USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 432 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 67 TYR OH : rot 112:sc= 1.03 USER MOD Set 1.2: A 68 HIS : no HE2:sc= -7.87! C(o=-6.8!,f=-8.6!) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0301 USER MOD Single : A 8 SER OG : rot 180:sc= -0.0352 USER MOD Single : A 11 ASN : amide:sc= -0.915 K(o=-0.91,f=-7.6!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 35 GLN : amide:sc= -0.385 K(o=-0.38,f=-2.6!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -170:sc= -1.97! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 146:sc= -0.17 (180deg=-1.09) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 58 THR OG1 : rot 170:sc= -1.63! USER MOD Single : A 60 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.016) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 11.566 3.145 0.076 1.00 0.00 N ATOM 48 CA CYS A 4 10.599 4.266 -0.115 1.00 0.00 C ATOM 49 C CYS A 4 9.584 3.866 -1.184 1.00 0.00 C ATOM 50 O CYS A 4 9.813 3.999 -2.370 1.00 0.00 O ATOM 51 CB CYS A 4 11.343 5.533 -0.518 1.00 0.00 C ATOM 52 SG CYS A 4 10.286 6.976 -0.258 1.00 0.00 S ATOM 0 HA CYS A 4 10.073 4.468 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.257 5.630 0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.640 5.473 -1.565 1.00 0.00 H new ATOM 57 N ASP A 5 8.470 3.349 -0.750 1.00 0.00 N ATOM 58 CA ASP A 5 7.412 2.890 -1.693 1.00 0.00 C ATOM 59 C ASP A 5 6.890 4.051 -2.548 1.00 0.00 C ATOM 60 O ASP A 5 6.382 3.843 -3.631 1.00 0.00 O ATOM 61 CB ASP A 5 6.257 2.289 -0.888 1.00 0.00 C ATOM 62 CG ASP A 5 5.342 1.497 -1.823 1.00 0.00 C ATOM 63 OD1 ASP A 5 5.614 0.326 -2.036 1.00 0.00 O ATOM 64 OD2 ASP A 5 4.384 2.073 -2.313 1.00 0.00 O ATOM 0 H ASP A 5 8.243 3.223 0.236 1.00 0.00 H new ATOM 0 HA ASP A 5 7.840 2.143 -2.361 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.646 1.638 -0.105 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.693 3.080 -0.394 1.00 0.00 H new ATOM 69 N CYS A 6 6.995 5.269 -2.085 1.00 0.00 N ATOM 70 CA CYS A 6 6.480 6.406 -2.908 1.00 0.00 C ATOM 71 C CYS A 6 7.498 7.550 -2.929 1.00 0.00 C ATOM 72 O CYS A 6 8.434 7.575 -2.159 1.00 0.00 O ATOM 73 CB CYS A 6 5.152 6.904 -2.327 1.00 0.00 C ATOM 74 SG CYS A 6 5.446 7.855 -0.814 1.00 0.00 S ATOM 0 H CYS A 6 7.408 5.525 -1.188 1.00 0.00 H new ATOM 0 HA CYS A 6 6.321 6.059 -3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.636 7.524 -3.060 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.501 6.057 -2.112 1.00 0.00 H new ATOM 79 N SER A 7 7.318 8.499 -3.807 1.00 0.00 N ATOM 80 CA SER A 7 8.274 9.641 -3.877 1.00 0.00 C ATOM 81 C SER A 7 7.535 10.947 -3.574 1.00 0.00 C ATOM 82 O SER A 7 8.053 12.025 -3.778 1.00 0.00 O ATOM 83 CB SER A 7 8.882 9.711 -5.280 1.00 0.00 C ATOM 84 OG SER A 7 8.201 10.702 -6.039 1.00 0.00 O ATOM 0 H SER A 7 6.551 8.533 -4.478 1.00 0.00 H new ATOM 0 HA SER A 7 9.067 9.496 -3.144 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.943 9.951 -5.217 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.803 8.742 -5.772 1.00 0.00 H new ATOM 0 HG SER A 7 8.589 10.750 -6.937 1.00 0.00 H new ATOM 90 N SER A 8 6.327 10.858 -3.086 1.00 0.00 N ATOM 91 CA SER A 8 5.561 12.097 -2.771 1.00 0.00 C ATOM 92 C SER A 8 5.033 12.018 -1.332 1.00 0.00 C ATOM 93 O SER A 8 4.493 11.006 -0.931 1.00 0.00 O ATOM 94 CB SER A 8 4.381 12.224 -3.736 1.00 0.00 C ATOM 95 OG SER A 8 4.129 10.961 -4.338 1.00 0.00 O ATOM 0 H SER A 8 5.839 9.983 -2.892 1.00 0.00 H new ATOM 0 HA SER A 8 6.213 12.964 -2.874 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.495 12.569 -3.202 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.601 12.968 -4.502 1.00 0.00 H new ATOM 0 HG SER A 8 3.372 11.038 -4.956 1.00 0.00 H new ATOM 101 N PRO A 9 5.201 13.090 -0.596 1.00 0.00 N ATOM 102 CA PRO A 9 4.747 13.167 0.803 1.00 0.00 C ATOM 103 C PRO A 9 3.237 13.418 0.864 1.00 0.00 C ATOM 104 O PRO A 9 2.594 13.153 1.860 1.00 0.00 O ATOM 105 CB PRO A 9 5.521 14.361 1.367 1.00 0.00 C ATOM 106 CG PRO A 9 5.922 15.233 0.153 1.00 0.00 C ATOM 107 CD PRO A 9 5.859 14.320 -1.086 1.00 0.00 C ATOM 0 HA PRO A 9 4.924 12.248 1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.906 14.928 2.066 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.403 14.029 1.915 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.245 16.080 0.044 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.925 15.641 0.283 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.290 14.782 -1.893 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.854 14.110 -1.478 1.00 0.00 H new ATOM 115 N GLU A 10 2.668 13.925 -0.195 1.00 0.00 N ATOM 116 CA GLU A 10 1.201 14.189 -0.200 1.00 0.00 C ATOM 117 C GLU A 10 0.462 12.902 -0.574 1.00 0.00 C ATOM 118 O GLU A 10 -0.722 12.763 -0.344 1.00 0.00 O ATOM 119 CB GLU A 10 0.879 15.278 -1.228 1.00 0.00 C ATOM 120 CG GLU A 10 0.691 16.620 -0.514 1.00 0.00 C ATOM 121 CD GLU A 10 2.052 17.288 -0.310 1.00 0.00 C ATOM 122 OE1 GLU A 10 3.001 16.578 -0.019 1.00 0.00 O ATOM 123 OE2 GLU A 10 2.122 18.498 -0.450 1.00 0.00 O ATOM 0 H GLU A 10 3.156 14.168 -1.057 1.00 0.00 H new ATOM 0 HA GLU A 10 0.885 14.522 0.789 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.685 15.353 -1.958 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.025 15.017 -1.778 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.041 17.268 -1.102 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.202 16.466 0.448 1.00 0.00 H new ATOM 130 N ASN A 11 1.160 11.961 -1.149 1.00 0.00 N ATOM 131 CA ASN A 11 0.511 10.681 -1.541 1.00 0.00 C ATOM 132 C ASN A 11 -0.054 9.991 -0.290 1.00 0.00 C ATOM 133 O ASN A 11 0.694 9.592 0.580 1.00 0.00 O ATOM 134 CB ASN A 11 1.554 9.772 -2.195 1.00 0.00 C ATOM 135 CG ASN A 11 0.856 8.748 -3.091 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.357 8.690 -3.136 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.576 7.932 -3.811 1.00 0.00 N ATOM 0 H ASN A 11 2.155 12.025 -1.364 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.299 10.878 -2.243 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.252 10.368 -2.783 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.137 9.261 -1.429 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.121 7.245 -4.412 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.594 7.981 -3.773 1.00 0.00 H new ATOM 144 N PRO A 12 -1.360 9.873 -0.232 1.00 0.00 N ATOM 145 CA PRO A 12 -2.048 9.237 0.906 1.00 0.00 C ATOM 146 C PRO A 12 -1.941 7.712 0.812 1.00 0.00 C ATOM 147 O PRO A 12 -2.477 6.990 1.630 1.00 0.00 O ATOM 148 CB PRO A 12 -3.500 9.695 0.751 1.00 0.00 C ATOM 149 CG PRO A 12 -3.679 10.078 -0.738 1.00 0.00 C ATOM 150 CD PRO A 12 -2.269 10.357 -1.291 1.00 0.00 C ATOM 0 HA PRO A 12 -1.622 9.511 1.871 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.190 8.900 1.034 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.711 10.546 1.399 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.160 9.271 -1.291 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.316 