USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 288 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 54 SER OG : rot 109:sc= 0.142 USER MOD Set 1.2: A 63 TYR OH : rot 15:sc= -2.04! USER MOD Set 2.1: A 15 CYS SG : rot -168:sc= 0.973 USER MOD Set 2.2: A 18 CYS SG : rot -58:sc= -0.344 USER MOD Set 2.3: A 35 CYS SG : rot 65:sc= 0.804 USER MOD Set 2.4: A 38 CYS SG : rot 117:sc= -0.235 USER MOD Set 3.1: A 30 CYS SG : rot 149:sc= 0.703 USER MOD Set 3.2: A 32 HIS : no HE2:sc= -1.08 X(o=1.1,f=0.98) USER MOD Set 3.3: A 56 CYS SG : rot 157:sc= 1.15 USER MOD Set 3.4: A 59 CYS SG : rot -22:sc= 0.284 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0279 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 77:sc= 1.25 USER MOD Single : A 55 SER OG : rot 180:sc= 0.00976 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N GLU A 12 16.860 -3.069 1.425 1.00 0.00 N ATOM 129 CA GLU A 12 15.507 -2.542 1.556 1.00 0.00 C ATOM 130 C GLU A 12 14.738 -2.683 0.245 1.00 0.00 C ATOM 131 O GLU A 12 14.140 -1.725 -0.243 1.00 0.00 O ATOM 132 CB GLU A 12 15.548 -1.072 1.980 1.00 0.00 C ATOM 133 CG GLU A 12 15.923 -0.869 3.438 1.00 0.00 C ATOM 134 CD GLU A 12 15.764 0.571 3.886 1.00 0.00 C ATOM 135 OE1 GLU A 12 14.655 1.123 3.727 1.00 0.00 O ATOM 136 OE2 GLU A 12 16.748 1.144 4.398 1.00 0.00 O ATOM 0 HA GLU A 12 14.992 -3.120 2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 12 16.264 -0.541 1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 12 14.571 -0.623 1.799 1.00 0.00 H new ATOM 0 HG2 GLU A 12 15.301 -1.511 4.062 1.00 0.00 H new ATOM 0 HG3 GLU A 12 16.956 -1.181 3.590 1.00 0.00 H new ATOM 143 N VAL A 13 14.760 -3.887 -0.320 1.00 0.00 N ATOM 144 CA VAL A 13 14.065 -4.155 -1.573 1.00 0.00 C ATOM 145 C VAL A 13 13.359 -5.506 -1.531 1.00 0.00 C ATOM 146 O VAL A 13 13.484 -6.314 -2.452 1.00 0.00 O ATOM 147 CB VAL A 13 15.036 -4.133 -2.769 1.00 0.00 C ATOM 148 CG1 VAL A 13 15.512 -2.714 -3.043 1.00 0.00 C ATOM 149 CG2 VAL A 13 16.215 -5.060 -2.515 1.00 0.00 C ATOM 0 H VAL A 13 15.251 -4.691 0.070 1.00 0.00 H new ATOM 0 HA VAL A 13 13.325 -3.365 -1.700 1.00 0.00 H new ATOM 0 HB VAL A 13 14.506 -4.490 -3.652 1.00 0.00 H new ATOM 0 HG11 VAL A 13 16.197 -2.717 -3.891 1.00 0.00 H new ATOM 0 HG12 VAL A 13 14.655 -2.080 -3.271 1.00 0.00 H new ATOM 0 HG13 VAL A 13 16.026 -2.326 -2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 13 16.891 -5.032 -3.370 1.00 0.00 H new ATOM 0 HG22 VAL A 13 16.747 -4.735 -1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 13 15.853 -6.078 -2.372 1.00 0.00 H new ATOM 159 N THR A 14 12.615 -5.746 -0.456 1.00 0.00 N ATOM 160 CA THR A 14 11.889 -6.999 -0.293 1.00 0.00 C ATOM 161 C THR A 14 10.487 -6.754 0.254 1.00 0.00 C ATOM 162 O THR A 14 10.321 -6.188 1.335 1.00 0.00 O ATOM 163 CB THR A 14 12.635 -7.962 0.650 1.00 0.00 C ATOM 164 OG1 THR A 14 13.549 -7.230 1.475 1.00 0.00 O ATOM 165 CG2 THR A 14 13.392 -9.017 -0.142 1.00 0.00 C ATOM 0 H THR A 14 12.499 -5.088 0.315 1.00 0.00 H new ATOM 0 HA THR A 14 11.817 -7.454 -1.281 1.00 0.00 H new ATOM 0 HB THR A 14 11.899 -8.462 1.279 1.00 0.00 H new ATOM 0 HG1 THR A 14 14.018 -7.849 2.073 1.00 0.00 H new ATOM 0 HG21 THR A 14 13.911 -9.685 0.545 1.00 0.00 H new ATOM 0 HG22 THR A 14 12.690 -9.592 -0.746 1.00 0.00 H new ATOM 0 HG23 THR A 14 14.118 -8.531 -0.793 1.00 0.00 H new ATOM 173 N CYS A 15 9.480 -7.185 -0.498 1.00 0.00 N ATOM 174 CA CYS A 15 8.091 -7.014 -0.089 1.00 0.00 C ATOM 175 C CYS A 15 7.876 -7.523 1.334 1.00 0.00 C ATOM 176 O CYS A 15 7.901 -8.724 1.600 1.00 0.00 O ATOM 177 CB CYS A 15 7.159 -7.752 -1.052 1.00 0.00 C ATOM 178 SG CYS A 15 5.392 -7.389 -0.802 1.00 0.00 S ATOM 0 H CYS A 15 9.600 -7.656 -1.395 1.00 0.00 H new ATOM 0 HA CYS A 15 7.860 -5.949 -0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.431 -7.492 -2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.317 -8.825 -0.943 1.00 0.00 H new ATOM 0 HG CYS A 15 4.675 -8.232 -1.484 1.00 0.00 H new ATOM 183 N PRO A 16 7.660 -6.587 2.270 1.00 0.00 N ATOM 184 CA PRO A 16 7.436 -6.916 3.681 1.00 0.00 C ATOM 185 C PRO A 16 6.091 -7.597 3.911 1.00 0.00 C ATOM 186 O PRO A 16 5.809 -8.080 5.007 1.00 0.00 O ATOM 187 CB PRO A 16 7.469 -5.551 4.373 1.00 0.00 C ATOM 188 CG PRO A 16 7.080 -4.579 3.313 1.00 0.00 C ATOM 189 CD PRO A 16 7.617 -5.136 2.023 1.00 0.00 C ATOM 0 HA PRO A 16 8.179 -7.619 4.058 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.777 -5.517 5.214 