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 -60:sc= -0.201 USER MOD Set 1.2: A 314 CYS SG : rot 113:sc= 1.34 USER MOD Set 1.3: A 337 CYS SG : rot -69:sc= 0.183 USER MOD Set 1.4: A 340 CYS SG : rot 143:sc= 2.03 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.0578 USER MOD Set 2.2: A 319 HIS : no HD1:sc= -2.61! C(o=-5.6!,f=-7!) USER MOD Set 2.3: A 322 CYS SG : rot -156:sc= -3.01! USER MOD Set 3.1: A 295 ASN : amide:sc= -0.94 X(o=-0.61,f=-0.46) USER MOD Set 3.2: B 4 LYS NZ :NH3+ -111:sc= 0.331 (180deg=1.02) USER MOD Single : A 299 CYS SG : rot 14:sc= -2.97! USER MOD Single : A 310 CYS SG : rot 96:sc= 0.183 USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 334 THR OG1 : rot 43:sc= 0.268 USER MOD Single : A 338 SER OG : rot 180:sc= 0.0684 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -134:sc= 1.56 (180deg=0.981) USER MOD Single : B 3 THR OG1 : rot 130:sc= -0.0464 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.243 -8.928 0.353 1.00 0.40 N ATOM 87 CA ASN A 295 6.124 -7.508 0.105 1.00 0.28 C ATOM 88 C ASN A 295 7.161 -7.081 -0.915 1.00 0.27 C ATOM 89 O ASN A 295 8.323 -7.486 -0.842 1.00 0.33 O ATOM 90 CB ASN A 295 6.267 -6.714 1.408 1.00 0.26 C ATOM 91 CG ASN A 295 7.302 -7.282 2.369 1.00 0.37 C ATOM 92 OD1 ASN A 295 7.117 -7.231 3.581 1.00 1.07 O ATOM 93 ND2 ASN A 295 8.405 -7.798 1.846 1.00 1.25 N ATOM 0 HA ASN A 295 5.133 -7.298 -0.297 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.536 -5.686 1.167 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.300 -6.681 1.910 1.00 0.26 H new ATOM 0 HD21 ASN A 295 9.133 -8.169 2.456 1.00 1.25 H new ATOM 0 HD22 ASN A 295 8.525 -7.824 0.833 1.00 1.25 H new ATOM 100 N GLU A 296 6.735 -6.281 -1.868 1.00 0.26 N ATOM 101 CA GLU A 296 7.604 -5.843 -2.945 1.00 0.31 C ATOM 102 C GLU A 296 8.630 -4.857 -2.402 1.00 0.23 C ATOM 103 O GLU A 296 8.290 -3.941 -1.654 1.00 0.31 O ATOM 104 CB GLU A 296 6.769 -5.247 -4.086 1.00 0.47 C ATOM 105 CG GLU A 296 5.867 -6.280 -4.757 1.00 0.63 C ATOM 106 CD GLU A 296 4.967 -5.696 -5.831 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.454 -4.887 -6.650 1.00 0.98 O ATOM 108 OE2 GLU A 296 3.770 -6.038 -5.859 1.00 1.11 O ATOM 0 H GLU A 296 5.784 -5.916 -1.921 1.00 0.26 H new ATOM 0 HA GLU A 296 8.148 -6.694 -3.356 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.156 -4.434 -3.696 1.00 0.47 H new ATOM 0 HB3 GLU A 296 7.436 -4.814 -4.831 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.488 -7.059 -5.199 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.249 -6.758 -3.997 1.00 0.63 H new ATOM 115 N ASP A 297 9.889 -5.071 -2.755 1.00 0.22 N ATOM 116 CA ASP A 297 10.988 -4.341 -2.137 1.00 0.20 C ATOM 117 C ASP A 297 11.302 -3.066 -2.899 1.00 0.19 C ATOM 118 O ASP A 297 12.267 -2.367 -2.585 1.00 0.30 O ATOM 119 CB ASP A 297 12.239 -5.211 -2.048 1.00 0.28 C ATOM 120 CG ASP A 297 12.028 -6.466 -1.218 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.060 -6.377 0.029 1.00 0.45 O ATOM 122 OD2 ASP A 297 11.846 -7.553 -1.808 1.00 0.49 O ATOM 0 H ASP A 297 10.176 -5.744 -3.466 1.00 0.22 H new ATOM 0 HA ASP A 297 10.672 -4.072 -1.129 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.551 -5.494 -3.053 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.051 -4.627 -1.615 1.00 0.28 H new ATOM 127 N GLU A 298 10.482 -2.759 -3.889 1.00 0.21 N ATOM 128 CA GLU A 298 10.626 -1.525 -4.638 1.00 0.25 C ATOM 129 C GLU A 298 9.263 -0.900 -4.877 1.00 0.25 C ATOM 130 O GLU A 298 8.313 -1.574 -5.277 1.00 0.40 O ATOM 131 CB GLU A 298 11.392 -1.744 -5.951 1.00 0.42 C ATOM 132 CG GLU A 298 11.309 -3.156 -6.519 1.00 0.89 C ATOM 133 CD GLU A 298 10.029 -3.428 -7.282 1.00 1.81 C ATOM 134 OE1 GLU A 298 9.904 -2.938 -8.427 1.00 2.25 O ATOM 135 OE2 GLU A 298 9.163 -4.161 -6.767 1.00 2.53 O ATOM 0 H GLU A 298 9.708 -3.350 -4.193 1.00 0.21 H new ATOM 0 HA GLU A 298 11.221 -0.830 -4.045 1.00 0.25 H new ATOM 0 HB2 GLU A 298 11.011 -1.046 -6.697 1.00 0.42 H new ATOM 0 HB3 GLU A 298 12.441 -1.496 -5.788 1.00 0.42 H new ATOM 0 HG2 GLU A 298 12.159 -3.323 -7.181 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.395 -3.873 -5.702 1.00 0.89 H new ATOM 142 N CYS A 299 9.179 0.390 -4.591 1.00 0.18 N ATOM 143 CA CYS A 299 7.924 1.123 -4.634 1.00 0.17 C ATOM 144 C CYS A 299 7.298 1.086 -6.023 1.00 0.18 C ATOM 145 O CYS A 299 7.980 1.256 -7.031 1.00 0.21 O ATOM 146 CB CYS A 299 8.170 2.569 -4.208 1.00 0.17 C ATOM 147 SG CYS A 299 6.723 3.665 -4.362 1.00 0.17 S ATOM 0 H CYS A 299 9.981 0.959 -4.322 1.00 0.18 H new ATOM 0 HA CYS A 299 7.225 0.646 -3.947 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.505 2.576 -3.171 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.983 2.977 -4.808 1.00 0.17 H new ATOM 0 HG CYS A 299 5.652 2.948 -4.535 1.00 0.17 H new ATOM 152 N ALA A 300 5.984 0.894 -6.059 1.00 0.21 N ATOM 153 CA ALA A 300 5.241 0.830 -7.312 1.00 0.26 C ATOM 154 C ALA A 300 5.224 2.180 -8.025 1.00 0.26 C ATOM 155 O ALA A 300 4.838 2.268 -9.188 1.00 0.31 O ATOM 156 CB ALA A 300 3.821 0.357 -7.053 1.00 0.31 C ATOM 0 H ALA A 300 5.407 0.779 -5.226 1.00 0.21 H new ATOM 0 HA ALA A 300 5.746 0.117 -7.963 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.275 0.313 -7.995 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.845 -0.634 -6.600 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.323 1.053 -6.377 1.00 0.31 H new ATOM 162 N VAL A 301 5.629 3.228 -7.315 1.00 0.22 N ATOM 163 CA VAL A 301 5.668 4.570 -7.880 1.00 0.23 C ATOM 164 C VAL A 301 6.956 4.801 -8.674 1.00 0.25 C ATOM 165 O VAL A 301 6.924 4.949 -9.896 1.00 0.31 O ATOM 166 CB VAL A 301 5.533 5.653 -6.778 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.692 7.052 -7.356 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.196 5.528 -6.061 1.00 0.22 C ATOM 0 H VAL A 301 5.936 3.172 -6.344 1.00 0.22 H new ATOM 0 HA VAL A 301 4.818 4.654 -8.557 1.00 0.23 H new ATOM 0 HB VAL A 301 6.334 5.491 -6.056 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.592 7.789 -6.559 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.676 7.146 -7.816 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.922 7.225 -8.108 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.122 6.297 -5.292 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.385 5.653 -6.779 1.00 0.22 H new ATOM 0 HG23 VAL A 301 