824 -5.430 0.412 1.00 0.00 H new ATOM 0 HA SER A 16 4.222 -3.612 2.049 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.557 -6.063 2.693 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.181 -4.964 3.908 1.00 0.00 H new ATOM 0 HG SER A 16 2.081 -3.229 2.704 1.00 0.00 H new ATOM 218 N ALA A 17 5.433 -6.646 1.792 1.00 0.00 N ATOM 219 CA ALA A 17 6.589 -7.487 2.054 1.00 0.00 C ATOM 220 C ALA A 17 7.871 -6.810 1.592 1.00 0.00 C ATOM 221 O ALA A 17 8.954 -7.108 2.091 1.00 0.00 O ATOM 222 CB ALA A 17 6.425 -8.839 1.375 1.00 0.00 C ATOM 0 H ALA A 17 4.755 -7.055 1.148 1.00 0.00 H new ATOM 0 HA ALA A 17 6.659 -7.643 3.130 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.299 -9.458 1.580 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.532 -9.333 1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.326 -8.696 0.299 1.00 0.00 H new ATOM 228 N ILE A 18 7.747 -5.894 0.640 1.00 0.00 N ATOM 229 CA ILE A 18 8.909 -5.187 0.133 1.00 0.00 C ATOM 230 C ILE A 18 8.958 -3.732 0.606 1.00 0.00 C ATOM 231 O ILE A 18 9.592 -2.887 -0.032 1.00 0.00 O ATOM 232 CB ILE A 18 9.017 -5.252 -1.412 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.724 -4.784 -2.085 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.366 -6.667 -1.853 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.789 -4.775 -3.599 1.00 0.00 C ATOM 0 H ILE A 18 6.862 -5.627 0.209 1.00 0.00 H new ATOM 0 HA ILE A 18 9.771 -5.707 0.551 1.00 0.00 H new ATOM 0 HB ILE A 18 9.813 -4.576 -1.723 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.907 -5.433 -1.770 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.487 -3.779 -1.735 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.439 -6.702 -2.940 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.320 -6.960 -1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.588 -7.354 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.836 -4.432 -4.002 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.584 -4.104 -3.925 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.994 -5.783 -3.960 1.00 0.00 H new ATOM 247 N GLY A 19 8.336 -3.443 1.755 1.00 0.00 N ATOM 248 CA GLY A 19 8.405 -2.092 2.295 1.00 0.00 C ATOM 249 C GLY A 19 7.121 -1.275 2.239 1.00 0.00 C ATOM 250 O GLY A 19 7.004 -0.284 2.958 1.00 0.00 O ATOM 0 H GLY A 19 7.797 -4.107 2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.725 -2.156 3.335 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.180 -1.548 1.756 1.00 0.00 H new ATOM 254 N CYS A 20 6.174 -1.635 1.387 1.00 0.00 N ATOM 255 CA CYS A 20 4.939 -0.854 1.288 1.00 0.00 C ATOM 256 C CYS A 20 4.080 -0.979 2.546 1.00 0.00 C ATOM 257 O CYS A 20 3.914 -2.063 3.094 1.00 0.00 O ATOM 258 CB CYS A 20 4.128 -1.257 0.060 1.00 0.00 C ATOM 259 SG CYS A 20 4.918 -0.822 -1.525 1.00 0.00 S ATOM 0 H CYS A 20 6.227 -2.442 0.765 1.00 0.00 H new ATOM 0 HA CYS A 20 5.236 0.190 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.958 -2.333 0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.150 -0.779 0.110 1.00 0.00 H new ATOM 264 N SER A 21 3.531 0.137 2.991 1.00 0.00 N ATOM 265 CA SER A 21 2.683 0.154 4.172 1.00 0.00 C ATOM 266 C SER A 21 1.468 1.040 3.921 1.00 0.00 C ATOM 267 O SER A 21 1.589 2.102 3.313 1.00 0.00 O ATOM 268 CB SER A 21 3.476 0.653 5.384 1.00 0.00 C ATOM 269 OG SER A 21 4.158 1.861 5.087 1.00 0.00 O ATOM 0 H SER A 21 3.657 1.048 2.551 1.00 0.00 H new ATOM 0 HA SER A 21 2.339 -0.859 4.382 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.800 0.811 6.225 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.194 -0.108 5.691 1.00 0.00 H new ATOM 0 HG SER A 21 4.655 2.159 5.877 1.00 0.00 H new ATOM 275 N CYS A 22 0.299 0.592 4.358 1.00 0.00 N ATOM 276 CA CYS A 22 -0.924 1.353 4.146 1.00 0.00 C ATOM 277 C CYS A 22 -0.905 2.680 4.893 1.00 0.00 C ATOM 278 O CYS A 22 -0.804 2.730 6.121 1.00 0.00 O ATOM 279 CB CYS A 22 -2.160 0.542 4.546 1.00 0.00 C ATOM 280 SG CYS A 22 -2.841 -0.473 3.192 1.00 0.00 S