USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (9 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 NoAdj-H: A 6 GME H2 : A 6 GME N : A 5 GLY C :(H bumps) USER MOD Set 1.1: A 23 LYS NZ :NH3+ -107:sc= 0.454 (180deg=-0.4) USER MOD Set 1.2: A 24 SER OG : rot -178:sc= -0.0237 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.188 (180deg=-0.188) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -19:sc= 0.601 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= 1.27 (180deg=1.18) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.131 USER MOD Single : A 30 ASN : amide:sc= -0.807 K(o=-0.81,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.057 8.581 -0.935 1.00 0.00 N ATOM 2 CA GLY A 1 6.251 9.655 -1.495 1.00 0.00 C ATOM 3 C GLY A 1 5.671 9.355 -2.874 1.00 0.00 C ATOM 4 O GLY A 1 5.235 10.268 -3.570 1.00 0.00 O ATOM 0 H2 GLY A 1 7.412 8.865 0.000 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.432 9.873 -0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.862 10.556 -1.559 1.00 0.00 H new ATOM 8 N ILE A 2 5.639 8.083 -3.262 1.00 0.00 N ATOM 9 CA ILE A 2 5.085 7.684 -4.554 1.00 0.00 C ATOM 10 C ILE A 2 4.281 6.401 -4.385 1.00 0.00 C ATOM 11 O ILE A 2 4.526 5.633 -3.465 1.00 0.00 O ATOM 12 CB ILE A 2 6.172 7.475 -5.644 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.193 6.418 -5.211 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.867 8.789 -5.973 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.215 6.082 -6.278 1.00 0.00 C ATOM 0 H ILE A 2 5.991 7.309 -2.699 1.00 0.00 H new ATOM 0 HA ILE A 2 4.446 8.499 -4.894 1.00 0.00 H new ATOM 0 HB ILE A 2 5.676 7.114 -6.545 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.713 6.772 -4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.663 5.508 -4.929 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.624 8.618 -6.738 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.134 9.506 -6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.342 9.184 -5.075 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.903 5.327 -5.898 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.706 5.697 -7.161 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.772 6.980 -6.544 1.00 0.00 H new ATOM 27 N PRO A 3 3.289 6.153 -5.241 1.00 0.00 N ATOM 28 CA PRO A 3 2.458 4.955 -5.132 1.00 0.00 C ATOM 29 C PRO A 3 3.242 3.674 -5.399 1.00 0.00 C ATOM 30 O PRO A 3 4.125 3.642 -6.252 1.00 0.00 O ATOM 31 CB PRO A 3 1.378 5.150 -6.207 1.00 0.00 C ATOM 32 CG PRO A 3 1.469 6.580 -6.624 1.00 0.00 C ATOM 33 CD PRO A 3 2.884 7.012 -6.362 1.00 0.00 C ATOM 0 HA PRO A 3 2.056 4.842 -4.125 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.546 4.485 -7.054 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.388 4.920 -5.812 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.218 6.693 -7.679 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.766 7.194 -6.061 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.520 6.863 -7.235 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.942 8.069 -6.102 1.00 0.00 H new ATOM 41 N CYS A 4 2.907 2.614 -4.669 1.00 0.00 N ATOM 42 CA CYS A 4 3.587 1.328 -4.843 1.00 0.00 C ATOM 43 C CYS A 4 2.938 0.516 -5.958 1.00 0.00 C ATOM 44 O CYS A 4 3.315 -0.627 -6.205 1.00 0.00 O ATOM 45 CB CYS A 4 3.560 0.519 -3.543 1.00 0.00 C ATOM 46 SG CYS A 4 4.525 1.260 -2.192 1.00 0.00 S ATOM 0 H CYS A 4 2.176 2.616 -3.957 1.00 0.00 H new ATOM 0 HA CYS A 4 4.622 1.537 -5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.526 0.407 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.942 -0.482 -3.742 1.00 0.00 H new ATOM 51 N GLY A 5 1.969 1.123 -6.631 1.00 0.00 N ATOM 52 CA GLY A 5 1.285 0.458 -7.721 1.00 0.00 C ATOM 53 C GLY A 5 0.404 -0.667 -7.235 