10.957 -0.839 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.099 9.832 -2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.121 11.419 -1.487 1.00 0.00 H new ATOM 158 N CYS A 13 -1.251 7.217 -0.179 1.00 0.00 N ATOM 159 CA CYS A 13 -1.108 5.740 -0.324 1.00 0.00 C ATOM 160 C CYS A 13 0.305 5.324 0.076 1.00 0.00 C ATOM 161 O CYS A 13 0.824 4.334 -0.386 1.00 0.00 O ATOM 162 CB CYS A 13 -1.358 5.339 -1.780 1.00 0.00 C ATOM 163 SG CYS A 13 -2.743 6.291 -2.454 1.00 0.00 S ATOM 0 H CYS A 13 -0.780 7.771 -0.894 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.834 5.243 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.461 5.516 -2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.575 4.273 -1.840 1.00 0.00 H new ATOM 168 N CYS A 14 0.938 6.067 0.934 1.00 0.00 N ATOM 169 CA CYS A 14 2.315 5.691 1.348 1.00 0.00 C ATOM 170 C CYS A 14 2.704 6.463 2.606 1.00 0.00 C ATOM 171 O CYS A 14 1.871 6.825 3.415 1.00 0.00 O ATOM 172 CB CYS A 14 3.295 6.004 0.209 1.00 0.00 C ATOM 173 SG CYS A 14 3.678 7.776 0.162 1.00 0.00 S ATOM 0 H CYS A 14 0.566 6.913 1.365 1.00 0.00 H new ATOM 0 HA CYS A 14 2.352 4.624 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.213 5.432 0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.864 5.695 -0.743 1.00 0.00 H new ATOM 178 N ASP A 15 3.965 6.711 2.772 1.00 0.00 N ATOM 179 CA ASP A 15 4.437 7.457 3.971 1.00 0.00 C ATOM 180 C ASP A 15 5.693 8.252 3.618 1.00 0.00 C ATOM 181 O ASP A 15 6.692 7.700 3.200 1.00 0.00 O ATOM 182 CB ASP A 15 4.759 6.472 5.087 1.00 0.00 C ATOM 183 CG ASP A 15 4.710 7.190 6.436 1.00 0.00 C ATOM 184 OD1 ASP A 15 4.635 8.409 6.435 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.747 6.512 7.449 1.00 0.00 O ATOM 0 H ASP A 15 4.700 6.428 2.124 1.00 0.00 H new ATOM 0 HA ASP A 15 3.656 8.141 4.302 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.045 5.649 5.076 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.747 6.039 4.930 1.00 0.00 H new ATOM 190 N ALA A 16 5.651 9.547 3.779 1.00 0.00 N ATOM 191 CA ALA A 16 6.838 10.379 3.455 1.00 0.00 C ATOM 192 C ALA A 16 7.823 10.349 4.626 1.00 0.00 C ATOM 193 O ALA A 16 8.956 10.770 4.507 1.00 0.00 O ATOM 194 CB ALA A 16 6.394 11.821 3.201 1.00 0.00 C ATOM 0 H ALA A 16 4.841 10.063 4.122 1.00 0.00 H new ATOM 0 HA ALA A 16 7.324 9.983 2.563 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.264 12.433 2.963 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.694 11.844 2.365 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.907 12.214 4.093 1.00 0.00 H new ATOM 200 N ALA A 17 7.401 9.851 5.758 1.00 0.00 N ATOM 201 CA ALA A 17 8.317 9.793 6.933 1.00 0.00 C ATOM 202 C ALA A 17 9.020 8.436 6.953 1.00 0.00 C ATOM 203 O ALA A 17 10.216 8.346 7.147 1.00 0.00 O ATOM 204 CB ALA A 17 7.510 9.973 8.221 1.00 0.00 C ATOM 0 H ALA A 17 6.464 9.483 5.919 1.00 0.00 H new ATOM 0 HA ALA A 17 9.059 10.589 6.861 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.180 9.930 9.079 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.005 10.939 8.202 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.769 9.178 8.300 1.00 0.00 H new ATOM 210 N THR A 18 8.285 7.380 6.745 1.00 0.00 N ATOM 211 CA THR A 18 8.904 6.026 6.741 1.00 0.00 C ATOM 212 C THR A 18 9.216 5.628 5.292 1.00 0.00 C ATOM 213 O THR A 18 9.853 4.625 5.036 1.00 0.00 O ATOM 214 CB THR A 18 7.928 5.031 7.401 1.00 0.00 C ATOM 215 OG1 THR A 18 8.517 4.522 8.589 1.00 0.00 O ATOM 216 CG2 THR A 18 7.595 3.861 6.466 1.00 0.00 C ATOM 0 H THR A 18 7.279 7.397 6.577 1.00 0.00 H new ATOM 0 HA THR A 18 9.836 6.021 7.307 1.00 0.00 H new ATOM 0 HB THR A 18 7.002 5.561 7.625 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.901 3.890 9.015 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.905 3.181 6.966 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.133 4.243 5.556 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.510 3.327 6.212 1.00 0.00 H new ATOM 224 N CYS A 19 8.762 6.404 4.345 1.00 0.00 N ATOM 225 CA CYS A 19 9.023 6.068 2.919 1.00 0.00 C ATOM 226 C CYS A 19 8.535 4.644 2.637 1.00 0.00 C ATOM 227 O CYS A 19 9.310 3.722 2.504 1.00 0.00 O ATOM 228 CB CYS A 19 10.518 6.188 2.629 1.00 0.00 C ATOM 229 SG CYS A 19 10.804 7.628 1.576 1.00 0.00 S ATOM 0 H CYS A 19 8.222 7.256 4.499 1.00 0.00 H new ATOM 0 HA CYS A 19 8.486 6.761 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.075 6.287 3.561 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.879 5.285 2.137 1.00 0.00 H new ATOM 234 N LYS A 20 7.243 4.468 2.545 1.00 0.00 N ATOM 235 CA LYS A 20 6.674 3.116 2.261 1.00 0.00 C ATOM 236 C LYS A 20 5.152 3.198 2.228 1.00 0.00 C ATOM 237 O LYS A 20 4.554 4.156 2.674 1.00 0.00 O ATOM 238 CB LYS A 20 7.110 2.111 3.327 1.00 0.00 C ATOM 239 CG LYS A 20 8.380 1.389 2.864 1.00 0.00 C ATOM 240 CD LYS A 20 8.206 -0.120 3.045 1.00 0.00 C ATOM 241 CE LYS A 20 9.546 -0.818 2.802 1.00 0.00 C ATOM 242 NZ LYS A 20 9.309 -2.137 2.150 1.00 0.00 N ATOM 0 H LYS A 20 6.551 5.209 2.655 1.00 0.00 H new ATOM 0 HA LYS A 20 7.045 2.779 1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.295 2.624 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.314 1.389 3.507 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.581 1.619 1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.239 1.738 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.847 -0.338 4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.456 -0.497 2.350 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.182 -0.197 2.171 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.072 -0.957 3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.220 -2.611 1.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.718 -2.729 2.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.824 -1.993 1.241 1.00 0.00 H new ATOM 256 N LEU A 21 4.527 2.195 1.686 1.00 0.00 N ATOM 257 CA LEU A 21 3.043 2.190 1.597 1.00 0.00 C ATOM 258 C LEU A 21 2.422 2.528 2.935 1.00 0.00 C ATOM 259 O LEU A 21 2.870 2.080 3.972 1.00 0.00 O ATOM 260 CB LEU A 21 2.555 0.793 1.231 1.00 0.00 C ATOM 261 CG LEU A 21 1.389 0.892 0.256 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.222 1.603 0.925 1.00 0.00 C ATOM 263 CD2 LEU A 21 1.812 1.673 -0.979 1.00 0.00 C ATOM 0 H LEU A 21 4.984 1.370 1.297 1.00 0.00 H new ATOM 0 HA LEU A 21 2.757 2.926 0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.367 0.220 0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.245 0.259 2.129 1.00 0.00 H new ATOM 0 HG LEU A 21 1.086 -0.113 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.611 1.673 0.225 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.090 1.041 1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.530 2.605 1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.973 1.740 -1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.122 2.676 -0.687 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.644 1.163 -1.465 1.00 0.00 H new ATOM 275 N ARG A 22 1.343 3.246 2.916 1.00 0.00 N ATOM 276 CA ARG A 22 0.649 3.519 4.185 1.00 0.00 C ATOM 277 