USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 361 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 311 CYS SG : rot 31:sc= -1.17! USER MOD Set 1.2: A 314 CYS SG : rot -155:sc= -2.11! USER MOD Set 1.3: A 337 CYS SG : rot -45:sc= 0.922 USER MOD Set 1.4: A 339 SER OG : rot 180:sc= 0.00143 USER MOD Set 1.5: A 340 CYS SG : rot 156:sc= 2.22 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.0989 USER MOD Set 2.2: A 319 HIS : no HD1:sc= -2.21! C(o=-4.5!,f=-7.7!) USER MOD Set 2.3: A 322 CYS SG : rot -152:sc= -2.36! USER MOD Set 3.1: A 295 ASN : amide:sc= -1.87! C(o=-1.9!,f=-4.4!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ -111:sc=-0.00496 (180deg=-0.071) USER MOD Single : A 299 CYS SG : rot 180:sc= -4.16! USER MOD Single : A 310 CYS SG : rot 150:sc= -2.05! USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot 180:sc= 0.0174 USER MOD Single : A 334 THR OG1 : rot 47:sc= 0.0726 USER MOD Single : A 338 SER OG : rot 180:sc= 0.00451 USER MOD Single : B 1 ALA N :NH3+ -137:sc= 1.41 (180deg=0.501) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.154 -9.036 0.250 1.00 0.40 N ATOM 87 CA ASN A 295 6.155 -7.590 0.074 1.00 0.28 C ATOM 88 C ASN A 295 7.292 -7.180 -0.851 1.00 0.27 C ATOM 89 O ASN A 295 8.414 -7.674 -0.723 1.00 0.33 O ATOM 90 CB ASN A 295 6.274 -6.879 1.429 1.00 0.26 C ATOM 91 CG ASN A 295 7.152 -7.605 2.444 1.00 0.37 C ATOM 92 OD1 ASN A 295 6.852 -7.611 3.637 1.00 1.07 O ATOM 93 ND2 ASN A 295 8.257 -8.190 1.995 1.00 1.25 N ATOM 0 HA ASN A 295 5.210 -7.292 -0.380 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.677 -5.879 1.267 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.276 -6.757 1.851 1.00 0.26 H new ATOM 0 HD21 ASN A 295 8.885 -8.662 2.646 1.00 1.25 H new ATOM 0 HD22 ASN A 295 8.478 -8.167 0.999 1.00 1.25 H new ATOM 100 N GLU A 296 6.988 -6.294 -1.788 1.00 0.26 N ATOM 101 CA GLU A 296 7.966 -5.842 -2.774 1.00 0.31 C ATOM 102 C GLU A 296 9.019 -4.952 -2.131 1.00 0.23 C ATOM 103 O GLU A 296 8.749 -4.271 -1.141 1.00 0.31 O ATOM 104 CB GLU A 296 7.281 -5.095 -3.920 1.00 0.47 C ATOM 105 CG GLU A 296 6.300 -5.951 -4.700 1.00 0.63 C ATOM 106 CD GLU A 296 6.067 -5.430 -6.102 1.00 0.83 C ATOM 107 OE1 GLU A 296 6.795 -5.825 -7.029 1.00 0.98 O ATOM 108 OE2 GLU A 296 5.134 -4.617 -6.283 1.00 1.11 O ATOM 0 H GLU A 296 6.066 -5.870 -1.889 1.00 0.26 H new ATOM 0 HA GLU A 296 8.458 -6.727 -3.178 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.755 -4.230 -3.516 1.00 0.47 H new ATOM 0 HB3 GLU A 296 8.042 -4.716 -4.602 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.676 -6.973 -4.753 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.350 -5.988 -4.167 1.00 0.63 H new ATOM 115 N ASP A 297 10.216 -4.949 -2.709 1.00 0.22 N ATOM 116 CA ASP A 297 11.335 -4.188 -2.160 1.00 0.20 C ATOM 117 C ASP A 297 11.499 -2.889 -2.919 1.00 0.19 C ATOM 118 O ASP A 297 12.480 -2.163 -2.736 1.00 0.30 O ATOM 119 CB ASP A 297 12.639 -4.977 -2.251 1.00 0.28 C ATOM 120 CG ASP A 297 12.534 -6.370 -1.674 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.726 -6.532 -0.453 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.274 -7.317 -2.443 1.00 0.49 O ATOM 0 H ASP A 297 10.437 -5.466 -3.560 1.00 0.22 H new ATOM 0 HA ASP A 297 11.115 -3.987 -1.111 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.942 -5.045 -3.296 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.423 -4.432 -1.726 1.00 0.28 H new ATOM 127 N GLU A 298 10.545 -2.607 -3.786 1.00 0.21 N ATOM 128 CA GLU A 298 10.557 -1.383 -4.556 1.00 0.25 C ATOM 129 C GLU A 298 9.163 -0.789 -4.552 1.00 0.25 C ATOM 130 O GLU A 298 8.171 -1.512 -4.629 1.00 0.40 O ATOM 131 CB GLU A 298 10.998 -1.615 -6.006 1.00 0.42 C ATOM 132 CG GLU A 298 11.895 -2.824 -6.223 1.00 0.89 C ATOM 133 CD GLU A 298 11.098 -4.087 -6.474 1.00 1.81 C ATOM 134 OE1 GLU A 298 10.500 -4.203 -7.564 1.00 2.25 O ATOM 135 OE2 GLU A 298 11.069 -4.973 -5.594 1.00 2.53 O ATOM 0 H GLU A 298 9.748 -3.215 -3.974 1.00 0.21 H new ATOM 0 HA GLU A 298 11.275 -0.704 -4.096 1.00 0.25 H new ATOM 0 HB2 GLU A 298 10.109 -1.726 -6.626 1.00 0.42 H new ATOM 0 HB3 GLU A 298 11.522 -0.726 -6.357 1.00 0.42 H new ATOM 0 HG2 GLU A 298 12.555 -2.638 -7.070 1.00 0.89 H new ATOM 0 HG3 GLU A 298 12.531 -2.965 -5.349 1.00 0.89 H new ATOM 142 N CYS A 299 9.098 0.521 -4.446 1.00 0.18 N ATOM 143 CA CYS A 299 7.832 1.230 -4.470 1.00 0.17 C ATOM 144 C CYS A 299 7.147 1.053 -5.822 1.00 0.18 C ATOM 145 O CYS A 299 7.786 1.147 -6.861 1.00 0.21 O ATOM 146 CB CYS A 299 8.087 2.708 -4.195 1.00 0.17 C ATOM 147 SG CYS A 299 6.613 3.767 -4.298 1.00 0.17 S ATOM 0 H CYS A 299 9.914 1.123 -4.341 1.00 0.18 H new ATOM 0 HA CYS A 299 7.174 0.824 -3.702 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.521 2.809 -3.200 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.830 3.073 -4.905 1.00 0.17 H new ATOM 0 HG CYS A 299 6.945 4.998 -4.045 1.00 0.17 H new ATOM 152 N ALA A 300 5.841 0.814 -5.804 1.00 0.21 N ATOM 153 CA ALA A 300 5.076 0.631 -7.036 1.00 0.26 C ATOM 154 C ALA A 300 4.969 1.937 -7.820 1.00 0.26 C ATOM 155 O ALA A 300 4.567 1.949 -8.981 1.00 0.31 O ATOM 156 CB ALA A 300 3.696 0.093 -6.713 1.00 0.31 C ATOM 0 H ALA A 300 5.287 0.742 -4.950 1.00 0.21 H new ATOM 0 HA ALA A 300 5.603 -0.090 -7.661 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.132 -0.041 -7.636 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.789 -0.866 -6.203 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.173 0.798 -6.067 1.00 0.31 H new ATOM 162 N VAL A 301 5.323 3.032 -7.164 1.00 0.22 N ATOM 163 CA VAL A 301 5.312 4.345 -7.789 1.00 0.23 C ATOM 164 C VAL A 301 6.517 4.528 -8.716 1.00 0.25 C ATOM 165 O VAL A 301 6.358 4.738 -9.916 1.00 0.31 O ATOM 166 CB VAL A 301 5.295 5.467 -6.723 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.449 6.843 -7.355 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.013 5.405 -5.907 1.00 0.22 C ATOM 0 H VAL A 301 5.624 3.036 -6.189 1.00 0.22 H new ATOM 0 HA VAL A 301 4.402 4.413 -8.385 1.00 0.23 H new ATOM 0 HB VAL A 301 6.146 5.306 -6.062 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.432 7.605 -6.576 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.397 6.893 -7.891 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.628 7.018 -8.051 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.017 6.201 -5.162 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.155 5.531 -6.567 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.947 4.439 -5.406 1.00 0.22 H new ATOM 178 N CYS A 302 7.720 4.428 -8.163 1.00 0.25 N ATOM 179 CA CYS A 302 8.926 4.722 -8.933 1.00 0.31 C ATOM 180 C CYS A 302 9.947 3.593 -8.885 1.00 0.29 C ATOM 181 O CYS A 302 11.042 3.712 -9.434 1.00 0.33 O ATOM 182 CB CYS A 302 9.550 6.009 -8.420 1.00 0.34 C ATOM 183 SG CYS A 302 9.823 6.028 -6.615 1.00 0.29 S ATOM 0 H CYS A 302 7.888 4.149 -7.196 1.00 0.25 H new ATOM 0 HA CYS A 302 8.629 4.833 -9.976 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.504 6.165 -8.924 1.00 0.34 H new ATOM 0 HB3 CYS A 302 8.906 6.846 -8.689 1.00 0.34 H new ATOM 0 HG CYS A 302 10.359 7.161 -6.269 1.00 0.29 H new ATOM 188 N ARG A 303 9.575 2.498 -8.235 1.00 0.27 N ATOM 189 CA ARG A 303 10.422 1.311 -8.130 1.00 0.30 C ATOM 190 C ARG A 303 11.770 1.611 -7.491 1.00 0.26 C ATOM 191 O ARG A 303 12.801 1.082 -7.899 1.00 0.29 O ATOM 192 CB ARG A 303 10.577 0.653 -9.497 1.00 0.41 C ATOM 193 CG ARG A 303 9.284 0.005 -9.953 1.00 0.54 C ATOM 194 CD ARG A 303 8.950 -1.193 -9.070 1.00 0.66 C ATOM 195 NE ARG A 303 7.551 -1.609 -9.167 1.00 1.24 N ATOM 196 CZ ARG A 303 7.048 -2.653 -8.504 1.00 1.48 C ATOM 197 NH1 ARG A 303 7.850 -3.454 -7.816 1.00 1.13 N ATOM 198 NH2 ARG A 303 5.753 -2.921 -8.561 1.00 2.38 N ATOM 0 H ARG A 303 8.675 2.405 -7.763 1.00 0.27 H new ATOM 0 HA ARG A 303 9.925 0.607 -7.462 1.00 0.30 H new ATOM 0 HB2 ARG A 303 10.888 1.399 -10.228 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.366 -0.098 -9.453 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.472 0.731 -9.914 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.376 -0.315 -10.991 1.00 0.54 H new ATOM 0 HD2 ARG A 303 9.591 -2.030 -9.347 1.00 0.66 H new ATOM 0 HD3 ARG A 303 9.178 -0.946 -8.033 1.00 0.66 H new ATOM 0 HE ARG A 303 6.928 -1.074 -9.772 1.00 1.24 H new ATOM 0 HH11 ARG A 303 8.854 -3.273 -7.792 1.00 1.13 H new ATOM 0 HH12 ARG A 303 7.463 -4.251 -7.310 1.00 1.13 H new ATOM 0 HH21 ARG A 303 5.133 -2.328 -9.114 1.00 2.38 H new ATOM 0 HH22 ARG A 303 5.375 -3.720 -8.052 1.00 2.38 H new ATOM 212 N ASP A 304 11.745 2.457 -6.474 1.00 0.24 N ATOM 213 CA ASP A 304 12.922 2.703 -5.662 1.00 0.27 C ATOM 214 C ASP A 304 12.715 2.029 -4.307 1.00 0.24 C ATOM 215 O ASP A 304 11.652 1.456 -4.061 1.00 0.31 O ATOM 216 CB ASP A 304 13.154 4.204 -5.492 1.00 0.34 C ATOM 217 CG ASP A 304 14.612 4.556 -5.253 1.00 0.77 C ATOM 218 OD1 ASP A 304 15.235 3.939 -4.362 1.00 1.21 O ATOM 219 OD2 ASP A 304 15.146 5.441 -5.952 1.00 1.54 O ATOM 0 H ASP A 304 10.919 2.985 -6.192 1.00 0.24 H new ATOM 0 HA ASP A 304 13.805 2.290 -6.149 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.802 4.724 -6.383 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.557 4.566 -4.655 1.00 0.34 H new ATOM 224 N GLY A 305 13.699 2.108 -3.433 1.00 0.27 N ATOM 225 CA GLY A 305 13.615 1.418 -2.161 1.00 0.31 C ATOM 226 C GLY A 305 13.781 2.360 -0.991 1.00 0.35 C ATOM 227 O GLY A 305 13.905 3.570 -1.177 1.00 0.70 O ATOM 0 H GLY A 305 14.558 2.638 -3.578 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.652 0.913 -2.086 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.383 0.646 -2.116 1.00 0.31 H new ATOM 231 N GLY A 306 13.780 1.812 0.210 1.00 0.33 N ATOM 232 CA GLY A 306 13.922 2.625 1.399 1.00 0.35 C ATOM 233 C GLY A 306 12.788 2.407 2.375 1.00 0.34 C ATOM 234 O GLY A 306 12.474 1.265 2.721 1.00 0.40 O ATOM 0 H GLY A 306 13.683 0.812 0.386 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.869 2.392 1.886 1.00 0.35 H new ATOM 0 HA3 GLY A 306 13.959 3.677 1.116 1.00 0.35 H new ATOM 238 N GLU A 307 12.172 3.502 2.811 1.00 0.37 N ATOM 239 CA GLU A 307 11.051 3.448 3.743 1.00 0.42 C ATOM 240 C GLU A 307 9.779 3.000 3.028 1.00 0.33 C ATOM 241 O GLU A 307 8.970 3.825 2.597 1.00 0.39 O ATOM 242 CB GLU A 307 10.838 4.820 4.392 1.00 0.59 C ATOM 243 CG GLU A 307 12.093 5.388 5.033 1.00 0.74 C ATOM 244 CD GLU A 307 11.850 6.703 5.742 1.00 1.17 C ATOM 245 OE1 GLU A 307 11.733 7.743 5.060 1.00 1.91 O ATOM 246 OE2 GLU A 307 11.780 6.704 6.991 1.00 1.51 O ATOM 0 H GLU A 307 12.434 4.447 2.530 1.00 0.37 H new ATOM 0 HA GLU A 307 11.283 2.721 4.521 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.477 5.518 3.637 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.058 4.738 5.149 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.490 4.665 5.746 1.00 0.74 H new ATOM 0 HG3 GLU A 307 12.854 5.530 4.266 1.00 0.74 H new ATOM 253 N LEU A 308 9.615 1.691 2.901 1.00 0.24 N ATOM 254 CA LEU A 308 8.487 1.130 2.174 1.00 0.16 C ATOM 255 C LEU A 308 7.305 0.844 3.086 1.00 0.15 C ATOM 256 O LEU A 308 7.467 0.338 4.199 1.00 0.21 O ATOM 257 CB LEU A 308 8.892 -0.163 1.469 1.00 0.16 C ATOM 258 CG LEU A 308 9.900 -0.010 0.332 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.322 -1.377 -0.167 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.316 0.813 -0.809 1.00 0.14 C ATOM 0 H LEU A 308 10.251 0.997 3.293 1.00 0.24 H new ATOM 0 HA LEU A 308 8.184 1.877 1.440 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.309 -0.844 2.211 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.993 -0.636 1.072 1.00 0.16 H new ATOM 0 HG LEU A 308 10.774 0.518 0.713 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.041 -1.262 -0.978 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.781 -1.936 0.648 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.448 -1.917 -0.531 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.054 0.907 -1.605 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.426 0.318 -1.196 1.00 0.14 H new ATOM 0 HD23 LEU A 308 9.049 1.805 -0.443 1.00 0.14 H new ATOM 272 N ILE A 309 6.123 1.165 2.589 1.00 0.12 N ATOM 273 CA ILE A 309 4.873 0.812 3.238 1.00 0.12 C ATOM 274 C ILE A 309 4.045 -0.045 2.279 1.00 0.11 C ATOM 275 O ILE A 309 3.724 0.376 1.171 1.00 0.15 O ATOM 276 CB ILE A 309 4.076 2.066 3.685 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.726 1.665 4.294 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.890 3.042 2.530 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.867 2.844 4.700 1.00 0.21 C ATOM 0 H ILE A 309 6.003 1.682 1.718 1.00 0.12 H new ATOM 0 HA ILE A 309 5.096 0.247 4.143 1.00 0.12 H new ATOM 0 HB ILE A 309 4.655 2.575 4.455 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.178 1.059 3.573 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.904 1.038 5.168 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.328 3.910 2.874 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.865 3.363 2.164 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.343 2.552 1.724 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.929 2.483 5.122 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.395 3.439 5.445 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.658 3.460 3.825 1.00 0.21 H new ATOM 291 N CYS A 310 3.737 -1.256 2.697 1.00 0.12 N ATOM 292 CA CYS A 310 3.112 -2.229 1.822 1.00 0.12 C ATOM 293 C CYS A 310 1.658 -2.458 2.218 1.00 0.11 C ATOM 294 O CYS A 310 1.295 -2.371 3.400 1.00 0.12 O ATOM 295 CB CYS A 310 3.885 -3.545 1.889 1.00 0.14 C ATOM 296 SG CYS A 310 5.648 -3.349 2.254 1.00 1.36 S ATOM 0 H CYS A 310 3.911 -1.592 3.644 1.00 0.12 H new ATOM 0 HA CYS A 310 3.131 -1.846 0.802 1.00 0.12 H new ATOM 0 HB2 CYS A 310 3.435 -4.180 2.653 1.00 0.14 H new ATOM 0 HB3 CYS A 310 3.778 -4.066 0.938 1.00 0.14 H new ATOM 0 HG CYS A 310 6.076 -4.394 2.898 1.00 1.36 H new ATOM 302 N CYS A 311 0.832 -2.733 1.218 1.00 0.11 N ATOM 303 CA CYS A 311 -0.580 -3.016 1.433 1.00 0.12 C ATOM 304 C CYS A 311 -0.764 -4.410 2.016 1.00 0.14 C ATOM 305 O CYS A 311 0.090 -5.282 1.834 1.00 0.17 O ATOM 306 CB CYS A 311 -1.345 -2.888 0.117 1.00 0.16 C ATOM 307 SG CYS A 311 -3.126 -3.256 0.238 1.00 0.20 S ATOM 0 H CYS A 311 1.120 -2.766 0.240 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.976 -2.291 2.145 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.222 -1.874 -0.263 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.897 -3.560 -0.616 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.555 -2.939 1.424 1.00 0.20 H new ATOM 312 N ASP A 312 -1.845 -4.611 2.752 1.00 0.19 N ATOM 313 CA ASP A 312 -2.144 -5.927 3.302 1.00 0.26 C ATOM 314 C ASP A 312 -2.329 -6.965 2.199 1.00 0.27 C ATOM 315 O ASP A 312 -1.499 -7.860 2.031 1.00 0.31 O ATOM 316 CB ASP A 312 -3.375 -5.902 4.202 1.00 0.35 C ATOM 317 CG ASP A 312 -3.649 -7.270 4.804 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.876 -7.707 5.676 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.659 -7.901 4.418 1.00 0.64 O ATOM 0 H ASP A 312 -2.526 -3.888 2.982 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.284 -6.211 3.909 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.229 -5.174 5.000 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.242 -5.576 3.627 1.00 0.35 H new ATOM 324 N GLY A 313 -3.408 -6.815 1.435 1.00 0.29 N ATOM 325 CA GLY A 313 -3.808 -7.839 0.483 1.00 0.37 C ATOM 326 C GLY A 313 -2.968 -7.899 -0.784 1.00 0.28 C ATOM 327 O GLY A 313 -3.131 -8.816 -1.589 1.00 0.31 O ATOM 0 H GLY A 313 -4.017 -5.997 1.459 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.765 -8.810 0.976 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.848 -7.669 0.204 1.00 0.37 H new ATOM 331 N CYS A 314 -2.074 -6.942 -0.981 1.00 0.25 N ATOM 332 CA CYS A 314 -1.236 -6.938 -2.175 1.00 0.24 C ATOM 333 C CYS A 314 0.206 -6.609 -1.812 1.00 0.18 C ATOM 334 O CYS A 314 0.465 -5.689 -1.036 1.00 0.17 O ATOM 335 CB CYS A 314 -1.768 -5.969 -3.235 1.00 0.35 C ATOM 336 SG CYS A 314 -1.627 -4.209 -2.798 1.00 1.34 S ATOM 0 H CYS A 314 -1.909 -6.166 -0.340 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.266 -7.939 -2.606 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.231 -6.142 -4.167 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -2.817 -6.199 -3.424 1.00 0.35 H new ATOM 0 HG CYS A 314 -2.528 -3.528 -3.442 1.00 1.34 H new ATOM 341 N PRO A 315 1.159 -7.383 -2.357 1.00 0.22 N ATOM 342 CA PRO A 315 2.584 -7.287 -2.006 1.00 0.23 C ATOM 343 C PRO A 315 3.224 -5.949 -2.369 1.00 0.19 C ATOM 344 O PRO A 315 4.345 -5.665 -1.948 1.00 0.22 O ATOM 345 CB PRO A 315 3.233 -8.409 -2.823 1.00 0.33 C ATOM 346 CG PRO A 315 2.284 -8.668 -3.939 1.00 0.52 C ATOM 347 CD PRO A 315 0.918 -8.428 -3.368 1.00 0.31 C ATOM 0 HA PRO A 315 2.719 -7.371 -0.928 1.00 0.23 H new ATOM 0 HB2 PRO A 315 4.212 -8.109 -3.198 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.384 -9.302 -2.217 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.479 -8.005 -4.782 1.00 0.52 H new ATOM 0 HG3 PRO A 315 2.381 -9.689 -4.308 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.214 -8.096 -4.131 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.502 -9.332 -2.923 1.00 0.31 H new ATOM 355 N ARG A 316 