USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 414 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 Single : A 8 SER OG : rot 47:sc= 1.01 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -1.63 K(o=-1.6,f=-6.9!) USER MOD Single : A 16 GLN : amide:sc= -0.411 X(o=-0.41,f=-0.094) USER MOD Single : A 30 SER OG : rot 33:sc= 0.0629 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.34 F(o=-1.5,f=-0.34) USER MOD Single : A 37 HIS :FLIP no HE2:sc= -1.42 F(o=-2.7,f=-1.4) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.377 USER MOD Single : A 53 TYR OH : rot 123:sc= 0.608 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.327 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.345 USER MOD Single : A 65 TYR OH : rot 50:sc= -3.39! USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 6 -11.442 -4.677 -1.917 1.00 0.00 N ATOM 68 CA ASP A 6 -10.083 -4.471 -1.421 1.00 0.00 C ATOM 69 C ASP A 6 -9.980 -3.152 -0.661 1.00 0.00 C ATOM 70 O ASP A 6 -10.867 -2.303 -0.751 1.00 0.00 O ATOM 71 CB ASP A 6 -9.087 -4.481 -2.582 1.00 0.00 C ATOM 72 CG ASP A 6 -9.544 -3.621 -3.744 1.00 0.00 C ATOM 73 OD1 ASP A 6 -9.373 -2.386 -3.671 1.00 0.00 O ATOM 74 OD2 ASP A 6 -10.072 -4.183 -4.727 1.00 0.00 O ATOM 0 HA ASP A 6 -9.843 -5.286 -0.738 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.119 -4.126 -2.229 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.945 -5.505 -2.926 1.00 0.00 H new ATOM 79 N GLU A 7 -8.894 -2.985 0.086 1.00 0.00 N ATOM 80 CA GLU A 7 -8.683 -1.758 0.862 1.00 0.00 C ATOM 81 C GLU A 7 -7.217 -1.340 0.838 1.00 0.00 C ATOM 82 O GLU A 7 -6.325 -2.180 0.927 1.00 0.00 O ATOM 83 CB GLU A 7 -9.141 -1.954 2.306 1.00 0.00 C ATOM 84 CG GLU A 7 -8.456 -3.114 3.010 1.00 0.00 C ATOM 85 CD GLU A 7 -9.256 -3.635 4.188 1.00 0.00 C ATOM 86 OE1 GLU A 7 -9.270 -2.961 5.240 1.00 0.00 O ATOM 87 OE2 GLU A 7 -9.868 -4.716 4.059 1.00 0.00 O ATOM 0 H GLU A 7 -8.148 -3.675 0.174 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.276 -0.967 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.952 -1.038 2.866 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.218 -2.118 2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.296 -3.923 2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.473 -2.795 3.356 1.00 0.00 H new ATOM 94 N SER A 8 -6.971 -0.037 0.706 1.00 0.00 N ATOM 95 CA SER A 8 -5.600 0.472 0.655 1.00 0.00 C ATOM 96 C SER A 8 -5.292 1.438 1.794 1.00 0.00 C ATOM 97 O SER A 8 -6.165 2.171 2.258 1.00 0.00 O ATOM 98 CB SER A 8 -5.359 1.170 -0.687 1.00 0.00 C ATOM 99 OG SER A 8 -4.234 2.031 -0.626 1.00 0.00 O ATOM 0 H SER A 8 -7.694 0.679 0.633 1.00 0.00 H new ATOM 0 HA SER A 8 -4.933 -0.384 0.764 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.206 0.423 -1.466 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.243 1.743 -0.965 1.00 0.00 H new ATOM 0 HG SER A 8 -3.485 1.561 -0.204 1.00 0.00 H new ATOM 105 N PHE A 9 -4.028 1.455 2.225 1.00 0.00 N ATOM 106 CA PHE A 9 -3.608 2.369 3.287 1.00 0.00 C ATOM 107 C PHE A 9 -2.360 3.129 2.858 1.00 0.00 C ATOM 108 O PHE A 9 -1.506 2.594 2.147 1.00 0.00 O ATOM 109 CB PHE A 9 -3.358 1.647 4.619 1.00 0.00 C ATOM 110 CG PHE A 9 -4.134 0.368 4.787 1.00 0.00 C ATOM 111 CD1 PHE A 9 -3.913 -0.717 3.955 1.00 0.00 C ATOM 112 CD2 PHE A 9 -5.089 0.256 5.787 1.00 0.00 C ATOM 113 CE1 PHE A 9 -4.630 -1.889 4.116 1.00 0.00 C ATOM 114 CE2 PHE A 9 -5.807 -0.912 5.952 1.00 0.00 C ATOM 115 CZ PHE A 9 -5.578 -1.986 5.115 1.00 0.00 C ATOM 0 H PHE A 9 -3.288 0.855 1.860 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.426 3.070 3.452 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.294 1.426 4.705 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.611 2.321 5.437 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.173 -0.647 3.172 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.273 1.093 6.445 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.448 -2.728 3.460 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.547 -0.985 6.735 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.139 -2.900 5.242 1.00 0.00 H new ATOM 125 N LEU A 10 -2.275 4.385 3.274 1.00 0.00 N ATOM 126 CA LEU A 10 -1.141 5.234 2.921 1.00 0.00 C ATOM 127 C LEU A 10 -0.159 5.360 4.086 1.00 0.00 C ATOM 128 O LEU A 10 -0.556 5.624 5.221 1.00 0.00 O ATOM 129 CB LEU A 10 -1.644 6.619 2.503 1.00 0.00 C ATOM 130 CG LEU A 10 -1.111 7.123 1.159 1.00 0.00 C ATOM 131 CD1 LEU A 10 -2.187 7.897 0.413 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.125 7.987 1.367 1.00 0.00 C ATOM 0 H LEU A 10 -2.977 4.841 3.857 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.613 4.772 2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.733 6.595 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.372 7.337 3.277 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.830 6.261 0.554 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.789 8.247 -0.540 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.043 7.247 0.232 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.501 8.752 1.011 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.491 8.337 0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.131 8.844 1.990 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.901 7.400 1.858 1.00 0.00 H new ATOM 144 N CYS A 11 1.127 5.185 3.790 1.00 0.00 N ATOM 145 CA CYS A 11 2.174 5.295 4.807 1.00 0.00 C ATOM 146 C CYS A 11 2.955 6.589 4.613 1.00 0.00 C ATOM 147 O CYS A 11 3.131 7.053 3.486 1.00 0.00 O ATOM 148 CB CYS A 11 3.131 4.099 4.746 1.00 0.00 C ATOM 149 SG CYS A 11 2.437 2.533 5.379 1.00 0.00 S ATOM 0 H CYS A 11 1.471 4.966 2.855 1.00 0.00 H new ATOM 0 HA CYS A 11 1.695 5.302 5.786 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.441 3.951 3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.028 4.340 5.316 1.00 0.00 H new ATOM 154 N TYR A 12 3.415 7.174 5.712 1.00 0.00 N ATOM 155 CA TYR A 12 4.170 8.422 5.647 1.00 0.00 C ATOM 156 C TYR A 12 5.517 8.288 6.345 1.00 0.00 C ATOM 157 O TYR A 12 5.599 7.796 7.473 1.00 0.00 O ATOM 158 CB TYR A 12 3.369 9.561 6.283 1.00 0.00 C ATOM 159 CG TYR A 12 1.887 9.506 5.987 1.00 0.00 C ATOM 160 CD1 TYR A 12 1.045 8.677 6.717 1.00 0.00 C ATOM 161 CD2 TYR A 12 1.332 10.283 4.978 1.00 0.00 C ATOM 162 CE1 TYR A 12 -0.310 8.624 6.449 1.00 0.00 C ATOM 163 CE2 TYR A 12 -0.022 10.235 4.705 1.00 0.00 C ATOM 164 CZ TYR A 12 -0.838 9.404 5.443 1.00 0.00 C ATOM 165 OH TYR A 12 -2.187 9.354 5.175 1.00 0.00 O ATOM 0 H TYR A 12 3.280 6.808 6.655 1.00 0.00 H new ATOM 0 HA TYR A 12 4.348 8.649 4.596 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.515 9.536 7.363 