USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 228 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 CYS H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 153:sc= 0.381 (180deg=0.123) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.159 USER MOD Single : A 3 LYS NZ :NH3+ 166:sc= -0.0508 (180deg=-0.249) USER MOD Single : A 6 LYS NZ :NH3+ -149:sc= 1.26 (180deg=-0.457) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0278 USER MOD Single : A 18 CYS SG : rot -10:sc= -0.0255 USER MOD Single : A 23 ASN : amide:sc= -0.607 K(o=-0.61,f=-4.4) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -144:sc= 0.994 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.630 5.283 -2.401 1.00 0.00 N ATOM 2 CA CYS A 1 6.698 4.619 -3.300 1.00 0.00 C ATOM 3 C CYS A 1 6.541 3.152 -2.906 1.00 0.00 C ATOM 4 O CYS A 1 7.503 2.521 -2.460 1.00 0.00 O ATOM 5 CB CYS A 1 7.198 4.733 -4.740 1.00 0.00 C ATOM 6 SG CYS A 1 7.549 6.430 -5.257 1.00 0.00 S ATOM 0 H3 CYS A 1 8.080 6.080 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 1 5.724 5.103 -3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.103 4.135 -4.849 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.451 4.306 -5.409 1.00 0.00 H new ATOM 0 HG CYS A 1 7.969 6.431 -6.487 1.00 0.00 H new ATOM 12 N PRO A 2 5.328 2.594 -3.055 1.00 0.00 N ATOM 13 CA PRO A 2 5.056 1.198 -2.704 1.00 0.00 C ATOM 14 C PRO A 2 5.964 0.233 -3.457 1.00 0.00 C ATOM 15 O PRO A 2 5.942 0.171 -4.686 1.00 0.00 O ATOM 16 CB PRO A 2 3.596 0.992 -3.123 1.00 0.00 C ATOM 17 CG PRO A 2 3.010 2.360 -3.172 1.00 0.00 C ATOM 18 CD PRO A 2 4.130 3.278 -3.570 1.00 0.00 C ATOM 0 HA PRO A 2 5.236 1.003 -1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.530 0.500 -4.093 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.066 0.361 -2.409 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.192 2.408 -3.891 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.599 2.643 -2.203 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.176 3.411 -4.651 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.013 4.269 -3.132 1.00 0.00 H new ATOM 26 N LYS A 3 6.769 -0.512 -2.710 1.00 0.00 N ATOM 27 CA LYS A 3 7.690 -1.469 -3.304 1.00 0.00 C ATOM 28 C LYS A 3 6.944 -2.706 -3.784 1.00 0.00 C ATOM 29 O LYS A 3 7.348 -3.351 -4.749 1.00 0.00 O ATOM 30 CB LYS A 3 8.781 -1.861 -2.307 1.00 0.00 C ATOM 31 CG LYS A 3 9.656 -0.693 -1.878 1.00 0.00 C ATOM 32 CD LYS A 3 10.851 -1.156 -1.058 1.00 0.00 C ATOM 33 CE LYS A 3 11.777 -2.050 -1.870 1.00 0.00 C ATOM 34 NZ LYS A 3 12.297 -1.359 -3.083 1.00 0.00 N ATOM 0 H LYS A 3 6.802 -0.471 -1.691 1.00 0.00 H new ATOM 0 HA LYS A 3 8.163 -0.994 -4.164 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.316 -2.300 -1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.410 -2.632 -2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.006 -0.157 -2.760 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.063 0.010 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.405 -0.288 -0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.502 -1.697 -0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.613 -2.367 -1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.242 -2.951 -2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.094 -1.900 -3.