4.122 4.544 -5.598 1.00 0.22 H new ATOM 178 N CYS A 302 8.089 4.808 -7.983 1.00 0.25 N ATOM 179 CA CYS A 302 9.360 5.166 -8.609 1.00 0.31 C ATOM 180 C CYS A 302 10.338 3.995 -8.653 1.00 0.29 C ATOM 181 O CYS A 302 11.497 4.158 -9.036 1.00 0.33 O ATOM 182 CB CYS A 302 9.986 6.337 -7.860 1.00 0.34 C ATOM 183 SG CYS A 302 10.102 6.081 -6.059 1.00 0.29 S ATOM 0 H CYS A 302 8.156 4.571 -6.993 1.00 0.25 H new ATOM 0 HA CYS A 302 9.150 5.449 -9.641 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.985 6.518 -8.257 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.399 7.235 -8.053 1.00 0.34 H new ATOM 0 HG CYS A 302 10.647 7.124 -5.507 1.00 0.29 H new ATOM 188 N ARG A 303 9.863 2.817 -8.249 1.00 0.27 N ATOM 189 CA ARG A 303 10.667 1.589 -8.265 1.00 0.30 C ATOM 190 C ARG A 303 11.917 1.717 -7.398 1.00 0.26 C ATOM 191 O ARG A 303 12.949 1.103 -7.669 1.00 0.29 O ATOM 192 CB ARG A 303 11.027 1.204 -9.703 1.00 0.41 C ATOM 193 CG ARG A 303 9.806 0.863 -10.538 1.00 0.54 C ATOM 194 CD ARG A 303 9.028 -0.282 -9.912 1.00 0.66 C ATOM 195 NE ARG A 303 7.794 -0.581 -10.635 1.00 1.24 N ATOM 196 CZ ARG A 303 7.122 -1.723 -10.507 1.00 1.48 C ATOM 197 NH1 ARG A 303 7.582 -2.685 -9.712 1.00 1.13 N ATOM 198 NH2 ARG A 303 5.988 -1.896 -11.175 1.00 2.38 N ATOM 0 H ARG A 303 8.913 2.684 -7.902 1.00 0.27 H new ATOM 0 HA ARG A 303 10.063 0.790 -7.835 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.565 2.028 -10.172 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.703 0.349 -9.688 1.00 0.41 H new ATOM 0 HG2 ARG A 303 9.164 1.739 -10.627 1.00 0.54 H new ATOM 0 HG3 ARG A 303 10.114 0.590 -11.547 1.00 0.54 H new ATOM 0 HD2 ARG A 303 9.656 -1.173 -9.887 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.788 -0.032 -8.878 1.00 0.66 H new ATOM 0 HE ARG A 303 7.427 0.125 -11.273 1.00 1.24 H new ATOM 0 HH11 ARG A 303 8.452 -2.549 -9.198 1.00 1.13 H new ATOM 0 HH12 ARG A 303 7.064 -3.559 -9.616 1.00 1.13 H new ATOM 0 HH21 ARG A 303 5.636 -1.156 -11.782 1.00 2.38 H new ATOM 0 HH22 ARG A 303 5.469 -2.769 -11.081 1.00 2.38 H new ATOM 212 N ASP A 304 11.802 2.517 -6.350 1.00 0.24 N ATOM 213 CA ASP A 304 12.883 2.716 -5.394 1.00 0.27 C ATOM 214 C ASP A 304 12.560 1.976 -4.096 1.00 0.24 C ATOM 215 O ASP A 304 11.402 1.658 -3.836 1.00 0.31 O ATOM 216 CB ASP A 304 13.058 4.216 -5.149 1.00 0.34 C ATOM 217 CG ASP A 304 14.212 4.560 -4.226 1.00 0.77 C ATOM 218 OD1 ASP A 304 15.101 3.716 -4.028 1.00 1.21 O ATOM 219 OD2 ASP A 304 14.235 5.694 -3.703 1.00 1.54 O ATOM 0 H ASP A 304 10.957 3.047 -6.137 1.00 0.24 H new ATOM 0 HA ASP A 304 13.817 2.315 -5.787 1.00 0.27 H new ATOM 0 HB2 ASP A 304 13.211 4.715 -6.106 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.136 4.615 -4.725 1.00 0.34 H new ATOM 224 N GLY A 305 13.576 1.708 -3.294 1.00 0.27 N ATOM 225 CA GLY A 305 13.381 0.972 -2.063 1.00 0.31 C ATOM 226 C GLY A 305 13.639 1.829 -0.842 1.00 0.35 C ATOM 227 O GLY A 305 13.718 3.058 -0.941 1.00 0.70 O ATOM 0 H GLY A 305 14.540 1.989 -3.475 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.361 0.589 -2.028 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.047 0.109 -2.047 1.00 0.31 H new ATOM 231 