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.765 10.513 5.929 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.455 8.064 7.506 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.968 10.935 4.398 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.952 7.974 7.025 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.439 10.845 3.918 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.397 9.965 4.438 1.00 0.00 H new ATOM 175 N GLN A 13 6.569 8.743 5.670 1.00 0.00 N ATOM 176 CA GLN A 13 7.915 8.692 6.222 1.00 0.00 C ATOM 177 C GLN A 13 8.471 10.089 6.366 1.00 0.00 C ATOM 178 O GLN A 13 8.067 11.001 5.643 1.00 0.00 O ATOM 179 CB GLN A 13 8.852 7.906 5.309 1.00 0.00 C ATOM 180 CG GLN A 13 9.011 6.452 5.698 1.00 0.00 C ATOM 181 CD GLN A 13 8.726 5.502 4.551 1.00 0.00 C ATOM 182 OE1 GLN A 13 9.618 4.799 4.076 1.00 0.00 O ATOM 183 NE2 GLN A 13 7.477 5.476 4.098 1.00 0.00 N ATOM 0 H GLN A 13 6.512 9.152 4.737 1.00 0.00 H new ATOM 0 HA GLN A 13 7.852 8.202 7.194 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.477 7.959 4.287 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.832 8.382 5.314 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.027 6.286 6.058 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.339 6.227 6.526 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.769 6.076 4.521 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.227 4.856 3.327 1.00 0.00 H new ATOM 192 N PRO A 14 9.454 10.271 7.255 1.00 0.00 N ATOM 193 CA PRO A 14 10.097 11.564 7.433 1.00 0.00 C ATOM 194 C PRO A 14 10.620 12.101 6.105 1.00 0.00 C ATOM 195 O PRO A 14 11.003 13.267 6.008 1.00 0.00 O ATOM 196 CB PRO A 14 11.256 11.277 8.399 1.00 0.00 C ATOM 197 CG PRO A 14 11.412 9.792 8.403 1.00 0.00 C ATOM 198 CD PRO A 14 10.051 9.233 8.106 1.00 0.00 C ATOM 0 HA PRO A 14 9.411 12.321 7.814 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.172 11.767 8.070 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.036 11.651 9.399 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.137 9.474 7.654 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.776 9.440 9.368 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.111 8.273 7.593 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.472 9.072 9.015 1.00 0.00 H new ATOM 206 N ASP A 15 10.633 11.244 5.073 1.00 0.00 N ATOM 207 CA ASP A 15 11.114 11.666 3.758 1.00 0.00 C ATOM 208 C ASP A 15 10.687 10.690 2.667 1.00 0.00 C ATOM 209 O ASP A 15 11.372 10.552 1.654 1.00 0.00 O ATOM 210 CB ASP A 15 12.638 11.786 3.773 1.00 0.00 C ATOM 211 CG ASP A 15 13.153 12.755 2.727 1.00 0.00 C ATOM 212 OD1 ASP A 15 12.883 12.533 1.528 1.00 0.00 O ATOM 213 OD2 ASP A 15 13.827 13.736 3.107 1.00 0.00 O ATOM 0 H ASP A 15 10.322 10.274 5.125 1.00 0.00 H new ATOM 0 HA ASP A 15 10.671 12.637 3.537 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.964 12.114 4.760 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.079 10.804 3.602 1.00 0.00 H new ATOM 218 N GLN A 16 9.560 10.006 2.869 1.00 0.00 N ATOM 219 CA GLN A 16 9.086 9.044 1.868 1.00 0.00 C ATOM 220 C GLN A 16 7.580 8.821 1.951 1.00 0.00 C ATOM 221 O GLN A 16 6.968 8.988 3.006 1.00 0.00 O ATOM 222 CB GLN A 16 9.807 7.706 2.041 1.00 0.00 C ATOM 223 CG GLN A 16 11.067 7.578 1.200 1.00 0.00 C ATOM 224 CD GLN A 16 12.271 7.143 2.013 1.00 0.00 C ATOM 225 OE1 GLN A 16 13.016 6.250 1.611 1.00 0.00 O ATOM 226 NE2 GLN A 16 12.466 7.774 3.165 1.00 0.00 N ATOM 0 H GLN A 16 8.969 10.095 3.696 1.00 0.00 H new ATOM 0 HA GLN A 16 9.309 9.465 0.888 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.067 7.577 3.092 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.123 6.898 1.780 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.894 6.857 0.401 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.281 8.536 0.725 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.823 8.509 3.459 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.259 7.524 3.756 1.00 0.00 H new ATOM 235 N VAL A 17 6.996 8.423 0.824 1.00 0.00 N ATOM 236 CA VAL A 17 5.560 8.148 0.749 1.00 0.00 C ATOM 237 C VAL A 17 5.309 6.788 0.106 1.00 0.00 C ATOM 238 O VAL A 17 5.834 6.492 -0.967 1.00 0.00 O ATOM 239 CB VAL A 17 4.782 9.227 -0.045 1.00 0.00 C ATOM 240 CG1 VAL A 17 4.082 10.184 0.906 1.00 0.00 C ATOM 241 CG2 VAL A 17 5.691 9.992 -1.001 1.00 0.00 C ATOM 0 H VAL A 17 7.495 8.283 -0.054 1.00 0.00 H new ATOM 0 HA VAL A 17 5.195 8.157 1.776 1.00 0.00 H new ATOM 0 HB VAL A 17 4.031 8.715 -0.647 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.540 10.936 0.332 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.381 9.629 1.530 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.822 10.674 1.539 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.107 10.739 -1.539 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.480 10.487 -0.435 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.136 9.298 -1.714 1.00 0.00 H new ATOM 251 N CYS A 18 4.509 5.961 0.772 1.00 0.00 N ATOM 252 CA CYS A 18 4.198 4.625 0.265 1.00 0.00 C ATOM 253 C CYS A 18 2.704 4.339 0.351 1.00 0.00 C ATOM 254 O CYS A 18 2.066 4.651 1.351 1.00 0.00 O ATOM 255 CB CYS A 18 4.957 3.568 1.068 1.00 0.00 C ATOM 256 SG CYS A 18 6.768 3.710 0.969 1.00 0.00 S ATOM 0 H CYS A 18 4.065 6.190 1.661 1.00 0.00 H new ATOM 0 HA CYS A 18 4.504 4.586 -0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.655 3.637 2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.662 2.580 0.716 1.00 0.00 H new ATOM 261 N CYS A 19 2.152 3.724 -0.690 1.00 0.00 N ATOM 262 CA CYS A 19 0.723 3.382 -0.690 1.00 0.00 C ATOM 263 C CYS A 19 0.528 1.914 -1.025 1.00 0.00 C ATOM 264 O CYS A 19 1.366 1.311 -1.695 1.00 0.00 O ATOM 265 CB CYS A 19 -0.056 4.245 -1.677 1.00 0.00 C ATOM 266 SG CYS A 19 -1.864 4.151 -1.486 1.00 0.00 S ATOM 0 H CYS A 19 2.657 3.453 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 19 0.338 3.576 0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.257 5.283 -1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.207 3.945 -2.691 1.00 0.00 H new ATOM 271 N PHE A 20 -0.564 1.326 -0.542 1.00 0.00 N ATOM 272 CA PHE A 20 -0.806 -0.092 -0.803 1.00 0.00 C ATOM 273 C PHE A 20 -2.273 -0.476 -0.825 1.00 0.00 C ATOM 274 O PHE A 20 -3.062 -0.021 -0.006 1.00 0.00 O ATOM 275 CB PHE A 20 -0.100 -0.958 0.244 1.00 0.00 C ATOM 276 CG PHE A 20 -0.109 -0.404 1.638 1.00 0.00 C ATOM 277 CD1 PHE A 20 0.563 0.763 1.955 1.00 0.00 C ATOM 278 CD2 PHE A 20 -0.792 -1.072 2.641 1.00 0.00 C ATOM 279 CE1 PHE A 20 0.552 1.248 3.243 1.00 0.00 C ATOM 280 CE2 PHE A 20 -0.805 -0.588 3.933 1.00 0.00 C ATOM 281 CZ PHE A 20 -0.130 0.575 4.234 1.00 0.00 C