USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 289 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 Set 1.1: A 7 SER OG : rot -51:sc= -0.488 USER MOD Set 1.2: A 32 ASN : amide:sc= -0.328 K(o=-0.82,f=-3.4!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -138:sc= 0.303 (180deg=-0.217) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 11.538 5.499 -1.434 1.00 0.00 N ATOM 23 CA PHE A 2 10.504 5.378 -2.509 1.00 0.00 C ATOM 24 C PHE A 2 9.181 4.869 -1.923 1.00 0.00 C ATOM 25 O PHE A 2 9.164 4.125 -0.958 1.00 0.00 O ATOM 26 CB PHE A 2 11.076 4.368 -3.511 1.00 0.00 C ATOM 27 CG PHE A 2 10.777 4.827 -4.920 1.00 0.00 C ATOM 28 CD1 PHE A 2 11.430 5.950 -5.445 1.00 0.00 C ATOM 29 CD2 PHE A 2 9.848 4.130 -5.702 1.00 0.00 C ATOM 30 CE1 PHE A 2 11.153 6.375 -6.750 1.00 0.00 C ATOM 31 CE2 PHE A 2 9.572 4.555 -7.007 1.00 0.00 C ATOM 32 CZ PHE A 2 10.224 5.677 -7.531 1.00 0.00 C ATOM 0 HA PHE A 2 10.291 6.338 -2.980 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.152 4.271 -3.370 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.641 3.383 -3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.147 6.488 -4.843 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.344 3.264 -5.298 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.656 7.241 -7.154 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.856 4.017 -7.610 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.011 6.004 -8.538 1.00 0.00 H new ATOM 42 N GLU A 3 8.074 5.266 -2.502 1.00 0.00 N ATOM 43 CA GLU A 3 6.744 4.811 -1.985 1.00 0.00 C ATOM 44 C GLU A 3 6.512 3.337 -2.338 1.00 0.00 C ATOM 45 O GLU A 3 7.049 2.830 -3.306 1.00 0.00 O ATOM 46 CB GLU A 3 5.711 5.702 -2.681 1.00 0.00 C ATOM 47 CG GLU A 3 4.688 6.196 -1.655 1.00 0.00 C ATOM 48 CD GLU A 3 3.850 7.320 -2.269 1.00 0.00 C ATOM 49 OE1 GLU A 3 2.841 7.014 -2.884 1.00 0.00 O ATOM 50 OE2 GLU A 3 4.230 8.469 -2.113 1.00 0.00 O ATOM 0 H GLU A 3 8.033 5.886 -3.311 1.00 0.00 H new ATOM 0 HA GLU A 3 6.678 4.891 -0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.206 6.550 -3.154 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.209 5.145 -3.472 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.042 5.374 -1.345 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.198 6.555 -0.761 1.00 0.00 H new ATOM 57 N CYS A 4 5.719 2.647 -1.555 1.00 0.00 N ATOM 58 CA CYS A 4 5.455 1.202 -1.836 1.00 0.00 C ATOM 59 C CYS A 4 4.199 1.034 -2.696 1.00 0.00 C ATOM 60 O CYS A 4 3.198 1.691 -2.486 1.00 0.00 O ATOM 61 CB CYS A 4 5.249 0.556 -0.465 1.00 0.00 C ATOM 62 SG CYS A 4 6.370 -0.851 -0.294 1.00 0.00 S ATOM 0 H CYS A 4 5.244 3.022 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 4 6.276 0.744 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.437 1.284 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.215 0.228 -0.356 1.00 0.00 H new ATOM 67 N SER A 5 4.250 0.148 -3.658 1.00 0.00 N ATOM 68 CA SER A 5 3.066 -0.086 -4.539 1.00 0.00 C ATOM 69 C SER A 5 2.410 -1.439 -4.216 1.00 0.00 C ATOM 70 O SER A 5 1.234 -1.635 -4.459 1.00 0.00 O ATOM 71 CB SER A 5 3.622 -0.076 -5.965 1.00 0.00 C ATOM 72 OG SER A 5 4.495 -1.186 -6.144 1.00 0.00 O ATOM 0 H SER A 5 5.065 -0.426 -3.872 1.00 0.00 H new ATOM 0 HA SER A 5 2.295 0.672 -4.399 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.805 -0.123 -6.685 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.158 0.855 -6.151 1.00 0.00 H new ATOM 0 HG SER A 5 4.849 -1.180 -7.058 1.00 0.00 H new ATOM 78 N PHE A 6 3.159 -2.370 -3.666 1.00 0.00 N ATOM 79 CA PHE A 6 2.575 -3.706 -3.323 1.00 0.00 C ATOM 80 C PHE A 6 2.178 -3.765 -1.836 1.00 0.00 C ATOM 81 O PHE A 6 1.963 -4.831 -1.291 1.00 0.00 O ATOM 82 CB PHE A 6 3.693 -4.712 -3.624 1.00 0.00 C ATOM 83 CG PHE A 6 3.115 -6.106 -3.736 1.00 0.00 C ATOM 84 CD1 PHE A 6 2.339 -6.457 -4.849 1.00 0.00 C ATOM 85 CD2 PHE A 6 3.356 -7.048 -2.727 1.00 0.00 C ATOM 86 CE1 PHE A 6 1.805 -7.747 -4.951 1.00 0.00 C ATOM 87 CE2 PHE A 6 2.821 -8.338 -2.830 1.00 0.00 C ATOM 88 CZ PHE A 6 2.046 -8.687 -3.942 1.00 0.00 C ATOM 0 H PHE A 6 4.148 -2.260 -3.441 1.00 0.00 H new ATOM 0 HA PHE A 6 1.669 -3.914 -3.892 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.197 -4.442 -4.552 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.443 -4.682 -2.834 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.153 -5.732 -5.628 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.955 -6.779 -1.869 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.207 -8.017 -5.809 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.006 -9.063 -2.052 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.634 -9.682 -4.022 1.00 0.00 H new ATOM 98 N SER A 7 2.073 -2.634 -1.176 1.00 0.00 N ATOM 99 CA SER A 7 1.685 -2.642 0.268 1.00 0.00 C ATOM 100 C SER A 7 0.864 -1.393 0.608 1.00 0.00 C ATOM 101 O SER A 7 1.288 -0.275 0.376 1.00 0.00 O ATOM 102 CB SER A 7 3.006 -2.647 1.040 1.00 0.00 C ATOM 103 OG SER A 7 3.330 -3.982 1.405 1.00 0.00 O ATOM 0 H SER A 7 2.239 -1.710 -1.575 1.00 0.00 H new ATOM 0 HA SER A 7 1.066 -3.503 0.520 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.801 -2.222 0.427 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.923 -2.024 1.931 1.00 0.00 H new ATOM 0 HG SER A 7 2.560 -4.396 1.849 1.00 0.00 H new ATOM 109 N CYS A 8 -0.311 -1.583 1.154 1.00 0.00 N ATOM 110 CA CYS A 8 -1.185 -0.425 1.520 1.00 0.00 C ATOM 111 C CYS A 8 -1.593 -0.495 3.006 1.00 0.00 C ATOM 112 O CYS A 8 -2.333 0.342 3.490 1.00 0.00 O ATOM 113 CB CYS A 8 -2.409 -0.575 0.610 1.00 0.00 C ATOM 114 SG CYS A 8 -3.610 0.734 0.963 1.00 0.00 S ATOM 0 H CYS A 8 -0.706 -2.500 1.364 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.684 0.534 1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.103 -0.527 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.868 -1.552 0.763 1.00 0.00 H new ATOM 119 N GLU A 9 -1.114 -1.480 3.735 1.00 0.00 N ATOM 120 CA GLU A 9 -1.474 -1.597 5.182 1.00 0.00 C ATOM 121 C GLU A 9 -0.250 -1.309 6.060 1.00 0.00 C ATOM 122 O GLU A 9 -0.276 -0.429 6.900 1.00 0.00 O ATOM 123 CB GLU A 9 -1.937 -3.047 5.353 1.00 0.00 C ATOM 124 CG GLU A 9 -2.476 -3.260 6.770 1.00 0.00 C ATOM 125 CD GLU A 9 -3.909 -3.796 6.696 1.00 0.00 C ATOM 126 OE1 GLU A 9 -4.071 -4.961 6.365 1.00 0.00 O ATOM 127 OE2 GLU A 9 -4.821 -3.034 6.971 1.00 0.00 O ATOM 0 H GLU A 9 -0.489 -2.207 3.387 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.244 -0.885 5.478 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.711 -3.279 4.622 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.107 -3.727 5.165 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.841 -3.962 7.310 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.456 -2.321 7.323 1.00 0.00 H new ATOM 134 N ILE A 10 0.819 -2.046 5.872 1.00 0.00 N ATOM 135 CA ILE A 10 2.049 -1.818 6.694 1.00 0.00 C ATOM 136 C ILE A 10 3.145 -1.181 5.834 1.00 0.00 C ATOM 137 O ILE A 10 3.272 -1.475 4.658 1.00 0.00 O ATOM 138 CB ILE A 10 2.488 -3.212 7.169 1.00 0.00 C ATOM 139 CG1 ILE A 10 1.350 -3.881 7.949 1.00 0.00 C ATOM 140 CG2 ILE A 10 3.716 -3.086 8.078 1.00 0.00 C ATOM 141 CD1 ILE A 10 1.637 -5.378 8.089 1.00 0.00 C ATOM 0 H ILE A 10 0.892 -2.796 5.184 1.00 0.00 H new ATOM 0 HA ILE A 10 1.862 -1.146 7.531 1.00 0.00 H new ATOM 0 HB ILE A 10 2.737 -3.819 6.299 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.253 -3.425 8.934 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.402 -3.728 7.433 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.024 -4.077 8.413 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.532 -2.620 7.525 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.467 -2.472 8.943 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.828 -5.853 8.644 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.712 -5.828 7.099 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.576 -5.520 8.624 1.00 0.00 H new ATOM 153 N GLU A 11 3.942 -0.317 6.415 1.00 0.00 N ATOM 154 CA GLU A 11 5.043 0.338 5.637 1.00 0.00 C ATOM 155 C GLU A 11 6.016 -0.719 5.103 1.00 0.00 C ATOM 156 O GLU A 11 6.504 -0.615 3.996 1.00 0.00 O ATOM 157 CB GLU A 11 5.755 1.259 6.633 1.00 0.00 C ATOM 158 CG GLU A 11 5.492 2.720 6.261 1.00 0.00 C ATOM 159 CD GLU A 11 4.549 3.347 7.293 1.00 0.00 C ATOM 160 OE1 GLU A 11 3.368 3.044 7.251 1.00 0.00 O ATOM 161 OE2 GLU A 11 5.026 4.119 8.108 1.00 0.00 O ATOM 0 H GLU A 11 3.879 -0.037 7.394 1.00 0.00 H new ATOM 0 HA GLU A 11 4.661 0.888 4.777 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.400 1.061 7.644 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.826 1.059 6.627 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.431 3.273 6.227 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.051 