N GLY A 306 13.768 1.193 0.309 1.00 0.33 N ATOM 232 CA GLY A 306 14.040 1.927 1.526 1.00 0.35 C ATOM 233 C GLY A 306 12.827 2.043 2.415 1.00 0.34 C ATOM 234 O GLY A 306 12.348 1.047 2.957 1.00 0.40 O ATOM 0 H GLY A 306 13.690 0.183 0.424 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.842 1.431 2.074 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.397 2.925 1.272 1.00 0.35 H new ATOM 238 N GLU A 307 12.331 3.264 2.545 1.00 0.37 N ATOM 239 CA GLU A 307 11.190 3.559 3.406 1.00 0.42 C ATOM 240 C GLU A 307 9.886 3.157 2.723 1.00 0.33 C ATOM 241 O GLU A 307 9.156 3.996 2.194 1.00 0.39 O ATOM 242 CB GLU A 307 11.180 5.049 3.757 1.00 0.59 C ATOM 243 CG GLU A 307 12.508 5.538 4.313 1.00 0.74 C ATOM 244 CD GLU A 307 12.482 6.993 4.725 1.00 1.17 C ATOM 245 OE1 GLU A 307 12.136 7.277 5.892 1.00 1.51 O ATOM 246 OE2 GLU A 307 12.825 7.862 3.893 1.00 1.91 O ATOM 0 H GLU A 307 12.705 4.079 2.059 1.00 0.37 H new ATOM 0 HA GLU A 307 11.280 2.981 4.326 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.932 5.625 2.865 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.394 5.239 4.488 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.781 4.928 5.174 1.00 0.74 H new ATOM 0 HG3 GLU A 307 13.284 5.394 3.562 1.00 0.74 H new ATOM 253 N LEU A 308 9.614 1.865 2.739 1.00 0.24 N ATOM 254 CA LEU A 308 8.467 1.309 2.043 1.00 0.16 C ATOM 255 C LEU A 308 7.295 1.064 2.983 1.00 0.15 C ATOM 256 O LEU A 308 7.476 0.817 4.172 1.00 0.21 O ATOM 257 CB LEU A 308 8.863 -0.002 1.372 1.00 0.16 C ATOM 258 CG LEU A 308 9.892 0.122 0.249 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.404 -1.249 -0.141 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.292 0.822 -0.961 1.00 0.14 C ATOM 0 H LEU A 308 10.179 1.174 3.232 1.00 0.24 H new ATOM 0 HA LEU A 308 8.149 2.035 1.295 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.259 -0.675 2.133 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.965 -0.470 0.969 1.00 0.16 H new ATOM 0 HG LEU A 308 10.726 0.723 0.612 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.137 -1.150 -0.942 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.872 -1.722 0.722 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.572 -1.864 -0.485 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.043 0.898 -1.747 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.440 0.249 -1.328 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.962 1.821 -0.677 1.00 0.14 H new ATOM 272 N ILE A 309 6.099 1.156 2.435 1.00 0.12 N ATOM 273 CA ILE A 309 4.884 0.783 3.135 1.00 0.12 C ATOM 274 C ILE A 309 4.035 -0.116 2.235 1.00 0.11 C ATOM 275 O ILE A 309 3.537 0.308 1.192 1.00 0.15 O ATOM 276 CB ILE A 309 4.083 2.027 3.594 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.768 1.612 4.263 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.834 2.984 2.434 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.957 2.782 4.775 1.00 0.21 C ATOM 0 H ILE A 309 5.941 1.494 1.486 1.00 0.12 H new ATOM 0 HA ILE A 309 5.157 0.234 4.036 1.00 0.12 H new ATOM 0 HB ILE A 309 4.683 2.558 4.333 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.168 1.049 3.548 