ATOM 0 H PHE A 20 -1.278 1.793 0.017 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.405 -0.270 -1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.571 -1.941 0.257 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.935 -1.104 -0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.100 1.298 1.186 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.322 -1.984 2.409 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.080 2.160 3.478 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.342 -1.119 4.705 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.135 0.958 5.244 1.00 0.00 H new ATOM 291 N ILE A 21 -2.595 -1.384 -1.747 1.00 0.00 N ATOM 292 CA ILE A 21 -3.945 -1.929 -1.881 1.00 0.00 C ATOM 293 C ILE A 21 -3.906 -3.398 -1.483 1.00 0.00 C ATOM 294 O ILE A 21 -3.113 -4.164 -2.034 1.00 0.00 O ATOM 295 CB ILE A 21 -4.476 -1.804 -3.323 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.175 -0.412 -3.884 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.971 -2.085 -3.361 1.00 0.00 C ATOM 298 CD1 ILE A 21 -2.938 -0.366 -4.754 1.00 0.00 C ATOM 0 H ILE A 21 -1.928 -1.761 -2.420 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.616 -1.362 -1.235 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.970 -2.542 -3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.031 -0.070 -4.466 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.053 0.286 -3.056 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.333 -1.993 -4.385 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.161 -3.095 -2.998 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.492 -1.368 -2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.786 0.651 -5.117 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.071 -0.677 -4.171 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.065 -1.039 -5.602 1.00 0.00 H new ATOM 310 N CYS A 22 -4.714 -3.795 -0.499 1.00 0.00 N ATOM 311 CA CYS A 22 -4.680 -5.180 -0.038 1.00 0.00 C ATOM 312 C CYS A 22 -5.995 -5.936 -0.272 1.00 0.00 C ATOM 313 O CYS A 22 -6.937 -5.402 -0.864 1.00 0.00 O ATOM 314 CB CYS A 22 -4.307 -5.237 1.445 1.00 0.00 C ATOM 315 SG CYS A 22 -2.906 -4.165 1.882 1.00 0.00 S ATOM 0 H CYS A 22 -5.383 -3.194 -0.018 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.919 -5.681 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.174 -4.950 2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.064 -6.266 1.711 1.00 0.00 H new ATOM 320 N ARG A 23 -6.040 -7.193 0.212 1.00 0.00 N ATOM 321 CA ARG A 23 -7.200 -8.053 0.073 1.00 0.00 C ATOM 322 C ARG A 23 -7.223 -9.044 1.249 1.00 0.00 C ATOM 323 O ARG A 23 -7.158 -10.260 1.037 1.00 0.00 O ATOM 324 CB ARG A 23 -7.109 -8.825 -1.249 1.00 0.00 C ATOM 325 CG ARG A 23 -8.446 -8.977 -1.958 1.00 0.00 C ATOM 326 CD ARG A 23 -9.446 -9.758 -1.117 1.00 0.00 C ATOM 327 NE ARG A 23 -9.729 -11.074 -1.685 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.017 -12.169 -1.425 1.00 0.00 C ATOM 329 NH1 ARG A 23 -7.977 -12.117 -0.602 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.347 -13.322 -1.991 1.00 0.00 N ATOM 0 H ARG A 23 -5.263 -7.628 0.710 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.111 -7.454 0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.412 -8.313 -1.912 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.696 -9.815 -1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.852 -7.991 -2.183 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.297 -9.485 -2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.056 -9.876 -0.106 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.373 -9.191 -1.037 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.522 -11.159 -2.321 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.718 -11.234 -0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.437 -12.961 -0.408 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.145 -13.369 -2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.803 -14.162 -1.793 1.00 0.00 H new ATOM 344 N GLY A 24 -7.267 -8.537 2.497 1.00 0.00 N ATOM 345 CA GLY A 24 -7.268 -9.421 3.641 1.00 0.00 C ATOM 346 C GLY A 24 -6.401 -8.921 4.784 1.00 0.00 C ATOM 347 O GLY A 24 -6.493 -9.434 5.899 1.00 0.00 O ATOM 0 H GLY A 24 -7.301 -7.542 2.719 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.291 -9.544 3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.918 -10.406 3.332 1.00 0.00 H new ATOM 351 N ALA A 25 -5.547 -7.929 4.520 1.00 0.00 N ATOM 352 CA ALA A 25 -4.667 -7.402 5.571 1.00 0.00 C ATOM 353 C ALA A 25 -3.874 -6.183 5.087 1.00 0.00 C ATOM 354 O ALA A 25 -4.306 -5.483 4.171 1.00 0.00 O ATOM 355 CB ALA A 25 -3.727 -8.502 6.036 1.00 0.00 C ATOM 0 H ALA A 25 -5.445 -7.481 3.609 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.285 -7.071 6.406 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.072 -8.115 6.816 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.309 -9.335 6.431 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.125 -8.846 5.195 1.00 0.00 H new ATOM 361 N ALA A 26 -2.713 -5.927 5.705 1.00 0.00 N ATOM 362 CA ALA A 26 -1.883 -4.786 5.321 1.00 0.00 C ATOM 363 C ALA A 26 -0.433 -4.990 5.759 1.00 0.00 C ATOM 364 O ALA A 26 -0.172 -5.463 6.865 1.00 0.00 O ATOM 365 CB ALA A 26 -2.441 -3.506 5.926 1.00 0.00 C ATOM 0 H ALA A 26 -2.333 -6.491 6.465 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.900 -4.703 4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.815 -2.663 5.634 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.457 -3.346 5.566 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.451 -3.591 7.013 1.00 0.00 H new ATOM 371 N PRO A 27 0.535 -4.631 4.896 1.00 0.00 N ATOM 372 CA PRO A 27 1.962 -4.774 5.203 1.00 0.00 C ATOM 373 C PRO A 27 2.367 -3.980 6.440 1.00 0.00 C ATOM 374 O PRO A 27 1.676 -3.044 6.842 1.00 0.00 O ATOM 375 CB PRO A 27 2.665 -4.219 3.957 1.00 0.00 C ATOM 376 CG PRO A 27 1.634 -3.399 3.260 1.00 0.00 C ATOM 377 CD PRO A 27 0.318 -4.055 3.560 1.00 0.00 C ATOM 0 HA PRO A 27 2.225 -5.808 5.425 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.531 -3.615 4.229 1.00 0.00 H new ATOM 0 HB3 PRO A 27 3.027 -5.024 3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.647 -2.369 3.616 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.820 -3.368 2.186 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.501 -3.336 3.558 1.00 0.00 H new ATOM 0 HD3 PRO A 27 0.072 -4.821 2.825 1.00 0.00 H new ATOM 385 N LEU A 28 3.492 -4.358 7.039 1.00 0.00 N ATOM 386 CA LEU A 28 3.985 -3.671 8.235 1.00 0.00 C ATOM 387 C LEU A 28 4.834 -2.455 7.862 1.00 0.00 C ATOM 388 O LEU A 28 5.386 -2.386 6.764 1.00 0.00 O ATOM 389 