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.461 -5.331 4.767 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.997 -4.464 3.268 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.497 -3.593 3.516 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.971 -4.891 1.180 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.605 -4.738 1.794 1.00 0.00 H new ATOM 197 N ILE A 17 5.265 -7.631 2.870 1.00 0.00 N ATOM 198 CA ILE A 17 3.951 -8.255 2.960 1.00 0.00 C ATOM 199 C ILE A 17 4.040 -9.761 2.736 1.00 0.00 C ATOM 200 O ILE A 17 3.826 -10.550 3.657 1.00 0.00 O ATOM 201 CB ILE A 17 2.971 -7.653 1.935 1.00 0.00 C ATOM 202 CG1 ILE A 17 3.001 -6.125 2.005 1.00 0.00 C ATOM 203 CG2 ILE A 17 1.562 -8.172 2.180 1.00 0.00 C ATOM 204 CD1 ILE A 17 2.127 -5.455 0.968 1.00 0.00 C ATOM 0 H ILE A 17 5.483 -7.234 1.956 1.00 0.00 H new ATOM 0 HA ILE A 17 3.578 -8.061 3.966 1.00 0.00 H new ATOM 0 HB ILE A 17 3.281 -7.959 0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.681 -5.809 2.998 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.028 -5.784 1.878 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.882 -7.737 1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.552 -9.258 2.085 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.241 -7.893 3.184 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.198 -4.373 1.077 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.461 -5.742 -0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.092 -5.767 1.108 1.00 0.00 H new ATOM 216 N CYS A 18 4.360 -10.153 1.508 1.00 0.00 N ATOM 217 CA CYS A 18 4.480 -11.564 1.162 1.00 0.00 C ATOM 218 C CYS A 18 5.841 -12.113 1.582 1.00 0.00 C ATOM 219 O CYS A 18 6.040 -13.327 1.645 1.00 0.00 O ATOM 220 CB CYS A 18 4.281 -11.761 -0.342 1.00 0.00 C ATOM 221 SG CYS A 18 5.572 -10.990 -1.370 1.00 0.00 S ATOM 0 H CYS A 18 4.541 -9.513 0.735 1.00 0.00 H new ATOM 0 HA CYS A 18 3.705 -12.111 1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.250 -12.829 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.312 -11.351 -0.626 1.00 0.00 H new ATOM 0 HG CYS A 18 5.618 -9.714 -1.124 1.00 0.00 H new ATOM 226 N LEU A 19 6.774 -11.212 1.868 1.00 0.00 N ATOM 227 CA LEU A 19 8.116 -11.605 2.283 1.00 0.00 C ATOM 228 C LEU A 19 8.809 -12.412 1.190 1.00 0.00 C ATOM 229 O LEU A 19 9.218 -13.551 1.412 1.00 0.00 O ATOM 230 CB LEU A 19 8.053 -12.422 3.575 1.00 0.00 C ATOM 231 CG LEU A 19 7.293 -11.783 4.737 1.00 0.00 C ATOM 232 CD1 LEU A 19 7.320 -12.692 5.957 1.00 0.00 C ATOM 233 CD2 LEU A 19 7.879 -10.420 5.073 1.00 0.00 C ATOM 0 H LEU A 19 6.626 -10.204 1.820 1.00 0.00 H new ATOM 0 HA LEU A 19 8.695 -10.699 2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.592 -13.384 3.351 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.073 -12.626 3.902 1.00 0.00 H new ATOM 0 HG LEU A 19 6.255 -11.645 4.434 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.774 -12.221 6.774 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.853 -13.645 5.711 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.353 -12.862 6.261 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.325 -9.980 5.902 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.926 -10.533 5.355 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.807 -9.768 4.202 1.00 0.00 H new ATOM 245 N GLU A 20 8.939 -11.812 0.011 1.00 0.00 N ATOM 246 CA GLU A 20 9.585 -12.476 -1.115 1.00 0.00 C ATOM 247 C GLU A 20 10.417 -11.486 -1.925 1.00 0.00 C ATOM 248 O GLU A 20 10.295 -10.272 -1.759 1.00 0.00 O ATOM 249 CB GLU A 20 8.538 -13.135 -2.016 1.00 0.00 C ATOM 250 CG GLU A 20 7.757 -14.244 -1.330 1.00 0.00 C ATOM 251 CD GLU A 20 6.477 -14.595 -2.063 1.00 0.00 C ATOM 252 OE1 GLU A 20 6.256 -14.052 -3.165 1.00 0.00 O ATOM 253 OE2 GLU A 20 5.697 -15.414 -1.534 1.00 0.00 O ATOM 0 H GLU A 20 8.606 -10.869 -0.189 1.00 0.00 H new ATOM 0 HA GLU A 20 10.249 -13.244 -0.719 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.841 -12.374 -2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.034 -13.542 -2.897 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.384 -15.132 -1.256 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.516 -13.938 -0.312 1.00 0.00 H new ATOM 260 N LEU A 21 11.265 -12.014 -2.802 1.00 0.00 N ATOM 261 CA LEU A 21 12.120 -11.178 -3.638 1.00 0.00 C ATOM 262 C LEU A 21 11.295 -10.139 -4.391 1.00 0.00 C ATOM 263 O LEU A 21 10.417 -10.482 -5.183 1.00 0.00 O ATOM 264 CB LEU