2.522 -5.138 -3.152 1.00 0.18 N ATOM 356 CA ARG A 316 3.058 -3.855 -3.583 1.00 0.18 C ATOM 357 C ARG A 316 3.357 -2.948 -2.398 1.00 0.14 C ATOM 358 O ARG A 316 2.504 -2.725 -1.531 1.00 0.17 O ATOM 359 CB ARG A 316 2.103 -3.145 -4.542 1.00 0.22 C ATOM 360 CG ARG A 316 2.177 -3.665 -5.967 1.00 0.32 C ATOM 361 CD ARG A 316 1.618 -2.656 -6.958 1.00 0.39 C ATOM 362 NE ARG A 316 1.926 -3.034 -8.339 1.00 0.67 N ATOM 363 CZ ARG A 316 1.890 -2.197 -9.375 1.00 0.87 C ATOM 364 NH1 ARG A 316 1.451 -0.953 -9.227 1.00 1.30 N ATOM 365 NH2 ARG A 316 2.279 -2.617 -10.567 1.00 1.11 N ATOM 0 H ARG A 316 1.586 -5.346 -3.499 1.00 0.18 H new ATOM 0 HA ARG A 316 3.991 -4.065 -4.107 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.083 -3.257 -4.175 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.326 -2.078 -4.541 1.00 0.22 H new ATOM 0 HG2 ARG A 316 3.213 -3.890 -6.220 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.620 -4.599 -6.044 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.538 -2.581 -6.832 1.00 0.39 H new ATOM 0 HD3 ARG A 316 2.033 -1.670 -6.748 1.00 0.39 H new ATOM 0 HE ARG A 316 2.186 -4.004 -8.520 1.00 0.67 H new ATOM 0 HH11 ARG A 316 1.136 -0.629 -8.313 1.00 1.30 H new ATOM 0 HH12 ARG A 316 1.428 -0.322 -10.028 1.00 1.30 H new ATOM 0 HH21 ARG A 316 2.604 -3.576 -10.689 1.00 1.11 H new ATOM 0 HH22 ARG A 316 2.254 -1.982 -11.365 1.00 1.11 H new ATOM 379 N ALA A 317 4.574 -2.430 -2.375 1.00 0.12 N ATOM 380 CA ALA A 317 4.999 -1.504 -1.347 1.00 0.11 C ATOM 381 C ALA A 317 5.218 -0.132 -1.966 1.00 0.10 C ATOM 382 O ALA A 317 5.442 -0.017 -3.170 1.00 0.14 O ATOM 383 CB ALA A 317 6.263 -2.011 -0.671 1.00 0.14 C ATOM 0 H ALA A 317 5.291 -2.641 -3.069 1.00 0.12 H new ATOM 0 HA ALA A 317 4.225 -1.423 -0.584 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.572 -1.305 0.100 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.068 -2.982 -0.216 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.057 -2.110 -1.411 1.00 0.14 H new ATOM 389 N PHE A 318 5.121 0.907 -1.155 1.00 0.11 N ATOM 390 CA PHE A 318 5.194 2.272 -1.656 1.00 0.10 C ATOM 391 C PHE A 318 6.044 3.150 -0.749 1.00 0.11 C ATOM 392 O PHE A 318 6.400 2.758 0.356 1.00 0.14 O ATOM 393 CB PHE A 318 3.790 2.880 -1.736 1.00 0.12 C ATOM 394 CG PHE A 318 2.807 2.106 -2.572 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.154 1.004 -2.053 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.559 2.475 -3.882 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.267 0.283 -2.830 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.677 1.759 -4.662 1.00 0.21 C ATOM 399 CZ PHE A 318 0.959 0.697 -4.086 1.00 0.21 C ATOM 0 H PHE A 318 4.991 0.833 -0.146 1.00 0.11 H new ATOM 0 HA PHE A 318 5.649 2.232 -2.646 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.392 2.971 -0.725 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.870 3.890 -2.139 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.338 0.704 -1.032 1.00 0.15 H new ATOM 0 HD2 PHE A 318 3.063 3.335 -4.298 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.816 -0.616 -2.436 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.539 2.011 -5.703 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.167 0.213 -4.639 1.00 0.21 H new ATOM 409 N HIS A 319 6.368 4.336 -1.242 1.00 0.11 N ATOM 410 CA HIS A 319 6.987 5.365 -0.423 1.00 0.12 C ATOM 411 C HIS A 319 5.912 6.309 0.086 1.00 0.12 C ATOM 412 O HIS A 319 4.934 6.560 -0.624 1.00 0.13 O ATOM 413 CB HIS A 319 8.035 6.160 -1.209 1.00 0.14 C ATOM 414 CG HIS A 319 9.286 5.394 -1.520 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.620 5.062 -2.809 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.256 4.947 -0.684 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.777 4.431 -2.732 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.203 4.336 -1.467 1.00 0.18 N ATOM 0 H HIS A 319 6.211 4.610 -2.212 1.00 0.11 H new ATOM 0 HA HIS A 319 7.493 4.878 0.411 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.590 6.500 -2.144 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.301 7.051 -0.640 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.279 5.052 0.391 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.313 4.040 -3.584 1.00 0.18 H new ATOM 0 HE2 HIS A 319 12.065 3.895 -1.147 1.00 0.18 H new ATOM 426 N LEU A 320 6.084 6.835 1.288 1.00 0.14 N ATOM 427 CA LEU A 320 5.051 7.653 1.917 1.00 0.15 C ATOM 428 C LEU A 320 4.661 8.834 1.032 1.00 0.14 C ATOM 429 O LEU A 320 3.482 9.018 0.715 1.00 0.15 O ATOM 430 CB LEU A 320 5.516 8.157 3.283 1.00 0.18 C ATOM 431 CG LEU A 320 5.769 7.071 4.329 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.232 7.693 5.637 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.512 6.241 4.554 1.00 0.23 C ATOM 0 H LEU A 320 6.927 6.712 1.850 1.00 0.14 H new ATOM 0 HA LEU A 320 4.173 7.022 2.053 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.434 8.729 3.148 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.766 8.846 3.672 1.00 0.18 H new ATOM 0 HG LEU A 320 6.555 6.413 3.958 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.408 6.907 6.371 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.156 8.247 5.470 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.465 8.372 6.009 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.712 5.473 5.302 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.707 6.887 4.904 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.216 5.767 3.618 1.00 0.23 H new ATOM 445 N ALA A 321 5.659 9.610 0.615 1.00 0.15 N ATOM 446 CA ALA A 321 5.432 10.808 -0.188 1.00 0.16 C ATOM 447 C ALA A 321 5.067 10.480 -1.637 1.00 0.16 C ATOM 448 O ALA A 321 4.454 11.295 -2.327 1.00 0.20 O ATOM 449 CB ALA A 321 6.663 