USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 24 SER OG : rot -54:sc= 0.143 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -130:sc= 0.879 (180deg=-1.17) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.198 (180deg=-0.198) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -101:sc= 1.22 USER MOD Single : A 16 SER OG : rot 117:sc= 0.0807 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 141:sc= 0.0309 (180deg=-1) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.673 6.389 -2.103 1.00 0.00 N ATOM 2 CA GLY A 1 6.965 7.632 -1.860 1.00 0.00 C ATOM 3 C GLY A 1 5.666 7.746 -2.640 1.00 0.00 C ATOM 4 O GLY A 1 4.774 8.499 -2.255 1.00 0.00 O ATOM 0 H2 GLY A 1 8.549 6.373 -1.543 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.750 7.717 -0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.613 8.468 -2.122 1.00 0.00 H new ATOM 8 N ILE A 2 5.553 7.005 -3.734 1.00 0.00 N ATOM 9 CA ILE A 2 4.351 7.043 -4.557 1.00 0.00 C ATOM 10 C ILE A 2 3.417 5.899 -4.185 1.00 0.00 C ATOM 11 O ILE A 2 3.828 4.742 -4.180 1.00 0.00 O ATOM 12 CB ILE A 2 4.702 6.952 -6.061 1.00 0.00 C ATOM 13 CG1 ILE A 2 5.651 8.089 -6.461 1.00 0.00 C ATOM 14 CG2 ILE A 2 3.441 6.982 -6.918 1.00 0.00 C ATOM 15 CD1 ILE A 2 5.084 9.475 -6.227 1.00 0.00 C ATOM 0 H ILE A 2 6.277 6.371 -4.072 1.00 0.00 H new ATOM 0 HA ILE A 2 3.852 7.994 -4.371 1.00 0.00 H new ATOM 0 HB ILE A 2 5.207 6.002 -6.234 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.580 7.988 -5.900 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.903 7.984 -7.516 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.715 6.917 -7.971 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.803 6.138 -6.656 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.902 7.913 -6.740 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.814 10.224 -6.534 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.171 9.598 -6.810 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.858 9.602 -5.168 1.00 0.00 H new ATOM 27 N PRO A 3 2.150 6.196 -3.856 1.00 0.00 N ATOM 28 CA PRO A 3 1.178 5.170 -3.480 1.00 0.00 C ATOM 29 C PRO A 3 1.005 4.116 -4.558 1.00 0.00 C ATOM 30 O PRO A 3 0.834 4.435 -5.734 1.00 0.00 O ATOM 31 CB PRO A 3 -0.126 5.946 -3.300 1.00 0.00 C ATOM 32 CG PRO A 3 0.308 7.332 -3.010 1.00 0.00 C ATOM 33 CD PRO A 3 1.562 7.545 -3.814 1.00 0.00 C ATOM 0 HA PRO A 3 1.496 4.630 -2.588 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.742 5.902 -4.198 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.722 5.537 -2.484 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.463 8.050 -3.290 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.498 7.468 -1.945 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.344 7.923 -4.813 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.230 8.264 -3.340 1.00 0.00 H new ATOM 41 N CYS A 4 1.039 2.863 -4.144 1.00 0.00 N ATOM 42 CA CYS A 4 0.876 1.749 -5.056 1.00 0.00 C ATOM 43 C CYS A 4 -0.572 1.648 -5.525 1.00 0.00 C ATOM 44 O CYS A 4 -0.898 0.861 -6.410 1.00 0.00 O ATOM 45 CB CYS A 4 1.309 0.452 -4.379 1.00 0.00 C ATOM 46 SG CYS A 4 3.065 0.437 -3.898 1.00 0.00 S ATOM 0 H CYS A 4 1.180 2.591 -3.171 1.00 0.00 H new ATOM 0 HA CYS A 4 1.507 1.917 -5.929 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.696 0.292 -3.492 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.118 -0.382 -5.054 1.00 0.00 H new ATOM 51 N GLY A 5 -1.437 2.455 -4.918 1.00 0.00 N ATOM 52 CA GLY A 5 -2.837 2.451 -5.282 1.00 0.00 C ATOM 53 C GLY A 5 -3.671 1.617 -4.338 1.00 0.00 C ATOM 54 O GLY A 5 -4.840 1.917 -4.103 1.00 0.00 O ATOM 0 H GLY A 5 -1.189 3.113 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.212 3.474 -5.287 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.946 2.066 -6.296 1.00 0.00 H new ATOM 58 N GLU A 6 -3.073 0.570 -3.791 1.00 0.00 N ATOM 59 CA GLU A 6 -3.770 -0.300 -2.875 1.00 0.00 C ATOM 60 C GLU A 6 -3.829 0.305 -1.490 1.00 0.00 C ATOM 61 O GLU A 6 -2.867 0.914 -1.005 1.00 0.00 O ATOM 62 CB GLU A 6 -3.112 -1.666 -2.807 1.00 0.00 C ATOM 63 CG GLU A 6 -3.204 -2.462 -4.092 1.00 0.00 C ATOM 64 CD GLU A 6 -2.597 -3.842 -3.951 1.00 0.00 C ATOM 65 OE1 GLU A 6 -3.139 -4.654 -3.179 1.00 0.00 O ATOM 66 OE2 GLU A 6 -1.556 -4.109 -4.581 1.00 0.00 O ATOM 0 H GLU A 6 -2.104 0.307 -3.970 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.786 -0.419 -3.252 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.061 -1.539 -2.546 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.573 -2.240 -2.003 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.249 -2.554 -4.387 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.694 -1.922 -4.890 1.00 0.00 H new ATOM 73 N SER A 7 -4.961 0.117 -0.863 1.00 0.00 N ATOM 74 CA SER A 7 -5.191 0.611 0.478 1.00 0.00 C ATOM 75 C SER A 7 -5.198 -0.548 1.466 1.00 0.00 C ATOM 76 O SER A 7 -5.895 -1.543 1.270 1.00 0.00 O ATOM 77 CB SER A 7 -6.515 1.362 0.545 1.00 0.00 C ATOM 78 OG SER A 7 -6.653 2.248 -0.553 1.00 0.00 O ATOM 0 H SER A 7 -5.754 -0.383 -1.265 1.00 0.00 H new ATOM 0 HA SER A 7 -4.386 1.297 0.741 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.341 0.651 0.549 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.573 1.922 1.478 1.00 0.00 H new ATOM 0 HG SER A 7 -7.511 2.717 -0.489 1.00 0.00 H new ATOM 84 N CYS A 8 -4.427 -0.407 2.523 1.00 0.00 N ATOM 85 CA CYS A 8 -4.332 -1.429 3.554 1.00 0.00 C ATOM 86 C CYS A 8 -5.200 -1.063 4.752 1.00 0.00 C ATOM 87 O CYS A 8 -4.739 -1.057 5.892 1.00 0.00 O ATOM 88 CB CYS A 8 -2.873 -1.605 3.974 1.00 0.00 C ATOM 89 SG CYS A 8 -1.962 -0.034 4.133 1.00 0.00 S ATOM 0 H CYS A 8 -3.848 0.415 2.695 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.697 -2.374 3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.840 -2.132 4.927 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.367 -2.236 3.243 1.00 0.00 H new ATOM 94 N VAL A 9 -6.459 -0.744 4.478 1.00 0.00 N ATOM 95 CA VAL A 9 -7.399 -0.364 5.525 1.00 0.00 C ATOM 96 C VAL A 9 -7.748 -1.564 6.402 1.00 0.00 C ATOM 97 O VAL A 9 -7.770 -1.466 7.626 1.00 0.00 O ATOM 98 CB VAL A 9 -8.697 0.225 4.931 1.00 0.00 C ATOM 99 CG1 VAL A 9 -9.598 0.769 6.031 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.380 1.310 3.912 1.00 0.00 C ATOM 0 H VAL A 9 -6.853 -0.741 3.537 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.912 0.400 6.132 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.230 -0.578 4.421 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.506 1.179 5.588 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.860 -0.036 6.718 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.074 1.554 6.576 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.309 1.711 3.506 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.820 2.110 4.395 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.784 0.887 3.103 1.00 0.00 H new ATOM 110 N TRP A 10 -8.028 -2.693 5.763 1.00 0.00 N ATOM 111 CA TRP A 10 -8.383 -3.905 6.478 1.00 0.00 C ATOM 112 C TRP A 10 -7.363 -5.008 6.221 1.00 0.00 C ATOM 113 O TRP A 10 -6.887 -5.660 7.148 1.00 0.00 O ATOM 114 CB TRP A 10 -9.770 -4.380 6.046 1.00 0.00 C ATOM 115 CG TRP A 10 -10.851 -3.365 6.263 1.00 0.00 C ATOM 116 CD1 TRP A 10 -11.381 -2.516 5.335 1.00 0.00 C ATOM 117 CD2 TRP A 10 -11.521 -3.083 7.495 1.00 0.00 C ATOM 118 NE1 TRP A 10 -12.351 -1.732 5.913 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.453 -2.060 7.240 1.00 0.00 C ATOM 120 CE3 TRP A 10 -11.425 -3.601 8.787 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -13.283 -1.546 8.233 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -12.248 -3.090 9.773 1.00 0.00 C ATOM 123 CH2 TRP A 10 -13.167 -2.072 9.491 1.00 0.00 C ATOM 0 H TRP A 10 -8.015 -2.791 4.748 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.390 -3.680 7.544 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.740 -4.645 4.989 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.021 -5.287 6.595 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.082 -2.467 4.298 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.904 -1.022 5.433 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.720 -4.387 9.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.993 -0.761 8.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.181 -3.482 10.777 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.797 -1.694 10.282 1.00 0.00 H new ATOM 134 N ILE A 11 -7.041 -5.218 4.953 1.00 0.00 N ATOM 135 CA ILE A 11 -6.093 -6.244 4.563 1.00 0.00 C ATOM 136 C ILE A 11 -4.878 -5.628 3.880 1.00 0.00 C ATOM 137 O ILE A 11 -4.980 -4.569 3.259 1.00 0.00 O ATOM 138 CB ILE A 11 -6.743 -7.271 3.614 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.406 -6.565 2.425 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.752 -8.127 4.368 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.975 -7.513 1.391 1.00 0.00 C ATOM 0 H ILE A 11 -7.427 -4.685 4.174 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.775 -6.754 5.472 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.962 -7.925 3.225 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.206 -5.924 2.795 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.673 -5.916 1.945 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.202 -8.847 3.684 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.247 -8.659 5.174 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.530 -7.489 4.786 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.427 -6.940 0.581 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.176 -8.138 0.991 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.732 -8.145 1.855 1.00 0.00 H new ATOM 153 N PRO A 12 -3.710 -6.281 3.988 1.00 0.00 N ATOM 154 CA PRO A 12 -2.477 -5.798 3.372 1.00 0.00 C ATOM 155 C PRO A 12 -2.539 -5.878 1.852 1.00 0.00 C ATOM 156 O PRO A 12 -3.163 -6.780 1.291 1.00 0.00 O ATOM 157 CB PRO A 12 -1.388 -6.734 3.909 1.00 0.00 C ATOM 158 CG PRO A 12 -2.029 -7.518 5.008 1.00 0.00 C ATOM 159 CD PRO A 12 -3.500 -7.543 4.707 1.00 0.00 C ATOM 0 HA PRO A 12 -2.293 -4.750 3.610 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.017 -7.393 3.124 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.534 -6.168 4.280 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.624 -8.529 5.051 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.838 -7.056 5.977 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.773 -8.405 4.098 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.098 -7.594 5.617 1.00 0.00 H new ATOM 167 N CYS A 13 -1.901 -4.923 1.199 1.00 0.00 N ATOM 168 CA CYS A 13 -1.880 -4.854 -0.254 1.00 0.00 C ATOM 169 C CYS A 13 -1.113 -6.026 -0.858 1.00 0.00 C ATOM 170 O CYS A 13 -0.154 -6.527 -0.264 1.00 0.00 O ATOM 171 CB CYS A 13 -1.242 -3.541 -0.682 1.00 0.00 C ATOM 172 SG CYS A 13 -1.845 -2.105 0.262 1.00 0.00 S ATOM 0 H CYS A 13 -1.383 -4.174 1.659 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.906 -4.908 -0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.161 -3.616 -0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.438 -3.378 -1.742 1.00 0.00 H new ATOM 177 N