2.780 5.266 1.00 0.00 H new ATOM 168 N LYS A 12 6.299 -1.735 5.882 1.00 0.00 N ATOM 169 CA LYS A 12 7.239 -2.800 5.419 1.00 0.00 C ATOM 170 C LYS A 12 6.533 -3.744 4.438 1.00 0.00 C ATOM 171 O LYS A 12 5.589 -4.428 4.788 1.00 0.00 O ATOM 172 CB LYS A 12 7.655 -3.551 6.688 1.00 0.00 C ATOM 173 CG LYS A 12 9.128 -3.955 6.587 1.00 0.00 C ATOM 174 CD LYS A 12 10.015 -2.711 6.704 1.00 0.00 C ATOM 175 CE LYS A 12 10.347 -2.451 8.178 1.00 0.00 C ATOM 176 NZ LYS A 12 11.611 -3.200 8.433 1.00 0.00 N ATOM 0 H LYS A 12 5.919 -1.871 6.819 1.00 0.00 H new ATOM 0 HA LYS A 12 8.100 -2.386 4.894 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.500 -2.920 7.563 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.033 -4.436 6.819 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.375 -4.665 7.376 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.313 -4.457 5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.933 -2.852 6.134 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.505 -1.847 6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.475 -1.386 8.371 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.545 -2.799 8.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.899 -3.068 9.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.458 -4.212 8.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.359 -2.843 7.805 1.00 0.00 H new ATOM 190 N GLU A 13 6.992 -3.784 3.212 1.00 0.00 N ATOM 191 CA GLU A 13 6.362 -4.682 2.196 1.00 0.00 C ATOM 192 C GLU A 13 6.954 -6.095 2.294 1.00 0.00 C ATOM 193 O GLU A 13 6.260 -7.077 2.107 1.00 0.00 O ATOM 194 CB GLU A 13 6.701 -4.044 0.844 1.00 0.00 C ATOM 195 CG GLU A 13 6.030 -4.830 -0.287 1.00 0.00 C ATOM 196 CD GLU A 13 7.095 -5.588 -1.086 1.00 0.00 C ATOM 197 OE1 GLU A 13 7.716 -4.976 -1.941 1.00 0.00 O ATOM 198 OE2 GLU A 13 7.270 -6.768 -0.829 1.00 0.00 O ATOM 0 H GLU A 13 7.778 -3.232 2.870 1.00 0.00 H new ATOM 0 HA GLU A 13 5.286 -4.783 2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.365 -3.007 0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.781 -4.031 0.699 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.302 -5.530 0.124 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.484 -4.151 -0.942 1.00 0.00 H new ATOM 205 N GLY A 14 8.229 -6.201 2.581 1.00 0.00 N ATOM 206 CA GLY A 14 8.872 -7.544 2.689 1.00 0.00 C ATOM 207 C GLY A 14 10.273 -7.492 2.070 1.00 0.00 C ATOM 208 O GLY A 14 11.220 -8.029 2.612 1.00 0.00 O ATOM 0 H GLY A 14 8.853 -5.411 2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.936 -7.845 3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.265 -8.292 2.178 1.00 0.00 H new ATOM 212 N ASP A 15 10.408 -6.843 0.939 1.00 0.00 N ATOM 213 CA ASP A 15 11.746 -6.747 0.277 1.00 0.00 C ATOM 214 C ASP A 15 12.570 -5.617 0.906 1.00 0.00 C ATOM 215 O ASP A 15 13.742 -5.780 1.189 1.00 0.00 O ATOM 216 CB ASP A 15 11.446 -6.434 -1.193 1.00 0.00 C ATOM 217 CG ASP A 15 10.959 -7.701 -1.903 1.00 0.00 C ATOM 218 OD1 ASP A 15 9.779 -7.998 -1.804 1.00 0.00 O ATOM 219 OD2 ASP A 15 11.774 -8.351 -2.536 1.00 0.00 O ATOM 0 H ASP A 15 9.648 -6.375 0.445 1.00 0.00 H new ATOM 0 HA ASP A 15 12.324 -7.664 0.388 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.688 -5.654 -1.261 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.342 -6.052 -1.683 1.00 0.00 H new ATOM 224 N LYS A 16 11.965 -4.474 1.121 1.00 0.00 N ATOM 225 CA LYS A 16 12.706 -3.325 1.727 1.00 0.00 C ATOM 226 C LYS A 16 11.742 -2.412 2.503 1.00 0.00 C ATOM 227 O LYS A 16 10.546 -2.440 2.274 1.00 0.00 O ATOM 228 CB LYS A 16 13.316 -2.575 0.535 1.00 0.00 C ATOM 229 CG LYS A 16 12.200 -2.000 -0.346 1.00 0.00 C ATOM 230 CD LYS A 16 12.812 -1.152 -1.461 1.00 0.00 C ATOM 231 CE LYS A 16 11.693 -0.490 -2.273 1.00 0.00 C ATOM 232 NZ LYS A 16 11.881 -0.980 -3.669 1.00 0.00 N ATOM 0 H LYS A 16 10.986 -4.287 0.902 1.00 0.00 H new ATOM 0 HA LYS A 16 13.465 -3.654 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.961 -1.771 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.941 -3.250 -0.049 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.608 -2.809 -0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.524 -1.394 0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.466 -0.391 -1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.427 -1.775 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.711 -0.765 -1.888 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.761 0.597 -2.