C ARG A 22 -0.090 2.226 4.517 1.00 0.00 C ATOM 278 O ARG A 22 -0.993 1.846 3.801 1.00 0.00 O ATOM 279 CB ARG A 22 -0.352 4.664 4.002 1.00 0.00 C ATOM 280 CG ARG A 22 -1.327 4.314 2.876 1.00 0.00 C ATOM 281 CD ARG A 22 -2.661 3.867 3.478 1.00 0.00 C ATOM 282 NE ARG A 22 -3.475 5.067 3.824 1.00 0.00 N ATOM 283 CZ ARG A 22 -4.027 5.162 5.003 1.00 0.00 C ATOM 284 NH1 ARG A 22 -5.119 4.496 5.268 1.00 0.00 N ATOM 285 NH2 ARG A 22 -3.489 5.922 5.918 1.00 0.00 N ATOM 0 H ARG A 22 0.917 3.651 2.082 1.00 0.00 H new ATOM 0 HA ARG A 22 1.339 3.814 4.976 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.898 4.836 4.930 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.176 5.588 3.767 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.479 5.179 2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.912 3.521 2.254 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.201 3.240 2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.487 3.263 4.369 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.600 5.813 3.140 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.540 3.902 4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.551 4.570 6.189 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.636 6.442 5.712 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.921 5.995 6.839 1.00 0.00 H new ATOM 299 N PRO A 23 0.321 1.566 5.563 1.00 0.00 N ATOM 300 CA PRO A 23 -0.289 0.290 5.958 1.00 0.00 C ATOM 301 C PRO A 23 -1.771 0.482 6.259 1.00 0.00 C ATOM 302 O PRO A 23 -2.186 0.702 7.380 1.00 0.00 O ATOM 303 CB PRO A 23 0.536 -0.151 7.174 1.00 0.00 C ATOM 304 CG PRO A 23 1.228 1.127 7.697 1.00 0.00 C ATOM 305 CD PRO A 23 1.384 2.037 6.464 1.00 0.00 C ATOM 0 HA PRO A 23 -0.268 -0.473 5.180 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.101 -0.592 7.940 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.270 -0.907 6.896 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.630 1.610 8.470 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.196 0.897 8.141 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.258 3.089 6.721 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.370 1.936 6.011 1.00 0.00 H new ATOM 313 N GLY A 24 -2.559 0.401 5.225 1.00 0.00 N ATOM 314 CA GLY A 24 -4.029 0.574 5.344 1.00 0.00 C ATOM 315 C GLY A 24 -4.622 0.437 3.941 1.00 0.00 C ATOM 316 O GLY A 24 -5.713 -0.064 3.757 1.00 0.00 O ATOM 0 H GLY A 24 -2.234 0.217 4.276 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.451 -0.176 6.013 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.267 1.550 5.768 1.00 0.00 H new ATOM 320 N ALA A 25 -3.888 0.871 2.944 1.00 0.00 N ATOM 321 CA ALA A 25 -4.370 0.762 1.547 1.00 0.00 C ATOM 322 C ALA A 25 -3.873 -0.557 0.960 1.00 0.00 C ATOM 323 O ALA A 25 -3.210 -1.328 1.625 1.00 0.00 O ATOM 324 CB ALA A 25 -3.810 1.927 0.728 1.00 0.00 C ATOM 0 H ALA A 25 -2.968 1.299 3.048 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.459 0.793 1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.162 1.851 -0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.148 2.870 1.158 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.721 1.891 0.742 1.00 0.00 H new ATOM 330 N GLN A 26 -4.176 -0.826 -0.277 1.00 0.00 N ATOM 331 CA GLN A 26 -3.703 -2.095 -0.889 1.00 0.00 C ATOM 332 C GLN A 26 -2.454 -1.821 -1.727 1.00 0.00 C ATOM 333 O GLN A 26 -1.861 -2.722 -2.289 1.00 0.00 O ATOM 334 CB GLN A 26 -4.797 -2.682 -1.769 1.00 0.00 C ATOM 335 CG GLN A 26 -6.160 -2.440 -1.122 1.00 0.00 C ATOM 336 CD GLN A 26 -7.011 -3.708 -1.228 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.688 -4.719 -0.639 1.00 0.00 O ATOM 338 NE2 GLN A 26 -8.091 -3.695 -1.960 1.00 0.00 N ATOM 0 H GLN A 26 -4.728 -0.225 -0.888 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.460 -2.808 -0.101 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.766 -2.225 -2.758 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.633 -3.751 -1.906 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.033 -2.162 -0.076 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.665 -1.609 -1.614 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.362 -2.845 -2.455 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.665 -4.535 -2.038 1.00 0.00 H new ATOM 347 N CYS A 27 -2.044 -0.583 -1.814 1.00 0.00 N ATOM 348 CA CYS A 27 -0.830 -0.258 -2.610 1.00 0.00 C ATOM 349 C CYS A 27 -0.560 1.246 -2.561 1.00 0.00 C ATOM 350 O CYS A 27 -1.199 1.978 -1.831 1.00 0.00 O ATOM 351 CB CYS A 27 -1.037 -0.689 -4.057 1.00 0.00 C ATOM 352 SG CYS A 27 -2.529 0.088 -4.719 1.00 0.00 S ATOM 0 H CYS A 27 -2.498 0.214 -1.368 1.00 0.00 H new ATOM 0 HA CYS A 27 0.024 -0.789 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.172 -0.407 -4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.125 -1.774 -4.114 1.00 0.00 H new ATOM 357 N GLY A 28 0.391 1.712 -3.326 1.00 0.00 N ATOM 358 CA GLY A 28 0.709 3.168 -3.316 1.00 0.00 C ATOM 359 C GLY A 28 0.786 3.711 -4.741 1.00 0.00 C ATOM 360 O GLY A 28 0.622 4.892 -4.970 1.00 0.00 O ATOM 0 H GLY A 28 0.960 1.147 -3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.054 3.709 -2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.658 3.335 -2.806 1.00 0.00 H new ATOM 364 N GLU A 29 1.042 2.873 -5.707 1.00 0.00 N ATOM 365 CA GLU A 29 1.130 3.377 -7.101 1.00 0.00 C ATOM 366 C GLU A 29 1.355 2.212 -8.067 1.00 0.00 C ATOM 367 O GLU A 29 2.169 1.342 -7.830 1.00 0.00 O ATOM 368 CB GLU A 29 2.293 4.366 -7.195 1.00 0.00 C ATOM 369 CG GLU A 29 3.594 3.666 -6.795 1.00 0.00 C ATOM 370 CD GLU A 29 4.225 3.011 -8.025 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.377 3.694 -9.024 1.00 0.00 O ATOM 372 OE2 GLU A 29 4.547 1.837 -7.946 1.00 0.00 O ATOM 0 H GLU A 29 1.192 1.871 -5.591 1.00 0.00 H new ATOM 0 HA GLU A 29 0.199 3.876 -7.371 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.374 4.753 -8.211 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.112 5.220 -6.542 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.286 4.386 -6.359 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.394 2.913 -6.032 1.00 0.00 H new ATOM 379 N GLY A 30 0.638 2.195 -9.155 1.00 0.00 N ATOM 380 CA GLY A 30 0.798 1.097 -10.146 1.00 0.00 C ATOM 381 C GLY A 30 -0.163 1.330 -11.313 1.00 0.00 C ATOM 382 O GLY A 30 -0.946 2.258 -11.306 1.00 0.00 O ATOM 0 H GLY A 30 -0.057 2.900 -9.401 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.826 1.063 -10.507 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.593 0.135 -9.677 1.00 0.00 H new ATOM 386 N LEU A 31 -0.109 0.500 -12.320 1.00 0.00 N ATOM 387 CA LEU A 31 -1.021 0.687 -13.482 1.00 0.00 C ATOM 388 C LEU A 31 -2.438 0.266 -13.099 1.00 0.00 C ATOM 389 O LEU A 31 -3.411 0.827 -13.564 1.00 0.00 O ATOM 390 CB LEU A 31 -0.544 -0.165 -14.654 1.00 0.00 C ATOM 391 CG LEU A 31 -0.069 0.746 -15.784 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.233 -0.095 -17.025 1.00 0.00 C ATOM 393 CD2 LEU A 31 -1.164 1.763 -16.109 1.00 0.00 C ATOM 0 H LEU A 31 0.525 -0.296 -12.387 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.018 