A 21 12.899 -12.043 -4.630 1.00 0.00 C ATOM 265 CG LEU A 21 13.785 -11.292 -5.624 1.00 0.00 C ATOM 266 CD1 LEU A 21 14.971 -10.661 -4.912 1.00 0.00 C ATOM 267 CD2 LEU A 21 14.258 -12.226 -6.728 1.00 0.00 C ATOM 0 H LEU A 21 11.379 -13.016 -2.952 1.00 0.00 H new ATOM 0 HA LEU A 21 12.824 -10.657 -2.989 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.525 -12.734 -4.065 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.187 -12.646 -5.193 1.00 0.00 H new ATOM 0 HG LEU A 21 13.195 -10.496 -6.077 1.00 0.00 H new ATOM 0 HD11 LEU A 21 15.590 -10.131 -5.636 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.612 -9.960 -4.159 1.00 0.00 H new ATOM 0 HD13 LEU A 21 15.562 -11.440 -4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.887 -11.674 -7.426 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.831 -13.044 -6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.395 -12.629 -7.258 1.00 0.00 H new ATOM 279 N LEU A 22 11.586 -8.867 -4.141 1.00 0.00 N ATOM 280 CA LEU A 22 10.873 -7.776 -4.797 1.00 0.00 C ATOM 281 C LEU A 22 11.432 -7.522 -6.193 1.00 0.00 C ATOM 282 O LEU A 22 12.620 -7.241 -6.357 1.00 0.00 O ATOM 283 CB LEU A 22 10.968 -6.501 -3.957 1.00 0.00 C ATOM 284 CG LEU A 22 9.906 -5.435 -4.233 1.00 0.00 C ATOM 285 CD1 LEU A 22 8.513 -5.998 -4.001 1.00 0.00 C ATOM 286 CD2 LEU A 22 10.141 -4.210 -3.361 1.00 0.00 C ATOM 0 H LEU A 22 12.310 -8.566 -3.489 1.00 0.00 H new ATOM 0 HA LEU A 22 9.826 -8.064 -4.892 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.911 -6.778 -2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.950 -6.057 -4.117 1.00 0.00 H new ATOM 0 HG LEU A 22 9.984 -5.133 -5.277 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.770 -5.226 -4.202 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.347 -6.844 -4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.422 -6.328 -2.966 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.376 -3.462 -3.571 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.090 -4.496 -2.310 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.125 -3.793 -3.577 1.00 0.00 H new ATOM 298 N THR A 23 10.568 -7.621 -7.199 1.00 0.00 N ATOM 299 CA THR A 23 10.975 -7.401 -8.581 1.00 0.00 C ATOM 300 C THR A 23 10.132 -6.312 -9.235 1.00 0.00 C ATOM 301 O THR A 23 8.965 -6.530 -9.559 1.00 0.00 O ATOM 302 CB THR A 23 10.861 -8.692 -9.412 1.00 0.00 C ATOM 303 OG1 THR A 23 11.034 -8.397 -10.803 1.00 0.00 O ATOM 304 CG2 THR A 23 9.511 -9.359 -9.194 1.00 0.00 C ATOM 0 H THR A 23 9.581 -7.852 -7.082 1.00 0.00 H new ATOM 0 HA THR A 23 12.018 -7.084 -8.557 1.00 0.00 H new ATOM 0 HB THR A 23 11.644 -9.377 -9.086 1.00 0.00 H new ATOM 0 HG1 THR A 23 10.962 -9.224 -11.324 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.454 -10.269 -9.791 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.395 -9.609 -8.140 1.00 0.00 H new ATOM 0 HG23 THR A 23 8.716 -8.677 -9.495 1.00 0.00 H new ATOM 312 N GLU A 24 10.731 -5.141 -9.428 1.00 0.00 N ATOM 313 CA GLU A 24 10.034 -4.019 -10.044 1.00 0.00 C ATOM 314 C GLU A 24 8.709 -3.747 -9.337 1.00 0.00 C ATOM 315 O GLU A 24 7.628 -3.954 -9.888 1.00 0.00 O ATOM 316 CB GLU A 24 9.784 -4.298 -11.528 1.00 0.00 C ATOM 317 CG GLU A 24 11.018 -4.780 -12.273 1.00 0.00 C ATOM 318 CD GLU A 24 10.800 -4.861 -13.771 1.00 0.00 C ATOM 319 OE1 GLU A 24 10.122 -3.968 -14.321 1.00 0.00 O ATOM 320 OE2 GLU A 24 11.307 -5.817 -14.394 1.00 0.00 O ATOM 0 H GLU A 24 11.697 -4.945 -9.167 1.00 0.00 H new ATOM 0 HA GLU A 24 10.665 -3.136 -9.948 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.998 -5.048 -11.621 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.415 -3.389 -12.003 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.849 -4.106 -12.066 1.00 0.00 H new ATOM 0 HG3 GLU A 24 11.304 -5.763 -11.898 1.00 0.00 H new ATOM 327 N PRO A 25 8.794 -3.271 -8.086 1.00 0.00 N ATOM 328 CA PRO A 25 7.613 -2.960 -7.275 1.00 0.00 C ATOM 329 C PRO A 25 6.860 -1.739 -7.792 1.00 0.00 C ATOM 330 O PRO A 25 7.156 -1.226 -8.873 1.00 0.00 O ATOM 331 CB PRO A 25 8.198 -2.680 -5.889 1.00 0.00 C ATOM 332 CG PRO A 25 9.597 -2.240 -6.150 1.00 0.00 C ATOM 333 CD PRO A 25 10.050 -3.000 -7.366 1.00 0.00 C ATOM 0 HA PRO A 25 6.884 -3.770 -7.289 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.631 -1.908 -5.369 1.00 0.00 H new ATOM 0 HB3 PRO A 25 8.174 -3.571 -5.262 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.642 -1.165 -6.323 