11.699 -0.151 1.00 0.19 C ATOM 0 H ALA A 321 6.641 9.428 0.823 1.00 0.15 H new ATOM 0 HA ALA A 321 4.582 11.333 0.248 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.485 12.590 -0.753 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.870 11.991 0.879 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.518 11.155 -0.552 1.00 0.19 H new ATOM 455 N CYS A 322 5.451 9.295 -2.100 1.00 0.15 N ATOM 456 CA CYS A 322 5.152 8.884 -3.469 1.00 0.16 C ATOM 457 C CYS A 322 3.682 8.509 -3.605 1.00 0.14 C ATOM 458 O CYS A 322 3.131 8.491 -4.706 1.00 0.18 O ATOM 459 CB CYS A 322 6.049 7.719 -3.905 1.00 0.17 C ATOM 460 SG CYS A 322 7.824 8.125 -3.950 1.00 0.21 S ATOM 0 H CYS A 322 5.966 8.606 -1.553 1.00 0.15 H new ATOM 0 HA CYS A 322 5.357 9.729 -4.127 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.896 6.882 -3.224 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.738 7.386 -4.895 1.00 0.17 H new ATOM 0 HG CYS A 322 8.418 7.379 -4.834 1.00 0.21 H new ATOM 465 N LEU A 323 3.053 8.203 -2.483 1.00 0.13 N ATOM 466 CA LEU A 323 1.628 7.924 -2.457 1.00 0.15 C ATOM 467 C LEU A 323 0.809 9.195 -2.605 1.00 0.19 C ATOM 468 O LEU A 323 1.271 10.292 -2.296 1.00 0.20 O ATOM 469 CB LEU A 323 1.260 7.229 -1.152 1.00 0.15 C ATOM 470 CG LEU A 323 1.660 5.761 -1.072 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.558 5.255 0.355 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.775 4.936 -1.991 1.00 0.20 C ATOM 0 H LEU A 323 3.510 8.141 -1.573 1.00 0.13 H new ATOM 0 HA LEU A 323 1.400 7.272 -3.300 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.730 7.764 -0.327 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.182 7.305 -1.008 1.00 0.15 H new ATOM 0 HG LEU A 323 2.697 5.662 -1.394 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.848 4.205 0.390 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.221 5.836 0.995 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.531 5.360 0.706 1.00 0.19 H new ATOM 0 HD21 LEU A 323 1.065 3.887 -1.930 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.266 5.043 -1.686 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.890 5.285 -3.017 1.00 0.20 H new ATOM 484 N SER A 324 -0.395 9.035 -3.115 1.00 0.24 N ATOM 485 CA SER A 324 -1.351 10.119 -3.200 1.00 0.30 C ATOM 486 C SER A 324 -2.744 9.584 -2.868 1.00 0.33 C ATOM 487 O SER A 324 -3.272 8.732 -3.584 1.00 0.38 O ATOM 488 CB SER A 324 -1.326 10.734 -4.598 1.00 0.39 C ATOM 489 OG SER A 324 -2.150 11.888 -4.679 1.00 0.93 O ATOM 0 H SER A 324 -0.738 8.148 -3.483 1.00 0.24 H new ATOM 0 HA SER A 324 -1.088 10.898 -2.484 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.302 10.999 -4.861 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.661 9.996 -5.326 1.00 0.39 H new ATOM 0 HG SER A 324 -2.109 12.256 -5.586 1.00 0.93 H new ATOM 495 N PRO A 325 -3.349 10.045 -1.764 1.00 0.33 N ATOM 496 CA PRO A 325 -2.738 11.016 -0.852 1.00 0.30 C ATOM 497 C PRO A 325 -1.575 10.417 -0.057 1.00 0.26 C ATOM 498 O PRO A 325 -1.648 9.278 0.411 1.00 0.31 O ATOM 499 CB PRO A 325 -3.886 11.403 0.091 1.00 0.35 C ATOM 500 CG PRO A 325 -5.125 10.869 -0.544 1.00 0.61 C ATOM 501 CD PRO A 325 -4.692 9.665 -1.321 1.00 0.40 C ATOM 0 HA PRO A 325 -2.311 11.862 -1.391 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.739 10.976 1.083 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.944 12.484 0.215 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.868 10.604 0.208 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.583 11.613 -1.196 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.678 8.767 -0.704 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.356 9.464 -2.162 1.00 0.40 H new ATOM 509 N PRO A 326 -0.484 11.183 0.083 1.00 0.22 N ATOM 510 CA PRO A 326 0.724 10.732 0.776 1.00 0.20 C ATOM 511 C PRO A 326 0.531 10.617 2.282 1.00 0.21 C ATOM 512 O PRO A 326 -0.223 11.385 2.888 1.00 0.28 O ATOM 513 CB PRO A 326 1.759 11.813 0.451 1.00 0.20 C ATOM 514 CG PRO A 326 0.969 13.026 0.101 1.00 0.42 C ATOM 515 CD PRO A 326 -0.347 12.550 -0.442 1.00 0.27 C ATOM 0 HA PRO A 326 1.018 9.733 0.453 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.411 12.002 1.304 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.398 11.508 -0.378 1.00 0.20 H new ATOM 0 HG2 PRO A 326 0.819 13.655 0.978 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.496 13.629 -0.638 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -1.167 13.187 -0.112 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.355 12.560 -1.532 1.00 0.27 H new ATOM 523 N LEU A 327 1.213 9.652 2.874 1.00 0.23 N ATOM 524 CA LEU A 327 1.146 9.426 4.311 1.00 0.25 C ATOM 525 C LEU A 327 2.286 10.150 5.014 1.00 0.25 C ATOM 526 O LEU A 327 3.437 10.063 4.593 1.00 0.32 O ATOM 527 CB LEU A 327 1.219 7.926 4.637 1.00 0.29 C ATOM 528 CG LEU A 327 -0.063 7.114 4.404 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.230 7.717 5.171 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.386 7.007 2.920 1.00 0.81 C ATOM 0 H LEU A 327 1.826 9.005 2.377 1.00 0.23 H new ATOM 0 HA LEU A 327 0.192 9.817 4.665 1.00 0.25 H new ATOM 0 HB2 LEU A 327 2.016 7.485 4.039 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.507 7.817 5.683 1.00 0.29 H new ATOM 0 HG LEU A 327 0.107 6.105 4.780 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.128 7.126 4.991 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.003 7.718 6.237 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.396 8.740 4.835 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.299 6.426 2.787 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.527 8.005 2.505 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.437 6.513 2.403 1.00 0.81 H new ATOM 542 N ARG A 328 1.957 