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.150 -0.568 -4.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.821 -0.697 -4.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.804 -2.017 -3.686 1.00 0.00 H new ATOM 246 N PRO A 17 12.296 -1.622 3.395 1.00 0.00 N ATOM 247 CA PRO A 17 11.470 -0.686 4.200 1.00 0.00 C ATOM 248 C PRO A 17 11.009 0.490 3.329 1.00 0.00 C ATOM 249 O PRO A 17 11.752 1.422 3.081 1.00 0.00 O ATOM 250 CB PRO A 17 12.419 -0.222 5.303 1.00 0.00 C ATOM 251 CG PRO A 17 13.792 -0.397 4.736 1.00 0.00 C ATOM 252 CD PRO A 17 13.724 -1.525 3.736 1.00 0.00 C ATOM 0 HA PRO A 17 10.564 -1.141 4.600 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.233 0.818 5.571 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.289 -0.813 6.209 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.130 0.522 4.257 1.00 0.00 H new ATOM 0 HG3 PRO A 17 14.508 -0.626 5.526 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.330 -1.313 2.855 1.00 0.00 H new ATOM 0 HD3 PRO A 17 14.096 -2.457 4.162 1.00 0.00 H new ATOM 260 N CYS A 18 9.789 0.444 2.856 1.00 0.00 N ATOM 261 CA CYS A 18 9.268 1.550 1.991 1.00 0.00 C ATOM 262 C CYS A 18 8.231 2.388 2.752 1.00 0.00 C ATOM 263 O CYS A 18 7.816 2.040 3.842 1.00 0.00 O ATOM 264 CB CYS A 18 8.629 0.851 0.784 1.00 0.00 C ATOM 265 SG CYS A 18 7.457 -0.411 1.348 1.00 0.00 S ATOM 0 H CYS A 18 9.129 -0.313 3.031 1.00 0.00 H new ATOM 0 HA CYS A 18 10.057 2.238 1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.116 1.582 0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.402 0.392 0.168 1.00 0.00 H new ATOM 270 N LYS A 19 7.817 3.495 2.183 1.00 0.00 N ATOM 271 CA LYS A 19 6.812 4.368 2.869 1.00 0.00 C ATOM 272 C LYS A 19 5.389 3.840 2.642 1.00 0.00 C ATOM 273 O LYS A 19 5.164 2.963 1.829 1.00 0.00 O ATOM 274 CB LYS A 19 6.983 5.750 2.229 1.00 0.00 C ATOM 275 CG LYS A 19 6.788 6.836 3.291 1.00 0.00 C ATOM 276 CD LYS A 19 8.089 7.623 3.466 1.00 0.00 C ATOM 277 CE LYS A 19 7.991 8.504 4.717 1.00 0.00 C ATOM 278 NZ LYS A 19 8.567 7.682 5.820 1.00 0.00 N ATOM 0 H LYS A 19 8.132 3.832 1.273 1.00 0.00 H new ATOM 0 HA LYS A 19 6.964 4.395 3.948 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.975 5.836 1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.260 5.881 1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.982 7.508 2.995 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.495 6.384 4.238 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.932 6.937 3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.274 8.241 2.587 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.545 9.434 4.588 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.957 8.776 4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.533 8.221 6.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.015 6.807 5.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.555 7.444 5.597 1.00 0.00 H new ATOM 292 N LYS A 20 4.427 4.372 3.357 1.00 0.00 N ATOM 293 CA LYS A 20 3.015 3.904 3.190 1.00 0.00 C ATOM 294 C LYS A 20 2.384 4.533 1.942 1.00 0.00 C ATOM 295 O LYS A 20 2.729 5.630 1.543 1.00 0.00 O ATOM 296 CB LYS A 20 2.275 4.359 4.457 1.00 0.00 C ATOM 297 CG LYS A 20 2.153 5.891 4.486 1.00 0.00 C ATOM 298 CD LYS A 20 0.776 6.313 3.959 1.00 0.00 C ATOM 299 CE LYS A 20 -0.254 6.240 5.091 1.00 0.00 C ATOM 300 NZ LYS A 20 -1.433 7.007 4.595 1.00 0.00 N ATOM 0 H LYS A 20 4.559 5.110 4.049 1.00 0.00 H new ATOM 0 HA LYS A 20 2.962 2.823 3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.283 3.908 4.488 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.810 4.014 5.342 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.291 6.257 5.504 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.938 6.339 3.877 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.823 7.327 3.562 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.475 5.662 3.138 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.521 5.207 5.314 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.140 6.673 6.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.180 7.001 5.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.151 7.988 4.