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.988 0.941 5.093 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.270 3.847 2.789 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.788 3.317 2.026 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.266 2.473 1.657 1.00 0.14 H new ATOM 0 HD11 ILE A 309 1.040 2.415 5.236 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.539 3.333 5.514 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.707 3.442 3.945 1.00 0.21 H new ATOM 291 N CYS A 310 3.924 -1.374 2.622 1.00 0.12 N ATOM 292 CA CYS A 310 3.253 -2.372 1.808 1.00 0.12 C ATOM 293 C CYS A 310 1.790 -2.533 2.212 1.00 0.11 C ATOM 294 O CYS A 310 1.424 -2.362 3.381 1.00 0.12 O ATOM 295 CB CYS A 310 3.995 -3.705 1.925 1.00 0.14 C ATOM 296 SG CYS A 310 3.254 -5.066 0.998 1.00 1.36 S ATOM 0 H CYS A 310 4.294 -1.731 3.503 1.00 0.12 H new ATOM 0 HA CYS A 310 3.266 -2.039 0.770 1.00 0.12 H new ATOM 0 HB2 CYS A 310 5.020 -3.566 1.582 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.046 -3.986 2.977 1.00 0.14 H new ATOM 0 HG CYS A 310 3.849 -5.183 -0.152 1.00 1.36 H new ATOM 302 N CYS A 311 0.966 -2.850 1.222 1.00 0.11 N ATOM 303 CA CYS A 311 -0.459 -3.069 1.419 1.00 0.12 C ATOM 304 C CYS A 311 -0.695 -4.409 2.099 1.00 0.14 C ATOM 305 O CYS A 311 0.086 -5.345 1.927 1.00 0.17 O ATOM 306 CB CYS A 311 -1.183 -3.007 0.072 1.00 0.16 C ATOM 307 SG CYS A 311 -2.968 -3.363 0.156 1.00 0.20 S ATOM 0 H CYS A 311 1.270 -2.963 0.255 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.857 -2.286 2.064 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.043 -2.014 -0.356 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.716 -3.717 -0.610 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.150 -4.562 0.625 1.00 0.20 H new ATOM 312 N ASP A 312 -1.738 -4.491 2.905 1.00 0.19 N ATOM 313 CA ASP A 312 -2.028 -5.719 3.625 1.00 0.26 C ATOM 314 C ASP A 312 -2.252 -6.885 2.663 1.00 0.27 C ATOM 315 O ASP A 312 -1.450 -7.818 2.612 1.00 0.31 O ATOM 316 CB ASP A 312 -3.225 -5.556 4.553 1.00 0.35 C ATOM 317 CG ASP A 312 -3.234 -6.630 5.618 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.314 -6.650 6.461 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.179 -7.449 5.627 1.00 0.64 O ATOM 0 H ASP A 312 -2.394 -3.729 3.077 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.156 -5.944 4.239 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.194 -4.573 5.023 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.148 -5.604 3.975 1.00 0.35 H new ATOM 324 N GLY A 313 -3.336 -6.825 1.900 1.00 0.29 N ATOM 325 CA GLY A 313 -3.687 -7.923 1.016 1.00 0.37 C ATOM 326 C GLY A 313 -2.994 -7.862 -0.339 1.00 0.28 C ATOM 327 O GLY A 313 -3.201 -8.733 -1.183 1.00 0.31 O ATOM 0 H GLY A 313 -3.980 -6.035 1.877 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.433 -8.865 1.502 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.766 -7.924 0.863 1.00 0.37 H new ATOM 331 N CYS A 314 -2.170 -6.847 -0.556 1.00 0.25 N ATOM 332 CA CYS A 314 -1.475 -6.697 -1.830 1.00 0.24 C ATOM 333 C CYS A 314 0.015 -6.461 -1.611 1.00 0.18 C ATOM 334 O CYS A 314 0.409 -5.555 -0.881 1.00 0.17 O ATOM 335 CB CYS A 314 -2.078 -5.556 -2.646 1.00 0.35 C ATOM 336 SG CYS A 314 -3.812 -5.830 -3.136 1.00 1.34 S ATOM 0 H CYS A 314 -1.966 -6.118 0.128 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.598 -7.624 -2.390 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -2.017 -4.636 -2.065 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.477 -5.407 -3.543 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.577 -4.978 -2.520 1.00 1.34 H new ATOM 341 N PRO A 315 0.852 -7.283 -2.264 1.00 0.22 N ATOM 342 CA PRO A 315 2.311 -7.287 -2.071 1.00 0.23 C ATOM 343 C PRO A 315 3.004 -5.948 -2.347 1.00 0.19 C ATOM 344 O PRO A 315 4.117 -5.724 -1.876 1.00 0.22 O ATOM 345 CB PRO A 315 2.814 -8.344 -3.064 1.00 0.33 C ATOM 346 CG PRO A 315 1.683 -8.612 -3.993 1.00 0.52 C ATOM 347 CD PRO A 315 0.428 -8.306 -3.234 1.00 0.31 C ATOM 0 HA PRO A 315 2.542 -7.492 -1.026 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.687 -7.983 -3.608 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.115 -9.254 -2.545 1.00 0.33 H new ATOM 0 HG2 PRO A 315 1.758 -7.990 -4.885 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.692 -9.650 -4.326 1.00 0.52 H new ATOM 0 HD2 PRO A 315 -0.358 -7.934 -3.891 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.034 -9.192 -2.736 1.00 0.31 H new ATOM 355 N ARG A 316 2.365 -5.066 -3.107 1.00 0.18 N ATOM 356 CA ARG A 316 2.983 -3.787 -3.463 1.00 0.18 C ATOM 357 C ARG A 316 3.339 -2.954 -2.239 1.00 0.14 C ATOM 358 O ARG A 316 2.553 -2.843 -1.292 1.00 0.17 O ATOM 359 CB ARG A 316 2.082 -2.954 -4.369 1.00 0.22 C ATOM 360 CG ARG A 316 2.036 -3.435 -5.802 1.00 0.32 C ATOM 361 CD ARG A 316 1.564 -2.338 -6.737 1.00 0.39 C ATOM 362 NE ARG A 316 1.383 -2.827 -8.102 1.00 0.67 N ATOM 363 CZ ARG A 316 2.380 -3.142 -8.930 1.00 0.87 C ATOM 364 NH1 ARG A 316 3.646 -3.059 -8.528 1.00 1.30 N ATOM 365 NH2 ARG A 316 2.109 -3.564 -10.155 1.00 1.11 N ATOM 0 H ARG A 316 1.429 -5.207 -3.487 1.00 0.18 H new ATOM 0 HA ARG A 316 3.898 -4.045 -3.995 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.071 -2.959 -3.962 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.426 -1.920 -4.355 1.00 0.22 H new ATOM 0 HG2 ARG A 316 3.026 -3.774 -6.106 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.368 -4.293 -5.878 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.623 -1.928 -6.370 1.00 0.39 H new ATOM 0 HD3 ARG A 316 2.288 -1.523 -6.736 1.00 0.39 H new ATOM 0 HE ARG A 316 0.429 -2.935 -8.445 1.00 0.67 H new ATOM 0 HH11 ARG A 316 3.861 -2.752 -7.579 1.00 1.30 H new ATOM 0 HH12 ARG A 316 4.402 -3.302 -9.169 1.00 1.30 H new ATOM 0 HH21 ARG A 316 1.140 -3.647 -10.463 1.00 1.11 H new ATOM 0 HH22 ARG A 316 2.869 -3.806 -10.791 1.00 1.11 H new ATOM 379 N ALA A 317 4.527 -2.368 -2.277 1.00 0.12 N ATOM 380 CA ALA A 317 4.960 -1.425 -1.266 1.00 0.11 C ATOM 381 C ALA A 317 5.214 -0.074 -1.919 1.00 0.10 C ATOM 382 O ALA A 317 5.525 0.000 -3.110 1.00 0.14 O ATOM 383 CB ALA A 317 6.207 -1.928 -0.557 1.00 0.14 C ATOM 0 H ALA A 317 5.215 -2.535 -3.011 1.00 0.12 H new ATOM 0 HA ALA A 317 4.177 -1.318 -0.515 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.514 -1.204 0.198 1.00 0.14 H new ATOM 0 HB2 ALA A 317 