1.738 -13.770 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.267 -0.820 -14.335 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.353 -0.806 -15.005 1.00 0.00 H new ATOM 0 HG LEU A 31 0.835 1.271 -15.474 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.572 0.555 -17.831 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.012 -0.821 -16.792 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.670 -0.620 -17.337 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.828 2.415 -16.915 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.067 1.238 -16.420 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.379 2.362 -15.224 1.00 0.00 H new ATOM 405 N CYS A 32 -2.565 -0.725 -12.262 1.00 0.00 N ATOM 406 CA CYS A 32 -3.919 -1.189 -11.859 1.00 0.00 C ATOM 407 C CYS A 32 -4.114 -0.991 -10.356 1.00 0.00 C ATOM 408 O CYS A 32 -4.393 -1.925 -9.631 1.00 0.00 O ATOM 409 CB CYS A 32 -4.068 -2.673 -12.202 1.00 0.00 C ATOM 410 SG CYS A 32 -3.246 -3.013 -13.778 1.00 0.00 S ATOM 0 H CYS A 32 -1.788 -1.234 -11.840 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.671 -0.610 -12.395 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.632 -3.285 -11.413 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.123 -2.939 -12.265 1.00 0.00 H new ATOM 415 N CYS A 33 -3.978 0.215 -9.880 1.00 0.00 N ATOM 416 CA CYS A 33 -4.167 0.463 -8.423 1.00 0.00 C ATOM 417 C CYS A 33 -4.810 1.834 -8.216 1.00 0.00 C ATOM 418 O CYS A 33 -4.162 2.857 -8.308 1.00 0.00 O ATOM 419 CB CYS A 33 -2.815 0.410 -7.707 1.00 0.00 C ATOM 420 SG CYS A 33 -2.857 -0.892 -6.452 1.00 0.00 S ATOM 0 H CYS A 33 -3.745 1.038 -10.435 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.819 -0.306 -8.009 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.018 0.215 -8.424 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.598 1.372 -7.243 1.00 0.00 H new ATOM 425 N GLU A 34 -6.084 1.859 -7.938 1.00 0.00 N ATOM 426 CA GLU A 34 -6.780 3.158 -7.723 1.00 0.00 C ATOM 427 C GLU A 34 -6.131 3.898 -6.553 1.00 0.00 C ATOM 428 O GLU A 34 -5.034 3.576 -6.137 1.00 0.00 O ATOM 429 CB GLU A 34 -8.251 2.894 -7.417 1.00 0.00 C ATOM 430 CG GLU A 34 -9.099 4.054 -7.942 1.00 0.00 C ATOM 431 CD GLU A 34 -9.983 3.568 -9.093 1.00 0.00 C ATOM 432 OE1 GLU A 34 -9.833 2.424 -9.490 1.00 0.00 O ATOM 433 OE2 GLU A 34 -10.798 4.348 -9.557 1.00 0.00 O ATOM 0 H GLU A 34 -6.675 1.032 -7.850 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.701 3.771 -8.621 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.568 1.960 -7.880 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.395 2.782 -6.342 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.718 4.456 -7.140 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.454 4.863 -8.283 1.00 0.00 H new ATOM 440 N GLN A 35 -6.791 4.890 -6.015 1.00 0.00 N ATOM 441 CA GLN A 35 -6.195 5.642 -4.878 1.00 0.00 C ATOM 442 C GLN A 35 -5.886 4.663 -3.748 1.00 0.00 C ATOM 443 O GLN A 35 -6.726 4.355 -2.926 1.00 0.00 O ATOM 444 CB GLN A 35 -7.187 6.698 -4.386 1.00 0.00 C ATOM 445 CG GLN A 35 -7.664 7.541 -5.571 1.00 0.00 C ATOM 446 CD GLN A 35 -9.190 7.661 -5.533 1.00 0.00 C ATOM 447 OE1 GLN A 35 -9.862 6.821 -4.968 1.00 0.00 O ATOM 448 NE2 GLN A 35 -9.767 8.676 -6.117 1.00 0.00 N ATOM 0 H GLN A 35 -7.713 5.209 -6.314 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.278 6.136 -5.200 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.037 6.217 -3.903 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.715 7.336 -3.639 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.210 8.531 -5.532 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.348 7.082 -6.508 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.202 9.381 -6.591 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.783 8.765 -6.099 1.00 0.00 H new ATOM 457 N CYS A 36 -4.682 4.159 -3.716 1.00 0.00 N ATOM 458 CA CYS A 36 -4.302 3.181 -2.657 1.00 0.00 C ATOM 459 C CYS A 36 -5.377 2.096 -2.579 1.00 0.00 C ATOM 460 O CYS A 36 -5.969 1.861 -1.545 1.00 0.00 O ATOM 461 CB CYS A 36 -4.163 3.862 -1.285 1.00 0.00 C ATOM 462 SG CYS A 36 -4.357 5.664 -1.410 1.00 0.00 S ATOM 0 H CYS A 36 -3.942 4.384 -4.381 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.336 2.747 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.912 3.461 -0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.187 3.629 -0.860 1.00 0.00 H new ATOM 467 N LYS A 37 -5.631 1.435 -3.676 1.00 0.00 N ATOM 468 CA LYS A 37 -6.666 0.362 -3.691 1.00 0.00 C ATOM 469 C LYS A 37 -6.426 -0.560 -4.891 1.00 0.00 C ATOM 470 O LYS A 37 -6.363 -0.115 -6.021 1.00 0.00 O ATOM 471 CB LYS A 37 -8.053 0.998 -3.809 1.00 0.00 C ATOM 472 CG LYS A 37 -9.074 0.146 -3.054 1.00 0.00 C ATOM 473 CD LYS A 37 -9.784 1.009 -2.010 1.00 0.00 C ATOM 474 CE LYS A 37 -9.043 0.907 -0.675 1.00 0.00 C ATOM 475 NZ LYS A 37 -9.950 0.323 0.354 1.00 0.00 N ATOM 0 H LYS A 37 -5.163 1.594 -4.568 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.606 -0.216 -2.769 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.036 2.009 -3.402 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.338 1.081 -4.858 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.800 -0.273 -3.750 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.576 -0.694 -2.570 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.817 2.047 -2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.816 0.680 -1.891 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.155 0.286 -0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.704 1.894 -0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.447 0.254 1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.785 0.933 0.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.252 -0.625 0.052 1.00 0.00 H new ATOM 489 N PHE A 38 -6.291 -1.840 -4.662 1.00 0.00 N ATOM 490 CA PHE A 38 -6.056 -2.776 -5.801 1.00 0.00 C ATOM 491 C PHE A 38 -7.184 -2.631 -6.823 1.00 0.00 C ATOM 492 O PHE A 38 -8.330 -2.925 -6.541 1.00 0.00 O ATOM 493 CB PHE A 38 -6.036 -4.223 -5.293 1.00 0.00 C ATOM 494 CG PHE A 38 -4.686 -4.556 -4.696 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.507 -4.080 -5.286 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.618 -5.355 -3.547 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.264 -4.402 -4.725 1.00 0.00 C ATOM 498 CE2 PHE A 38 -3.376 -5.674 -2.987 1.00 0.00 C ATOM 499 CZ PHE A 38 -2.199 -5.198 -3.576 1.00 0.00 C ATOM 0 H PHE A 38 -6.333 -2.276 -3.741 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.099 -2.535 -6.263 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.816 -4.363 -4.544 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.256 -4.906 -6.114 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.557 -3.465 -6.173 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.525 -5.725 -3.093 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.356 -4.036 -5.180 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.326 -6.288 -2.100 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.241 -5.445 -3.144 1.00 0.00 H new ATOM 509 N SER A 39 -6.875 -2.192 -8.011 1.00 0.00 N ATOM 510 CA SER A 39 -7.938 -2.046 -9.044 1.00 0.00 C ATOM 511 C SER A 39 -8.663 -3.383 -9.202 1.00 0.00 C ATOM 512 O SER A 39 -8.261 -4.384 -8.642 1.00 0.00 O ATOM 513 CB SER A 39 -7.310 -1.642 -10.371 1.00 0.00 C ATOM 514 OG SER A 39 -6.713 -0.359 -10.239 1.00 0.00 O ATOM 0 H SER A 39 -5.936 -1.929 -8.311 1.00 0.00 H new ATOM 0 HA SER A 39 -8.647 -1.277 -8.738 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.561 -2.375 -10.670 1.00 0.00 H new ATOM 0 HB3 SER A 39 -8.068 -1.624 -11.154 1.00 0.00 H new ATOM 0 HG SER A 39 -6.449 -0.029 -11.123 1.00 0.00 H new ATOM 520 N ARG A 40 -9.727 -3.414 -9.955 1.00 0.00 N ATOM 521 CA ARG A 40 -10.466 -4.689 -10.138 1.00 0.00 C ATOM 522 C ARG A 40 -9.789 -5.520 -11.227 1.00 0.00 C ATOM 523 O ARG A 40 -9.258 -4.990 -12.183 1.00 0.00 O ATOM 524 CB ARG A 40 -11.909 -4.395 -10.544 1.00 0.00 C ATOM 525 CG ARG A 40 -12.865 -5.144 -9.614 1.00 0.00 C ATOM 526 CD ARG A 40 -14.179 -4.368 -9.495 1.00 0.00 C ATOM 527 NE ARG A 40 -13.915 -3.031 -8.892 1.00 0.00 N ATOM 528 CZ ARG A 40 -14.894 -2.185 -8.718 1.00 0.00 C ATOM 529 NH1 ARG A 40 -16.109 -2.502 -9.077 1.00 0.00 N ATOM 530 NH2 ARG A 40 -14.659 -1.019 -8.181 1.00 0.00 N ATOM 0 H ARG A 40 -10.115 -2.611 -10.450 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.462 -5.245 -9.200 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.101 -3.323 -10.493 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.076 -4.700 -11.577 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -13.056 -6.145 -10.002 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.412 -5.264 -8.630 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -14.635 -4.251 -10.478 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.887 -4.923 -8.879 1.00 0.00 H new ATOM 0 HE ARG A 40 -12.967 -2.776 -8.615 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -16.296 -3.413 -9.495 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -16.871 -1.838 -8.939 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -13.711 -0.770 -7.898 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -15.423 -0.357 -8.045 1.00 0.00 H new ATOM 544 N ALA A 41 -9.804 -6.817 -11.093 1.00 0.00 N ATOM 545 CA ALA A 41 -9.163 -7.677 -12.125 1.00 0.00 C ATOM 546 C ALA A 41 -9.715 -7.310 -13.499 1.00 0.00 C ATOM 547 O ALA A 41 -10.435 -6.342 -13.650 1.00 0.00 O ATOM 548 CB ALA A 41 -9.461 -9.148 -11.828 1.00 0.00 C ATOM 0 H ALA A 41 -10.232 -7.318 -10.314 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.084 -7.521 -12.111 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.990 -9.775 -12.585 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.067 -9.408 -10.846 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.539 -9.311 -11.841 1.00 0.00 H new ATOM 554 N GLY A 42 -9.382 -8.063 -14.507 1.00 0.00 N ATOM 555 CA GLY A 42 -9.891 -7.730 -15.861 1.00 0.00 C ATOM 556 C GLY A 42 -9.604 -6.254 -16.137 1.00 0.00 C ATOM 557 O GLY A 42 -10.266 -5.623 -16.937 1.00 0.00 O ATOM 0 H GLY A 42 -8.784 -8.888 -14.452 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.409 -8.356 -16.612 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.962 -7.926 -15.922 1.00 0.00 H new ATOM 561 N LYS A 43 -8.623 -5.693 -15.476 1.00 0.00 N ATOM 562 CA LYS A 43 -8.309 -4.256 -15.704 1.00 0.00 C ATOM 563 C LYS A 43 -7.387 -4.121 -16.919 1.00 0.00 C ATOM 564 O LYS A 43 -6.340 -4.725 -16.987 1.00 0.00 O ATOM 565 CB LYS A 43 -7.628 -3.669 -14.461 1.00 0.00 C ATOM 566 CG LYS A 43 -6.917 -2.362 -14.827 1.00 0.00 C ATOM 567 CD LYS A 43 -7.952 -1.320 -15.262 1.00 0.00 C ATOM 568 CE LYS A 43 -8.676 -0.768 -14.032 1.00 0.00 C ATOM 569 NZ LYS A 43 -8.336 0.673 -13.861 1.00 0.00 N ATOM 0 H LYS A 43 -8.031 -6.167 -14.793 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.233 -3.709 -15.892 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.368 -3.485 -13.682 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.911 -4.383 -14.057 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.351 -1.992 -13.972 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.202 -2.538 -15.631 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.462 -0.510 -15.802 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.670 -1.771 -15.947 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -9.753 -0.887 -14.147 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.386 -1.329 -13.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.828 1.049 -13.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.309 0.775 -13.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.634 1.203 -14.705 1.00 0.00 H new ATOM 583 N ILE A 44 -7.764 -3.327 -17.879 1.00 0.00 N ATOM 584 CA ILE A 44 -6.908 -3.170 -19.087 1.00 0.00 C ATOM 585 C ILE A 44 -5.725 -2.255 -18.762 1.00 0.00 C ATOM 586 O ILE A 44 -5.810 -1.047 -18.851 1.00 0.00 O ATOM 587 CB ILE A 44 -7.745 -2.563 -20.212 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.832 -2.069 -21.338 1.00 0.00 C ATOM 589 CG2 ILE A 44 -8.553 -1.394 -19.657 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.234 -3.271 -22.073 1.00 0.00 C ATOM 0 H ILE A 44 -8.625 -2.781 -17.881 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.526 -4.141 -19.401 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.418 -3.321 -20.612 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -7.397 -1.448 -22.033 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -6.036 -1.446 -20.929 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -9.153 -0.955 -20.454 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.209 -1.750 -18.863 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.875 -0.640 -19.257 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.584 -2.921 -22.875 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.655 -3.874 -21.374 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -7.037 -3.876 -22.495 1.00 0.00 H new ATOM 602 N CYS A 45 -4.621 -2.840 -18.385 1.00 0.00 N ATOM 603 CA CYS A 45 -3.410 -2.040 -18.044 1.00 0.00 C ATOM 604 C CYS A 45 -2.693 -1.610 -19.324 1.00 0.00 C ATOM 605 O CYS A 45 -1.847 -0.738 -19.305 1.00 0.00 O ATOM 606 CB CYS A 45 -2.471 -2.905 -17.211 1.00 0.00 C ATOM 607 SG CYS A 45 -2.162 -4.466 -18.067 1.00 0.00 S ATOM 0 H CYS A 45 -4.505 -3.850 -18.298 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.704 -1.153 -17.484 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.531 -2.380 -17.042 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.910 -3.097 -16.232 1.00 0.00 H new ATOM 612 N ARG A 46 -3.016 -2.212 -20.435 1.00 0.00 N ATOM 613 CA ARG A 46 -2.336 -1.828 -21.704 1.00 0.00 C ATOM 614 C ARG A 46 -2.956 -2.587 -22.877 1.00 0.00 C ATOM 615 O ARG A 46 -3.655 -3.564 -22.701 1.00 0.00 O ATOM 616 CB ARG A 46 -0.851 -2.183 -21.608 1.00 0.00 C ATOM 617 CG ARG A 46 -0.025 -0.905 -21.452 1.00 0.00 C ATOM 618 CD ARG A 46 1.274 -1.228 -20.713 1.00 0.00 C ATOM 619 NE ARG A 46 2.203 -1.949 -21.629 1.00 