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.791 6.568 3.723 1.00 0.00 H new ATOM 314 N LYS A 21 1.458 3.840 1.328 1.00 0.00 N ATOM 315 CA LYS A 21 0.792 4.382 0.110 1.00 0.00 C ATOM 316 C LYS A 21 -0.725 4.197 0.209 1.00 0.00 C ATOM 317 O LYS A 21 -1.208 3.142 0.577 1.00 0.00 O ATOM 318 CB LYS A 21 1.358 3.562 -1.047 1.00 0.00 C ATOM 319 CG LYS A 21 1.285 4.388 -2.330 1.00 0.00 C ATOM 320 CD LYS A 21 0.220 3.801 -3.261 1.00 0.00 C ATOM 321 CE LYS A 21 0.887 2.875 -4.284 1.00 0.00 C ATOM 322 NZ LYS A 21 0.196 3.155 -5.574 1.00 0.00 N ATOM 0 H LYS A 21 1.135 2.918 1.621 1.00 0.00 H new ATOM 0 HA LYS A 21 0.973 5.449 -0.020 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.391 3.282 -0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.794 2.637 -1.163 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.044 5.424 -2.094 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.255 4.392 -2.827 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.519 3.248 -2.682 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.312 4.603 -3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.956 3.075 -4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.778 1.829 -3.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.601 2.556 -6.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.819 2.948 -5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.323 4.156 -5.826 1.00 0.00 H new ATOM 336 N LYS A 22 -1.477 5.216 -0.122 1.00 0.00 N ATOM 337 CA LYS A 22 -2.967 5.108 -0.054 1.00 0.00 C ATOM 338 C LYS A 22 -3.565 5.046 -1.466 1.00 0.00 C ATOM 339 O LYS A 22 -2.890 5.300 -2.448 1.00 0.00 O ATOM 340 CB LYS A 22 -3.428 6.372 0.686 1.00 0.00 C ATOM 341 CG LYS A 22 -3.270 7.601 -0.217 1.00 0.00 C ATOM 342 CD LYS A 22 -3.407 8.872 0.624 1.00 0.00 C ATOM 343 CE LYS A 22 -3.217 10.103 -0.269 1.00 0.00 C ATOM 344 NZ LYS A 22 -1.769 10.444 -0.163 1.00 0.00 N ATOM 0 H LYS A 22 -1.123 6.119 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.292 4.202 0.458 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.470 6.266 0.989 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.843 6.503 1.596 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.298 7.581 -0.710 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.026 7.588 -1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.388 8.902 1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.666 8.873 1.424 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.496 9.888 -1.300 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.842 10.931 0.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.565 11.278 -0.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.533 10.651 0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.198 9.640 -0.494 1.00 0.00 H new ATOM 358 N CYS A 23 -4.826 4.709 -1.571 1.00 0.00 N ATOM 359 CA CYS A 23 -5.476 4.626 -2.915 1.00 0.00 C ATOM 360 C CYS A 23 -6.334 5.875 -3.173 1.00 0.00 C ATOM 361 O CYS A 23 -6.245 6.858 -2.462 1.00 0.00 O ATOM 362 CB CYS A 23 -6.351 3.370 -2.853 1.00 0.00 C ATOM 363 SG CYS A 23 -5.299 1.896 -2.849 1.00 0.00 S ATOM 0 H CYS A 23 -5.434 4.487 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.747 4.575 -3.724 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.970 3.390 -1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.028 3.344 -3.707 1.00 0.00 H new ATOM 368 N LYS A 24 -7.161 5.839 -4.190 1.00 0.00 N ATOM 369 CA LYS A 24 -8.029 7.018 -4.509 1.00 0.00 C ATOM 370 C LYS A 24 -9.226 7.083 -3.548 1.00 0.00 C ATOM 371 O LYS A 24 -9.385 6.243 -2.681 1.00 0.00 O ATOM 372 CB LYS A 24 -8.506 6.779 -5.946 1.00 0.00 C ATOM 373 CG LYS A 24 -8.426 8.084 -6.744 1.00 0.00 C ATOM 374 CD LYS A 24 -9.829 8.495 -7.203 1.00 0.00 C ATOM 375 CE LYS A 24 -10.265 7.623 -8.386 1.00 0.00 C ATOM 376 NZ LYS A 24 -9.747 8.319 -9.599 1.00 0.00 N ATOM 0 H LYS A 24 -7.273 5.041 -4.816 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.493 7.962 -4.405 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.891 6.014 -6.420 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.531 6.407 -5.942 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.989 8.871 -6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.774 7.954 -7.608 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.536 8.388 -6.381 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.833 9.546 -7.493 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.855 6.616 -8.305 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.350 7.523 -8.