CB LEU A 28 4.795 -4.627 9.126 1.00 0.00 C ATOM 390 CG LEU A 28 5.813 -5.533 8.415 1.00 0.00 C ATOM 391 CD1 LEU A 28 5.143 -6.795 7.891 1.00 0.00 C ATOM 392 CD2 LEU A 28 6.520 -4.790 7.288 1.00 0.00 C ATOM 0 H LEU A 28 4.078 -5.130 6.721 1.00 0.00 H new ATOM 0 HA LEU A 28 3.116 -3.326 8.796 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.328 -4.032 9.868 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.095 -5.262 9.669 1.00 0.00 H new ATOM 0 HG LEU A 28 6.566 -5.825 9.147 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.884 -7.420 7.392 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.704 -7.346 8.723 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.360 -6.524 7.182 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.234 -5.457 6.804 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.785 -4.453 6.557 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.048 -3.928 7.696 1.00 0.00 H new ATOM 404 N PRO A 29 4.947 -1.475 8.777 1.00 0.00 N ATOM 405 CA PRO A 29 5.731 -0.259 8.541 1.00 0.00 C ATOM 406 C PRO A 29 7.232 -0.518 8.621 1.00 0.00 C ATOM 407 O PRO A 29 7.663 -1.647 8.857 1.00 0.00 O ATOM 408 CB PRO A 29 5.287 0.669 9.670 1.00 0.00 C ATOM 409 CG PRO A 29 4.887 -0.248 10.773 1.00 0.00 C ATOM 410 CD PRO A 29 4.318 -1.476 10.113 1.00 0.00 C ATOM 0 HA PRO A 29 5.565 0.151 7.545 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.095 1.332 9.979 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.456 1.302 9.359 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.743 -0.503 11.397 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.149 0.223 11.422 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.562 -2.380 10.670 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.231 -1.427 10.045 1.00 0.00 H new ATOM 418 N SER A 30 8.025 0.530 8.420 1.00 0.00 N ATOM 419 CA SER A 30 9.479 0.401 8.468 1.00 0.00 C ATOM 420 C SER A 30 10.139 1.703 8.956 1.00 0.00 C ATOM 421 O SER A 30 10.953 1.669 9.878 1.00 0.00 O ATOM 422 CB SER A 30 10.016 0.042 7.081 1.00 0.00 C ATOM 423 OG SER A 30 10.125 -1.362 6.923 1.00 0.00 O ATOM 0 H SER A 30 7.689 1.473 8.223 1.00 0.00 H new ATOM 0 HA SER A 30 9.724 -0.393 9.174 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.354 0.447 6.316 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.992 0.504 6.935 1.00 0.00 H new ATOM 0 HG SER A 30 9.410 -1.804 7.427 1.00 0.00 H new ATOM 429 N GLU A 31 9.807 2.857 8.333 1.00 0.00 N ATOM 430 CA GLU A 31 10.412 4.125 8.739 1.00 0.00 C ATOM 431 C GLU A 31 9.360 5.227 8.894 1.00 0.00 C ATOM 432 O GLU A 31 9.641 6.396 8.633 1.00 0.00 O ATOM 433 CB GLU A 31 11.465 4.559 7.713 1.00 0.00 C ATOM 434 CG GLU A 31 11.165 4.104 6.292 1.00 0.00 C ATOM 435 CD GLU A 31 11.995 2.905 5.877 1.00 0.00 C ATOM 436 OE1 GLU A 31 13.163 2.813 6.309 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.476 2.057 5.121 1.00 0.00 O ATOM 0 H GLU A 31 9.138 2.927 7.566 1.00 0.00 H new ATOM 0 HA GLU A 31 10.886 3.970 9.708 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.545 5.646 7.727 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.435 4.164 8.013 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.107 3.855 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.353 4.928 5.603 1.00 0.00 H new ATOM 444 N GLY A 32 8.154 4.857 9.325 1.00 0.00 N ATOM 445 CA GLY A 32 7.099 5.854 9.506 1.00 0.00 C ATOM 446 C GLY A 32 5.785 5.234 9.937 1.00 0.00 C ATOM 447 O GLY A 32 5.755 4.093 10.398 1.00 0.00 O ATOM 0 H GLY A 32 7.887 3.899 9.551 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.416 6.583 10.252 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.952 6.397 8.572 1.00 0.00 H new ATOM 451 N GLU A 33 4.694 5.981 9.787 1.00 0.00 N ATOM 452 CA GLU A 33 3.375 5.477 10.169 1.00 0.00 C ATOM 453 C GLU A 33 2.465 5.378 8.937 1.00 0.00 C ATOM 454 O GLU A 33 2.935 5.559 7.814 1.00 0.00 O ATOM 455 CB GLU A 33 2.741 6.385 11.226 1.00 0.00 C ATOM 456 CG GLU A 33 2.647 7.841 10.800 1.00 0.00 C ATOM 457 CD GLU A 33 3.788 8.680 11.341 1.00 0.00 C ATOM 458 OE1 GLU A 33 4.956 8.271 11.177 1.00 0.00 O ATOM 459 OE2 GLU A 33 3.513 9.747 11.930 1.00 0.00 O ATOM 0 H GLU A 33 4.695 6.928 9.408 1.00 0.00 H new ATOM 0 HA GLU A 33 3.495 4.481 10.595 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.741 6.017 11.456 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.324 6.321 12.145 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.643 7.898 9.711 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.700 8.256 11.144 1.00 0.00 H new ATOM 466 N CYS A 34 1.164 5.091 9.129 1.00 0.00 N ATOM 467 CA CYS A 34 0.242 4.975 7.992 1.00 0.00 C ATOM 468 C CYS A 34 -1.197 5.240 8.425 1.00 0.00 C ATOM 469 O CYS A 34 -1.467 5.478 9.602 1.00 0.00 O ATOM 470 CB CYS A 34 0.354 3.584 7.343 1.00 0.00 C ATOM 471 SG CYS A 34 2.040 2.883 7.338 1.00 0.00 S ATOM 0 H CYS A 34 0.737 4.938 10.043 1.00 0.00 H new ATOM 0 HA CYS A 34 0.522 5.728 7.256 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.310 2.897 7.869 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.002 3.647 6.315 1.00 0.00 H new ATOM 476 N ASN A 35 -2.118 5.213 7.463 1.00 0.00 N ATOM 477 CA ASN A 35 -3.531 5.468 7.751 1.00 0.00 C ATOM 478 C ASN A 35 -4.427 4.903 6.648 1.00 0.00 C ATOM 479 O ASN A 35 -3.945 4.525 5.580 1.00 0.00 O ATOM 480 CB ASN A 35 -3.767 6.974 7.890 1.00 0.00 C ATOM 481 CG ASN A 35 -3.637 7.452 9.324 1.00 0.00 C ATOM 482 OD1 ASN A 35 -4.325 6.780 10.240 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 -2.924 8.415 9.606 1.00 0.00 N flip ATOM 0 H ASN A 35 -1.914 5.018 6.483 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.785 4.970 8.687 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.052 7.510 7.266 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.762 7.219 7.518 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.412 8.903 8.871 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.845 8.725 10.575 1.00 0.00 H new ATOM 490 N PRO A 36 -5.749 4.836 6.894 1.00 0.00 N ATOM 491 CA PRO A 36 -6.709 4.310 5.916 1.00 0.00 C ATOM 492 C PRO A 36 -6.875 5.220 4.701 1.00 0.00 C ATOM 493 O PRO A 36 -6.712 6.437 4.792 1.00 0.00 O ATOM 494 CB PRO A 36 -8.018 4.232 6.706 1.00 0.00 C ATOM 495 CG PRO A 36 -7.871 5.244 7.787 1.00 0.00 C ATOM 496 CD PRO A 36 -6.410 5.260 8.144 1.00 0.00 C ATOM 0 HA PRO A 36 -6.381 3.354 5.507 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.876 4.453 6.072 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.173 3.234 7.117 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.201 6.226 7.449 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.481 