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.541 -1.290 -3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.619 -0.404 -2.827 1.00 0.00 H new ATOM 48 N ILE A 4 5.854 -3.022 -3.106 1.00 0.00 N ATOM 49 CA ILE A 4 5.041 -4.170 -3.464 1.00 0.00 C ATOM 50 C ILE A 4 3.686 -3.704 -3.990 1.00 0.00 C ATOM 51 O ILE A 4 3.016 -2.878 -3.368 1.00 0.00 O ATOM 52 CB ILE A 4 4.856 -5.133 -2.262 1.00 0.00 C ATOM 53 CG1 ILE A 4 3.979 -6.330 -2.649 1.00 0.00 C ATOM 54 CG2 ILE A 4 4.268 -4.405 -1.059 1.00 0.00 C ATOM 55 CD1 ILE A 4 4.599 -7.222 -3.703 1.00 0.00 C ATOM 0 H ILE A 4 5.511 -2.497 -2.302 1.00 0.00 H new ATOM 0 HA ILE A 4 5.559 -4.721 -4.249 1.00 0.00 H new ATOM 0 HB ILE A 4 5.841 -5.507 -1.982 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.775 -6.923 -1.758 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.020 -5.963 -3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.150 -5.105 -0.232 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.937 -3.599 -0.759 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.296 -3.990 -1.325 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.922 -8.047 -3.926 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.778 -6.644 -4.610 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.545 -7.619 -3.334 1.00 0.00 H new ATOM 67 N LEU A 5 3.291 -4.225 -5.140 1.00 0.00 N ATOM 68 CA LEU A 5 2.024 -3.853 -5.743 1.00 0.00 C ATOM 69 C LEU A 5 1.258 -5.097 -6.167 1.00 0.00 C ATOM 70 O LEU A 5 1.726 -5.877 -6.994 1.00 0.00 O ATOM 71 CB LEU A 5 2.258 -2.939 -6.949 1.00 0.00 C ATOM 72 CG LEU A 5 0.993 -2.354 -7.579 1.00 0.00 C ATOM 73 CD1 LEU A 5 0.283 -1.437 -6.596 1.00 0.00 C ATOM 74 CD2 LEU A 5 1.332 -1.605 -8.859 1.00 0.00 C ATOM 0 H LEU A 5 3.830 -4.907 -5.674 1.00 0.00 H new ATOM 0 HA LEU A 5 1.432 -3.312 -5.005 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.905 -2.117 -6.642 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.797 -3.501 -7.711 1.00 0.00 H new ATOM 0 HG LEU A 5 0.322 -3.175 -7.829 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.615 -1.030 -7.061 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.006 -2.002 -5.706 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.948 -0.620 -6.315 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.420 -1.196 -9.293 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.023 -0.793 -8.633 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.797 -2.289 -9.569 1.00 0.00 H new ATOM 86 N LYS A 6 0.080 -5.275 -5.590 1.00 0.00 N ATOM 87 CA LYS A 6 -0.772 -6.417 -5.888 1.00 0.00 C ATOM 88 C LYS A 6 -2.225 -6.019 -5.721 1.00 0.00 C ATOM 89 O LYS A 6 -2.546 -5.231 -4.834 1.00 0.00 O ATOM 90 CB LYS A 6 -0.499 -7.589 -4.935 1.00 0.00 C ATOM 91 CG LYS A 6 0.931 -8.104 -4.922 1.00 0.00 C ATOM 92 CD LYS A 6 1.080 -9.255 -3.938 1.00 0.00 C ATOM 93 CE LYS A 6 0.670 -8.843 -2.532 1.00 0.00 C ATOM 94 NZ LYS A 6 0.548 -10.012 -1.619 1.00 0.00 N ATOM 0 H LYS A 6 -0.313 -4.633 -4.902 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.558 -6.727 -6.911 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.765 -7.281 -3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.161 -8.413 -5.202 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.213 -8.435 -5.922 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.611 -7.297 -4.650 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.468 -10.096 -4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.115 -9.597 -3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.405 -8.145 -2.130 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.282 -8.315 -2.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.183 -9.820 -0.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.283 -10.855 -2.