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.008 7.778 -10.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.160 9.272 -9.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.711 8.393 -9.541 1.00 0.00 H new ATOM 390 N GLY A 25 -10.070 8.078 -3.702 1.00 0.00 N ATOM 391 CA GLY A 25 -11.261 8.210 -2.808 1.00 0.00 C ATOM 392 C GLY A 25 -12.197 7.012 -3.007 1.00 0.00 C ATOM 393 O GLY A 25 -12.686 6.437 -2.053 1.00 0.00 O ATOM 0 H GLY A 25 -9.982 8.805 -4.412 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.941 8.264 -1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -11.791 9.137 -3.027 1.00 0.00 H new ATOM 397 N GLY A 26 -12.442 6.630 -4.239 1.00 0.00 N ATOM 398 CA GLY A 26 -13.341 5.463 -4.503 1.00 0.00 C ATOM 399 C GLY A 26 -12.505 4.185 -4.649 1.00 0.00 C ATOM 400 O GLY A 26 -12.817 3.323 -5.449 1.00 0.00 O ATOM 0 H GLY A 26 -12.058 7.076 -5.072 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.055 5.350 -3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -13.919 5.636 -5.411 1.00 0.00 H new ATOM 404 N TRP A 27 -11.448 4.059 -3.882 1.00 0.00 N ATOM 405 CA TRP A 27 -10.585 2.843 -3.968 1.00 0.00 C ATOM 406 C TRP A 27 -10.185 2.391 -2.558 1.00 0.00 C ATOM 407 O TRP A 27 -9.710 3.179 -1.761 1.00 0.00 O ATOM 408 CB TRP A 27 -9.345 3.286 -4.752 1.00 0.00 C ATOM 409 CG TRP A 27 -9.586 3.142 -6.222 1.00 0.00 C ATOM 410 CD1 TRP A 27 -10.257 4.031 -6.992 1.00 0.00 C ATOM 411 CD2 TRP A 27 -9.164 2.069 -7.113 1.00 0.00 C ATOM 412 NE1 TRP A 27 -10.276 3.568 -8.295 1.00 0.00 N ATOM 413 CE2 TRP A 27 -9.615 2.363 -8.420 1.00 0.00 C ATOM 414 CE3 TRP A 27 -8.441 0.878 -6.913 1.00 0.00 C ATOM 415 CZ2 TRP A 27 -9.358 1.508 -9.493 1.00 0.00 C ATOM 416 CZ3 TRP A 27 -8.180 0.016 -7.990 1.00 0.00 C ATOM 417 CH2 TRP A 27 -8.638 0.330 -9.277 1.00 0.00 C ATOM 0 H TRP A 27 -11.146 4.752 -3.197 1.00 0.00 H new ATOM 0 HA TRP A 27 -11.094 2.007 -4.449 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -9.107 4.323 -4.515 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -8.485 2.685 -4.456 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -10.704 4.951 -6.645 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -10.724 4.058 -9.070 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -8.085 0.626 -5.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.713 1.755 -10.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.623 -0.895 -7.826 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -8.435 -0.338 -10.101 1.00 0.00 H new ATOM 428 N LYS A 28 -10.367 1.132 -2.249 1.00 0.00 N ATOM 429 CA LYS A 28 -9.993 0.628 -0.892 1.00 0.00 C ATOM 430 C LYS A 28 -9.075 -0.593 -1.021 1.00 0.00 C ATOM 431 O LYS A 28 -9.381 -1.540 -1.721 1.00 0.00 O ATOM 432 CB LYS A 28 -11.317 0.248 -0.221 1.00 0.00 C ATOM 433 CG LYS A 28 -11.800 1.410 0.654 1.00 0.00 C ATOM 434 CD LYS A 28 -10.982 1.456 1.950 1.00 0.00 C ATOM 435 CE LYS A 28 -11.816 0.893 3.106 1.00 0.00 C ATOM 436 NZ LYS A 28 -10.822 0.453 4.127 1.00 0.00 N ATOM 0 H LYS A 28 -10.759 0.431 -2.878 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.451 1.372 -0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.066 0.013 -0.977 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -11.185 -0.648 0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.697 2.351 0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.858 1.289 0.885 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.066 0.877 1.834 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.686 2.482 2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.488 1.649 3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.436 0.060 2.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.321 0.056 4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.200 -0.272 3.