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.239 -2.453 -5.295 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.742 -2.414 -7.971 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.565 -3.922 -7.095 1.00 0.00 H new ATOM 341 N LEU A 26 5.886 -1.278 -7.016 1.00 0.00 N ATOM 342 CA LEU A 26 5.091 -0.116 -7.396 1.00 0.00 C ATOM 343 C LEU A 26 5.067 0.918 -6.274 1.00 0.00 C ATOM 344 O LEU A 26 4.414 0.721 -5.249 1.00 0.00 O ATOM 345 CB LEU A 26 3.663 -0.542 -7.743 1.00 0.00 C ATOM 346 CG LEU A 26 3.528 -1.803 -8.597 1.00 0.00 C ATOM 347 CD1 LEU A 26 2.062 -2.137 -8.827 1.00 0.00 C ATOM 348 CD2 LEU A 26 4.251 -1.628 -9.924 1.00 0.00 C ATOM 0 H LEU A 26 5.628 -1.691 -6.120 1.00 0.00 H new ATOM 0 HA LEU A 26 5.552 0.338 -8.273 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.115 -0.696 -6.813 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.177 0.281 -8.267 1.00 0.00 H new ATOM 0 HG LEU A 26 3.989 -2.633 -8.061 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.985 -3.037 -9.437 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.572 -2.305 -7.868 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.576 -1.308 -9.342 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.144 -2.535 -10.519 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.819 -0.786 -10.465 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.308 -1.437 -9.740 1.00 0.00 H new ATOM 360 N SER A 27 5.781 2.020 -6.477 1.00 0.00 N ATOM 361 CA SER A 27 5.843 3.085 -5.482 1.00 0.00 C ATOM 362 C SER A 27 4.442 3.516 -5.060 1.00 0.00 C ATOM 363 O SER A 27 3.591 3.812 -5.900 1.00 0.00 O ATOM 364 CB SER A 27 6.613 4.285 -6.036 1.00 0.00 C ATOM 365 OG SER A 27 7.758 3.867 -6.759 1.00 0.00 O ATOM 0 H SER A 27 6.325 2.199 -7.321 1.00 0.00 H new ATOM 0 HA SER A 27 6.365 2.700 -4.606 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.962 4.870 -6.686 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.915 4.937 -5.216 1.00 0.00 H new ATOM 0 HG SER A 27 8.232 4.652 -7.104 1.00 0.00 H new ATOM 371 N LEU A 28 4.209 3.550 -3.753 1.00 0.00 N ATOM 372 CA LEU A 28 2.911 3.945 -3.217 1.00 0.00 C ATOM 373 C LEU A 28 2.884 5.437 -2.901 1.00 0.00 C ATOM 374 O LEU A 28 3.848 6.155 -3.165 1.00 0.00 O ATOM 375 CB LEU A 28 2.591 3.140 -1.956 1.00 0.00 C ATOM 376 CG LEU A 28 2.401 1.635 -2.151 1.00 0.00 C ATOM 377 CD1 LEU A 28 1.972 0.978 -0.848 1.00 0.00 C ATOM 378 CD2 LEU A 28 1.382 1.364 -3.248 1.00 0.00 C ATOM 0 H LEU A 28 4.902 3.309 -3.044 1.00 0.00 H new ATOM 0 HA LEU A 28 2.155 3.738 -3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.395 3.294 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.683 3.546 -1.511 1.00 0.00 H new ATOM 0 HG LEU A 28 3.355 1.204 -2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.842 -0.093 -1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.737 1.142 -0.089 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.030 1.413 -0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.259 0.288 -3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.425 1.809 -2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.730 1.801 -4.184 1.00 0.00 H new ATOM 390 N ASP A 29 1.774 5.896 -2.333 1.00 0.00 N ATOM 391 CA ASP A 29 1.622 7.302 -1.978 1.00 0.00 C ATOM 392 C ASP A 29 2.274 7.596 -0.631 1.00 0.00 C ATOM 393 O ASP A 29 2.688 8.724 -0.363 1.00 0.00 O ATOM 394 CB ASP A 29 0.141 7.682 -1.936 1.00 0.00 C ATOM 395 CG ASP A 29 -0.518 7.300 -0.625 1.00 0.00 C ATOM 396 OD1 ASP A 29 -0.330 6.148 -0.181 1.00 0.00 O ATOM 397 OD2 ASP A 29 -1.223 8.152 -0.044 1.00 0.00 O ATOM 0 H ASP A 29 0.966 5.315 -2.109 1.00 0.00 H new ATOM 0 HA ASP A 29 2.121 7.900 -2.741 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.040 8.756 -2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.380 7.191 -2.758 1.00 0.00 H new ATOM 402 N CYS A 30 2.360 6.575 0.214 1.00 0.00 N ATOM 403 CA CYS A 30 2.960 6.722 1.535 1.00 0.00 C ATOM 404 C CYS A 30 4.476 6.565 1.464 1.00 0.00 C ATOM 405 O CYS A 30 5.205 7.093 2.303 1.00 0.00 O ATOM 406 CB CYS A 30 2.374 5.692 2.502 1.00 0.00 C ATOM 407 SG CYS A 30 2.908 3.981 2.179 1.00 0.00 S ATOM 0 H CYS A 30 2.021 5.635 0.008 1.00 0.00 H new ATOM 0 HA CYS A 30 2.733 7.723 1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.656 5.963 3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.286 5.738 2.449 1.00 0.00 H new ATOM 0 HG CYS A 30 2.950 3.321 3.298 1.00 0.00 H new ATOM 412 N GLY A 31 4.944 5.835 0.456 