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.459 -10.179 -1.146 1.00 0.00 H new ATOM 108 N LYS A 7 -3.100 -6.582 -6.545 1.00 0.00 N ATOM 109 CA LYS A 7 -4.519 -6.291 -6.428 1.00 0.00 C ATOM 110 C LYS A 7 -5.042 -6.963 -5.165 1.00 0.00 C ATOM 111 O LYS A 7 -4.671 -8.103 -4.861 1.00 0.00 O ATOM 112 CB LYS A 7 -5.309 -6.759 -7.664 1.00 0.00 C ATOM 113 CG LYS A 7 -5.426 -8.271 -7.821 1.00 0.00 C ATOM 114 CD LYS A 7 -4.145 -8.890 -8.362 1.00 0.00 C ATOM 115 CE LYS A 7 -4.299 -10.387 -8.582 1.00 0.00 C ATOM 116 NZ LYS A 7 -3.072 -10.993 -9.173 1.00 0.00 N ATOM 0 H LYS A 7 -2.855 -7.233 -7.291 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.656 -5.211 -6.366 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.312 -6.335 -7.617 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.833 -6.352 -8.556 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.665 -8.718 -6.856 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.252 -8.503 -8.493 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.876 -8.409 -9.302 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.328 -8.706 -7.665 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.521 -10.872 -7.632 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.148 -10.571 -9.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.219 -12.014 -9.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.873 -10.548 -10.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.267 -10.840 -8.533 1.00 0.00 H new ATOM 130 N CYS A 8 -5.857 -6.255 -4.415 1.00 0.00 N ATOM 131 CA CYS A 8 -6.379 -6.777 -3.168 1.00 0.00 C ATOM 132 C CYS A 8 -7.818 -6.348 -2.937 1.00 0.00 C ATOM 133 O CYS A 8 -8.238 -5.276 -3.369 1.00 0.00 O ATOM 134 CB CYS A 8 -5.501 -6.303 -2.005 1.00 0.00 C ATOM 135 SG CYS A 8 -5.003 -4.547 -2.108 1.00 0.00 S ATOM 0 H CYS A 8 -6.174 -5.314 -4.646 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.363 -7.865 -3.226 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.039 -6.462 -1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.604 -6.921 -1.966 1.00 0.00 H new ATOM 140 N ARG A 9 -8.562 -7.184 -2.230 1.00 0.00 N ATOM 141 CA ARG A 9 -9.944 -6.877 -1.903 1.00 0.00 C ATOM 142 C ARG A 9 -10.035 -6.691 -0.393 1.00 0.00 C ATOM 143 O ARG A 9 -11.115 -6.576 0.187 1.00 0.00 O ATOM 144 CB ARG A 9 -10.906 -7.985 -2.378 1.00 0.00 C ATOM 145 CG ARG A 9 -10.948 -9.227 -1.492 1.00 0.00 C ATOM 146 CD ARG A 9 -9.718 -10.104 -1.665 1.00 0.00 C ATOM 147 NE ARG A 9 -9.676 -10.754 -2.975 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.675 -11.537 -3.382 1.00 0.00 C ATOM 149 NH1 ARG A 9 -7.606 -11.715 -2.612 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.737 -12.130 -4.571 1.00 0.00 N ATOM 0 H ARG A 9 -8.231 -8.080 -1.872 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.246 -5.966 -2.419 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.911 -7.569 -2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.620 -8.286 -3.386 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.030 -8.923 -0.448 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.841 -9.807 -1.726 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.822 -9.498 -1.534 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.705 -10.865 -0.884 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.456 -10.600 -3.614 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.548 -11.252 -1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.844 -12.315 -2.928 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.549 -11.986 -5.171 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.972 -12.729 -4.883 1.00 0.00 H new ATOM 164 N ARG A 10 -8.860 -6.679 0.223 1.00 0.00 