ILE A 14 -1.530 -6.448 -2.040 1.00 0.00 N ATOM 178 CA ILE A 14 -0.885 -7.550 -2.737 1.00 0.00 C ATOM 179 C ILE A 14 0.482 -7.115 -3.267 1.00 0.00 C ATOM 180 O ILE A 14 1.467 -7.851 -3.163 1.00 0.00 O ATOM 181 CB ILE A 14 -1.756 -8.083 -3.909 1.00 0.00 C ATOM 182 CG1 ILE A 14 -3.022 -8.778 -3.388 1.00 0.00 C ATOM 183 CG2 ILE A 14 -0.961 -9.043 -4.786 1.00 0.00 C ATOM 184 CD1 ILE A 14 -4.108 -7.832 -2.917 1.00 0.00 C ATOM 0 H ILE A 14 -2.319 -6.040 -2.541 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.758 -8.359 -2.018 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.055 -7.224 -4.510 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.426 -9.410 -4.179 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.747 -9.436 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.593 -9.402 -5.599 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.096 -8.526 -5.200 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.625 -9.889 -4.187 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.965 -8.407 -2.566 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.726 -7.216 -2.103 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.415 -7.191 -3.743 1.00 0.00 H new ATOM 196 N SER A 15 0.538 -5.914 -3.836 1.00 0.00 N ATOM 197 CA SER A 15 1.779 -5.383 -4.391 1.00 0.00 C ATOM 198 C SER A 15 2.822 -5.075 -3.311 1.00 0.00 C ATOM 199 O SER A 15 3.946 -4.680 -3.630 1.00 0.00 O ATOM 200 CB SER A 15 1.496 -4.129 -5.220 1.00 0.00 C ATOM 201 OG SER A 15 0.798 -3.161 -4.462 1.00 0.00 O ATOM 0 H SER A 15 -0.263 -5.289 -3.925 1.00 0.00 H new ATOM 0 HA SER A 15 2.198 -6.159 -5.032 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.435 -3.707 -5.577 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.911 -4.396 -6.100 1.00 0.00 H new ATOM 0 HG SER A 15 -0.153 -3.183 -4.699 1.00 0.00 H new ATOM 207 N SER A 16 2.461 -5.259 -2.041 1.00 0.00 N ATOM 208 CA SER A 16 3.386 -5.002 -0.940 1.00 0.00 C ATOM 209 C SER A 16 4.646 -5.850 -1.088 1.00 0.00 C ATOM 210 O SER A 16 5.754 -5.373 -0.856 1.00 0.00 O ATOM 211 CB SER A 16 2.721 -5.296 0.404 1.00 0.00 C ATOM 212 OG SER A 16 1.495 -4.600 0.527 1.00 0.00 O ATOM 0 H SER A 16 1.539 -5.584 -1.751 1.00 0.00 H new ATOM 0 HA SER A 16 3.663 -3.948 -0.973 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.546 -6.368 0.500 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.390 -5.008 1.215 1.00 0.00 H new ATOM 0 HG SER A 16 0.759 -5.243 0.595 1.00 0.00 H new ATOM 218 N ALA A 17 4.459 -7.103 -1.491 1.00 0.00 N ATOM 219 CA ALA A 17 5.569 -8.032 -1.683 1.00 0.00 C ATOM 220 C ALA A 17 6.488 -7.583 -2.815 1.00 0.00 C ATOM 221 O ALA A 17 7.657 -7.958 -2.864 1.00 0.00 O ATOM 222 CB ALA A 17 5.041 -9.432 -1.954 1.00 0.00 C ATOM 0 H ALA A 17 3.542 -7.501 -1.692 1.00 0.00 H new ATOM 0 HA ALA A 17 6.157 -8.043 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.878 -10.116 -2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.440 -9.764 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.426 -9.421 -2.854 1.00 0.00 H new ATOM 228 N ILE A 18 5.949 -6.777 -3.718 1.00 0.00 N ATOM 229 CA ILE A 18 6.716 -6.271 -4.848 1.00 0.00 C ATOM 230 C ILE A 18 7.641 -5.150 -4.398 1.00 0.00 C ATOM 231 O ILE A 18 8.771 -5.025 -4.866 1.00 0.00 O ATOM 232 CB ILE A 18 5.795 -5.765 -5.977 1.00 0.00 C ATOM 233 CG1 ILE A 18 4.809 -6.864 -6.389 1.00 0.00 C ATOM 234 CG2 ILE A 18 6.616 -5.308 -7.177 1.00 0.00 C ATOM 235 CD1 ILE A 18 3.808 -6.425 -7.437 1.00 0.00 C ATOM 0 H ILE A 18 4.980 -6.458 -3.690 1.00 0.00 H new ATOM 0 HA ILE A 18 7.310 -7.097 -5.239 1.00 0.00 H new ATOM 0 HB ILE A 18 5.230 -4.910 -5.605 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.369 -7.718 -6.770 