4.983 8.652 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.083 6.252 8.455 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.190 4.579 8.966 1.00 0.00 H new ATOM 504 N HIS A 37 -7.199 4.611 3.565 1.00 0.00 N ATOM 505 CA HIS A 37 -7.393 5.348 2.311 1.00 0.00 C ATOM 506 C HIS A 37 -7.929 4.399 1.239 1.00 0.00 C ATOM 507 O HIS A 37 -7.183 3.578 0.709 1.00 0.00 O ATOM 508 CB HIS A 37 -6.068 5.971 1.848 1.00 0.00 C ATOM 509 CG HIS A 37 -6.150 6.641 0.511 1.00 0.00 C ATOM 510 ND1 HIS A 37 -6.974 7.616 0.057 1.00 0.00 N flip ATOM 511 CD2 HIS A 37 -5.317 6.326 -0.542 1.00 0.00 C flip ATOM 512 CE1 HIS A 37 -6.625 7.869 -1.246 1.00 0.00 C flip ATOM 513 NE2 HIS A 37 -5.623 7.079 -1.584 1.00 0.00 N flip ATOM 0 H HIS A 37 -7.334 3.603 3.482 1.00 0.00 H new ATOM 0 HA HIS A 37 -8.113 6.149 2.477 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.741 6.700 2.590 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.306 5.193 1.808 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -7.715 8.076 0.585 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.536 5.580 -0.519 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -7.095 8.597 -1.891 1.00 0.00 H new ATOM 522 N PRO A 38 -9.235 4.489 0.909 1.00 0.00 N ATOM 523 CA PRO A 38 -9.872 3.630 -0.087 1.00 0.00 C ATOM 524 C PRO A 38 -8.908 3.131 -1.169 1.00 0.00 C ATOM 525 O PRO A 38 -8.412 2.004 -1.083 1.00 0.00 O ATOM 526 CB PRO A 38 -10.946 4.555 -0.654 1.00 0.00 C ATOM 527 CG PRO A 38 -11.377 5.383 0.516 1.00 0.00 C ATOM 528 CD PRO A 38 -10.209 5.434 1.483 1.00 0.00 C ATOM 0 HA PRO A 38 -10.258 2.703 0.336 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.551 5.177 -1.458 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.780 3.989 -1.069 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.655 6.387 0.195 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -12.254 4.947 0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.795 6.439 1.557 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.509 5.138 2.488 1.00 0.00 H new ATOM 536 N THR A 39 -8.636 3.964 -2.173 1.00 0.00 N ATOM 537 CA THR A 39 -7.720 3.583 -3.253 1.00 0.00 C ATOM 538 C THR A 39 -7.207 4.828 -3.986 1.00 0.00 C ATOM 539 O THR A 39 -7.264 5.933 -3.447 1.00 0.00 O ATOM 540 CB THR A 39 -8.422 2.643 -4.239 1.00 0.00 C ATOM 541 OG1 THR A 39 -9.700 2.264 -3.756 1.00 0.00 O ATOM 542 CG2 THR A 39 -7.641 1.376 -4.515 1.00 0.00 C ATOM 0 H THR A 39 -9.032 4.900 -2.263 1.00 0.00 H new ATOM 0 HA THR A 39 -6.869 3.061 -2.815 1.00 0.00 H new ATOM 0 HB THR A 39 -8.506 3.211 -5.166 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.130 1.666 -4.402 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.193 0.755 -5.220 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.670 1.632 -4.939 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.497 0.828 -3.584 1.00 0.00 H new ATOM 550 N ALA A 40 -6.704 4.653 -5.215 1.00 0.00 N ATOM 551 CA ALA A 40 -6.184 5.789 -5.994 1.00 0.00 C ATOM 552 C ALA A 40 -5.549 5.314 -7.299 1.00 0.00 C ATOM 553 O ALA A 40 -4.993 4.218 -7.361 1.00 0.00 O ATOM 554 CB ALA A 40 -5.161 6.561 -5.173 1.00 0.00 C ATOM 0 H ALA A 40 -6.645 3.751 -5.687 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.020 6.444 -6.238 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.783 7.399 -5.758 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.632 6.936 -4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.335 5.901 -4.908 1.00 0.00 H new ATOM 560 N PRO A 41 -5.612 6.137 -8.363 1.00 0.00 N ATOM 561 CA PRO A 41 -5.027 5.790 -9.664 1.00 0.00 C ATOM 562 C PRO A 41 -3.507 5.646 -9.588 1.00 0.00 C ATOM 563 O PRO A 41 -2.882 5.068 -10.478 1.00 0.00 O ATOM 564 CB PRO A 41 -5.403 6.974 -10.566 1.00 0.00 C ATOM 565 CG PRO A 41 -6.496 7.690 -9.846 1.00 0.00 C ATOM 566 CD PRO A 41 -6.245 7.464 -8.384 1.00 0.00 C ATOM 0 HA PRO A 41 -5.395 4.831 -10.030 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.547 7.629 -10.732 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.737 6.631 -11.545 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.488 8.754 -10.083 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.473 7.305 -10.138 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.594 8.230 -7.962 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.170 7.480 -7.808 1.00 0.00 H new ATOM 574 N TRP A 42 -2.925 6.167 -8.513 1.00 0.00 N ATOM 575 CA TRP A 42 -1.483 6.097 -8.301 1.00 0.00 C ATOM 576 C TRP A 42 -1.134 4.850 -7.476 1.00 0.00 C ATOM 577 O TRP A 42 -0.278 4.063 -7.886 1.00 0.00 O ATOM 578 CB TRP A 42 -0.986 7.354 -7.582 1.00 0.00 C ATOM 579 CG TRP A 42 0.485 7.322 -7.297 1.00 0.00 C ATOM 580 CD1 TRP A 42 1.493 7.730 -8.124 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.113 6.846 -6.104 1.00 0.00 C ATOM 582 NE1 TRP A 42 2.710 7.535 -7.514 1.00 0.00 N ATOM 583 CE2 TRP A 42 2.502 6.993 -6.273 1.00 0.00 C ATOM 584 CE3 TRP A 42 0.634 6.311 -4.908 1.00 0.00 C ATOM 585 CZ2 TRP A 42 3.413 6.621 -5.288 1.00 0.00 C ATOM 586 CZ3 TRP A 42 1.541 5.944 -3.936 1.00 0.00 C ATOM 587 CH2 TRP A 42 2.914 6.098 -4.126 1.00 0.00 C ATOM 0 H TRP A 42 -3.434 6.646 -7.770 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.991 6.033 -9.272 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -1.214 8.229 -8.192 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.530 7.469 -6.644 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.354 8.145 -9.112 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.619 7.758 -7.919 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.427 6.187 -4.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 4.476 6.741 -5.