5.993 -2.883 -0.077 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.010 -2.058 -1.282 1.00 0.14 H new ATOM 389 N PHE A 318 5.054 0.989 -1.154 1.00 0.11 N ATOM 390 CA PHE A 318 5.156 2.336 -1.696 1.00 0.10 C ATOM 391 C PHE A 318 6.001 3.217 -0.796 1.00 0.11 C ATOM 392 O PHE A 318 6.338 2.833 0.316 1.00 0.14 O ATOM 393 CB PHE A 318 3.761 2.953 -1.818 1.00 0.12 C ATOM 394 CG PHE A 318 2.787 2.144 -2.627 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.116 1.071 -2.069 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.554 2.454 -3.959 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.233 0.321 -2.821 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.675 1.709 -4.714 1.00 0.21 C ATOM 399 CZ PHE A 318 0.963 0.657 -4.099 1.00 0.21 C ATOM 0 H PHE A 318 4.853 0.949 -0.155 1.00 0.11 H new ATOM 0 HA PHE A 318 5.626 2.271 -2.677 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.352 3.095 -0.818 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.854 3.942 -2.268 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.284 0.817 -1.033 1.00 0.15 H new ATOM 0 HD2 PHE A 318 3.068 3.290 -4.410 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.755 -0.542 -2.382 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.533 1.927 -5.762 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.204 0.122 -4.650 1.00 0.21 H new ATOM 409 N HIS A 319 6.346 4.396 -1.286 1.00 0.11 N ATOM 410 CA HIS A 319 6.968 5.404 -0.448 1.00 0.12 C ATOM 411 C HIS A 319 5.903 6.355 0.058 1.00 0.12 C ATOM 412 O HIS A 319 4.937 6.632 -0.660 1.00 0.13 O ATOM 413 CB HIS A 319 8.041 6.191 -1.202 1.00 0.14 C ATOM 414 CG HIS A 319 9.273 5.398 -1.501 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.610 5.058 -2.787 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.217 4.918 -0.655 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.742 4.386 -2.696 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.147 4.278 -1.426 1.00 0.18 N ATOM 0 H HIS A 319 6.206 4.677 -2.257 1.00 0.11 H new ATOM 0 HA HIS A 319 7.455 4.897 0.385 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.619 6.557 -2.138 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.317 7.066 -0.614 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.232 5.021 0.420 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.274 3.975 -3.541 1.00 0.18 H new ATOM 0 HE2 HIS A 319 11.990 3.808 -1.095 1.00 0.18 H new ATOM 426 N LEU A 320 6.072 6.858 1.269 1.00 0.14 N ATOM 427 CA LEU A 320 5.042 7.670 1.903 1.00 0.15 C ATOM 428 C LEU A 320 4.663 8.871 1.039 1.00 0.14 C ATOM 429 O LEU A 320 3.492 9.053 0.693 1.00 0.15 O ATOM 430 CB LEU A 320 5.510 8.132 3.277 1.00 0.18 C ATOM 431 CG LEU A 320 5.697 7.015 4.308 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.159 7.586 5.641 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.402 6.236 4.489 1.00 0.23 C ATOM 0 H LEU A 320 6.910 6.720 1.834 1.00 0.14 H new ATOM 0 HA LEU A 320 4.152 7.052 2.018 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.456 8.662 3.163 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.788 8.849 3.668 1.00 0.18 H new ATOM 0 HG LEU A 320 6.465 6.335 3.939 