1.00 0.00 C ATOM 54 O GLY A 5 0.234 -1.674 -7.919 1.00 0.00 O ATOM 0 H GLY A 5 1.643 2.070 -6.439 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.680 1.183 -8.265 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.020 0.065 -8.424 1.00 0.00 H new HETATM 58 C GME A 6 -1.989 -0.891 -4.472 1.00 0.00 C HETATM 59 N GME A 6 -0.164 -0.491 -6.052 1.00 0.00 N HETATM 60 O GME A 6 -1.646 0.041 -3.735 1.00 0.00 O HETATM 61 CA GME A 6 -1.038 -1.498 -5.477 1.00 0.00 C HETATM 62 CB GME A 6 -0.241 -2.615 -4.812 1.00 0.00 C HETATM 63 CD GME A 6 1.679 -3.216 -3.275 1.00 0.00 C HETATM 64 CG GME A 6 0.715 -2.135 -3.731 1.00 0.00 C HETATM 65 CX GME A 6 1.003 -5.422 -2.876 1.00 0.00 C HETATM 66 OE1 GME A 6 2.539 -2.917 -2.419 1.00 0.00 O HETATM 67 OE2 GME A 6 1.566 -4.527 -3.847 1.00 0.00 O HETATM 0 HA GME A 6 -1.615 -1.921 -6.299 1.00 0.00 H new HETATM 0 H3X GME A 6 1.650 -5.461 -1.999 1.00 0.00 H new HETATM 0 H2X GME A 6 0.015 -5.066 -2.583 1.00 0.00 H new HETATM 0 H2G GME A 6 1.282 -1.283 -4.106 1.00 0.00 H new HETATM 0 H2B GME A 6 -0.936 -3.333 -4.375 1.00 0.00 H new HETATM 0 H1X GME A 6 0.916 -6.419 -3.308 1.00 0.00 H new HETATM 0 H1G GME A 6 0.140 -1.782 -2.875 1.00 0.00 H new HETATM 0 H1B GME A 6 0.328 -3.146 -5.576 1.00 0.00 H new HETATM 0 H GME A 6 -0.246 0.483 -5.760 1.00 0.00 H new ATOM 77 N SER A 7 -3.181 -1.439 -4.451 1.00 0.00 N ATOM 78 CA SER A 7 -4.213 -0.988 -3.544 1.00 0.00 C ATOM 79 C SER A 7 -4.051 -1.663 -2.193 1.00 0.00 C ATOM 80 O SER A 7 -3.191 -2.520 -2.006 1.00 0.00 O ATOM 81 CB SER A 7 -5.594 -1.296 -4.116 1.00 0.00 C ATOM 82 OG SER A 7 -5.595 -1.174 -5.529 1.00 0.00 O ATOM 0 H SER A 7 -3.463 -2.207 -5.059 1.00 0.00 H new ATOM 0 HA SER A 7 -4.118 0.090 -3.417 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.892 -2.306 -3.834 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.330 -0.615 -3.688 1.00 0.00 H new ATOM 0 HG SER A 7 -6.489 -1.377 -5.874 1.00 0.00 H new ATOM 88 N CYS A 8 -4.888 -1.262 -1.270 1.00 0.00 N ATOM 89 CA CYS A 8 -4.876 -1.797 0.079 1.00 0.00 C ATOM 90 C CYS A 8 -6.298 -1.728 0.629 1.00 0.00 C ATOM 91 O CYS A 8 -6.542 -1.388 1.786 1.00 0.00 O ATOM 92 CB CYS A 8 -3.882 -0.989 0.931 1.00 0.00 C ATOM 93 SG CYS A 8 -3.787 -1.472 2.687 1.00 0.00 S ATOM 0 H CYS A 8 -5.603 -0.552 -1.428 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.550 -2.837 0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.890 -1.085 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.154 0.065 0.875 1.00 0.00 H new ATOM 98 N VAL A 9 -7.248 -2.028 -0.251 1.00 0.00 N ATOM 99 CA VAL A 9 -8.660 -1.984 0.095 1.00 0.00 C ATOM 100 C VAL A 9 -9.093 -3.220 0.866 1.00 0.00 C ATOM 101 O VAL A 9 -9.661 -3.120 1.956 1.00 0.00 O ATOM 102 CB VAL A 9 -9.543 -1.844 -1.165 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.002 -1.640 -0.784 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.053 -0.700 -2.043 1.00 0.00 C ATOM 0 H VAL A 9 -7.061 -2.306 -1.215 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.793 -1.108 0.730 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.467 -2.770 -1.735 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.604 -1.544 -1.688 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.350 -2.496 -0.205 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.099 -0.734 -0.186 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.689 -0.620 -2.924 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.092 0.233 -1.481 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.026 -0.893 -2.353 1.00 0.00 H new ATOM 114 N TRP A 10 -8.838 -4.375 0.280 1.00 0.00 N ATOM 115 CA TRP A 10 -9.217 -5.647 0.880 1.00 0.00 C ATOM 116 C TRP A 10 -8.167 -6.141 1.865 1.00 0.00 C ATOM 117 O TRP A 10 -8.496 -6.604 2.954 1.00 