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.180 5.528 -3.007 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.595 5.799 -3.343 1.00 0.00 H new ATOM 598 N CYS A 43 -1.809 4.641 -6.317 1.00 0.00 N ATOM 599 CA CYS A 43 -1.528 3.449 -5.508 1.00 0.00 C ATOM 600 C CYS A 43 -1.622 2.196 -6.400 1.00 0.00 C ATOM 601 O CYS A 43 -0.845 1.260 -6.224 1.00 0.00 O ATOM 602 CB CYS A 43 -2.511 3.343 -4.329 1.00 0.00 C ATOM 603 SG CYS A 43 -2.562 4.822 -3.268 1.00 0.00 S ATOM 0 H CYS A 43 -2.524 5.263 -5.940 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.521 3.528 -5.097 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.511 3.155 -4.720 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.239 2.481 -3.720 1.00 0.00 H new ATOM 608 N ARG A 44 -2.549 2.185 -7.393 1.00 0.00 N ATOM 609 CA ARG A 44 -2.665 1.046 -8.293 1.00 0.00 C ATOM 610 C ARG A 44 -1.625 1.179 -9.413 1.00 0.00 C ATOM 611 O ARG A 44 -1.009 0.187 -9.804 1.00 0.00 O ATOM 612 CB ARG A 44 -4.071 0.990 -8.895 1.00 0.00 C ATOM 613 CG ARG A 44 -4.601 -0.425 -9.075 1.00 0.00 C ATOM 614 CD ARG A 44 -4.822 -0.757 -10.542 1.00 0.00 C ATOM 615 NE ARG A 44 -5.940 -0.007 -11.111 1.00 0.00 N ATOM 616 CZ ARG A 44 -7.215 -0.228 -10.799 1.00 0.00 C ATOM 617 NH1 ARG A 44 -7.538 -1.170 -9.922 1.00 0.00 N ATOM 618 NH2 ARG A 44 -8.170 0.498 -11.364 1.00 0.00 N ATOM 0 H ARG A 44 -3.207 2.943 -7.575 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.487 0.127 -7.735 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.754 1.546 -8.253 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.063 1.492 -9.863 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.897 -1.136 -8.643 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.539 -0.535 -8.531 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.914 -0.537 -11.104 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.011 -1.825 -10.647 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.731 0.728 -11.786 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.807 -1.730 -9.483 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.517 -1.334 -9.687 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.927 1.225 -12.037 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.147 0.329 -11.126 1.00 0.00 H new ATOM 632 N GLU A 45 -1.410 2.414 -9.929 1.00 0.00 N ATOM 633 CA GLU A 45 -0.416 2.616 -10.994 1.00 0.00 C ATOM 634 C GLU A 45 0.949 1.993 -10.618 1.00 0.00 C ATOM 635 O GLU A 45 1.726 1.664 -11.514 1.00 0.00 O ATOM 636 CB GLU A 45 -0.234 4.112 -11.254 1.00 0.00 C ATOM 637 CG GLU A 45 -0.811 4.573 -12.583 1.00 0.00 C ATOM 638 CD GLU A 45 0.145 5.457 -13.360 1.00 0.00 C ATOM 639 OE1 GLU A 45 0.262 6.652 -13.015 1.00 0.00 O ATOM 640 OE2 GLU A 45 0.777 4.954 -14.313 1.00 0.00 O ATOM 0 H GLU A 45 -1.899 3.258 -9.631 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.783 2.122 -11.893 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.707 4.673 -10.448 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.829 4.350 -11.227 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.065 3.701 -13.186 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.738 5.117 -12.403 1.00 0.00 H new ATOM 647 N GLY A 46 1.265 1.823 -9.303 1.00 0.00 N ATOM 648 CA GLY A 46 2.577 1.226 -8.963 1.00 0.00 C ATOM 649 C GLY A 46 2.482 0.019 -8.041 1.00 0.00 C ATOM 650 O GLY A 46 3.489 -0.641 -7.785 1.00 0.00 O ATOM 0 H GLY A 46 0.671 2.073 -8.513 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.080 0.930 -9.883 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.199 1.985 -8.489 1.00 0.00 H new ATOM 654 N ALA A 47 1.284 -0.289 -7.548 1.00 0.00 N ATOM 655 CA ALA A 47 1.106 -1.447 -6.665 1.00 0.00 C ATOM 656 C ALA A 47 0.892 -2.723 -7.475 1.00 0.00 C ATOM 657 O ALA A 47 -0.074 -3.455 -7.257 1.00 0.00 O ATOM 658 CB ALA A 47 -0.058 -1.217 -5.714 1.00 0.00 C ATOM 0 H ALA A 47 0.431 0.237 -7.739 1.00 0.00 H new ATOM 0 HA ALA A 47 2.016 -1.568 -6.077 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.176 -2.086 -5.066 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.138 -0.334 -5.105 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.972 -1.066 -6.288 1.00 0.00 H new ATOM 664 N VAL A 48 1.799 -2.982 -8.416 1.00 0.00 N ATOM 665 CA VAL A 48 1.706 -4.171 -9.263 1.00 0.00 C ATOM 666 C VAL A 48 2.623 -5.296 -8.770 1.00 0.00 C ATOM 667 O VAL A 48 3.140 -6.074 -9.572 1.00 0.00 O ATOM 668 CB VAL A 48 2.069 -3.840 -10.724 1.00 0.00 C ATOM 669 CG1 VAL A 48 1.075 -2.848 -11.309 1.00 0.00 C ATOM 670 CG2 VAL A 48 3.491 -3.304 -10.817 1.00 0.00 C ATOM 0 H VAL A 48 2.604 -2.387 -8.611 1.00 0.00 H new ATOM 0 HA VAL A 48 0.671 -4.510 -9.209 1.00 0.00 H new ATOM 0 HB VAL A 48 2.017 -4.759 -11.308 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.347 -2.626 -12.341 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.074 -3.278 -11.282 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.091 -1.929 -10.724 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.727 -3.077 -11.857 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.578 -2.397 -10.219 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.188 -4.054 -10.442 1.00 0.00 H new ATOM 680 N GLU A 49 2.819 -5.390 -7.453 1.00 0.00 N ATOM 681 CA GLU A 49 3.668 -6.435 -6.882 1.00 0.00 C ATOM 682 C GLU A 49 2.928 -7.164 -5.769 1.00 0.00 C ATOM 683 O GLU A 49 2.406 -6.542 -4.846 1.00 0.00 O ATOM 684 CB GLU A 49 4.976 -5.838 -6.356 1.00 0.00 C ATOM 685 CG GLU A 49 5.733 -6.747 -5.398 1.00 0.00 C ATOM 686 CD GLU A 49 7.235 -6.683 -5.598 1.00 0.00 C ATOM 687 OE1 GLU A 49 7.672 -6.433 -6.741 1.00 0.00 O ATOM 688 OE2 GLU A 49 7.973 -6.883 -4.611 1.00 0.00 O ATOM 0 H GLU A 49 2.404 -4.759 -6.767 1.00 0.00 H new ATOM 0 HA GLU A 49 3.911 -7.152 -7.666 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.621 -5.602 -7.202 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.756 -4.898 -5.850 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.494 -6.467 -4.372 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.395 -7.774 -5.534 1.00 0.00 H new ATOM 695 N TRP A 50 2.882 -8.483 -5.866 1.00 0.00 N ATOM 696 CA TRP A 50 2.188 -9.293 -4.865 1.00 0.00 C ATOM 697 C TRP A 50 3.050 -9.525 -3.630 1.00 0.00 C ATOM 698 O TRP A 50 4.279 -9.530 -3.698 1.00 0.00 O ATOM 699 CB TRP A 50 1.763 -10.635 -5.461 1.00 0.00 C ATOM 700 CG TRP A 50 0.393 -10.604 -6.068 1.00 0.00 C ATOM 701 CD1 TRP A 50 0.030 -11.070 -7.299 1.00 0.00 C ATOM 702 CD2 TRP A 50 -0.797 -10.076 -5.471 1.00 0.00 C ATOM 703 NE1 TRP A 50 -1.313 -10.864 -7.503 1.00 0.00 N ATOM 704 CE2 TRP A 50 -1.843 -10.255 -6.396 1.00 0.00 C ATOM 705 CE3 TRP A 50 -1.080 -9.470 -4.243 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -3.149 -9.849 -6.131 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -2.377 -9.067 -3.981 1.00 0.00 C ATOM 708 CH2 TRP A 50 -3.397 -9.258 -4.922 1.00 0.00 C ATOM 0 H TRP A 50 3.312 -9.017 -6.621 1.00 0.00 H new ATOM 0 HA TRP A 50 1.301 -8.739 -4.558 1.00 0.00 H new ATOM 0 HB2 TRP A 50 2.484 -10.932 -6.223 1.00 0.00 H new ATOM 0 HB3 TRP A 50 1.791 -11.397 -4.682 1.00 0.00 H new ATOM 0 HD1 TRP A 50 0.700 -11.533 -8.008 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -1.831 -11.123 -8.343 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -0.300 -9.319 -3.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -3.938 -9.995 -6.