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.251 1.268 4.429 1.00 0.00 H new ATOM 450 N CYS A 29 -7.949 -0.572 -0.352 1.00 0.00 N ATOM 451 CA CYS A 29 -7.003 -1.726 -0.434 1.00 0.00 C ATOM 452 C CYS A 29 -7.226 -2.688 0.740 1.00 0.00 C ATOM 453 O CYS A 29 -7.602 -2.284 1.824 1.00 0.00 O ATOM 454 CB CYS A 29 -5.602 -1.105 -0.380 1.00 0.00 C ATOM 455 SG CYS A 29 -5.359 -0.251 1.200 1.00 0.00 S ATOM 0 H CYS A 29 -7.644 0.195 0.247 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.147 -2.310 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.847 -1.881 -0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.475 -0.404 -1.205 1.00 0.00 H new ATOM 460 N LYS A 30 -7.001 -3.961 0.525 1.00 0.00 N ATOM 461 CA LYS A 30 -7.206 -4.960 1.619 1.00 0.00 C ATOM 462 C LYS A 30 -5.890 -5.186 2.385 1.00 0.00 C ATOM 463 O LYS A 30 -5.360 -4.268 2.982 1.00 0.00 O ATOM 464 CB LYS A 30 -7.681 -6.235 0.908 1.00 0.00 C ATOM 465 CG LYS A 30 -8.991 -5.954 0.164 1.00 0.00 C ATOM 466 CD LYS A 30 -10.015 -7.043 0.492 1.00 0.00 C ATOM 467 CE LYS A 30 -11.402 -6.600 0.015 1.00 0.00 C ATOM 468 NZ LYS A 30 -11.811 -7.614 -0.999 1.00 0.00 N ATOM 0 H LYS A 30 -6.684 -4.352 -0.362 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.933 -4.630 2.361 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.920 -6.577 0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.828 -7.035 1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.381 -4.977 0.450 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.811 -5.923 -0.911 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.734 -7.979 0.009 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.031 -7.231 1.566 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.110 -6.564 0.843 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.368 -5.601 -0.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.753 -7.374 -1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.124 -7.621 -1.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.842 -8.555 -0.556 1.00 0.00 H new ATOM 482 N PHE A 31 -5.359 -6.389 2.380 1.00 0.00 N ATOM 483 CA PHE A 31 -4.081 -6.650 3.114 1.00 0.00 C ATOM 484 C PHE A 31 -2.942 -5.845 2.476 1.00 0.00 C ATOM 485 O PHE A 31 -2.368 -4.976 3.102 1.00 0.00 O ATOM 486 CB PHE A 31 -3.846 -8.162 2.990 1.00 0.00 C ATOM 487 CG PHE A 31 -4.934 -8.896 3.747 1.00 0.00 C ATOM 488 CD1 PHE A 31 -4.940 -8.892 5.148 1.00 0.00 C ATOM 489 CD2 PHE A 31 -5.944 -9.571 3.046 1.00 0.00 C ATOM 490 CE1 PHE A 31 -5.952 -9.561 5.847 1.00 0.00 C ATOM 491 CE2 PHE A 31 -6.955 -10.241 3.747 1.00 0.00 C ATOM 492 CZ PHE A 31 -6.960 -10.235 5.147 1.00 0.00 C ATOM 0 H PHE A 31 -5.756 -7.197 1.900 1.00 0.00 H new ATOM 0 HA PHE A 31 -4.125 -6.347 4.160 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.852 -8.459 1.941 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.867 -8.425 3.390 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -4.163 -8.372 5.689 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.942 -9.574 1.966 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.955 -9.557 6.927 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.731 -10.763 3.207 1.00 0.00 H new ATOM 0 HZ PHE A 31 -7.741 -10.750 5.687 1.00 0.00 H new ATOM 502 N ASN A 32 -2.628 -6.108 1.230 1.00 0.00 N ATOM 503 CA ASN A 32 -1.543 -5.338 0.544 1.00 0.00 C ATOM 504 C ASN A 32 -1.872 -5.187 -0.952 1.00 0.00 C ATOM 505 O ASN A 32 -1.002 -5.279 -1.799 1.00 0.00 O ATOM 506 CB ASN A 32 -0.264 -6.163 0.742 1.00 0.00 C ATOM 507 CG ASN A 32 0.342 -5.864 2.118 1.00 0.00 C ATOM 508 OD1 ASN A 32 0.459 -4.719 2.512 1.00 0.00 O ATOM 509 ND2 ASN A 32 0.738 -6.853 2.873 1.00 0.00 N ATOM 0 H ASN A 32 -3.077 -6.823 0.658 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.432 -4.332 0.950 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -0.490 -7.226 0.658 1.00 0.00 H new ATOM 0 HB3 ASN A 32 0.456 -5.927 -0.041 1.00 0.00 H new ATOM 0 HD21 ASN A 32 1.144 -6.664 3.790 1.00 0.00 H new ATOM 0 HD22 ASN A 32 0.642 -7.814 2.546 1.00 0.00 H new ATOM 516 N MET A 33 -3.127 -4.959 -1.279 1.00 0.00 N ATOM 517 CA MET A 33 -3.520 -4.806 -2.718 1.00 0.00 C ATOM 518 C MET A 33 -4.627 -3.750 -2.860 1.00 0.00 C ATOM 519 O MET A 33 -5.638 -3.809 -2.187 1.00 0.00 O ATOM 520 CB MET A 33 -4.039 -6.188 -3.136 1.00 0.00 C ATOM 521 CG MET A 33 -3.144 -6.767 -4.236 1.00 0.00 C ATOM 522 SD MET A 33 -3.621 -6.068 -5.837 1.00 0.00 S ATOM 523 CE MET A 33 -3.502 -7.596 -6.801 1.00 0.00 C ATOM 0 H MET A 33 -3.893 -4.873 -0.611 1.00 0.00 H new ATOM 0 HA MET A 33 -2.687 -4.476 -3.340 1.00 0.00 H new ATOM 0 HB2 MET A 33 -4.053 -6.857 -2.276 1.00 0.00 H new ATOM 0 HB3 MET A 33 -5.065 -6.108 -3.494 1.00 0.00 H new ATOM 0 HG2 MET A 33 -2.099 -6.540 -4.026 1.00 0.00 H