10.880 6.073 1.00 0.25 N ATOM 543 CA ARG A 328 2.972 11.543 6.885 1.00 0.29 C ATOM 544 C ARG A 328 3.551 10.573 7.908 1.00 0.28 C ATOM 545 O ARG A 328 4.700 10.701 8.327 1.00 0.34 O ATOM 546 CB ARG A 328 2.393 12.767 7.607 1.00 0.38 C ATOM 547 CG ARG A 328 1.155 12.462 8.437 1.00 0.50 C ATOM 548 CD ARG A 328 0.915 13.515 9.512 1.00 0.93 C ATOM 549 NE ARG A 328 0.787 14.866 8.966 1.00 1.56 N ATOM 550 CZ ARG A 328 0.630 15.959 9.716 1.00 2.11 C ATOM 551 NH1 ARG A 328 0.527 15.861 11.035 1.00 2.14 N ATOM 552 NH2 ARG A 328 0.561 17.151 9.149 1.00 3.15 N ATOM 0 H ARG A 328 0.999 11.028 6.389 1.00 0.25 H new ATOM 0 HA ARG A 328 3.764 11.878 6.216 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.159 13.190 8.257 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.145 13.529 6.868 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.285 12.407 7.783 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.264 11.484 8.906 1.00 0.50 H new ATOM 0 HD2 ARG A 328 0.009 13.264 10.064 1.00 0.93 H new ATOM 0 HD3 ARG A 328 1.739 13.493 10.225 1.00 0.93 H new ATOM 0 HE ARG A 328 0.820 14.980 7.953 1.00 1.56 H new ATOM 0 HH11 ARG A 328 0.568 14.946 11.483 1.00 2.14 H new ATOM 0 HH12 ARG A 328 0.407 16.701 11.601 1.00 2.14 H new ATOM 0 HH21 ARG A 328 0.628 17.238 8.135 1.00 3.15 H new ATOM 0 HH22 ARG A 328 0.441 17.984 9.726 1.00 3.15 H new ATOM 566 N GLU A 329 2.741 9.601 8.300 1.00 0.26 N ATOM 567 CA GLU A 329 3.133 8.625 9.304 1.00 0.30 C ATOM 568 C GLU A 329 2.438 7.295 9.039 1.00 0.22 C ATOM 569 O GLU A 329 1.420 7.243 8.344 1.00 0.27 O ATOM 570 CB GLU A 329 2.799 9.155 10.698 1.00 0.47 C ATOM 571 CG GLU A 329 1.389 9.699 10.830 1.00 0.71 C ATOM 572 CD GLU A 329 1.201 10.459 12.119 1.00 1.11 C ATOM 573 OE1 GLU A 329 1.596 11.638 12.190 1.00 1.57 O ATOM 574 OE2 GLU A 329 0.639 9.883 13.070 1.00 1.23 O ATOM 0 H GLU A 329 1.799 9.467 7.933 1.00 0.26 H new ATOM 0 HA GLU A 329 4.209 8.459 9.250 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.937 8.353 11.423 1.00 0.47 H new ATOM 0 HB3 GLU A 329 3.507 9.943 10.955 1.00 0.47 H new ATOM 0 HG2 GLU A 329 1.172 10.354 9.987 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.676 8.876 10.786 1.00 0.71 H new ATOM 581 N ILE A 330 3.007 6.229 9.580 1.00 0.21 N ATOM 582 CA ILE A 330 2.527 4.879 9.312 1.00 0.19 C ATOM 583 C ILE A 330 1.194 4.590 10.004 1.00 0.20 C ATOM 584 O ILE A 330 1.055 4.755 11.217 1.00 0.27 O ATOM 585 CB ILE A 330 3.581 3.826 9.720 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.809 3.955 8.816 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.006 2.417 9.645 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.485 3.818 7.341 1.00 0.26 C ATOM 0 H ILE A 330 3.807 6.272 10.211 1.00 0.21 H new ATOM 0 HA ILE A 330 2.360 4.813 8.237 1.00 0.19 H new ATOM 0 HB ILE A 330 3.875 4.008 10.754 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.279 4.923 8.989 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.537 3.193 9.093 1.00 0.28 H new ATOM 0 HG21 ILE A 330 3.770 1.696 9.937 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.153 2.336 10.319 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.683 2.210 8.625 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.400 3.919 6.757 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.042 2.839 7.155 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.780 4.597 7.050 1.00 0.26 H new ATOM 600 N PRO A 331 0.195 4.166 9.213 1.00 0.19 N ATOM 601 CA PRO A 331 -1.135 3.802 9.718 1.00 0.23 C ATOM 602 C PRO A 331 -1.094 2.581 10.635 1.00 0.24 C ATOM 603 O PRO A 331 -0.313 1.651 10.411 1.00 0.29 O ATOM 604 CB PRO A 331 -1.943 3.486 8.456 1.00 0.29 C ATOM 605 CG PRO A 331 -0.940 3.256 7.378 1.00 0.27 C ATOM 606 CD PRO A 331 0.295 4.027 7.752 1.00 0.19 C ATOM 0 HA PRO A 331 -1.564 4.604 10.319 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.568 2.605 8.603 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.609 4.311 8.201 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.716 2.194 7.280 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.326 3.590 6.415 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.201 3.495 7.462 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.324 4.999 7.259 1.00 0.19 H new ATOM 614 N SER A 332 -1.978 2.560 11.626 1.00 0.34 N ATOM 615 CA SER A 332 -1.950 1.541 12.670 1.00 0.45 C ATOM 616 C SER A 332 -2.889 0.379 12.352 1.00 0.37 C ATOM 617 O SER A 332 -3.477 -0.226 13.250 1.00 0.60 O ATOM 618 CB SER A 332 -2.326 2.177 14.008 1.00 0.67 C ATOM 619 OG SER A 332 -3.488 2.992 13.880 1.00 1.66 O ATOM 0 H SER A 332 -2.729 3.243 11.729 1.00 0.34 H new ATOM 0 HA SER A 332 -0.940 1.135 12.725 1.00 0.45 H new ATOM 0 HB2 SER A 332 -2.505 1.397 14.748 1.00 0.67 H new ATOM 0 HB3 SER A 332 -1.494 2.779 14.375 1.00 0.67 H new ATOM 0 HG SER A 332 -3.709 3.386 14.750 1.00 1.66 H new ATOM 625 N GLY A 333 -3.015 0.060 11.074 1.00 0.41 N ATOM 626 CA GLY A 333 -3.895 -1.014 10.666 1.00 0.34 C ATOM 627 C GLY A 333 -3.601 -1.476 9.263 1.00 0.36 C ATOM 628 O GLY A 333 -2.614 -1.045 8.657 1.00 0.46 O ATOM 0 H GLY A 333 -2.523 0.526 10.311 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.789 -1.852 11.354 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.930 -0.679 10.729 1.00 0.34 H new ATOM 632 N THR A 334 -4.459 -2.342 8.752 1.00 0.33 N ATOM 633 CA THR A 334 -4.308 -2.877 7.412 1.00 0.34 C ATOM 634 C THR A 334 -4.458 -1.778 6.372 1.00 0.29 C ATOM 635 O THR A 334 -5.553 -1.262 6.143 1.00 0.35 O ATOM 636 CB THR A 334 -5.335 -3.994 7.142 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.622 -3.612 7.651 1.00 0.58 O ATOM 638 CG2 THR A 334 -4.899 -5.301 7.787 1.00 0.48 C ATOM 0 H THR A 334 -5.276 -2.692 9.252 1.00 0.33 H new