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -2.607 -8.598 -3.036 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.400 -8.932 -4.688 1.00 0.00 H new ATOM 719 N VAL A 51 2.377 -9.721 -2.505 1.00 0.00 N ATOM 720 CA VAL A 51 3.040 -9.965 -1.226 1.00 0.00 C ATOM 721 C VAL A 51 2.162 -10.854 -0.346 1.00 0.00 C ATOM 722 O VAL A 51 1.210 -10.380 0.274 1.00 0.00 O ATOM 723 CB VAL A 51 3.339 -8.644 -0.485 1.00 0.00 C ATOM 724 CG1 VAL A 51 2.058 -7.862 -0.233 1.00 0.00 C ATOM 725 CG2 VAL A 51 4.076 -8.916 0.820 1.00 0.00 C ATOM 0 H VAL A 51 1.358 -9.716 -2.450 1.00 0.00 H new ATOM 0 HA VAL A 51 3.987 -10.465 -1.431 1.00 0.00 H new ATOM 0 HB VAL A 51 3.984 -8.036 -1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.294 -6.935 0.290 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.580 -7.630 -1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.381 -8.460 0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 51 4.278 -7.973 1.327 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.461 -9.548 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 51 5.018 -9.422 0.607 1.00 0.00 H new ATOM 735 N PRO A 52 2.453 -12.165 -0.295 1.00 0.00 N ATOM 736 CA PRO A 52 1.665 -13.115 0.496 1.00 0.00 C ATOM 737 C PRO A 52 1.652 -12.793 1.987 1.00 0.00 C ATOM 738 O PRO A 52 2.578 -13.147 2.717 1.00 0.00 O ATOM 739 CB PRO A 52 2.355 -14.463 0.248 1.00 0.00 C ATOM 740 CG PRO A 52 3.711 -14.121 -0.266 1.00 0.00 C ATOM 741 CD PRO A 52 3.553 -12.829 -1.013 1.00 0.00 C ATOM 0 HA PRO A 52 0.616 -13.094 0.200 1.00 0.00 H new ATOM 0 HB2 PRO A 52 2.418 -15.047 1.166 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.800 -15.062 -0.474 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.424 -14.015 0.552 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.091 -14.906 -0.920 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.467 -12.235 -0.990 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.308 -12.996 -2.062 1.00 0.00 H new ATOM 749 N TYR A 53 0.581 -12.145 2.439 1.00 0.00 N ATOM 750 CA TYR A 53 0.434 -11.807 3.852 1.00 0.00 C ATOM 751 C TYR A 53 -0.352 -12.918 4.547 1.00 0.00 C ATOM 752 O TYR A 53 -1.412 -13.327 4.074 1.00 0.00 O ATOM 753 CB TYR A 53 -0.283 -10.461 4.003 1.00 0.00 C ATOM 754 CG TYR A 53 0.335 -9.523 5.016 1.00 0.00 C ATOM 755 CD1 TYR A 53 1.650 -9.087 4.895 1.00 0.00 C ATOM 756 CD2 TYR A 53 -0.413 -9.056 6.089 1.00 0.00 C ATOM 757 CE1 TYR A 53 2.199 -8.215 5.820 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.126 -8.185 7.011 1.00 0.00 C ATOM 759 CZ TYR A 53 1.430 -7.768 6.874 1.00 0.00 C ATOM 760 OH TYR A 53 1.961 -6.893 7.792 1.00 0.00 O ATOM 0 H TYR A 53 -0.195 -11.844 1.849 1.00 0.00 H new ATOM 0 HA TYR A 53 1.417 -11.718 4.314 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.302 -9.964 3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.319 -10.647 4.286 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.252 -9.433 4.068 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.436 -9.382 6.203 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.223 -7.887 5.717 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -0.473 -7.831 7.837 1.00 0.00 H new ATOM 0 HH TYR A 53 1.414 -6.081 7.824 1.00 0.00 H new ATOM 770 N SER A 54 0.182 -13.409 5.660 1.00 0.00 N ATOM 771 CA SER A 54 -0.465 -14.500 6.424 1.00 0.00 C ATOM 772 C SER A 54 -1.997 -14.325 6.500 1.00 0.00 C ATOM 773 O SER A 54 -2.724 -15.318 6.485 1.00 0.00 O ATOM 774 CB SER A 54 0.107 -14.542 7.842 1.00 0.00 C ATOM 775 OG SER A 54 -0.204 -15.768 8.481 1.00 0.00 O ATOM 0 H SER A 54 1.059 -13.078 6.063 1.00 0.00 H new ATOM 0 HA SER A 54 -0.259 -15.434 5.901 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.189 -14.412 7.805 1.00 0.00 H new ATOM 0 HB3 SER A 54 -0.295 -13.713 8.424 1.00 0.00 H new ATOM 0 HG SER A 54 0.174 -15.771 9.385 1.00 0.00 H new ATOM 781 N THR A 55 -2.499 -13.077 6.605 1.00 0.00 N ATOM 782 CA THR A 55 -3.944 -12.859 6.705 1.00 0.00 C ATOM 783 C THR A 55 -4.569 -12.389 5.368 1.00 0.00 C ATOM 784 O THR A 55 -5.772 -12.568 5.176 1.00 0.00 O ATOM 785 CB THR A 55 -4.245 -11.830 7.806 1.00 0.00 C ATOM 786 OG1 THR A 55 -5.494 -11.200 7.580 1.00 0.00 O ATOM 787 CG2 THR A 55 -3.201 -10.742 7.930 1.00 0.00 C ATOM 0 H THR A 55 -1.935 -12.228 6.622 1.00 0.00 H new ATOM 0 HA THR A 55 -4.395 -13.819 6.955 1.00 0.00 H new ATOM 0 HB THR A 55 -4.250 -12.406 8.731 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.666 -10.550 8.293 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.484 -10.055 8.728 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.235 -11.190 8.163 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.131 -10.196 6.989 1.00 0.00 H new ATOM 795 N GLY A 56 -3.790 -11.774 4.438 1.00 0.00 N ATOM 796 CA GLY A 56 -4.410 -11.320 3.182 1.00 0.00 C ATOM 797 C GLY A 56 -3.397 -11.025 2.073 1.00 0.00 C ATOM 798 O GLY A 56 -2.194 -10.983 2.329 1.00 0.00 O ATOM 0 H GLY A 56 -2.791 -11.593 4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.107 -12.083 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.994 -10.421 3.379 1.00 0.00 H new ATOM 802 N GLN A 57 -3.869 -10.820 0.828 1.00 0.00 N ATOM 803 CA GLN A 57 -2.954 -10.525 -0.283 1.00 0.00 C ATOM 804 C GLN A 57 -2.909 -9.021 -0.536 1.00 0.00 C ATOM 805 O GLN A 57 -3.945 -8.361 -0.497 1.00 0.00 O ATOM 806 CB GLN A 57 -3.397 -11.262 -1.550 1.00 0.00 C ATOM 807 CG GLN A 57 -2.318 -12.153 -2.144 1.00 0.00 C ATOM 808 CD GLN A 57 -2.886 -13.388 -2.815 1.00 0.00 C ATOM 809 OE1 GLN A 57 -3.366 -14.305 -2.150 1.00 0.00 O ATOM 810 NE2 GLN A 57 -2.833 -13.417 -4.142 1.00 0.00 N ATOM 0 H GLN A 57 -4.856 -10.853 0.573 1.00 0.00 H new ATOM 0 HA GLN A 57 -1.955 -10.869 -0.015 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.272 -11.870 -1.320 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.704 -10.530 -2.297 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -1.740 -11.582 -2.871 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.628 -12.457 -1.356 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -2.426 -12.634 -4.653 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.199 -14.222 -4.650 1.00 0.00 H new ATOM 819 N CYS A 58 -1.717 -8.463 -0.769 1.00 0.00 N ATOM 820 CA CYS A 58 -1.619 -7.016 -0.987 1.00 0.00 C ATOM 821 C CYS A 58 -0.471 -6.624 -1.951 1.00 0.00 C ATOM 822 O CYS A 58 0.255 -7.489 -2.438 1.00 0.00 O ATOM 823 CB CYS A 58 -1.427 -6.334 0.377 1.00 0.00 C ATOM 824 SG CYS A 58 -1.584 -4.518 0.387 1.00 0.00 S ATOM 0 H CYS A 58 -0.833 -8.971 -0.811 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.540 -6.682 -1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.157 -6.746 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.440 -6.596 0.757 1.00 0.00 H new ATOM 829 N ARG A 59 -0.307 -5.305 -2.217 1.00 0.00 N ATOM 830 CA ARG A 59 0.745 -4.801 -3.100 1.00 0.00 C ATOM 831 C ARG A 59 1.199 -3.430 -2.593 1.00 0.00 C ATOM 