0.00 O ATOM 118 CB TRP A 10 -9.440 -6.705 -0.207 1.00 0.00 C ATOM 119 CG TRP A 10 -10.630 -6.442 -1.087 1.00 0.00 C ATOM 120 CD1 TRP A 10 -10.920 -5.290 -1.764 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.690 -7.356 -1.383 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.095 -5.434 -2.460 1.00 0.00 N ATOM 123 CE2 TRP A 10 -12.588 -6.694 -2.244 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.971 -8.673 -1.005 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -13.741 -7.303 -2.730 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -13.115 -9.277 -1.489 1.00 0.00 C ATOM 127 CH2 TRP A 10 -13.989 -8.592 -2.342 1.00 0.00 C ATOM 0 H TRP A 10 -8.365 -4.461 -0.620 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.146 -5.484 1.427 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.547 -6.764 -0.830 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.562 -7.678 0.268 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.313 -4.397 -1.753 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.530 -4.719 -3.043 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.304 -9.209 -0.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.416 -6.778 -3.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.339 -10.295 -1.205 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.877 -9.091 -2.701 1.00 0.00 H new ATOM 138 N ILE A 11 -6.907 -6.058 1.472 1.00 0.00 N ATOM 139 CA ILE A 11 -5.821 -6.525 2.320 1.00 0.00 C ATOM 140 C ILE A 11 -4.582 -5.645 2.164 1.00 0.00 C ATOM 141 O ILE A 11 -4.216 -5.264 1.050 1.00 0.00 O ATOM 142 CB ILE A 11 -5.472 -8.003 1.991 1.00 0.00 C ATOM 143 CG1 ILE A 11 -4.297 -8.499 2.844 1.00 0.00 C ATOM 144 CG2 ILE A 11 -5.164 -8.169 0.508 1.00 0.00 C ATOM 145 CD1 ILE A 11 -3.961 -9.959 2.631 1.00 0.00 C ATOM 0 H ILE A 11 -6.611 -5.673 0.575 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.155 -6.462 3.356 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.344 -8.612 2.232 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.417 -7.897 2.619 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.531 -8.340 3.896 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.922 -9.212 0.301 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.034 -7.874 -0.079 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.315 -7.540 0.240 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.121 -10.236 3.268 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.826 -10.572 2.884 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.694 -10.122 1.587 1.00 0.00 H new ATOM 157 N PRO A 12 -3.935 -5.293 3.291 1.00 0.00 N ATOM 158 CA PRO A 12 -2.735 -4.453 3.292 1.00 0.00 C ATOM 159 C PRO A 12 -1.564 -5.106 2.556 1.00 0.00 C ATOM 160 O PRO A 12 -1.552 -6.315 2.324 1.00 0.00 O ATOM 161 CB PRO A 12 -2.404 -4.276 4.780 1.00 0.00 C ATOM 162 CG PRO A 12 -3.111 -5.389 5.473 1.00 0.00 C ATOM 163 CD PRO A 12 -4.335 -5.681 4.654 1.00 0.00 C ATOM 0 HA PRO A 12 -2.908 -3.510 2.773 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.329 -4.325 4.953 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.742 -3.307 5.146 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.473 -6.270 5.547 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.382 -5.105 6.490 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.612 -6.734 4.707 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.195 -5.107 4.999 1.00 0.00 H new ATOM 171 N CYS A 13 -0.591 -4.298 2.179 1.00 0.00 N ATOM 172 CA CYS A 13 0.573 -4.786 1.454 1.00 0.00 C ATOM 173 C CYS A 13 1.672 -5.250 2.405 1.00 0.00 C ATOM 174 O CYS A 13 2.702 -4.593 2.543 1.00 0.00 O ATOM 175 CB CYS A 13 1.107 -3.687 0.536 1.00 0.00 C ATOM 176 SG CYS A 13 -0.188 -2.830 -0.417 1.00 0.00 S ATOM 