0.00 N ATOM 620 CZ ARG A 46 3.292 -1.364 -22.047 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.252 -0.575 -23.086 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.420 -1.569 -21.427 1.00 0.00 N ATOM 0 H ARG A 46 -3.717 -2.948 -20.519 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.454 -0.756 -21.864 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.679 -2.844 -20.759 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.538 -2.723 -22.501 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.196 -0.480 -22.431 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.594 -0.156 -20.901 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.739 -0.309 -20.356 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.063 -1.840 -19.836 1.00 0.00 H new ATOM 0 HE ARG A 46 1.987 -2.900 -21.929 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.369 -0.415 -23.572 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.103 -0.118 -23.412 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.451 -2.186 -20.616 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.272 -1.112 -21.753 1.00 0.00 H new ATOM 636 N ILE A 47 -2.693 -2.147 -24.077 1.00 0.00 N ATOM 637 CA ILE A 47 -3.253 -2.846 -25.265 1.00 0.00 C ATOM 638 C ILE A 47 -2.172 -3.745 -25.868 1.00 0.00 C ATOM 639 O ILE A 47 -1.003 -3.418 -25.852 1.00 0.00 O ATOM 640 CB ILE A 47 -3.707 -1.815 -26.303 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.071 -2.530 -27.606 1.00 0.00 C ATOM 642 CG2 ILE A 47 -2.575 -0.820 -26.565 1.00 0.00 C ATOM 643 CD1 ILE A 47 -5.395 -3.276 -27.429 1.00 0.00 C ATOM 0 H ILE A 47 -2.114 -1.333 -24.285 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.110 -3.451 -24.967 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.579 -1.280 -25.926 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.155 -1.808 -28.418 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.282 -3.229 -27.882 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.899 -0.087 -27.304 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.317 -0.310 -25.637 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.702 -1.353 -26.941 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.653 -3.785 -28.358 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.295 -4.010 -26.629 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.181 -2.566 -27.174 1.00 0.00 H new ATOM 655 N ALA A 48 -2.551 -4.878 -26.388 1.00 0.00 N ATOM 656 CA ALA A 48 -1.544 -5.801 -26.982 1.00 0.00 C ATOM 657 C ALA A 48 -0.772 -5.082 -28.090 1.00 0.00 C ATOM 658 O ALA A 48 -0.657 -3.873 -28.100 1.00 0.00 O ATOM 659 CB ALA A 48 -2.259 -7.018 -27.566 1.00 0.00 C ATOM 0 H ALA A 48 -3.516 -5.206 -26.428 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.845 -6.121 -26.209 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.526 -7.696 -28.002 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.805 -7.533 -26.776 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.957 -6.694 -28.338 1.00 0.00 H new ATOM 665 N LYS A 49 -0.244 -5.820 -29.027 1.00 0.00 N ATOM 666 CA LYS A 49 0.517 -5.182 -30.136 1.00 0.00 C ATOM 667 C LYS A 49 -0.316 -5.227 -31.419 1.00 0.00 C ATOM 668 O LYS A 49 0.185 -5.005 -32.503 1.00 0.00 O ATOM 669 CB LYS A 49 1.827 -5.932 -30.354 1.00 0.00 C ATOM 670 CG LYS A 49 2.544 -6.123 -29.015 1.00 0.00 C ATOM 671 CD LYS A 49 4.034 -5.827 -29.190 1.00 0.00 C ATOM 672 CE LYS A 49 4.278 -4.325 -29.031 1.00 0.00 C ATOM 673 NZ LYS A 49 3.944 -3.913 -27.639 1.00 0.00 N ATOM 0 H LYS A 49 -0.307 -6.837 -29.072 1.00 0.00 H new ATOM 0 HA LYS A 49 0.732 -4.145 -29.878 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.630 -6.901 -30.813 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.464 -5.377 -31.042 1.00 0.00 H new ATOM 0 HG2 LYS A 49 2.116 -5.460 -28.263 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.404 -7.143 -28.657 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.615 -6.381 -28.452 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.369 -6.159 -30.173 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.319 -4.089 -29.252 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.668 -3.769 -29.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.585 -3.150 -27.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.962 -3.574 -27.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.052 -4.727 -27.001 1.00 0.00 H new ATOM 687 N GLY A 50 -1.584 -5.511 -31.305 1.00 0.00 N ATOM 688 CA GLY A 50 -2.446 -5.568 -32.516 1.00 0.00 C ATOM 689 C GLY A 50 -3.909 -5.732 -32.100 1.00 0.00 C ATOM 690 O GLY A 50 -4.618 -4.767 -31.890 1.00 0.00 O ATOM 0 H GLY A 50 -2.060 -5.706 -30.424 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.325 -4.658 -33.104 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.143 -6.400 -33.151 1.00 0.00 H new ATOM 694 N ASP A 51 -4.367 -6.947 -31.977 1.00 0.00 N ATOM 695 CA ASP A 51 -5.778 -7.177 -31.574 1.00 0.00 C ATOM 696 C ASP A 51 -5.921 -8.594 -31.021 1.00 0.00 C ATOM 697 O ASP A 51 -5.931 -9.560 -31.757 1.00 0.00 O ATOM 698 CB ASP A 51 -6.692 -7.010 -32.782 1.00 0.00 C ATOM 699 CG ASP A 51 -7.712 -5.904 -32.505 1.00 0.00 C ATOM 700 OD1 ASP A 51 -7.291 -4.800 -32.202 1.00 0.00 O ATOM 701 OD2 ASP A 51 -8.897 -6.180 -32.601 1.00 0.00 O ATOM 0 H ASP A 51 -3.820 -7.793 -32.140 1.00 0.00 H new ATOM 0 HA ASP A 51 -6.058 -6.454 -30.808 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.103 -6.762 -33.665 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -7.206 -7.948 -32.994 1.00 0.00 H new ATOM 706 N TRP A 52 -6.024 -8.726 -29.728 1.00 0.00 N ATOM 707 CA TRP A 52 -6.157 -10.083 -29.123 1.00 0.00 C ATOM 708 C TRP A 52 -6.252 -9.948 -27.601 1.00 0.00 C ATOM 709 O TRP A 52 -6.512 -8.880 -27.083 1.00 0.00 O ATOM 710 CB TRP A 52 -4.941 -10.954 -29.494 1.00 0.00 C ATOM 711 CG TRP A 52 -3.813 -10.095 -29.976 1.00 0.00 C ATOM 712 CD1 TRP A 52 -3.355 -8.992 -29.344 1.00 0.00 C ATOM 713 CD2 TRP A 52 -3.000 -10.248 -31.176 1.00 0.00 C ATOM 714 NE1 TRP A 52 -2.310 -8.457 -30.078 1.00 0.00 N ATOM 715 CE2 TRP A 52 -2.054 -9.196 -31.216 1.00 0.00 C ATOM 716 CE3 TRP A 52 -2.991 -11.187 -32.222 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -1.131 -9.080 -32.256 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -2.064 -11.073 -33.272 1.00 0.00 C ATOM 719 CH2 TRP A 52 -1.136 -10.022 -33.288 1.00 0.00 C ATOM 0 H TRP A 52 -6.022 -7.953 -29.063 1.00 0.00 H new ATOM 0 HA TRP A 52 -7.058 -10.561 -29.507 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.622 -11.532 -28.627 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -5.220 -11.668 -30.269 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.741 -8.593 -28.418 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.793 -7.620 -29.811 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.701 -12.001 -32.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.418 -8.269 -32.