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.270 -7.205 -5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.947 -4.955 -7.962 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.281 -4.499 -6.876 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.207 -6.143 -7.553 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.145 -7.256 -7.677 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.221 -5.591 -7.052 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.337 -6.111 -8.337 1.00 0.00 H new ATOM 247 N GLY A 19 7.147 -4.346 -3.477 1.00 0.00 N ATOM 248 CA GLY A 19 7.930 -3.246 -2.951 1.00 0.00 C ATOM 249 C GLY A 19 7.071 -2.130 -2.397 1.00 0.00 C ATOM 250 O GLY A 19 7.439 -0.961 -2.472 1.00 0.00 O ATOM 0 H GLY A 19 6.212 -4.433 -3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.588 -3.617 -2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.569 -2.850 -3.741 1.00 0.00 H new ATOM 254 N CYS A 20 5.928 -2.480 -1.832 1.00 0.00 N ATOM 255 CA CYS A 20 5.034 -1.488 -1.263 1.00 0.00 C ATOM 256 C CYS A 20 5.015 -1.592 0.251 1.00 0.00 C ATOM 257 O CYS A 20 4.988 -2.684 0.813 1.00 0.00 O ATOM 258 CB CYS A 20 3.624 -1.667 -1.801 1.00 0.00 C ATOM 259 SG CYS A 20 3.498 -1.522 -3.610 1.00 0.00 S ATOM 0 H CYS A 20 5.598 -3.442 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 20 5.402 -0.502 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.252 -2.646 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.974 -0.923 -1.341 1.00 0.00 H new ATOM 264 N SER A 21 5.019 -0.451 0.901 1.00 0.00 N ATOM 265 CA SER A 21 4.992 -0.399 2.348 1.00 0.00 C ATOM 266 C SER A 21 3.740 0.331 2.818 1.00 0.00 C ATOM 267 O SER A 21 3.548 1.513 2.516 1.00 0.00 O ATOM 268 CB SER A 21 6.243 0.305 2.870 1.00 0.00 C ATOM 269 OG SER A 21 7.411 -0.225 2.274 1.00 0.00 O ATOM 0 H SER A 21 5.041 0.462 0.447 1.00 0.00 H new ATOM 0 HA SER A 21 4.974 -1.416 2.740 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.177 1.373 2.662 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.301 0.195 3.953 1.00 0.00 H new ATOM 0 HG SER A 21 8.198 0.243 2.623 1.00 0.00 H new ATOM 275 N CYS A 22 2.898 -0.385 3.546 1.00 0.00 N ATOM 276 CA CYS A 22 1.648 0.160 4.067 1.00 0.00 C ATOM 277 C CYS A 22 1.892 1.306 5.045 1.00 0.00 C ATOM 278 O CYS A 22 2.790 1.235 5.888 1.00 0.00 O ATOM 279 CB CYS A 22 0.854 -0.952 4.761 1.00 0.00 C ATOM 280 SG CYS A 22 -0.641 -0.378 5.630 1.00 0.00 S ATOM 0 H CYS A 22 3.059 -1.361 3.794 1.00 0.00 H new ATOM 0 HA CYS A 22 1.080 0.557 3.226 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.565 -1.694 4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.505 -1.455 5.476 1.00 0.00 H new ATOM 285 N LYS A 23 1.088 2.358 4.925 1.00 0.00 N ATOM 286 CA LYS A 23 1.192 3.520 5.804 1.00 0.00 C ATOM 287 C LYS A 23 -0.036 4.402 5.651 1.00 0.00 C ATOM 288 O LYS A 23 -0.427 4.743 4.540 1.00 0.00 O ATOM 289 CB LYS A 23 2.470 4.323 5.531 1.00 0.00 C ATOM 290 CG LYS A 23 2.740 4.582 4.058 1.00 0.00 C ATOM 291 CD LYS A 23 4.066 5.299 3.848 1.00 0.00 C ATOM 292 CE LYS A 23 5.209 4.589 4.562 1.00 0.00 C ATOM 293 NZ LYS A 23 5.249 3.135 4.246 1.00 0.00 N ATOM 0 H LYS A 23 0.352 2.430 4.223 1.00 0.00 H new ATOM 0 HA LYS A 23 1.246 3.160 6.831 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.403 5.279 6.050 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.319 3.788 5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.748 3.636 3.517 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.932 5.181 3.639 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.283 5.357 2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.988 6.323 4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.155 5.048 4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.102 4.723 5.