N ATOM 165 CA ARG A 10 -8.701 -6.529 1.660 1.00 0.00 C ATOM 166 C ARG A 10 -7.235 -6.301 1.974 1.00 0.00 C ATOM 167 O ARG A 10 -6.370 -6.551 1.136 1.00 0.00 O ATOM 168 CB ARG A 10 -9.165 -7.788 2.392 1.00 0.00 C ATOM 169 CG ARG A 10 -8.518 -9.041 1.833 1.00 0.00 C ATOM 170 CD ARG A 10 -8.863 -10.294 2.608 1.00 0.00 C ATOM 171 NE ARG A 10 -8.115 -11.439 2.089 1.00 0.00 N ATOM 172 CZ ARG A 10 -8.170 -12.668 2.593 1.00 0.00 C ATOM 173 NH1 ARG A 10 -8.949 -12.929 3.640 1.00 0.00 N ATOM 174 NH2 ARG A 10 -7.439 -13.635 2.051 1.00 0.00 N ATOM 0 H ARG A 10 -7.974 -6.775 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.304 -5.683 1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.927 -7.699 3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.249 -7.874 2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.827 -9.168 0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.436 -8.911 1.830 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.634 -10.150 3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.933 -10.489 2.538 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.509 -11.284 1.284 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.507 -12.185 4.059 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.988 -13.873 4.024 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.839 -13.433 1.251 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.478 -14.579 2.434 1.00 0.00 H new ATOM 188 N ASP A 11 -6.965 -5.844 3.179 1.00 0.00 N ATOM 189 CA ASP A 11 -5.591 -5.589 3.614 1.00 0.00 C ATOM 190 C ASP A 11 -4.798 -6.884 3.725 1.00 0.00 C ATOM 191 O ASP A 11 -3.607 -6.919 3.439 1.00 0.00 O ATOM 192 CB ASP A 11 -5.578 -4.863 4.960 1.00 0.00 C ATOM 193 CG ASP A 11 -5.610 -3.358 4.805 1.00 0.00 C ATOM 194 OD1 ASP A 11 -5.487 -2.878 3.658 1.00 0.00 O ATOM 195 OD2 ASP A 11 -5.746 -2.658 5.827 1.00 0.00 O ATOM 0 H ASP A 11 -7.675 -5.638 3.882 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.121 -4.957 2.861 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.437 -5.183 5.550 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.685 -5.149 5.515 1.00 0.00 H new ATOM 200 N SER A 12 -5.474 -7.940 4.162 1.00 0.00 N ATOM 201 CA SER A 12 -4.862 -9.255 4.354 1.00 0.00 C ATOM 202 C SER A 12 -4.160 -9.790 3.101 1.00 0.00 C ATOM 203 O SER A 12 -3.260 -10.623 3.204 1.00 0.00 O ATOM 204 CB SER A 12 -5.933 -10.244 4.803 1.00 0.00 C ATOM 205 OG SER A 12 -6.795 -9.650 5.760 1.00 0.00 O ATOM 0 H SER A 12 -6.467 -7.911 4.395 1.00 0.00 H new ATOM 0 HA SER A 12 -4.091 -9.140 5.116 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.512 -10.576 3.941 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.462 -11.129 5.231 1.00 0.00 H new ATOM 0 HG SER A 12 -7.476 -10.299 6.034 1.00 0.00 H new ATOM 211 N ASP A 13 -4.571 -9.331 1.922 1.00 0.00 N ATOM 212 CA ASP A 13 -3.961 -9.799 0.677 1.00 0.00 C ATOM 213 C ASP A 13 -2.549 -9.241 0.513 1.00 0.00 C ATOM 214 O ASP A 13 -1.789 -9.690 -0.350 1.00 0.00 O ATOM 215 CB ASP A 13 -4.792 -9.403 -0.548 1.00 0.00 C ATOM 216 CG ASP A 13 -6.236 -9.858 -0.484 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.497 -11.032 -0.131 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.123 -9.050 -0.816 1.00 0.00 O ATOM 0 H ASP A 13 -5.315 -8.644 1.801 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.921 -10.886 0.742 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.768 -8.319 -0.656 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.328 -9.823 -1.441 1.00 0.00 H new ATOM 223 N CYS A 14 -2.204 -8.254 1.324 1.00 0.00 N ATOM 224 