new ATOM 0 HG3 MET A 33 -3.236 -7.853 -4.260 1.00 0.00 H new ATOM 0 HE1 MET A 33 -3.760 -7.392 -7.840 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.484 -7.981 -6.749 1.00 0.00 H new ATOM 0 HE3 MET A 33 -4.191 -8.337 -6.395 1.00 0.00 H new ATOM 533 N CYS A 34 -4.441 -2.787 -3.732 1.00 0.00 N ATOM 534 CA CYS A 34 -5.480 -1.722 -3.919 1.00 0.00 C ATOM 535 C CYS A 34 -6.602 -2.213 -4.848 1.00 0.00 C ATOM 536 O CYS A 34 -6.349 -2.744 -5.914 1.00 0.00 O ATOM 537 CB CYS A 34 -4.737 -0.542 -4.554 1.00 0.00 C ATOM 538 SG CYS A 34 -5.803 0.922 -4.546 1.00 0.00 S ATOM 0 H CYS A 34 -3.615 -2.692 -4.323 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.953 -1.448 -2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.819 -0.339 -4.003 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.448 -0.788 -5.576 1.00 0.00 H new ATOM 543 N VAL A 35 -7.839 -2.036 -4.445 1.00 0.00 N ATOM 544 CA VAL A 35 -8.989 -2.487 -5.294 1.00 0.00 C ATOM 545 C VAL A 35 -10.094 -1.419 -5.290 1.00 0.00 C ATOM 546 O VAL A 35 -10.363 -0.800 -4.278 1.00 0.00 O ATOM 547 CB VAL A 35 -9.486 -3.785 -4.637 1.00 0.00 C ATOM 548 CG1 VAL A 35 -10.711 -4.311 -5.390 1.00 0.00 C ATOM 549 CG2 VAL A 35 -8.378 -4.845 -4.680 1.00 0.00 C ATOM 0 H VAL A 35 -8.102 -1.598 -3.562 1.00 0.00 H new ATOM 0 HA VAL A 35 -8.702 -2.645 -6.334 1.00 0.00 H new ATOM 0 HB VAL A 35 -9.754 -3.577 -3.601 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.059 -5.231 -4.921 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -11.505 -3.565 -5.359 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -10.442 -4.512 -6.427 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -8.735 -5.763 -4.213 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.107 -5.046 -5.716 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -7.504 -4.480 -4.141 1.00 0.00 H new ATOM 559 N LYS A 36 -10.737 -1.199 -6.414 1.00 0.00 N ATOM 560 CA LYS A 36 -11.826 -0.170 -6.471 1.00 0.00 C ATOM 561 C LYS A 36 -13.003 -0.588 -5.579 1.00 0.00 C ATOM 562 O LYS A 36 -13.400 -1.739 -5.558 1.00 0.00 O ATOM 563 CB LYS A 36 -12.257 -0.116 -7.940 1.00 0.00 C ATOM 564 CG LYS A 36 -12.892 1.247 -8.239 1.00 0.00 C ATOM 565 CD LYS A 36 -14.224 1.048 -8.968 1.00 0.00 C ATOM 566 CE LYS A 36 -14.874 2.410 -9.239 1.00 0.00 C ATOM 567 NZ LYS A 36 -15.468 2.832 -7.937 1.00 0.00 N ATOM 0 H LYS A 36 -10.555 -1.686 -7.292 1.00 0.00 H new ATOM 0 HA LYS A 36 -11.487 0.802 -6.113 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -11.396 -0.278 -8.588 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -12.969 -0.914 -8.150 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -13.053 1.795 -7.311 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -12.218 1.847 -8.851 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -14.060 0.519 -9.907 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -14.890 0.430 -8.366 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -14.138 3.134 -9.588 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -15.638 2.334 -10.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -16.408 3.245 -8.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -15.558 2.005 -7.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -14.853 3.540 -7.488 1.00 0.00 H new ATOM 581 N VAL A 37 -13.558 0.341 -4.840 1.00 0.00 N ATOM 582 CA VAL A 37 -14.707 0.003 -3.942 1.00 0.00 C ATOM 583 C VAL A 37 -16.053 0.212 -4.667 1.00 0.00 C ATOM 584 O VAL A 37 -16.993 -0.495 -4.337 1.00 0.00 O ATOM 585 CB VAL A 37 -14.561 0.945 -2.733 1.00 0.00 C ATOM 586 CG1 VAL A 37 -15.132 2.331 -3.053 1.00 0.00 C ATOM 587 CG2 VAL A 37 -15.307 0.352 -1.534 1.00 0.00 C ATOM 588 OXT VAL A 37 -16.120 1.069 -5.538 1.00 0.00 O ATOM 0 H VAL A 37 -13.266 1.318 -4.819 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.696 -1.043 -3.636 1.00 0.00 H new ATOM 0 HB VAL A 37 -13.502 1.050 -2.499 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -15.019 2.981 -2.185 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -14.595 2.759 -3.899 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -16.189 2.240 -3.302 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -15.205 1.017 -0.677 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -16.362 0.239 -1.782 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -14.885 -0.623 -1.289 1.00 0.00 H new