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.238 2.829 4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.799 2.600 5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.738 2.959 3.357 1.00 0.00 H new ATOM 307 N SER A 24 -0.655 4.744 6.776 1.00 0.00 N ATOM 308 CA SER A 24 -1.859 5.567 6.774 1.00 0.00 C ATOM 309 C SER A 24 -2.938 4.896 5.925 1.00 0.00 C ATOM 310 O SER A 24 -3.630 5.554 5.150 1.00 0.00 O ATOM 311 CB SER A 24 -1.549 6.974 6.248 1.00 0.00 C ATOM 312 OG SER A 24 -2.618 7.875 6.504 1.00 0.00 O ATOM 0 H SER A 24 -0.341 4.462 7.705 1.00 0.00 H new ATOM 0 HA SER A 24 -2.225 5.665 7.796 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.638 7.346 6.717 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.359 6.929 5.176 1.00 0.00 H new ATOM 0 HG SER A 24 -3.451 7.505 6.144 1.00 0.00 H new ATOM 318 N LYS A 25 -3.041 3.571 6.090 1.00 0.00 N ATOM 319 CA LYS A 25 -4.001 2.706 5.377 1.00 0.00 C ATOM 320 C LYS A 25 -3.773 2.704 3.868 1.00 0.00 C ATOM 321 O LYS A 25 -4.625 2.268 3.096 1.00 0.00 O ATOM 322 CB LYS A 25 -5.450 3.090 5.704 1.00 0.00 C ATOM 323 CG LYS A 25 -6.032 4.202 4.841 1.00 0.00 C ATOM 324 CD LYS A 25 -6.932 5.126 5.639 1.00 0.00 C ATOM 325 CE LYS A 25 -7.111 6.458 4.928 1.00 0.00 C ATOM 326 NZ LYS A 25 -5.804 7.138 4.692 1.00 0.00 N ATOM 0 H LYS A 25 -2.446 3.054 6.738 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.825 1.691 5.733 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.077 2.204 5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.502 3.397 6.749 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.221 4.779 4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.598 3.765 4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.904 4.655 5.787 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.504 5.292 6.628 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.615 6.297 3.975 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.755 7.105 5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.860 8.122 5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.054 6.639 5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.586 7.127 3.675 1.00 0.00 H new ATOM 340 N VAL A 26 -2.614 3.169 3.457 1.00 0.00 N ATOM 341 CA VAL A 26 -2.263 3.207 2.044 1.00 0.00 C ATOM 342 C VAL A 26 -0.847 2.684 1.818 1.00 0.00 C ATOM 343 O VAL A 26 0.098 3.105 2.478 1.00 0.00 O ATOM 344 CB VAL A 26 -2.336 4.638 1.466 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.166 4.616 -0.047 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.634 5.332 1.843 1.00 0.00 C ATOM 0 H VAL A 26 -1.891 3.529 4.080 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.990 2.574 1.535 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.517 5.208 1.904 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.221 5.633 -0.434 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.197 4.184 -0.298 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.958 4.015 -0.493 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.647 6.336 1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.478 4.762 1.454 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.710 5.397 2.928 1.00 0.00 H new ATOM 356 N CYS A 27 -0.700 1.781 0.875 1.00 0.00 N ATOM 357 CA CYS A 27 0.605 1.231 0.548 1.00 0.00 C ATOM 358 C CYS A 27 1.333 2.152 -0.428 1.00 0.00 C ATOM 359 O CYS A 27 0.784 2.526 -1.463 1.00 0.00 O ATOM 360 CB CYS A 27 0.454 -0.170 -0.042 1.00 0.00 C ATOM 361 SG CYS A 27 -0.172 -1.392 1.152 1.00 0.00 S ATOM 0 H CYS A 27 -1.468 1.408 0.317 1.00 0.00 H new ATOM 0 HA CYS A 27 1.197 1.157 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.223 -0.126 -0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.421 -0.504 -0.419 1.00 0.00 H new ATOM 366 N TYR A 28 2.566 2.520 -0.096 1.00 0.00 N ATOM 367 CA TYR A 28 3.363 3.395 -0.938 1.00 0.00 C ATOM 368 C TYR A 28 4.626 2.683 -1.385 1.00 0.00 C ATOM 369 O TYR A 28 5.129 1.798 -0.693 1.00 0.00 O ATOM 370 CB TYR A 28 3.781 4.666 -0.198 1.00 0.00 C ATOM 371 CG TYR A 28 2.668 5.647 0.115 1.00 0.00 C ATOM 372 CD1 TYR A 28 1.592 5.305 0.918 1.00 0.00 C ATOM 373 CD2 TYR A 28 2.721 6.937 -0.380 1.00 0.00 C ATOM 374 CE1 TYR A 28 0.602 6.221 1.217 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.735 7.860 -0.091 1.00 0.00 C ATOM 376 CZ TYR A 28 0.678 7.498 0.710 1.00 0.00 C ATOM 377 OH TYR A 28 -0.306 8.413 1.005 1.00 0.00 O ATOM 0 H TYR A 28 3.035 2.221 0.759 1.00 0.00 H new ATOM 0 HA TYR A 28 2.743 3.663 -1.794 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.259 4.378 0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.534 5.180 -0.795 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.526 4.304 1.318 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.551 7.229 -1.006 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.228 5.936 1.846 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.794 8.861 -0.492 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.100 9.266 0.569 1.00 0.00 H new ATOM 387 N ARG A 29 5.142 3.104 -2.517 1.00 0.00 N ATOM 388 CA ARG A 29 6.367 2.558 -3.071 1.00 0.00 C ATOM 389 C ARG A 29 7.237 3.713 -3.531 1.00 0.00 C ATOM 390 O ARG A 29 6.860 4.458 -4.436 1.00 0.00 O ATOM 391 CB ARG A 29 6.060 1.625 -4.241 1.00 0.00 C ATOM 392 CG ARG A 29 7.290 0.974 -4.851 1.00 0.00 C ATOM 393 CD ARG A 29 6.933 0.169 -6.089 1.00 0.00 C ATOM 394 NE ARG A 29 5.825 -0.758 -5.846 1.00 0.00 N ATOM 395 CZ ARG A 29 5.344 -1.602 -6.758 1.00 0.00 C ATOM 396 NH1 ARG A 29 5.901 -1.668 -7.963 1.00 0.00 N ATOM 397 NH2 ARG A 29 4.310 -2.382 -6.462 1.00 0.00 N ATOM 0 H ARG A 29 4.723 3.840 -3.086 1.00 0.00 H new ATOM 0 HA ARG A 29 6.889 1.976 -2.311 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.379 0.845 -3.901 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.538 2.188 -5.015 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.019 1.742 -5.112 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.762 0.323 -4.115 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.665 0.849 -6.898 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.807 -0.391 -6.420 1.00 0.00 H new ATOM 0 HE ARG A 29 5.395 -0.757 -4.921 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.697 -1.072 -8.190 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.532 -2.314 -8.661 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.884 -2.335 -5.536 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.942 -3.028 -7.160 1.00 0.00 H new ATOM 411 N ASN A 30 8.383 3.876 -2.881 1.00 0.00 N ATOM 412 CA ASN A 30 9.311 4.962 -3.194 1.00 0.00 C ATOM 413 C ASN A 30 8.628 6.319 -3.029 1.00 0.00 C ATOM 414 O ASN A 30 8.961 7.280 -3.719 1.00 0.00 O ATOM 415 CB ASN A 30 9.872 4.826 -4.618 1.00 0.00 C ATOM 416 CG ASN A 30 10.827 3.657 -4.768 1.00 0.00 C ATOM 417 OD1 ASN A 30 10.462 2.505 -4.543 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.061 3.946 -5.153 1.00 0.00 N ATOM 0 H ASN A 30 8.696 3.265 -2.127 1.00 0.00 H new ATOM 0 HA ASN A 30 10.142 4.896 -2.492 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.046 4.705 -5.318 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.388 5.747 -4.889 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.746 3.200 -5.272 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.326 4.915 -5.330 1.00 0.00 H new TER 425 ASN A 30