1.00 0.00 N ATOM 413 CA GLY A 31 6.370 5.621 0.294 1.00 0.00 C ATOM 414 C GLY A 31 6.784 4.200 0.618 1.00 0.00 C ATOM 415 O GLY A 31 7.665 3.975 1.448 1.00 0.00 O ATOM 0 H GLY A 31 4.361 5.388 -0.251 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.655 5.854 -0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.913 6.311 0.940 1.00 0.00 H new ATOM 419 N HIS A 32 6.146 3.236 -0.039 1.00 0.00 N ATOM 420 CA HIS A 32 6.452 1.827 0.184 1.00 0.00 C ATOM 421 C HIS A 32 6.420 1.050 -1.128 1.00 0.00 C ATOM 422 O HIS A 32 5.659 1.379 -2.038 1.00 0.00 O ATOM 423 CB HIS A 32 5.460 1.218 1.175 1.00 0.00 C ATOM 424 CG HIS A 32 5.844 1.422 2.609 1.00 0.00 C ATOM 425 ND1 HIS A 32 4.926 1.439 3.638 1.00 0.00 N ATOM 426 CD2 HIS A 32 7.054 1.617 3.182 1.00 0.00 C ATOM 427 CE1 HIS A 32 5.556 1.637 4.783 1.00 0.00 C ATOM 428 NE2 HIS A 32 6.848 1.748 4.533 1.00 0.00 N ATOM 0 H HIS A 32 5.415 3.405 -0.730 1.00 0.00 H new ATOM 0 HA HIS A 32 7.457 1.761 0.601 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.476 1.654 1.005 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.373 0.149 0.979 1.00 0.00 H new ATOM 0 HD1 HIS A 32 3.919 1.318 3.532 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.005 1.661 2.672 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.093 1.698 5.757 1.00 0.00 H new ATOM 436 N SER A 33 7.252 0.017 -1.219 1.00 0.00 N ATOM 437 CA SER A 33 7.322 -0.805 -2.422 1.00 0.00 C ATOM 438 C SER A 33 6.740 -2.192 -2.167 1.00 0.00 C ATOM 439 O SER A 33 7.071 -2.845 -1.177 1.00 0.00 O ATOM 440 CB SER A 33 8.771 -0.927 -2.898 1.00 0.00 C ATOM 441 OG SER A 33 9.530 0.207 -2.516 1.00 0.00 O ATOM 0 H SER A 33 7.887 -0.271 -0.474 1.00 0.00 H new ATOM 0 HA SER A 33 6.731 -0.320 -3.199 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.220 -1.827 -2.479 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.793 -1.035 -3.982 1.00 0.00 H new ATOM 0 HG SER A 33 10.453 0.104 -2.830 1.00 0.00 H new ATOM 447 N LEU A 34 5.870 -2.636 -3.068 1.00 0.00 N ATOM 448 CA LEU A 34 5.240 -3.946 -2.942 1.00 0.00 C ATOM 449 C LEU A 34 5.134 -4.631 -4.301 1.00 0.00 C ATOM 450 O LEU A 34 5.703 -4.166 -5.289 1.00 0.00 O ATOM 451 CB LEU A 34 3.851 -3.808 -2.318 1.00 0.00 C ATOM 452 CG LEU A 34 3.729 -2.812 -1.164 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.267 -2.533 -0.851 1.00 0.00 C ATOM 454 CD2 LEU A 34 4.451 -3.334 0.069 1.00 0.00 C ATOM 0 H LEU A 34 5.585 -2.109 -3.893 1.00 0.00 H new ATOM 0 HA LEU A 34 5.863 -4.561 -2.293 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.151 -3.515 -3.100 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.536 -4.788 -1.960 1.00 0.00 H new ATOM 0 HG LEU A 34 4.199 -1.876 -1.466 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.200 -1.822 -0.027 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.780 -2.114 -1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.771 -3.462 -0.569 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.354 -2.613 0.880 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.011 -4.284 0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.506 -3.480 -0.162 1.00 0.00 H new ATOM 466 N CYS A 35 4.401 -5.738 -4.343 1.00 0.00 N ATOM 467 CA CYS A 35 4.218 -6.488 -5.580 1.00 0.00 C ATOM 468 C CYS A 35 2.869 -6.165 -6.217 1.00 0.00 C ATOM 469 O CYS A 35 1.876 -5.956 -5.520 1.00 0.00 O ATOM 470 CB CYS A 35 4.320 -7.990 -5.311 1.00 0.00 C ATOM 471 SG CYS A 35 5.740 -8.464 -4.272 1.00 0.00 S ATOM 0 H CYS A 35 3.924 -6.136 -3.534 1.00 0.00 H new ATOM 0 HA CYS A 35 5.007 -6.196 -6.273 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.402 -8.325 -4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.389 -8.515 -6.264 1.00 0.00 H new ATOM 0 HG CYS A 35 5.597 -7.957 -3.084 1.00 0.00 H new ATOM 476 N ARG A 36 2.842 -6.127 -7.545 1.00 0.00 N ATOM 477 CA ARG A 36 1.616 -5.829 -8.276 1.00 0.00 C ATOM 478 C ARG A 36 0.485 -6.755 -7.840 1.00 0.00 C ATOM 479 O ARG A 36 -0.688 -6.386 -7.895 1.00 0.00 O ATOM 480 CB ARG A 36 1.849 -5.966 -9.782 1.00 0.00 C ATOM 481 CG ARG A 36 2.605 -7.226 -10.170 1.00 0.00 C ATOM 482 CD ARG A 36 2.296 -7.644 -11.599 1.00 0.00 C ATOM 483 NE ARG A 36 2.450 -6.538 -12.539 1.00 0.00 N ATOM 484 CZ ARG A 36 3.624 -6.138 -13.017 1.00 0.00 C ATOM 485 NH1 ARG A 36 4.738 -6.753 -12.646 1.00 0.00 N ATOM 486 NH2 ARG A 36 3.683 -5.123 -13.870 1.00 0.00 N ATOM 0 H ARG A 36 3.655 -6.299 -8.137 1.00 0.00 H new ATOM 0 HA ARG A 36 1.329 -4.802 -8.051 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.886 -5.959 -10.292 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.403 -5.097 -10.136 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.676 -7.056 -10.063 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.341 -8.034 -9.488 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.957 -8.460 -11.889 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.276 -8.026 -11.652 1.00 0.00 H new ATOM 0 HE ARG A 36 1.611 -6.045 -12.846 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.695 -7.535 -11.992 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.638 -6.444 -13.014 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.827 -4.649 -14.159 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.584 -4.817 -14.236 1.00 0.00 H new ATOM 500 N ALA A 37 0.845 -7.959 -7.408 1.00 0.00 N ATOM 501 CA ALA A 37 -0.139 -8.937 -6.961 1.00 0.00 C ATOM 502 C ALA A 37 -0.585 -8.653 -5.531 1.00 0.00 C ATOM 503 O ALA A 37 -1.780 -8.646 -5.232 1.00 0.00 O ATOM 504 CB ALA A 37 0.428 -10.344 -7.070 1.00 0.00 C ATOM 0 H ALA A 37 1.812 -8.281 -7.358 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.013 -8.858 -7.608 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.318 -11.064 -6.733 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.690 -10.551 -8.108 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.319 -10.426 -6.448 1.00 0.00 H new ATOM 510 N CYS A 38 0.382 -8.420 -4.650 1.00 0.00 N ATOM 511 CA CYS A 38 0.090 -8.136 -3.250 1.00 0.00 C ATOM 512 C CYS A 38 -0.871 -6.958 -3.123 1.00 0.00 C ATOM 513 O CYS A 38 -1.610 -6.850 -2.144 1.00 0.00 O ATOM 514 CB CYS A 38 1.383 -7.839 -2.488 1.00 0.00 C ATOM 515 SG CYS A 38 2.505 -9.267 -2.342 1.00 0.00 S ATOM 0 H CYS A 38 1.375 -8.422 -4.881 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.384 -9.017 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.909 -7.027 -2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.130 -7.486 -1.488 1.00 0.00 H new ATOM 0 HG CYS A 38 3.622 -9.005 -2.953 1.00 0.00 H new ATOM 520 N ILE A 39 -0.855 -6.078 -4.118 1.00 0.00 N ATOM 521 CA ILE A 39 -1.725 -4.909 -4.118 1.00 0.00 C ATOM 522 C ILE A 39 -3.082 -5.234 -4.733 1.00 0.00 C ATOM 523 O ILE A 39 -4.125 -5.006 -4.120 1.00 0.00 O ATOM 524 CB ILE A 39 -1.092 -3.736 -4.890 1.00 0.00 C ATOM 525 CG1 ILE A 39 0.254 -3.356 -4.270 1.00 0.00 C ATOM 526 CG2 ILE A 39 -2.033 -2.540 -4.901 1.00 0.00 C ATOM 527 CD1 ILE A 39 1.344 -3.116 -5.291 1.00 0.00 C ATOM 0 H ILE A 39 -0.249 -6.153 -4.935 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.861 -4.617 -3.077 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.921 -4.048 -5.920 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.126 -2.456 -3.668 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.570 -4.150 -3.593 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.572 -1.719 -5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.970 -2.818 -5.384 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.232 -2.225 -3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.269 -2.851 -4.780 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.500 -4.022 -5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.049 -2.302 -5.953 1.00 0.00 H new ATOM 539 N THR A 40 -3.062 -5.770 -5.949 1.00 0.00 N ATOM 540 CA THR A 40 -4.290 -6.128 -6.648 1.00 0.00 C ATOM 541 C THR A 40 -5.028 -7.247 -5.923 1.00 0.00 C ATOM 542 O THR A 40 -4.415 -8.076 -5.251 1.00 0.00 O ATOM 543 CB THR A 40 -4.005 -6.569 -8.096 1.00 0.00 C ATOM 544 OG1 THR A 40 -3.168 -5.606 -8.746 1.00 0.00 O ATOM 545 CG2 THR A 40 -5.300 -6.733 -8.877 1.00 0.00 C ATOM 0 H THR A 40 -2.208 -5.966 -6.471 1.00 0.00 H new ATOM 0 HA THR A 40 -4.916 -5.236 -6.665 1.00 0.00 H new ATOM 0 HB THR A 40 -3.494 -7.531 -8.065 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.243 -5.718 -8.441 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.073 -7.045 -9.896 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.922 -7.488 -8.396 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.835 -5.783 -8.899 1.00 0.00 H new ATOM 553 N VAL A 41 -6.350 -7.266 -6.064 1.00 0.00 N ATOM 554 CA VAL A 41 -7.173 -8.286 -5.424 1.00 0.00 C ATOM 555 C VAL A 41 -6.675 -9.687 -5.764 1.00 0.00 C ATOM 556 O VAL A 41 -6.571 -10.053 -6.934 1.00 0.00 O ATOM 557 CB VAL A 41 -8.649 -8.162 -5.845 1.00 0.00 C ATOM 558 CG1 VAL A 41 -9.496 -9.207 -5.135 1.00 