ATOM 0 HA THR A 334 -3.306 -3.300 7.338 1.00 0.34 H new ATOM 0 HB THR A 334 -5.399 -4.143 6.064 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.827 -2.697 7.367 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.641 -6.073 7.582 1.00 0.48 H new ATOM 0 HG22 THR A 334 -3.936 -5.605 7.378 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.808 -5.162 8.864 1.00 0.48 H new ATOM 646 N TRP A 335 -3.340 -1.418 5.758 1.00 0.23 N ATOM 647 CA TRP A 335 -3.311 -0.343 4.785 1.00 0.20 C ATOM 648 C TRP A 335 -3.662 -0.880 3.400 1.00 0.17 C ATOM 649 O TRP A 335 -3.315 -2.013 3.059 1.00 0.18 O ATOM 650 CB TRP A 335 -1.929 0.327 4.776 1.00 0.21 C ATOM 651 CG TRP A 335 -1.826 1.461 3.807 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.230 2.748 4.004 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.291 1.405 2.482 1.00 0.20 C ATOM 654 NE1 TRP A 335 -1.989 3.494 2.877 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.413 2.691 1.929 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.728 0.390 1.710 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -0.994 2.985 0.634 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.307 0.683 0.430 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.443 1.972 -0.097 1.00 0.29 C ATOM 0 H TRP A 335 -2.436 -1.861 5.921 1.00 0.23 H new ATOM 0 HA TRP A 335 -4.053 0.407 5.062 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.704 0.693 5.778 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.173 -0.419 4.532 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.674 3.125 4.913 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.204 4.485 2.764 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.623 -0.609 2.108 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.101 3.978 0.223 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.135 -0.095 -0.175 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.105 2.170 -1.103 1.00 0.29 H new ATOM 670 N ARG A 336 -4.351 -0.064 2.615 1.00 0.18 N ATOM 671 CA ARG A 336 -4.792 -0.456 1.284 1.00 0.19 C ATOM 672 C ARG A 336 -4.181 0.452 0.222 1.00 0.21 C ATOM 673 O ARG A 336 -4.171 1.670 0.373 1.00 0.27 O ATOM 674 CB ARG A 336 -6.315 -0.372 1.200 1.00 0.28 C ATOM 675 CG ARG A 336 -7.034 -1.319 2.138 1.00 0.43 C ATOM 676 CD ARG A 336 -8.522 -1.030 2.167 1.00 0.63 C ATOM 677 NE ARG A 336 -9.218 -1.835 3.170 1.00 1.09 N ATOM 678 CZ ARG A 336 -10.342 -1.458 3.780 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.911 -0.294 3.481 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.902 -2.244 4.692 1.00 1.99 N ATOM 0 H ARG A 336 -4.619 0.884 2.881 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.465 -1.480 1.103 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.626 0.649 1.422 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.625 -0.584 0.177 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.866 -2.348 1.821 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.622 -1.224 3.143 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.682 0.028 2.377 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.949 -1.228 1.184 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.819 -2.740 3.418 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.488 0.316 2.782 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.771 -0.011 3.951 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -10.472 -3.139 4.927 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.762 -1.953 5.157 1.00 1.99 H new ATOM 694 N CYS A 337 -3.674 -0.146 -0.849 1.00 0.24 N ATOM 695 CA CYS A 337 -3.124 0.620 -1.963 1.00 0.32 C ATOM 696 C CYS A 337 -4.249 1.280 -2.760 1.00 0.40 C ATOM 697 O CYS A 337 -5.428 1.003 -2.512 1.00 0.37 O ATOM 698 CB CYS A 337 -2.309 -0.290 -2.883 1.00 0.37 C ATOM 699 SG CYS A 337 -3.311 -1.505 -3.797 1.00 0.63 S ATOM 0 H CYS A 337 -3.632 -1.158 -0.971 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.472 1.394 -1.558 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.763 0.327 -3.597 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.566 -0.821 -2.287 1.00 0.37 H new ATOM 0 HG CYS A 337 -4.167 -2.057 -2.989 1.00 0.63 H new ATOM 704 N SER A 338 -3.892 2.124 -3.725 1.00 0.53 N ATOM 705 CA SER A 338 -4.873 2.807 -4.563 1.00 0.63 C ATOM 706 C SER A 338 -5.836 1.809 -5.206 1.00 0.62 C ATOM 707 O SER A 338 -7.052 2.013 -5.204 1.00 0.63 O ATOM 708 CB SER A 338 -4.150 3.613 -5.643 1.00 0.81 C ATOM 709 OG SER A 338 -3.134 4.419 -5.071 1.00 1.47 O ATOM 0 H SER A 338 -2.923 2.352 -3.947 1.00 0.53 H new ATOM 0 HA SER A 338 -5.457 3.481 -3.936 1.00 0.63 H new ATOM 0 HB2 SER A 338 -3.714 2.936 -6.378 1.00 0.81 H new ATOM 0 HB3 SER A 338 -4.865 4.242 -6.174 1.00 0.81 H new ATOM 0 HG SER A 338 -2.682 4.926 -5.778 1.00 1.47 H new ATOM 715 N SER A 339 -5.280 0.717 -5.723 1.00 0.64 N ATOM 716 CA SER A 339 -6.065 -0.325 -6.369 1.00 0.69 C ATOM 717 C SER A 339 -7.137 -0.873 -5.428 1.00 0.59 C ATOM 718 O SER A 339 -8.282 -1.052 -5.822 1.00 0.63 O ATOM 719 CB SER A 339 -5.138 -1.450 -6.823 1.00 0.79 C ATOM 720 OG SER A 339 -4.053 -0.930 -7.575 1.00 1.67 O ATOM 0 H SER A 339 -4.277 0.532 -5.705 1.00 0.64 H new ATOM 0 HA SER A 339 -6.570 0.106 -7.234 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.760 -1.990 -5.955 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.695 -2.167 -7.426 1.00 0.79 H new ATOM 0 HG SER A 339 -3.468 -1.664 -7.856 1.00 1.67 H new ATOM 726 N CYS A 340 -6.760 -1.104 -4.178 1.00 0.51 N ATOM 727 CA CYS A 340 -7.685 -1.624 -3.176 1.00 0.48 C ATOM 728 C CYS A 340 -8.818 -0.638 -2.909 1.00 0.48 C ATOM 729 O CYS A 340 -9.982 -1.024 -2.807 1.00 0.57 O ATOM 730 CB CYS A 340 -6.934 -1.933 -1.879 1.00 0.45 C ATOM 731 SG CYS A 340 -5.781 -3.334 -2.008 1.00 0.55 