CA CYS A 14 -0.894 -7.631 1.246 1.00 0.00 C ATOM 225 C CYS A 14 -0.235 -7.629 2.627 1.00 0.00 C ATOM 226 O CYS A 14 -0.920 -7.558 3.642 1.00 0.00 O ATOM 227 CB CYS A 14 -1.043 -6.200 0.713 1.00 0.00 C ATOM 228 SG CYS A 14 0.377 -5.614 -0.272 1.00 0.00 S ATOM 0 H CYS A 14 -2.814 -7.867 2.044 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.258 -8.196 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.943 -6.145 0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.189 -5.524 1.556 1.00 0.00 H new ATOM 233 N PRO A 15 1.109 -7.720 2.694 1.00 0.00 N ATOM 234 CA PRO A 15 1.832 -7.724 3.971 1.00 0.00 C ATOM 235 C PRO A 15 1.624 -6.426 4.745 1.00 0.00 C ATOM 236 O PRO A 15 1.259 -5.402 4.166 1.00 0.00 O ATOM 237 CB PRO A 15 3.299 -7.876 3.561 1.00 0.00 C ATOM 238 CG PRO A 15 3.344 -7.415 2.149 1.00 0.00 C ATOM 239 CD PRO A 15 2.027 -7.820 1.551 1.00 0.00 C ATOM 0 HA PRO A 15 1.486 -8.517 4.634 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.952 -7.276 4.195 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.630 -8.910 3.651 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.485 -6.336 2.093 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.175 -7.873 1.613 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.732 -7.159 0.736 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.060 -8.831 1.146 1.00 0.00 H new ATOM 247 N GLY A 16 1.855 -6.480 6.053 1.00 0.00 N ATOM 248 CA GLY A 16 1.677 -5.313 6.912 1.00 0.00 C ATOM 249 C GLY A 16 2.665 -4.183 6.655 1.00 0.00 C ATOM 250 O GLY A 16 2.819 -3.291 7.487 1.00 0.00 O ATOM 0 H GLY A 16 2.166 -7.319 6.542 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.665 -4.931 6.779 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.765 -5.626 7.952 1.00 0.00 H new ATOM 254 N ALA A 17 3.312 -4.205 5.500 1.00 0.00 N ATOM 255 CA ALA A 17 4.257 -3.163 5.127 1.00 0.00 C ATOM 256 C ALA A 17 3.518 -2.002 4.467 1.00 0.00 C ATOM 257 O ALA A 17 4.012 -0.878 4.416 1.00 0.00 O ATOM 258 CB ALA A 17 5.321 -3.720 4.193 1.00 0.00 C ATOM 0 H ALA A 17 3.199 -4.938 4.800 1.00 0.00 H new ATOM 0 HA ALA A 17 4.751 -2.797 6.027 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.020 -2.928 3.924 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.860 -4.524 4.694 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.847 -4.108 3.291 1.00 0.00 H new ATOM 264 N CYS A 18 2.326 -2.296 3.963 1.00 0.00 N ATOM 265 CA CYS A 18 1.487 -1.310 3.300 1.00 0.00 C ATOM 266 C CYS A 18 0.029 -1.684 3.510 1.00 0.00 C ATOM 267 O CYS A 18 -0.263 -2.689 4.157 1.00 0.00 O ATOM 268 CB CYS A 18 1.799 -1.265 1.800 1.00 0.00 C ATOM 269 SG CYS A 18 3.544 -0.997 1.401 1.00 0.00 S ATOM 0 H CYS A 18 1.914 -3.228 4.004 1.00 0.00 H new ATOM 0 HA CYS A 18 1.684 -0.325 3.723 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.476 -2.202 1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.209 -0.470 1.343 1.00 0.00 H new ATOM 0 HG CYS A 18 4.193 -0.683 2.483 1.00 0.00 H new ATOM 275 N ILE A 19 -0.880 -0.896 2.959 1.00 0.00 N ATOM 276 CA ILE A 19 -2.310 -1.187 3.095 1.00 0.00 C ATOM 277 C ILE A 19 -2.989 -1.166 1.734 1.00 0.00 C ATOM 278 O ILE A 19 -2.483 -0.549 0.791 1.00 0.00 O ATOM 279 CB ILE A 19 -3.060 -0.218 4.053 1.00 0.00 C ATOM 280 CG1 ILE A 19 -3.196 1.194 3.455 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.372 -0.162 5.412 1.00 0.00 C ATOM 282 CD1 ILE A 19 -1.928 2.016 3.482 1.00 0.00 C ATOM 0 H ILE A 19 -0.664 -0.058 2.419 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.366 -2.182 3.537 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.067 -0.612 4.187 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.534 1.106 2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.973 1.731 3.999 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.913 0.522 6.066 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.362 -1.157 5.856 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.348 0.190 5.287 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.119 2.994 3.041 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.598 2.141 4.513 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.152 1.506 2.912 1.00 0.00 H new ATOM 294 N CYS A 20 -4.126 -1.835 1.638 1.00 0.00 N ATOM 295 CA CYS A 20 -4.877 -1.891 0.396 1.00 0.00 C ATOM 296 C CYS A 20 -5.634 -0.580 0.197 1.00 0.00 C ATOM 297 O CYS A 20 -6.486 -0.212 1.004 1.00 0.00 O ATOM 298 CB CYS A 20 -5.845 -3.078 0.418 1.00 0.00 C ATOM 299 SG CYS A 20 -6.519 -3.528 -1.215 1.00 0.00 S ATOM 0 H CYS A 20 -4.550 -2.349 2.410 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.188 -2.029 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.331 -3.943 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.673 -2.844 1.088 1.00 0.00 H new ATOM 304 N ARG A 21 -5.302 0.134 -0.866 1.00 0.00 N ATOM 305 CA ARG A 21 -5.943 1.409 -1.151 1.00 0.00 C ATOM 306 C ARG A 21 -7.296 1.206 -1.823 1.00 0.00 C ATOM 307 O ARG A 21 -7.635 0.097 -2.229 1.00 0.00 O ATOM 308 CB ARG A 21 -5.039 2.285 -2.022 1.00 0.00 C ATOM 309 CG ARG A 21 -3.590 2.290 -1.568 1.00 0.00 C ATOM 310 CD ARG A 21 -2.791 3.408 -2.223 1.00 0.00 C ATOM 311 NE ARG A 21 -2.917 4.684 -1.506 1.00 0.00 N ATOM 312 CZ ARG A 21 -2.417 4.914 -0.283 1.00 0.00 C ATOM 313 NH1 ARG A 21 -1.803 3.943 0.385 1.00 0.00 N ATOM 314 NH2 ARG A 21 -2.540 6.115 0.275 1.00 0.00 N ATOM 0 H ARG A 21 -4.594 -0.146 -1.545 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.110 1.919 -0.202 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.088 1.934 -3.053 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.418 3.307 -2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.550 2.403 -0.485 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.132 1.330 -1.806 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.740 3.122 -2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.129 3.538 -3.251 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.417 5.444 -1.968 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.710 3.017 -0.032 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.425 4.124 1.315 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.016 6.864 -0.227 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.159 6.287 1.205 1.00 0.00 H new ATOM 328 N GLY A 22 -8.060 2.291 -1.932 1.00 0.00 N ATOM 329 CA GLY A 22 -9.382 2.241 -2.547 1.00 0.00 C ATOM 330 C GLY A 22 -9.373 1.698 -3.966 1.00 0.00 C ATOM 331 O GLY A 22 -10.378 1.175 -4.438 1.00 0.00 O ATOM 0 H GLY A 22 -7.785 3.216 -1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.036 1.621 -1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.809 3.244 -2.553 1.00 0.00 H new ATOM 335 N ASN A 23 -8.238 1.821 -4.645 1.00 0.00 N ATOM 336 CA ASN A 23 -8.105 1.332 -6.017 1.00 0.00 C ATOM 337 C ASN A 23 -7.992 -0.192 -6.059 1.00 0.00 C ATOM 338 O ASN A 23 -8.036 -0.793 -7.132 1.00 0.00 O ATOM 339 CB ASN A 23 -6.898 1.967 -6.723 1.00 0.00 C ATOM 340 CG ASN A 23 -5.637 1.988 -5.873 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.291 1.014 -5.212 1.00 0.00 O ATOM 342 ND2 ASN A 23 -4.931 3.109 -5.899 1.00 0.00 N ATOM 0 H ASN A 23 -7.395 2.255 -4.270 