ATOM 0 H CYS A 22 0.172 -0.288 4.858 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.978 1.568 3.079 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.902 -0.109 5.381 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.932 1.225 4.900 1.00 0.00 H new ATOM 285 N LYS A 23 -1.037 3.748 4.129 1.00 0.00 N ATOM 286 CA LYS A 23 -1.079 5.094 4.653 1.00 0.00 C ATOM 287 C LYS A 23 -2.375 5.707 4.162 1.00 0.00 C ATOM 288 O LYS A 23 -2.620 5.747 2.956 1.00 0.00 O ATOM 289 CB LYS A 23 0.116 5.928 4.162 1.00 0.00 C ATOM 290 CG LYS A 23 1.459 5.206 4.218 1.00 0.00 C ATOM 291 CD LYS A 23 1.814 4.750 5.628 1.00 0.00 C ATOM 292 CE LYS A 23 2.040 5.922 6.566 1.00 0.00 C ATOM 293 NZ LYS A 23 2.418 5.466 7.931 1.00 0.00 N ATOM 0 H LYS A 23 -1.119 3.701 3.113 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.026 5.077 5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.072 6.239 3.134 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.181 6.835 4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.432 4.341 3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.240 5.868 3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.013 4.123 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.713 4.134 5.594 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.825 6.563 6.165 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.133 6.525 6.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.565 6.293 8.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.657 4.874 8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.297 4.912 7.881 1.00 0.00 H new ATOM 307 N SER A 24 -3.222 6.129 5.086 1.00 0.00 N ATOM 308 CA SER A 24 -4.515 6.688 4.722 1.00 0.00 C ATOM 309 C SER A 24 -5.302 5.665 3.895 1.00 0.00 C ATOM 310 O SER A 24 -5.995 6.021 2.941 1.00 0.00 O ATOM 311 CB SER A 24 -4.334 7.998 3.948 1.00 0.00 C ATOM 312 OG SER A 24 -3.520 8.904 4.677 1.00 0.00 O ATOM 0 H SER A 24 -3.040 6.096 6.089 1.00 0.00 H new ATOM 0 HA SER A 24 -5.078 6.912 5.628 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.880 7.793 2.978 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.307 8.450 3.756 1.00 0.00 H new ATOM 0 HG SER A 24 -3.415 9.733 4.166 1.00 0.00 H new ATOM 318 N LYS A 25 -5.166 4.387 4.293 1.00 0.00 N ATOM 319 CA LYS A 25 -5.835 3.243 3.647 1.00 0.00 C ATOM 320 C LYS A 25 -5.115 2.754 2.379 1.00 0.00 C ATOM 321 O LYS A 25 -5.353 1.625 1.934 1.00 0.00 O ATOM 322 CB LYS A 25 -7.301 3.561 3.323 1.00 0.00 C ATOM 323 CG LYS A 25 -8.150 3.880 4.545 1.00 0.00 C ATOM 324 CD LYS A 25 -9.552 4.310 4.146 1.00 0.00 C ATOM 325 CE LYS A 25 -10.389 4.685 5.358 1.00 0.00 C ATOM 326 NZ LYS A 25 -11.752 5.142 4.972 1.00 0.00 N ATOM 0 H LYS A 25 -4.580 4.116 5.083 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.794 2.433 4.375 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.335 4.408 2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.740 2.711 2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.206 3.003 5.191 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.675 4.672 5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.493 5.161 3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.040 3.501 3.602 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.469 3.826 6.024 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.886 5.475 5.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.291 5.388 5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.677 5.978 4.