0.00 C ATOM 559 CG2 VAL A 41 -9.167 -6.760 -5.562 1.00 0.00 C ATOM 0 H VAL A 41 -6.874 -6.587 -6.616 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.095 -8.127 -4.349 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.720 -8.340 -6.918 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.536 -9.104 -5.445 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.137 -10.203 -5.394 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.423 -9.064 -4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.212 -6.690 -5.866 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.084 -6.550 -4.496 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.577 -6.034 -6.122 1.00 0.00 H new ATOM 735 N SER A 54 -7.355 -1.836 -1.931 1.00 0.00 N ATOM 736 CA SER A 54 -6.020 -2.253 -1.520 1.00 0.00 C ATOM 737 C SER A 54 -5.406 -1.239 -0.559 1.00 0.00 C ATOM 738 O SER A 54 -5.106 -0.108 -0.940 1.00 0.00 O ATOM 739 CB SER A 54 -5.117 -2.424 -2.743 1.00 0.00 C ATOM 740 OG SER A 54 -5.179 -1.287 -3.586 1.00 0.00 O ATOM 0 HA SER A 54 -6.108 -3.210 -1.005 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.089 -2.585 -2.420 1.00 0.00 H new ATOM 0 HB3 SER A 54 -5.419 -3.311 -3.300 1.00 0.00 H new ATOM 0 HG SER A 54 -4.334 -0.794 -3.533 1.00 0.00 H new ATOM 746 N SER A 55 -5.222 -1.654 0.691 1.00 0.00 N ATOM 747 CA SER A 55 -4.648 -0.782 1.709 1.00 0.00 C ATOM 748 C SER A 55 -3.158 -1.060 1.885 1.00 0.00 C ATOM 749 O SER A 55 -2.575 -1.867 1.160 1.00 0.00 O ATOM 750 CB SER A 55 -5.375 -0.971 3.042 1.00 0.00 C ATOM 751 OG SER A 55 -5.592 -2.345 3.313 1.00 0.00 O ATOM 0 H SER A 55 -5.462 -2.588 1.022 1.00 0.00 H new ATOM 0 HA SER A 55 -4.771 0.250 1.380 1.00 0.00 H new ATOM 0 HB2 SER A 55 -4.789 -0.526 3.846 1.00 0.00 H new ATOM 0 HB3 SER A 55 -6.330 -0.447 3.017 1.00 0.00 H new ATOM 0 HG SER A 55 -6.056 -2.440 4.171 1.00 0.00 H new ATOM 757 N CYS A 56 -2.547 -0.386 2.853 1.00 0.00 N ATOM 758 CA CYS A 56 -1.126 -0.558 3.126 1.00 0.00 C ATOM 759 C CYS A 56 -0.911 -1.372 4.399 1.00 0.00 C ATOM 760 O CYS A 56 -0.940 -0.849 5.513 1.00 0.00 O ATOM 761 CB CYS A 56 -0.442 0.805 3.258 1.00 0.00 C ATOM 762 SG CYS A 56 1.353 0.769 2.948 1.00 0.00 S ATOM 0 H CYS A 56 -3.015 0.285 3.462 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.684 -1.100 2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.907 1.502 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -0.619 1.193 4.261 1.00 0.00 H new ATOM 0 HG CYS A 56 1.758 1.955 2.604 1.00 0.00 H new ATOM 767 N PRO A 57 -0.690 -2.684 4.231 1.00 0.00 N ATOM 768 CA PRO A 57 -0.465 -3.599 5.354 1.00 0.00 C ATOM 769 C PRO A 57 0.878 -3.361 6.036 1.00 0.00 C ATOM 770 O PRO A 57 1.170 -3.949 7.078 1.00 0.00 O ATOM 771 CB PRO A 57 -0.493 -4.981 4.697 1.00 0.00 C ATOM 772 CG PRO A 57 -0.101 -4.735 3.281 1.00 0.00 C ATOM 773 CD PRO A 57 -0.642 -3.376 2.932 1.00 0.00 C ATOM 0 HA PRO A 57 -1.209 -3.470 6.140 1.00 0.00 H new ATOM 0 HB2 PRO A 57 0.199 -5.666 5.186 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.484 -5.430 4.761 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.982 -4.765 3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.514 -5.500 2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.003 -2.856 2.224 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.629 -3.442 2.475 1.00 0.00 H new ATOM 781 N VAL A 58 1.692 -2.494 5.443 1.00 0.00 N ATOM 782 CA VAL A 58 3.004 -2.176 5.994 1.00 0.00 C ATOM 783 C VAL A 58 2.894 -1.156 7.122 1.00 0.00 C ATOM 784 O VAL A 58 3.503 -1.316 8.180 1.00 0.00 O ATOM 785 CB VAL A 58 3.950 -1.626 4.910 1.00 0.00 C ATOM 786 CG1 VAL A 58 5.363 -1.484 5.457 1.00 0.00 C ATOM 787 CG2 VAL A 58 3.933 -2.524 3.683 1.00 0.00 C ATOM 0 H VAL A 58 1.466 -1.999 4.580 1.00 0.00 H new ATOM 0 HA VAL A 58 3.416 -3.106 6.387 1.00 0.00 H new ATOM 0 HB VAL A 58 3.599 -0.637 4.613 1.00 0.00 H new ATOM 0 HG11 VAL A 58 6.017 -1.094 4.677 1.00 0.00 H new ATOM 0 HG12 VAL A 58 5.358 -0.797 6.304 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.727 -2.459 5.782 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.607 -2.120 2.927 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.258 -3.526 3.961 1.00 0.00 H new ATOM 0 HG23 VAL A 58 2.921 -2.570 3.280 1.00 0.00 H new ATOM 797 N CYS A 59 2.112 -0.107 6.889 1.00 0.00 N ATOM 798 CA CYS A 59 1.920 0.940 7.885 1.00 0.00 C ATOM 799 C CYS A 59 0.444 1.308 8.011 1.00 0.00 C ATOM 800 O CYS A 59 -0.065 1.507 9.113 1.00 0.00 