832 O ARG A 59 0.366 -2.540 -2.364 1.00 0.00 O ATOM 833 CB ARG A 59 0.241 -4.695 -4.549 1.00 0.00 C ATOM 834 CG ARG A 59 -1.275 -4.684 -4.685 1.00 0.00 C ATOM 835 CD ARG A 59 -1.816 -6.073 -4.987 1.00 0.00 C ATOM 836 NE ARG A 59 -1.337 -6.580 -6.271 1.00 0.00 N ATOM 837 CZ ARG A 59 -1.913 -6.308 -7.440 1.00 0.00 C ATOM 838 NH1 ARG A 59 -2.988 -5.531 -7.495 1.00 0.00 N ATOM 839 NH2 ARG A 59 -1.412 -6.814 -8.558 1.00 0.00 N ATOM 0 H ARG A 59 -0.901 -4.575 -1.823 1.00 0.00 H new ATOM 0 HA ARG A 59 1.585 -5.495 -3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 59 0.641 -3.784 -4.995 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.640 -5.532 -5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.722 -4.311 -3.763 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.565 -3.998 -5.481 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.519 -6.758 -4.193 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.906 -6.044 -4.992 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.511 -7.179 -6.272 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.378 -5.138 -6.638 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.424 -5.327 -8.394 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.586 -7.411 -8.522 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.853 -6.606 -9.454 1.00 0.00 H new ATOM 853 N THR A 60 2.510 -3.278 -2.380 1.00 0.00 N ATOM 854 CA THR A 60 3.066 -2.027 -1.852 1.00 0.00 C ATOM 855 C THR A 60 3.996 -1.318 -2.833 1.00 0.00 C ATOM 856 O THR A 60 4.864 -1.939 -3.447 1.00 0.00 O ATOM 857 CB THR A 60 3.823 -2.310 -0.554 1.00 0.00 C ATOM 858 OG1 THR A 60 4.502 -1.149 -0.107 1.00 0.00 O ATOM 859 CG2 THR A 60 4.846 -3.417 -0.687 1.00 0.00 C ATOM 0 H THR A 60 3.204 -4.002 -2.564 1.00 0.00 H new ATOM 0 HA THR A 60 2.222 -1.360 -1.673 1.00 0.00 H new ATOM 0 HB THR A 60 3.063 -2.624 0.162 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.979 -1.349 0.725 1.00 0.00 H new ATOM 0 HG21 THR A 60 5.347 -3.567 0.270 1.00 0.00 H new ATOM 0 HG22 THR A 60 4.347 -4.340 -0.984 1.00 0.00 H new ATOM 0 HG23 THR A 60 5.582 -3.143 -1.443 1.00 0.00 H new ATOM 867 N THR A 61 3.826 0.004 -2.942 1.00 0.00 N ATOM 868 CA THR A 61 4.675 0.823 -3.812 1.00 0.00 C ATOM 869 C THR A 61 5.228 2.025 -3.006 1.00 0.00 C ATOM 870 O THR A 61 4.740 2.286 -1.900 1.00 0.00 O ATOM 871 CB THR A 61 3.895 1.325 -5.036 1.00 0.00 C ATOM 872 OG1 THR A 61 4.417 2.560 -5.493 1.00 0.00 O ATOM 873 CG2 THR A 61 2.416 1.525 -4.774 1.00 0.00 C ATOM 0 H THR A 61 3.110 0.528 -2.440 1.00 0.00 H new ATOM 0 HA THR A 61 5.501 0.208 -4.170 1.00 0.00 H new ATOM 0 HB THR A 61 4.010 0.542 -5.785 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.908 2.862 -6.274 1.00 0.00 H new ATOM 0 HG21 THR A 61 1.930 1.880 -5.683 1.00 0.00 H new ATOM 0 HG22 THR A 61 1.969 0.578 -4.470 1.00 0.00 H new ATOM 0 HG23 THR A 61 2.283 2.260 -3.980 1.00 0.00 H new ATOM 881 N CYS A 62 6.226 2.775 -3.537 1.00 0.00 N ATOM 882 CA CYS A 62 6.779 3.916 -2.801 1.00 0.00 C ATOM 883 C CYS A 62 7.385 4.952 -3.745 1.00 0.00 C ATOM 884 O CYS A 62 7.570 4.693 -4.934 1.00 0.00 O ATOM 885 CB CYS A 62 7.866 3.438 -1.835 1.00 0.00 C ATOM 886 SG CYS A 62 7.264 2.382 -0.481 1.00 0.00 S ATOM 0 H CYS A 62 6.649 2.608 -4.450 1.00 0.00 H new ATOM 0 HA CYS A 62 5.959 4.379 -2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.619 2.888 -2.399 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.361 4.309 -1.406 1.00 0.00 H new ATOM 891 N ILE A 63 7.712 6.118 -3.191 1.00 0.00 N ATOM 892 CA ILE A 63 8.319 7.200 -3.959 1.00 0.00 C ATOM 893 C ILE A 63 9.020 8.192 -3.033 1.00 0.00 C ATOM 894 O ILE A 63 8.438 8.648 -2.048 1.00 0.00 O ATOM 895 CB ILE A 63 7.278 7.963 -4.798 1.00 0.00 C ATOM 896 CG1 ILE A 63 6.095 8.378 -3.919 1.00 0.00 C ATOM 897 CG2 ILE A 63 6.818 7.115 -5.974 1.00 0.00 C ATOM 898 CD1 ILE A 63 4.985 9.076 -4.677 1.00 0.00 C ATOM 0 H ILE A 63 7.565 6.337 -2.206 1.00 0.00 H new ATOM 0 HA ILE A 63 9.043 6.739 -4.631 1.00 0.00 H new ATOM 0 HB ILE A 63 7.739 8.866 -5.198 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.688 7.492 -3.432 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.455 9.039 -3.130 1.00 0.00 H new ATOM 0 HG21 ILE A 63 6.082 7.669 -6.557 1.00 0.00 H new ATOM 0 HG22 ILE A 63 7.673 6.873 -6.605 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.368 6.194 -5.604 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.183 9.339 -3.987 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.375 9.981 -5.142 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.597 8.411 -5.448 1.00 0.00 H new ATOM 910 N PRO A 64 10.285 8.539 -3.330 1.00 0.00 N ATOM 911 CA PRO A 64 11.056 9.472 -2.520 1.00 0.00 C ATOM 912 C PRO A 64 10.900 10.917 -2.984 1.00 0.00 C ATOM 913 O PRO A 64 11.250 11.254 -4.116 1.00 0.00 O ATOM 914 CB PRO A 64 12.483 8.989 -2.751 1.00 0.00 C ATOM 915 CG PRO A 64 12.487 8.486 -4.159 1.00 0.00 C ATOM 916 CD PRO A 64 11.074 8.043 -4.473 1.00 0.00 C ATOM 0 HA PRO A 64 10.742 9.483 -1.476 1.00 0.00 H new ATOM 0 HB2 PRO A 64 13.202 9.797 -2.617 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.754 8.201 -2.048 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.808 9.268 -4.847 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.185 7.657 -4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.723 8.465 -5.414 1.00 0.00 H new ATOM 0 HD3 PRO A 64 11.006 6.959 -4.565 1.00 0.00 H new ATOM 924 N TYR A 65 10.377 11.770 -2.104 1.00 0.00 N ATOM 925 CA TYR A 65 10.182 13.203 -2.441 1.00 0.00 C ATOM 926 C TYR A 65 11.388 13.792 -3.156 1.00 0.00 C ATOM 927 O TYR A 65 11.268 14.728 -3.947 1.00 0.00 O ATOM 928 CB TYR A 65 9.893 14.029 -1.186 1.00 0.00 C ATOM 929 CG TYR A 65 8.620 13.650 -0.468 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.548 12.486 0.282 1.00 0.00 C ATOM 931 CD2 TYR A 65 7.494 14.462 -0.532 1.00 0.00 C ATOM 932 CE1 TYR A 65 7.389 12.140 0.950 1.00 0.00 C ATOM 933 CE2 TYR A 65 6.331 14.122 0.131 1.00 0.00 C ATOM 934 CZ TYR A 65 6.284 12.960 0.872 1.00 0.00 C ATOM 935 OH TYR A 65 5.129 12.618 1.539 1.00 0.00 O ATOM 0 H TYR A 65 10.081 11.511 -1.163 1.00 0.00 H new ATOM 0 HA TYR A 65 9.325 13.247 -3.113 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.730 13.923 -0.496 1.00 0.00 H new ATOM 0 HB3 TYR A 65 9.839 15.082 -1.463 1.00 0.00 H new ATOM 0 HD1 TYR A 65 9.411 11.840 0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.529 15.374 -1.110 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.349 11.230 1.531 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.464 14.762 0.069 1.00 0.00 H new ATOM 0 HH TYR A 65 5.342 12.400 2.470 1.00 0.00 H new