S ATOM 0 H CYS A 340 -5.815 -0.939 -3.831 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.124 -2.544 -3.562 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.379 -1.046 -1.572 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.659 -2.143 -1.093 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.858 -3.221 -1.100 1.00 0.55 H new ATOM 736 N LEU A 341 -8.471 0.638 -2.816 1.00 0.48 N ATOM 737 CA LEU A 341 -9.447 1.676 -2.511 1.00 0.59 C ATOM 738 C LEU A 341 -10.440 1.840 -3.658 1.00 0.69 C ATOM 739 O LEU A 341 -11.646 1.950 -3.441 1.00 0.85 O ATOM 740 CB LEU A 341 -8.739 3.007 -2.238 1.00 0.66 C ATOM 741 CG LEU A 341 -7.752 2.986 -1.070 1.00 0.62 C ATOM 742 CD1 LEU A 341 -7.035 4.321 -0.956 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.474 2.655 0.230 1.00 0.65 C ATOM 0 H LEU A 341 -7.519 0.980 -2.948 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.996 1.375 -1.618 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.206 3.309 -3.139 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.493 3.769 -2.043 1.00 0.66 H new ATOM 0 HG LEU A 341 -7.009 2.211 -1.259 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -6.337 4.289 -0.120 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.489 4.520 -1.878 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.765 5.113 -0.788 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.758 2.644 1.051 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.237 3.408 0.424 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.944 1.675 0.146 1.00 0.65 H new ATOM 957 N ALA B 1 0.120 -1.148 9.129 1.00 0.29 N ATOM 958 CA ALA B 1 0.610 -1.157 7.733 1.00 0.21 C ATOM 959 C ALA B 1 1.888 -1.973 7.631 1.00 0.20 C ATOM 960 O ALA B 1 2.678 -2.021 8.575 1.00 0.28 O ATOM 961 CB ALA B 1 0.845 0.266 7.254 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.911 -1.287 9.136 1.00 0.29 H new ATOM 0 H2 ALA B 1 0.576 -1.916 9.662 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.349 -0.235 9.572 1.00 0.29 H new ATOM 0 HA ALA B 1 -0.145 -1.618 7.095 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.206 0.249 6.225 1.00 0.21 H new ATOM 0 HB2 ALA B 1 -0.090 0.825 7.302 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.588 0.746 7.891 1.00 0.21 H new ATOM 969 N ARG B 2 2.095 -2.621 6.492 1.00 0.18 N ATOM 970 CA ARG B 2 3.302 -3.399 6.287 1.00 0.19 C ATOM 971 C ARG B 2 4.456 -2.442 6.029 1.00 0.23 C ATOM 972 O ARG B 2 4.284 -1.438 5.349 1.00 0.61 O ATOM 973 CB ARG B 2 3.115 -4.358 5.111 1.00 0.21 C ATOM 974 CG ARG B 2 4.134 -5.487 5.046 1.00 0.24 C ATOM 975 CD ARG B 2 3.807 -6.481 3.942 1.00 0.33 C ATOM 976 NE ARG B 2 2.367 -6.699 3.764 1.00 0.32 N ATOM 977 CZ ARG B 2 1.572 -7.320 4.643 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.040 -7.737 5.816 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.299 -7.523 4.346 1.00 0.69 N ATOM 0 H ARG B 2 1.447 -2.622 5.704 1.00 0.18 H new ATOM 0 HA ARG B 2 3.519 -3.997 7.172 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.116 -4.791 5.167 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.164 -3.788 4.183 1.00 0.21 H new ATOM 0 HG2 ARG B 2 5.127 -5.071 4.878 1.00 0.24 H new ATOM 0 HG3 ARG B 2 4.164 -6.005 6.004 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.232 -6.124 3.004 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.286 -7.434 4.167 1.00 0.33 H new ATOM 0 HE ARG B 2 1.940 -6.351 2.906 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.019 -7.585 6.058 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.420 -8.209 6.474 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.072 -7.207 3.450 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.311 -7.996 5.013 1.00 0.69 H new ATOM 993 N THR B 3 5.616 -2.725 6.586 1.00 0.29 N ATOM 994 CA THR B 3 6.750 -1.828 6.432 1.00 0.30 C ATOM 995 C THR B 3 8.035 -2.599 6.168 1.00 0.31 C ATOM 996 O THR B 3 8.239 -3.687 6.709 1.00 0.38 O ATOM 997 CB THR B 3 6.921 -0.931 7.673 1.00 0.33 C ATOM 998 OG1 THR B 3 6.146 -1.452 8.761 1.00 0.95 O ATOM 999 CG2 THR B 3 6.488 0.497 7.372 1.00 0.70 C ATOM 0 H THR B 3 5.801 -3.559 7.144 1.00 0.29 H new ATOM 0 HA THR B 3 6.545 -1.195 5.569 1.00 0.30 H new ATOM 0 HB THR B 3 7.976 -0.923 7.948 1.00 0.33 H new ATOM 0 HG1 THR B 3 6.260 -0.879 9.548 1.00 0.95 H new ATOM 0 HG21 THR B 3 6.618 1.112 8.263 1.00 0.70 H new ATOM 0 HG22 THR B 3 7.097 0.899 6.562 1.00 0.70 H new ATOM 0 HG23 THR B 3 5.439 0.504 7.076 1.00 0.70 H new ATOM 1007 N LYS B 4 8.888 -2.036 5.324 1.00 0.28 N ATOM 1008 CA LYS B 4 10.146 -2.674 4.958 1.00 0.30 C ATOM 1009 C LYS B 4 11.299 -1.685 5.042 1.00 0.34 C ATOM 1010 O LYS B 4 11.159 -0.524 4.662 1.00 0.37 O ATOM 1011 CB LYS B 4 10.079 -3.234 3.531 1.00 0.30 C ATOM 1012 CG LYS B 4 9.156 -4.431 3.366 1.00 0.34 C ATOM 1013 CD LYS B 4 9.129 -4.915 1.921 1.00 0.40 C ATOM 1014 CE LYS B 4 10.505 -5.361 1.440 1.00 0.54 C ATOM 1015 NZ LYS B 4 11.049 -6.507 2.223 1.00 0.75 N ATOM 0 H LYS B 4 8.731 -1.133 4.877 1.00 0.28 H new ATOM 0 HA LYS B 4 10.314 -3.489 5.661 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.750 -2.442 2.859 1.00 0.30 H new ATOM 0 HB3 LYS B 4 11.083 -3.520 3.219 1.00 0.30 H new ATOM 0 HG2 LYS B 4 9.487 -5.240 4.017 1.00 0.34 H new ATOM 0 HG3 LYS B 4 8.148 -4.161 3.680 1.00 0.34 H new ATOM 0 HD2 LYS B 4 8.427 -5.744 1.830 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.762 -4.115 1.278 1.00 0.40 H new ATOM 0 HE2 LYS B 4 10.443 -5.642 0.389 1.00 0.54 H new ATOM 0 HE3 LYS B 4 11.197 -4.521 1.505 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.859 -6.186 2.790 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 10.310 -6.878 2.854 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 11.358 -7.257 1.572 1.00 0.75 H new