O ATOM 801 CB CYS A 59 2.736 2.180 7.515 1.00 0.00 C ATOM 802 SG CYS A 59 2.501 2.740 5.798 1.00 0.00 S ATOM 0 H CYS A 59 1.601 0.040 6.019 1.00 0.00 H new ATOM 0 HA CYS A 59 2.265 0.559 8.847 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.469 2.993 8.191 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.793 1.967 7.675 1.00 0.00 H new ATOM 0 HG CYS A 59 2.061 1.752 5.076 1.00 0.00 H new ATOM 807 N GLY A 60 -0.237 1.395 6.873 1.00 0.00 N ATOM 808 CA GLY A 60 -1.647 1.738 6.877 1.00 0.00 C ATOM 809 C GLY A 60 -1.903 3.144 6.370 1.00 0.00 C ATOM 810 O GLY A 60 -1.948 4.094 7.152 1.00 0.00 O ATOM 0 H GLY A 60 0.162 1.234 5.948 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -2.193 1.027 6.257 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.038 1.644 7.890 1.00 0.00 H new ATOM 814 N ILE A 61 -2.070 3.277 5.059 1.00 0.00 N ATOM 815 CA ILE A 61 -2.322 4.577 4.449 1.00 0.00 C ATOM 816 C ILE A 61 -3.304 4.459 3.289 1.00 0.00 C ATOM 817 O ILE A 61 -2.926 4.090 2.177 1.00 0.00 O ATOM 818 CB ILE A 61 -1.019 5.223 3.941 1.00 0.00 C ATOM 819 CG1 ILE A 61 -0.032 5.408 5.095 1.00 0.00 C ATOM 820 CG2 ILE A 61 -1.315 6.556 3.270 1.00 0.00 C ATOM 821 CD1 ILE A 61 -0.505 6.392 6.143 1.00 0.00 C ATOM 0 H ILE A 61 -2.035 2.501 4.398 1.00 0.00 H new ATOM 0 HA ILE A 61 -2.754 5.211 5.224 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.566 4.560 3.204 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.146 4.443 5.569 1.00 0.00 H new ATOM 0 HG13 ILE A 61 0.923 5.747 4.695 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -0.384 7.000 2.916 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.985 6.397 2.425 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.788 7.227 3.987 1.00 0.00 H new ATOM 0 HD11 ILE A 61 0.244 6.473 6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.655 7.369 5.683 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -1.445 6.044 6.571 1.00 0.00 H new ATOM 833 N SER A 62 -4.567 4.777 3.555 1.00 0.00 N ATOM 834 CA SER A 62 -5.605 4.705 2.533 1.00 0.00 C ATOM 835 C SER A 62 -5.186 5.466 1.279 1.00 0.00 C ATOM 836 O SER A 62 -5.157 6.697 1.268 1.00 0.00 O ATOM 837 CB SER A 62 -6.920 5.270 3.072 1.00 0.00 C ATOM 838 OG SER A 62 -7.321 4.593 4.251 1.00 0.00 O ATOM 0 H SER A 62 -4.896 5.087 4.469 1.00 0.00 H new ATOM 0 HA SER A 62 -5.749 3.657 2.269 1.00 0.00 H new ATOM 0 HB2 SER A 62 -6.804 6.333 3.281 1.00 0.00 H new ATOM 0 HB3 SER A 62 -7.697 5.177 2.313 1.00 0.00 H new ATOM 0 HG SER A 62 -8.163 4.974 4.577 1.00 0.00 H new ATOM 844 N TYR A 63 -4.864 4.725 0.225 1.00 0.00 N ATOM 845 CA TYR A 63 -4.445 5.329 -1.034 1.00 0.00 C ATOM 846 C TYR A 63 -5.349 4.885 -2.180 1.00 0.00 C ATOM 847 O TYR A 63 -6.003 3.845 -2.101 1.00 0.00 O ATOM 848 CB TYR A 63 -2.993 4.960 -1.343 1.00 0.00 C ATOM 849 CG TYR A 63 -2.806 3.509 -1.728 1.00 0.00 C ATOM 850 CD1 TYR A 63 -2.628 2.530 -0.758 1.00 0.00 C ATOM 851 CD2 TYR A 63 -2.806 3.118 -3.061 1.00 0.00 C ATOM 852 CE1 TYR A 63 -2.457 1.204 -1.104 1.00 0.00 C ATOM 853 CE2 TYR A 63 -2.636 1.794 -3.417 1.00 0.00 C ATOM 854 CZ TYR A 63 -2.462 0.841 -2.435 1.00 0.00 C ATOM 855 OH TYR A 63 -2.291 -0.479 -2.786 1.00 0.00 O ATOM 0 H TYR A 63 -4.885 3.705 0.217 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.524 6.411 -0.932 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.631 5.592 -2.154 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.378 5.178 -0.470 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -2.623 2.811 0.285 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.941 3.862 -3.832 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -2.320 0.456 -0.337 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.639 1.507 -4.458 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.419 -1.046 -1.997 1.00 0.00 H new ATOM 865 N SER A 64 -5.380 5.680 -3.244 1.00 0.00 N ATOM 866 CA SER A 64 -6.205 5.372 -4.406 1.00 0.00 C ATOM 867 C SER A 64 -5.417 4.567 -5.435 1.00 0.00 C ATOM 868 O SER A 64 -4.209 4.750 -5.589 1.00 0.00 O ATOM 869 CB SER A 64 -6.730 6.661 -5.042 1.00 0.00 C ATOM 870 OG SER A 64 -7.933 6.426 -5.753 1.00 0.00 O ATOM 0 H SER A 64 -4.843 6.543 -3.326 1.00 0.00 H new ATOM 0 HA SER A 64 -7.050 4.771 -4.071 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.902 7.408 -4.268 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.978 7.069 -5.718 1.00 0.00 H new ATOM 0 HG SER A 64 -8.249 7.265 -6.148 1.00 0.00 H new