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.011 1.625 -6.548 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.697 1.419 -7.643 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.151 2.988 -7.009 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.069 3.182 -5.358 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.249 3.899 -6.460 1.00 0.00 H new ATOM 349 N GLY A 24 -7.855 -0.807 -4.891 1.00 0.00 N ATOM 350 CA GLY A 24 -7.744 -2.249 -4.815 1.00 0.00 C ATOM 351 C GLY A 24 -6.329 -2.739 -5.043 1.00 0.00 C ATOM 352 O GLY A 24 -6.120 -3.802 -5.628 1.00 0.00 O ATOM 0 H GLY A 24 -7.819 -0.329 -3.991 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.087 -2.585 -3.836 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.404 -2.700 -5.556 1.00 0.00 H new ATOM 356 N TYR A 25 -5.357 -1.971 -4.567 1.00 0.00 N ATOM 357 CA TYR A 25 -3.949 -2.331 -4.699 1.00 0.00 C ATOM 358 C TYR A 25 -3.180 -1.879 -3.470 1.00 0.00 C ATOM 359 O TYR A 25 -3.616 -0.982 -2.743 1.00 0.00 O ATOM 360 CB TYR A 25 -3.296 -1.708 -5.939 1.00 0.00 C ATOM 361 CG TYR A 25 -3.852 -2.186 -7.265 1.00 0.00 C ATOM 362 CD1 TYR A 25 -4.996 -1.620 -7.813 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.218 -3.199 -7.973 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.496 -2.054 -9.026 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.711 -3.636 -9.187 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.849 -3.062 -9.708 1.00 0.00 C ATOM 367 OH TYR A 25 -5.343 -3.496 -10.917 1.00 0.00 O ATOM 0 H TYR A 25 -5.519 -1.088 -4.082 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.912 -3.415 -4.803 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.408 -0.625 -5.885 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.227 -1.920 -5.913 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.503 -0.828 -7.282 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.325 -3.652 -7.568 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.389 -1.606 -9.437 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.206 -4.424 -9.725 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.770 -4.210 -11.267 1.00 0.00 H new ATOM 377 N CYS A 26 -2.037 -2.502 -3.250 1.00 0.00 N ATOM 378 CA CYS A 26 -1.184 -2.178 -2.111 1.00 0.00 C ATOM 379 C CYS A 26 -0.644 -0.754 -2.227 1.00 0.00 C ATOM 380 O CYS A 26 -0.246 -0.315 -3.306 1.00 0.00 O ATOM 381 CB CYS A 26 -0.009 -3.155 -2.018 1.00 0.00 C ATOM 382 SG CYS A 26 -0.475 -4.919 -1.982 1.00 0.00 S ATOM 0 H CYS A 26 -1.672 -3.243 -3.849 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.792 -2.260 -1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.652 -2.987 -2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.563 -2.927 -1.119 1.00 0.00 H new ATOM 387 N GLY A 27 -0.635 -0.036 -1.114 1.00 0.00 N ATOM 388 CA GLY A 27 -0.144 1.322 -1.116 1.00 0.00 C ATOM 389 C GLY A 27 0.513 1.693 0.195 1.00 0.00 C ATOM 390 O GLY A 27 0.152 1.148 1.244 1.00 0.00 O ATOM 0 H GLY A 27 -0.960 -0.373 -0.208 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.573 1.446 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.970 2.005 -1.313 1.00 0.00 H new ATOM 394 N SER A 28 1.476 2.608 0.119 1.00 0.00 N ATOM 395 CA SER A 28 2.232 3.082 1.277 1.00 0.00 C ATOM 396 C SER A 28 1.319 3.457 2.444 1.00 0.00 C ATOM 397 O SER A 28 0.254 4.059 2.253 1.00 0.00 O ATOM 398 CB SER A 28 3.065 4.296 0.867 1.00 0.00 C ATOM 399 OG SER A 28 3.671 4.092 -0.399 1.00 0.00 O ATOM 0 H SER A 28 1.757 3.047 -0.758 1.00 0.00 H new ATOM 0 HA SER A 28 2.878 2.271 1.614 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.431 