0 H CYS A 13 -0.582 -3.295 2.363 1.00 0.00 H new ATOM 0 HA CYS A 13 0.264 -5.645 0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.647 -2.955 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.826 -4.123 -0.157 1.00 0.00 H new ATOM 181 N ILE A 14 1.460 -6.389 3.054 1.00 0.00 N ATOM 182 CA ILE A 14 2.447 -6.927 3.966 1.00 0.00 C ATOM 183 C ILE A 14 3.147 -8.133 3.331 1.00 0.00 C ATOM 184 O ILE A 14 3.592 -8.058 2.184 1.00 0.00 O ATOM 185 CB ILE A 14 1.847 -7.300 5.357 1.00 0.00 C ATOM 186 CG1 ILE A 14 0.722 -8.357 5.261 1.00 0.00 C ATOM 187 CG2 ILE A 14 1.343 -6.049 6.063 1.00 0.00 C ATOM 188 CD1 ILE A 14 -0.621 -7.826 4.811 1.00 0.00 C ATOM 0 H ILE A 14 0.614 -6.952 2.962 1.00 0.00 H new ATOM 0 HA ILE A 14 3.179 -6.141 4.150 1.00 0.00 H new ATOM 0 HB ILE A 14 2.650 -7.750 5.941 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.037 -9.138 4.569 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.601 -8.826 6.237 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.926 -6.321 7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.170 -5.354 6.206 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.571 -5.575 5.457 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.342 -8.643 4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.966 -7.067 5.514 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.524 -7.385 3.819 1.00 0.00 H new ATOM 200 N SER A 15 3.226 -9.223 4.085 1.00 0.00 N ATOM 201 CA SER A 15 3.849 -10.484 3.668 1.00 0.00 C ATOM 202 C SER A 15 5.359 -10.327 3.513 1.00 0.00 C ATOM 203 O SER A 15 6.138 -10.960 4.225 1.00 0.00 O ATOM 204 CB SER A 15 3.223 -10.996 2.361 1.00 0.00 C ATOM 205 OG SER A 15 3.673 -12.303 2.050 1.00 0.00 O ATOM 0 H SER A 15 2.849 -9.260 5.032 1.00 0.00 H new ATOM 0 HA SER A 15 3.665 -11.221 4.450 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.137 -10.995 2.451 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.475 -10.319 1.545 1.00 0.00 H new ATOM 0 HG SER A 15 3.257 -12.602 1.215 1.00 0.00 H new ATOM 211 N SER A 16 5.755 -9.475 2.591 1.00 0.00 N ATOM 212 CA SER A 16 7.164 -9.210 2.324 1.00 0.00 C ATOM 213 C SER A 16 7.335 -7.863 1.627 1.00 0.00 C ATOM 214 O SER A 16 8.390 -7.571 1.070 1.00 0.00 O ATOM 215 CB SER A 16 7.758 -10.320 1.446 1.00 0.00 C ATOM 216 OG SER A 16 7.558 -11.601 2.022 1.00 0.00 O ATOM 0 H SER A 16 5.114 -8.944 2.002 1.00 0.00 H new ATOM 0 HA SER A 16 7.691 -9.185 3.278 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.299 -10.289 0.458 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.825 -10.144 1.308 1.00 0.00 H new ATOM 0 HG SER A 16 7.356 -11.503 2.976 1.00 0.00 H new ATOM 222 N ALA A 17 6.297 -7.032 1.675 1.00 0.00 N ATOM 223 CA ALA A 17 6.349 -5.716 1.057 1.00 0.00 C ATOM 224 C ALA A 17 6.768 -4.675 2.081 1.00 0.00 C ATOM 225 O ALA A 17 6.206 -3.581 2.154 1.00 0.00 O ATOM 226 CB ALA A 17 5.008 -5.362 0.432 1.00 0.00 C ATOM 0 H ALA A 17 5.413 -7.249 2.135 1.00 0.00 H new ATOM 0 HA ALA A 17 7.092 -5.731 0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.069 -4.374 -0.025 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.756 -6.099 -0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.237 -5.359 1.202 1.00 0.00 H new ATOM 232 N ILE A 18 7.765 -5.043 2.865 1.00 0.00 N ATOM 233 CA ILE A 18 8.304 -4.178 3.903 1.00 0.00 C ATOM 234 C ILE A 18 8.916 -2.918 3.297 1.00 0.00 C ATOM 235 O ILE A 18 10.046 -2.919 2.813 1.00 0.00 O ATOM 236 CB ILE A 18 9.348 -4.912 4.774 1.00 0.00 C ATOM 237 CG1 ILE A 18 10.338 -5.696 3.901 1.00 0.00 C ATOM 238 CG2 ILE A 18 8.649 -5.838 5.760 1.00 0.00 C ATOM 239 CD1 ILE A 18 11.448 -6.365 4.685 1.00 0.00 C ATOM 0 H ILE A 18 8.226 -5.951 2.801 1.00 0.00 H new ATOM 0 HA ILE A 18 7.473 -3.891 4.547 1.00 0.00 H new