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -2.066 -11.799 -34.071 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -0.426 -9.941 -34.097 1.00 0.00 H new ATOM 730 N ASN A 53 -6.051 -11.023 -26.885 1.00 0.00 N ATOM 731 CA ASN A 53 -6.132 -10.970 -25.395 1.00 0.00 C ATOM 732 C ASN A 53 -5.530 -9.659 -24.877 1.00 0.00 C ATOM 733 O ASN A 53 -4.330 -9.474 -24.870 1.00 0.00 O ATOM 734 CB ASN A 53 -5.356 -12.149 -24.808 1.00 0.00 C ATOM 735 CG ASN A 53 -6.273 -13.371 -24.721 1.00 0.00 C ATOM 736 OD1 ASN A 53 -6.585 -13.983 -25.722 1.00 0.00 O ATOM 737 ND2 ASN A 53 -6.722 -13.752 -23.556 1.00 0.00 N ATOM 0 H ASN A 53 -5.833 -11.942 -27.271 1.00 0.00 H new ATOM 0 HA ASN A 53 -7.178 -11.023 -25.093 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.490 -12.374 -25.431 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.979 -11.893 -23.818 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -7.335 -14.564 -23.486 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.460 -13.238 -22.715 1.00 0.00 H new ATOM 744 N ASP A 54 -6.361 -8.751 -24.441 1.00 0.00 N ATOM 745 CA ASP A 54 -5.848 -7.451 -23.917 1.00 0.00 C ATOM 746 C ASP A 54 -5.121 -7.685 -22.591 1.00 0.00 C ATOM 747 O ASP A 54 -5.244 -8.728 -21.980 1.00 0.00 O ATOM 748 CB ASP A 54 -7.025 -6.499 -23.690 1.00 0.00 C ATOM 749 CG ASP A 54 -8.178 -7.261 -23.034 1.00 0.00 C ATOM 750 OD1 ASP A 54 -7.905 -8.242 -22.361 1.00 0.00 O ATOM 751 OD2 ASP A 54 -9.312 -6.851 -23.215 1.00 0.00 O ATOM 0 H ASP A 54 -7.376 -8.853 -24.425 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.156 -7.015 -24.637 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.717 -5.668 -23.056 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -7.350 -6.073 -24.639 1.00 0.00 H new ATOM 756 N ASP A 55 -4.367 -6.721 -22.142 1.00 0.00 N ATOM 757 CA ASP A 55 -3.633 -6.881 -20.856 1.00 0.00 C ATOM 758 C ASP A 55 -4.591 -6.628 -19.691 1.00 0.00 C ATOM 759 O ASP A 55 -4.998 -5.514 -19.445 1.00 0.00 O ATOM 760 CB ASP A 55 -2.487 -5.877 -20.799 1.00 0.00 C ATOM 761 CG ASP A 55 -1.891 -5.700 -22.196 1.00 0.00 C ATOM 762 OD1 ASP A 55 -2.038 -6.605 -23.001 1.00 0.00 O ATOM 763 OD2 ASP A 55 -1.298 -4.662 -22.438 1.00 0.00 O ATOM 0 H ASP A 55 -4.227 -5.826 -22.612 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.234 -7.893 -20.786 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.847 -4.920 -20.422 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.720 -6.224 -20.107 1.00 0.00 H new ATOM 768 N ARG A 56 -4.957 -7.656 -18.975 1.00 0.00 N ATOM 769 CA ARG A 56 -5.893 -7.476 -17.831 1.00 0.00 C ATOM 770 C ARG A 56 -5.125 -7.591 -16.512 1.00 0.00 C ATOM 771 O ARG A 56 -4.194 -8.362 -16.393 1.00 0.00 O ATOM 772 CB ARG A 56 -6.959 -8.559 -17.885 1.00 0.00 C ATOM 773 CG ARG A 56 -7.756 -8.430 -19.182 1.00 0.00 C ATOM 774 CD ARG A 56 -8.722 -7.250 -19.073 1.00 0.00 C ATOM 775 NE ARG A 56 -10.124 -7.754 -19.073 1.00 0.00 N ATOM 776 CZ ARG A 56 -11.119 -6.910 -19.097 1.00 0.00 C ATOM 777 NH1 ARG A 56 -11.175 -5.996 -20.026 1.00 0.00 N ATOM 778 NH2 ARG A 56 -12.054 -6.978 -18.190 1.00 0.00 N ATOM 0 H ARG A 56 -4.647 -8.615 -19.134 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.358 -6.492 -17.894 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.495 -9.543 -17.828 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.625 -8.471 -17.027 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -7.079 -8.283 -20.024 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -8.309 -9.349 -19.374 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -8.526 -6.689 -18.159 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.571 -6.564 -19.907 1.00 0.00 H new ATOM 0 HE ARG A 56 -10.306 -8.757 -19.054 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.442 -5.942 -20.733 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -11.952 -5.336 -20.046 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -12.007 -7.691 -17.462 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -12.832 -6.318 -18.209 1.00 0.00 H new ATOM 792 N CYS A 57 -5.519 -6.849 -15.515 1.00 0.00 N ATOM 793 CA CYS A 57 -4.823 -6.938 -14.206 1.00 0.00 C ATOM 794 C CYS A 57 -5.576 -7.934 -13.335 1.00 0.00 C ATOM 795 O CYS A 57 -6.755 -8.164 -13.534 1.00 0.00 O ATOM 796 CB CYS A 57 -4.814 -5.575 -13.514 1.00 0.00 C ATOM 797 SG CYS A 57 -4.501 -4.277 -14.730 1.00 0.00 S ATOM 0 H CYS A 57 -6.293 -6.186 -15.552 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.793 -7.258 -14.360 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.770 -5.401 -13.020 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.047 -5.554 -12.740 1.00 0.00 H new ATOM 802 N THR A 58 -4.910 -8.523 -12.377 1.00 0.00 N ATOM 803 CA THR A 58 -5.584 -9.508 -11.488 1.00 0.00 C ATOM 804 C THR A 58 -6.433 -8.769 -10.454 1.00 0.00 C ATOM 805 O THR A 58 -6.678 -7.585 -10.570 1.00 0.00 O ATOM 806 CB THR A 58 -4.525 -10.347 -10.766 1.00 0.00 C ATOM 807 OG1 THR A 58 -3.826 -9.526 -9.840 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.542 -10.921 -11.787 1.00 0.00 C ATOM 0 H THR A 58 -3.924 -8.362 -12.173 1.00 0.00 H new ATOM 0 HA THR A 58 -6.224 -10.157 -12.086 1.00 0.00 H new ATOM 0 HB THR A 58 -5.009 -11.166 -10.234 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.264 -10.086 -9.265 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.789 -11.518 -11.272 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.080 -11.550 -12.497 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.055 -10.105 -12.322 1.00 0.00 H new ATOM 816 N GLY A 59 -6.884 -9.459 -9.443 1.00 0.00 N ATOM 817 CA GLY A 59 -7.718 -8.796 -8.404 1.00 0.00 C ATOM 818 C GLY A 59 -6.845 -8.431 -7.201 1.00 0.00 C ATOM 819 O GLY A 59 -7.330 -7.948 -6.197 1.00 0.00 O ATOM 0 H GLY A 59 -6.711 -10.453 -9.292 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.183 -7.899 -8.814 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.525 -9.460 -8.093 1.00 0.00 H new ATOM 823 N GLN A 60 -5.562 -8.657 -7.289 1.00 0.00 N ATOM 824 CA GLN A 60 -4.669 -8.320 -6.143 1.00 0.00 C ATOM 825 C GLN A 60 -3.342 -7.765 -6.667 1.00 0.00 C ATOM 826 O GLN A 60 -2.356 -7.719 -5.958 1.00 0.00 O ATOM 827 CB GLN A 60 -4.403 -9.580 -5.315 1.00 0.00 C ATOM 828 CG GLN A 60 -5.713 -10.074 -4.699 1.00 0.00 C ATOM 829 CD GLN A 60 -5.520 -10.289 -3.198 1.00 0.00 C ATOM 830 OE1 GLN A 60 -5.799 -11.354 -2.683 1.00 0.00 O ATOM 831 NE2 GLN A 60 -5.050 -9.314 -2.467 1.00 0.00 N ATOM 0 H GLN A 60 -5.095 -9.059 -8.102 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.153 -7.568 -5.519 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.970 -10.357 -5.945 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.678 -9.365 -4.530 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.507 -9.348 -4.874 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.022 -11.005 -5.174 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.816 -8.420 -2.899 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.917 -9.447 -1.464 1.00 0.00 H new ATOM 840 N SER A 61 -3.307 -7.344 -7.902 1.00 0.00 N ATOM 841 CA SER A 61 -2.038 -6.795 -8.465 1.00 0.00 C ATOM 842 C SER A 61 -2.158 -5.276 -8.624 1.00 0.00 C ATOM 843 O SER A 61 -3.210 -4.756 -8.937 1.00 0.00 O ATOM 844 CB SER A 61 -1.772 -7.428 -9.831 1.00 0.00 C ATOM 845 OG SER A 61 -0.417 -7.201 -10.198 1.00 0.00 O ATOM 0 H SER A 61 -4.099 -7.356 -8.545 1.00 0.00 H new ATOM 0 HA SER A 61 -1.215 -7.024 -7.788 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.977 -8.498 -9.795 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.440 -7.001 -10.579 1.00 0.00 H new ATOM 0 HG SER A 61 -0.243 -7.607 -11.073 1.00 0.00 H new ATOM 851 N ALA A 62 -1.086 -4.561 -8.410 1.00 0.00 N ATOM 852 CA ALA A 62 -1.136 -3.078 -8.551 1.00 0.00 C ATOM 853 C ALA A 62 -0.401 -2.663 -9.828 1.00 0.00 C ATOM 854 O ALA A 62 -0.510 -1.541 -10.280 1.00 0.00 O ATOM 855 CB ALA A 62 -0.461 -2.427 -7.342 1.00 0.00 C ATOM 0 H ALA A 62 -0.178 -4.941 -8.143 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.175 -2.753 -8.606 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.498 -1.343 -7.445 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -0.982 -2.723 -6.431 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.578 -2.751 -7.287 1.00 0.00 H new ATOM 861 N ASP A 63 0.345 -3.559 -10.411 1.00 0.00 N ATOM 862 CA ASP A 63 1.085 -3.217 -11.660 1.00 0.00 C ATOM 863 C ASP A 63 0.529 -4.051 -12.815 1.00 0.00 C ATOM 864 O ASP A 63 -0.477 -4.720 -12.679 1.00 0.00 O ATOM 865 CB ASP A 63 2.575 -3.525 -11.493 1.00 0.00 C ATOM 866 CG ASP A 63 2.938 -3.604 -10.005 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.416 -2.805 -9.246 1.00 0.00 O ATOM 868 OD2 ASP A 63 3.730 -4.463 -9.654 1.00 0.00 O ATOM 0 H ASP A 63 0.475 -4.514 -10.077 1.00 0.00 H new ATOM 0 HA ASP A 63 0.961 -2.154 -11.868 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.816 -4.468 -11.984 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.170 -2.752 -11.979 1.00 0.00 H new ATOM 873 N CYS A 64 1.175 -4.023 -13.947 1.00 0.00 N ATOM 874 CA CYS A 64 0.678 -4.823 -15.100 1.00 0.00 C ATOM 875 C CYS A 64 1.809 -5.678 -15.655 1.00 0.00 C ATOM 876 O CYS A 64 2.631 -5.213 -16.420 1.00 0.00 O ATOM 877 CB CYS A 64 0.139 -3.896 -16.182 1.00 0.00 C ATOM 878 SG CYS A 64 -0.221 -4.858 -17.675 1.00 0.00 S ATOM 0 H CYS A 64 2.022 -3.483 -14.123 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.129 -5.475 -14.765 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.764 -3.396 -15.831 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.868 -3.117 -16.405 1.00 0.00 H new ATOM 883 N PRO A 65 1.810 -6.913 -15.235 1.00 0.00 N ATOM 884 CA PRO A 65 2.815 -7.893 -15.644 1.00 0.00 C ATOM 885 C PRO A 65 2.450 -8.505 -17.000 1.00 0.00 C ATOM 886 O PRO A 65 3.299 -8.743 -17.835 1.00 0.00 O ATOM 887 CB PRO A 65 2.739 -8.946 -14.538 1.00 0.00 C ATOM 888 CG PRO A 65 1.348 -8.811 -13.877 1.00 0.00 C ATOM 889 CD PRO A 65 0.795 -7.446 -14.299 1.00 0.00 C ATOM 0 HA PRO A 65 3.811 -7.466 -15.764 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.875 -9.946 -14.949 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.531 -8.792 -13.805 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.686 -9.614 -14.200 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.426 -8.879 -12.792 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.178 -7.543 -14.781 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.662 -6.788 -13.440 1.00 0.00 H new ATOM 897 N ARG A 66 1.192 -8.771 -17.218 1.00 0.00 N ATOM 898 CA ARG A 66 0.765 -9.379 -18.508 1.00 0.00 C ATOM 899 C ARG A 66 0.974 -8.385 -19.653 1.00 0.00 C ATOM 900 O ARG A 66 0.808 -7.191 -19.493 1.00 0.00 O ATOM 901 CB ARG A 66 -0.715 -9.757 -18.423 1.00 0.00 C ATOM 902 CG ARG A 66 -0.844 -11.249 -18.108 1.00 0.00 C ATOM 903 CD ARG A 66 0.104 -11.616 -16.964 1.00 0.00 C ATOM 904 NE ARG A 66 -0.354 -12.880 -16.323 1.00 0.00 N ATOM 905 CZ ARG A 66 0.399 -13.476 -15.442 1.00 0.00 C ATOM 906 NH1 ARG A 66 1.451 -12.871 -14.959 1.00 0.00 N ATOM 907 NH2 ARG A 66 0.098 -14.679 -15.038 1.00 0.00 N ATOM 0 H ARG A 66 0.438 -8.592 -16.554 1.00 0.00 H new ATOM 0 HA ARG A 66 1.363 -10.270 -18.699 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -1.208 -9.167 -17.650 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -1.214 -9.529 -19.365 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.872 -11.485 -17.832 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -0.608 -11.840 -18.993 1.00 0.00 H new ATOM 0 HD2 ARG A 66 1.119 -11.735 -17.343 1.00 0.00 H new ATOM 0 HD3 ARG A 66 0.131 -10.812 -16.228 1.00 0.00 H new ATOM 0 HE ARG A 66 -1.258 -13.280 -16.574 1.00 0.00 H new ATOM 0 HH11 ARG A 66 1.686 -11.929 -15.271 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.038 -13.341 -14.270 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -0.725 -15.151 -15.412 1.00 0.00 H new ATOM 0 HH22 ARG A 66 0.686 -15.147 -14.349 1.00 0.00 H new ATOM 921 N TYR A 67 1.331 -8.872 -20.811 1.00 0.00 N ATOM 922 CA TYR A 67 1.547 -7.970 -21.969 1.00 0.00 C ATOM 923 C TYR A 67 0.474 -8.235 -23.027 1.00 0.00 C ATOM 924 O TYR A 67 0.214 -7.412 -23.883 1.00 0.00 O ATOM 925 CB TYR A 67 2.932 -8.227 -22.569 1.00 0.00 C ATOM 926 CG TYR A 67 3.084 -9.697 -22.880 1.00 0.00 C ATOM 927 CD1 TYR A 67 3.479 -10.587 -21.875 1.00 0.00 C ATOM 928 CD2 TYR A 67 2.830 -10.170 -24.173 1.00 0.00 C ATOM 929 CE1 TYR A 67 3.622 -11.949 -22.162 1.00 0.00 C ATOM 930 CE2 TYR A 67 2.973 -11.533 -24.460 1.00 0.00 C ATOM 931 CZ TYR A 67 3.369 -12.422 -23.454 1.00 0.00 C ATOM 932 OH TYR A 67 3.510 -13.766 -23.736 1.00 0.00 O ATOM 0 H TYR A 67 1.482 -9.863 -21.001 1.00 0.00 H new ATOM 0 HA TYR A 67 1.484 -6.933 -21.638 1.00 0.00 H new ATOM 0 HB2 TYR A 67 3.061 -7.638 -23.477 1.00 0.00 H new ATOM 0 HB3 TYR A 67 3.707 -7.911 -21.870 1.00 0.00 H new ATOM 0 HD1 TYR A 67 3.674 -10.222 -20.877 1.00 0.00 H new ATOM 0 HD2 TYR A 67 2.524 -9.484 -24.949 1.00 0.00 H new ATOM 0 HE1 TYR A 67 3.928 -12.635 -21.386 1.00 0.00 H new ATOM 0 HE2 TYR A 67 2.778 -11.898 -25.457 1.00 0.00 H new ATOM 0 HH TYR A 67 2.630 -14.155 -23.924 1.00 0.00 H new ATOM 942 N HIS A 68 -0.151 -9.379 -22.975 1.00 0.00 N ATOM 943 CA HIS A 68 -1.209 -9.700 -23.975 1.00 0.00 C ATOM 944 C HIS A 68 -2.177 -10.725 -23.380 1.00 0.00 C ATOM 945 O HIS A 68 -2.163 -10.889 -22.171 1.00 0.00 O ATOM 946 CB HIS A 68 -0.563 -10.275 -25.239 1.00 0.00 C ATOM 947 CG HIS A 68 -0.057 -11.665 -24.961 1.00 0.00 C ATOM 948 ND1 HIS A 68 0.095 -12.611 -25.963 1.00 0.00 N ATOM 949 CD2 HIS A 68 0.336 -12.284 -23.800 1.00 0.00 C ATOM 950 CE1 HIS A 68 0.562 -13.737 -25.392 1.00 0.00 C ATOM 951 NE2 HIS A 68 0.726 -13.591 -24.074 1.00 0.00 N ATOM 952 OXT HIS A 68 -2.913 -11.328 -24.142 1.00 0.00 O ATOM 0 H HIS A 68 0.025 -10.107 -22.282 1.00 0.00 H new ATOM 0 HA HIS A 68 -1.755 -8.792 -24.231 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -1.288 -10.297 -26.052 1.00 0.00 H new ATOM 0 HB3 HIS A 68 0.259 -9.636 -25.562 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -0.110 -12.478 -26.953 1.00 0.00 H new ATOM 0 HD2 HIS A 68 0.342 -11.826 -22.822 1.00 0.00 H new ATOM 0 HE1 HIS A 68 0.778 -14.647 -25.933 1.00 0.00 H new