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.242 4.380 4.462 1.00 0.00 H new ATOM 340 N VAL A 26 -4.249 3.578 1.797 1.00 0.00 N ATOM 341 CA VAL A 26 -3.533 3.186 0.581 1.00 0.00 C ATOM 342 C VAL A 26 -2.062 2.916 0.881 1.00 0.00 C ATOM 343 O VAL A 26 -1.413 3.692 1.566 1.00 0.00 O ATOM 344 CB VAL A 26 -3.641 4.270 -0.514 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.010 3.793 -1.815 1.00 0.00 C ATOM 346 CG2 VAL A 26 -5.095 4.664 -0.738 1.00 0.00 C ATOM 0 H VAL A 26 -4.025 4.512 2.141 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.001 2.272 0.214 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.094 5.149 -0.174 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.099 4.574 -2.570 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.957 3.568 -1.648 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.522 2.895 -2.160 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.150 5.429 -1.513 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.665 3.789 -1.051 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.513 5.057 0.189 1.00 0.00 H new ATOM 356 N CYS A 27 -1.539 1.811 0.374 1.00 0.00 N ATOM 357 CA CYS A 27 -0.147 1.454 0.609 1.00 0.00 C ATOM 358 C CYS A 27 0.821 2.402 -0.085 1.00 0.00 C ATOM 359 O CYS A 27 0.717 2.662 -1.285 1.00 0.00 O ATOM 360 CB CYS A 27 0.123 0.021 0.160 1.00 0.00 C ATOM 361 SG CYS A 27 -0.229 -1.225 1.439 1.00 0.00 S ATOM 0 H CYS A 27 -2.055 1.146 -0.202 1.00 0.00 H new ATOM 0 HA CYS A 27 0.022 1.538 1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.482 -0.194 -0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.167 -0.065 -0.141 1.00 0.00 H new ATOM 366 N TYR A 28 1.776 2.885 0.691 1.00 0.00 N ATOM 367 CA TYR A 28 2.813 3.783 0.209 1.00 0.00 C ATOM 368 C TYR A 28 4.165 3.298 0.704 1.00 0.00 C ATOM 369 O TYR A 28 4.258 2.628 1.736 1.00 0.00 O ATOM 370 CB TYR A 28 2.617 5.225 0.702 1.00 0.00 C ATOM 371 CG TYR A 28 1.573 6.038 -0.039 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.260 5.608 -0.151 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.912 7.255 -0.619 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.685 6.361 -0.820 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.974 8.014 -1.290 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.323 7.561 -1.387 1.00 0.00 C ATOM 377 OH TYR A 28 -1.260 8.313 -2.053 1.00 0.00 O ATOM 0 H TYR A 28 1.855 2.663 1.683 1.00 0.00 H new ATOM 0 HA TYR A 28 2.758 3.781 -0.880 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.345 5.195 1.757 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.572 5.746 0.633 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.029 4.667 0.293 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.928 7.613 -0.543 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.703 6.009 -0.898 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.255 8.957 -1.736 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.841 9.131 -2.392 1.00 0.00 H new ATOM 387 N ARG A 29 5.202 3.649 -0.025 1.00 0.00 N ATOM 388 CA ARG A 29 6.559 3.278 0.332 1.00 0.00 C ATOM 389 C ARG A 29 7.502 4.390 -0.094 1.00 0.00 C ATOM 390 O ARG A 29 7.526 4.764 -1.262 1.00 0.00 O ATOM 391 CB ARG A 29 6.955 1.962 -0.342 1.00 0.00 C ATOM 392 CG ARG A 29 8.384 1.533 -0.053 1.00 0.00 C ATOM 393 CD ARG A 29 8.726 0.233 -0.757 1.00 0.00 C ATOM 394 NE ARG A 29 8.493 0.316 -2.199 1.00 0.00 N ATOM 395 CZ ARG A 29 8.754 -0.670 -3.053 1.00 0.00 C ATOM 396 NH1 ARG A 29 9.278 -1.813 -2.618 1.00 0.00 N ATOM 397 NH2 ARG A 29 8.489 -0.514 -4.348 1.00 0.00 N ATOM 0 H ARG A 29 5.131 4.199 -0.881 1.00 0.00 H new ATOM 0 HA ARG A 29 6.621 3.135 1.411 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.275 1.176 -0.012 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.826 2.063 -1.420 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.072 2.315 -0.375 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.519 1.413 1.022 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.771 -0.016 -0.572 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.126 -0.575 -0.338 1.00 0.00 H new ATOM 0 HE ARG A 29 8.107 1.183 -2.572 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.481 -1.936 -1.626 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.476 -2.566 -3.276 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.086 0.361 -4.684 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.689 -1.269 -5.004 1.00 0.00 H new