ATOM 0 HB ILE A 18 9.914 -4.168 5.334 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.792 -6.456 3.342 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.779 -5.018 3.170 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.394 -6.350 6.369 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.993 -5.254 6.405 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.059 -6.574 5.213 1.00 0.00 H new ATOM 0 HD11 ILE A 18 12.107 -6.899 4.000 1.00 0.00 H new ATOM 0 HD12 ILE A 18 12.020 -5.609 5.223 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.017 -7.069 5.397 1.00 0.00 H new ATOM 251 N GLY A 19 8.139 -1.853 3.311 1.00 0.00 N ATOM 252 CA GLY A 19 8.583 -0.597 2.756 1.00 0.00 C ATOM 253 C GLY A 19 7.415 0.292 2.407 1.00 0.00 C ATOM 254 O GLY A 19 7.464 1.505 2.598 1.00 0.00 O ATOM 0 H GLY A 19 7.197 -1.836 3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.228 -0.088 3.472 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.181 -0.782 1.864 1.00 0.00 H new ATOM 258 N CYS A 20 6.352 -0.317 1.901 1.00 0.00 N ATOM 259 CA CYS A 20 5.162 0.417 1.539 1.00 0.00 C ATOM 260 C CYS A 20 4.264 0.599 2.745 1.00 0.00 C ATOM 261 O CYS A 20 4.254 -0.214 3.669 1.00 0.00 O ATOM 262 CB CYS A 20 4.391 -0.277 0.419 1.00 0.00 C ATOM 263 SG CYS A 20 5.276 -0.330 -1.174 1.00 0.00 S ATOM 0 H CYS A 20 6.296 -1.322 1.734 1.00 0.00 H new ATOM 0 HA CYS A 20 5.480 1.394 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.161 -1.297 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.439 0.235 0.277 1.00 0.00 H new ATOM 268 N SER A 21 3.516 1.674 2.723 1.00 0.00 N ATOM 269 CA SER A 21 2.602 2.002 3.799 1.00 0.00 C ATOM 270 C SER A 21 1.180 2.129 3.262 1.00 0.00 C ATOM 271 O SER A 21 0.953 2.767 2.230 1.00 0.00 O ATOM 272 CB SER A 21 3.035 3.304 4.470 1.00 0.00 C ATOM 273 OG SER A 21 4.399 3.242 4.854 1.00 0.00 O ATOM 0 H SER A 21 3.521 2.350 1.959 1.00 0.00 H new ATOM 0 HA SER A 21 2.623 1.201 4.538 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.882 4.139 3.786 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.414 3.491 5.346 1.00 0.00 H new ATOM 0 HG SER A 21 4.658 4.086 5.280 1.00 0.00 H new ATOM 279 N CYS A 22 0.234 1.520 3.959 1.00 0.00 N ATOM 280 CA CYS A 22 -1.162 1.568 3.553 1.00 0.00 C ATOM 281 C CYS A 22 -1.776 2.904 3.949 1.00 0.00 C ATOM 282 O CYS A 22 -1.689 3.320 5.104 1.00 0.00 O ATOM 283 CB CYS A 22 -1.940 0.412 4.193 1.00 0.00 C ATOM 284 SG CYS A 22 -3.685 0.300 3.676 1.00 0.00 S ATOM 0 H CYS A 22 0.408 0.986 4.810 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.218 1.465 2.469 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.440 -0.525 3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.901 0.520 5.277 1.00 0.00 H new ATOM 289 N LYS A 23 -2.383 3.579 2.986 1.00 0.00 N ATOM 290 CA LYS A 23 -3.001 4.871 3.226 1.00 0.00 C ATOM 291 C LYS A 23 -4.117 5.109 2.218 1.00 0.00 C ATOM 292 O LYS A 23 -3.905 4.971 1.020 1.00 0.00 O ATOM 293 CB LYS A 23 -1.959 5.986 3.102 1.00 0.00 C ATOM 294 CG LYS A 23 -2.549 7.385 3.200 1.00 0.00 C ATOM 295 CD LYS A 23 -1.728 8.396 2.414 1.00 0.00 C ATOM 296 CE LYS A 23 -1.640 8.021 0.939 1.00 0.00 C ATOM 297 NZ LYS A 23 -2.985 7.818 0.327 1.00 0.00 N ATOM 0 H LYS A 23 -2.460 3.249 2.024 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.415 4.877 4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.210 5.861 3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.443 5.885 2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.572 7.376 2.825 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.596 7.688 4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.176 9.385 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.725 8.457 2.835 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.111 8.805 0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.053 7.109 0.