5.182 0.832 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.834 4.484 1.616 1.00 0.00 H new ATOM 0 HG SER A 28 4.561 4.503 -0.406 1.00 0.00 H new ATOM 405 N GLY A 29 1.753 3.107 3.648 1.00 0.00 N ATOM 406 CA GLY A 29 0.995 3.412 4.839 1.00 0.00 C ATOM 407 C GLY A 29 1.355 4.770 5.397 1.00 0.00 C ATOM 408 O GLY A 29 1.075 5.798 4.782 1.00 0.00 O ATOM 0 H GLY A 29 2.628 2.611 3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.070 3.383 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.180 2.648 5.594 1.00 0.00 H new ATOM 412 N SER A 30 1.991 4.772 6.558 1.00 0.00 N ATOM 413 CA SER A 30 2.409 6.010 7.200 1.00 0.00 C ATOM 414 C SER A 30 3.779 6.446 6.685 1.00 0.00 C ATOM 415 O SER A 30 4.546 7.097 7.391 1.00 0.00 O ATOM 416 CB SER A 30 2.446 5.816 8.717 1.00 0.00 C ATOM 417 OG SER A 30 1.219 5.279 9.187 1.00 0.00 O ATOM 0 H SER A 30 2.230 3.927 7.077 1.00 0.00 H new ATOM 0 HA SER A 30 1.691 6.793 6.958 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.266 5.149 8.983 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.641 6.771 9.206 1.00 0.00 H new ATOM 0 HG SER A 30 1.264 5.161 10.159 1.00 0.00 H new ATOM 423 N ASP A 31 4.068 6.071 5.448 1.00 0.00 N ATOM 424 CA ASP A 31 5.334 6.400 4.807 1.00 0.00 C ATOM 425 C ASP A 31 5.345 7.857 4.380 1.00 0.00 C ATOM 426 O ASP A 31 6.238 8.620 4.741 1.00 0.00 O ATOM 427 CB ASP A 31 5.546 5.504 3.588 1.00 0.00 C ATOM 428 CG ASP A 31 5.466 4.031 3.929 1.00 0.00 C ATOM 429 OD1 ASP A 31 6.364 3.534 4.633 1.00 0.00 O ATOM 430 OD2 ASP A 31 4.486 3.379 3.506 1.00 0.00 O ATOM 0 H ASP A 31 3.433 5.531 4.860 1.00 0.00 H new ATOM 0 HA ASP A 31 6.141 6.236 5.521 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.796 5.740 2.833 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.520 5.719 3.148 1.00 0.00 H new ATOM 435 N GLY A 32 4.328 8.227 3.612 1.00 0.00 N ATOM 436 CA GLY A 32 4.191 9.590 3.134 1.00 0.00 C ATOM 437 C GLY A 32 5.376 10.067 2.313 1.00 0.00 C ATOM 438 O GLY A 32 5.786 11.219 2.429 1.00 0.00 O ATOM 0 H GLY A 32 3.585 7.597 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.287 9.665 2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.060 10.254 3.988 1.00 0.00 H new ATOM 442 N GLY A 33 5.923 9.194 1.473 1.00 0.00 N ATOM 443 CA GLY A 33 7.050 9.591 0.653 1.00 0.00 C ATOM 444 C GLY A 33 7.576 8.475 -0.223 1.00 0.00 C ATOM 445 O GLY A 33 7.670 8.629 -1.440 1.00 0.00 O ATOM 0 H GLY A 33 5.610 8.231 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.754 10.429 0.023 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.853 9.946 1.299 1.00 0.00 H new ATOM 449 N VAL A 34 7.924 7.350 0.385 1.00 0.00 N ATOM 450 CA VAL A 34 8.448 6.224 -0.362 1.00 0.00 C ATOM 451 C VAL A 34 7.345 5.520 -1.139 1.00 0.00 C ATOM 452 O VAL A 34 6.272 5.216 -0.611 1.00 0.00 O ATOM 453 CB VAL A 34 9.191 5.211 0.540 1.00 0.00 C ATOM 454 CG1 VAL A 34 10.441 5.845 1.132 1.00 0.00 C ATOM 455 CG2 VAL A 34 8.289 4.685 1.644 1.00 0.00 C ATOM 0 H VAL A 34 7.852 7.196 1.391 1.00 0.00 H new ATOM 0 HA VAL A 34 9.173 6.632 -1.066 1.00 0.00 H new ATOM 0 HB VAL A 34 9.485 4.365 -0.081 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.953 5.119 1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 34 11.106 6.158 0.327 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.161 6.713 1.729 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.843 3.976 2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.950 5.515 2.264 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.426 4.186 1.202 1.00 0.00 H new TER 465 VAL A 34