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.143 6.803 0.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.717 8.185 0.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.034 8.324 -0.580 1.00 0.00 H new ATOM 311 N SER A 24 -5.295 5.469 2.708 1.00 0.00 N ATOM 312 CA SER A 24 -6.448 5.733 1.848 1.00 0.00 C ATOM 313 C SER A 24 -6.735 4.531 0.953 1.00 0.00 C ATOM 314 O SER A 24 -7.020 4.670 -0.234 1.00 0.00 O ATOM 315 CB SER A 24 -6.208 6.984 0.997 1.00 0.00 C ATOM 316 OG SER A 24 -5.573 8.008 1.754 1.00 0.00 O ATOM 0 H SER A 24 -5.481 5.587 3.704 1.00 0.00 H new ATOM 0 HA SER A 24 -7.316 5.907 2.483 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.590 6.728 0.136 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.158 7.351 0.609 1.00 0.00 H new ATOM 0 HG SER A 24 -5.459 8.805 1.195 1.00 0.00 H new ATOM 322 N LYS A 25 -6.648 3.357 1.559 1.00 0.00 N ATOM 323 CA LYS A 25 -6.887 2.083 0.883 1.00 0.00 C ATOM 324 C LYS A 25 -5.942 1.852 -0.306 1.00 0.00 C ATOM 325 O LYS A 25 -6.278 1.121 -1.240 1.00 0.00 O ATOM 326 CB LYS A 25 -8.352 1.977 0.439 1.00 0.00 C ATOM 327 CG LYS A 25 -9.315 1.721 1.590 1.00 0.00 C ATOM 328 CD LYS A 25 -8.958 0.436 2.321 1.00 0.00 C ATOM 329 CE LYS A 25 -9.982 0.066 3.380 1.00 0.00 C ATOM 330 NZ LYS A 25 -9.673 -1.257 3.998 1.00 0.00 N ATOM 0 H LYS A 25 -6.407 3.257 2.545 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.675 1.297 1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.638 2.899 -0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.446 1.172 -0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.287 2.560 2.286 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.334 1.656 1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.875 -0.377 1.600 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.980 0.548 2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.002 0.834 4.153 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.976 0.037 2.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.307 -1.419 4.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.810 -2.010 3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.686 -1.265 4.325 1.00 0.00 H new ATOM 344 N VAL A 26 -4.749 2.436 -0.248 1.00 0.00 N ATOM 345 CA VAL A 26 -3.751 2.257 -1.300 1.00 0.00 C ATOM 346 C VAL A 26 -2.354 2.349 -0.686 1.00 0.00 C ATOM 347 O VAL A 26 -2.127 3.140 0.230 1.00 0.00 O ATOM 348 CB VAL A 26 -3.927 3.284 -2.452 1.00 0.00 C ATOM 349 CG1 VAL A 26 -3.752 4.714 -1.964 1.00 0.00 C ATOM 350 CG2 VAL A 26 -2.967 2.989 -3.597 1.00 0.00 C ATOM 0 H VAL A 26 -4.448 3.039 0.518 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.888 1.271 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.948 3.183 -2.821 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.883 5.402 -2.799 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.495 4.930 -1.196 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.753 4.836 -1.546 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.111 3.722 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.941 3.043 -3.234 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.162 1.990 -3.987 1.00 0.00 H new ATOM 360 N CYS A 27 -1.427 1.520 -1.142 1.00 0.00 N ATOM 361 CA CYS A 27 -0.086 1.529 -0.573 1.00 0.00 C ATOM 362 C CYS A 27 0.834 2.507 -1.283 1.00 0.00 C ATOM 363 O CYS A 27 0.841 2.615 -2.514 1.00 0.00 O ATOM 364 CB CYS A 27 0.518 0.129 -0.567 1.00 0.00 C ATOM 365 SG CYS A 27 -0.370 -1.038 0.517 1.00 0.00 S ATOM 0 H CYS A 27 -1.573 0.843 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.184 1.868 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.521 -0.262 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.558 0.191 -0.247 1.00 0.00 H new ATOM 370 N TYR A 28 1.607 3.224 -0.479 1.00 0.00 N ATOM 371 CA TYR A 28 2.546 4.222 -0.971 1.00 0.00 C ATOM 372 C TYR A 28 3.918 4.039 -0.357 1.00 0.00 C ATOM 373 O TYR A 28 4.054 3.471 0.725 1.00 0.00 O ATOM 374 CB TYR A 28 2.058 5.627 -0.655 1.00 0.00 C ATOM 375 CG TYR A 28 1.208 6.233 -1.733 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.063 5.601 -2.180 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.567 7.435 -2.311 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.707 6.152 -3.176 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.806 7.998 -3.307 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.333 7.354 -3.739 1.00 0.00 C ATOM 381 OH TYR A 28 -1.104 7.913 -4.731 1.00 0.00 O ATOM 0 H TYR A 28 1.600 3.129 0.537 1.00 0.00 H new ATOM 0 HA TYR A 28 2.614 4.088 -2.051 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.487 5.602 0.273 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.921 6.270 -0.482 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.231 4.660 -1.740 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.460 7.940 -1.975 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.599 5.647 -3.516 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.099 8.939 -3.748 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.703 8.759 -5.019 1.00 0.00 H new ATOM 391 N ARG A 29 4.926 4.520 -1.060 1.00 0.00 N ATOM 392 CA ARG A 29 6.295 4.417 -0.604 1.00 0.00 C ATOM 393 C ARG A 29 7.130 5.536 -1.171 1.00 0.00 C ATOM 394 O ARG A 29 6.965 5.919 -2.315 1.00 0.00 O ATOM 395 CB ARG A 29 6.863 3.091 -1.033 1.00 0.00 C ATOM 396 CG ARG A 29 8.244 2.774 -0.487 1.00 0.00 C ATOM 397 CD ARG A 29 8.687 1.384 -0.906 1.00 0.00 C ATOM 398 NE ARG A 29 8.538 1.176 -2.348 1.00 0.00 N ATOM 399 CZ ARG A 29 8.745 0.009 -2.962 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.126 -1.055 -2.262 1.00 0.00 N ATOM 401 NH2 ARG A 29 8.564 -0.090 -4.276 1.00 0.00 N ATOM 0 H ARG A 29 4.818 4.990 -1.959 1.00 0.00 H new ATOM 0 HA ARG A 29 6.312 4.492 0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.177 2.302 -0.723 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.906 3.067 -2.122 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.960 3.512 -0.848 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.234 2.844 0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.729 1.234 -0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.101 0.639 -0.369 1.00 0.00 H new ATOM 0 HE ARG A 29 8.258 1.973 -2.919 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.261 -0.981 -1.254 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.284 -1.946 -2.733 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.268 0.725 -4.813 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.722 -0.981 -4.747 1.00 0.00 H new ATOM 415 N ASN A 30 8.031 6.026 -0.354 1.00 0.00 N ATOM 416 CA ASN A 30 8.948 7.113 -0.730 1.00 0.00 C ATOM 417 C ASN A 30 8.228 8.250 -1.447 1.00 0.00 C ATOM 418 O ASN A 30 8.727 8.813 -2.420 1.00 0.00 O ATOM 419 CB ASN A 30 10.100 6.591 -1.600 1.00 0.00 C ATOM 420 CG ASN A 30 11.100 5.761 -0.818 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.752 4.750 -0.213 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.358 6.182 -0.831 1.00 0.00 N ATOM 0 H ASN A 30 8.162 5.690 0.600 1.00 0.00 H new ATOM 0 HA ASN A 30 9.358 7.509 0.199 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.692 5.989 -2.412 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.615 7.436 -2.057 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.075 5.661 -0.327 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.608 7.027 -1.345 1.00 0.00 H new TER 429 ASN A 30