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.286 6.776 6.359 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.109 8.103 5.506 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.414 8.288 6.014 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.552 5.446 5.225 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.618 6.909 4.835 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.107 5.794 3.537 1.00 0.23 H new ATOM 445 N ALA A 321 5.664 9.656 0.660 1.00 0.15 N ATOM 446 CA ALA A 321 5.441 10.875 -0.114 1.00 0.16 C ATOM 447 C ALA A 321 5.075 10.570 -1.567 1.00 0.16 C ATOM 448 O ALA A 321 4.511 11.417 -2.262 1.00 0.20 O ATOM 449 CB ALA A 321 6.683 11.750 -0.061 1.00 0.19 C ATOM 0 H ALA A 321 6.643 9.470 0.876 1.00 0.15 H new ATOM 0 HA ALA A 321 4.598 11.404 0.331 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.513 12.658 -0.639 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.898 12.014 0.974 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.529 11.206 -0.480 1.00 0.19 H new ATOM 455 N CYS A 322 5.404 9.368 -2.030 1.00 0.15 N ATOM 456 CA CYS A 322 5.118 8.981 -3.409 1.00 0.16 C ATOM 457 C CYS A 322 3.648 8.629 -3.586 1.00 0.14 C ATOM 458 O CYS A 322 3.113 8.690 -4.695 1.00 0.18 O ATOM 459 CB CYS A 322 5.997 7.807 -3.837 1.00 0.17 C ATOM 460 SG CYS A 322 7.781 8.179 -3.836 1.00 0.21 S ATOM 0 H CYS A 322 5.866 8.648 -1.475 1.00 0.15 H new ATOM 0 HA CYS A 322 5.345 9.836 -4.046 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.811 6.965 -3.170 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.702 7.492 -4.838 1.00 0.17 H new ATOM 0 HG CYS A 322 8.391 7.380 -4.660 1.00 0.21 H new ATOM 465 N LEU A 323 3.001 8.257 -2.490 1.00 0.13 N ATOM 466 CA LEU A 323 1.575 7.961 -2.507 1.00 0.15 C ATOM 467 C LEU A 323 0.754 9.226 -2.708 1.00 0.19 C ATOM 468 O LEU A 323 1.209 10.327 -2.413 1.00 0.20 O ATOM 469 CB LEU A 323 1.165 7.278 -1.209 1.00 0.15 C ATOM 470 CG LEU A 323 1.574 5.813 -1.102 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.382 5.309 0.316 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.765 4.976 -2.081 1.00 0.20 C ATOM 0 H LEU A 323 3.442 8.153 -1.576 1.00 0.13 H new ATOM 0 HA LEU A 323 1.380 7.291 -3.344 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.602 7.825 -0.373 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.082 7.347 -1.104 1.00 0.15 H new ATOM 0 HG LEU A 323 2.631 5.724 -1.354 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.679 4.262 0.373 1.00 0.19 H new ATOM 0 HD12 LEU A 323 1.996 5.898 0.998 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.333 5.405 0.597 1.00 0.19 H new ATOM 0 HD21 LEU A 323 1.063 3.931 -1.999 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.296 5.070 -1.850 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.948 5.326 -3.097 1.00 0.20 H new ATOM 484 N SER A 324 -0.444 9.060 -3.240 1.00 0.24 N ATOM 485 CA SER A 324 -1.358 10.144 -3.451 1.00 0.30 C ATOM 486 C SER A 324 -2.778 9.716 -3.080 1.00 0.33 C ATOM 487 O SER A 324 -3.379 8.902 -3.780 1.00 0.38 O ATOM 488 CB SER A 324 -1.301 10.530 -4.914 1.00 0.39 C ATOM 489 OG SER A 324 -0.274 11.475 -5.170 1.00 0.93 O ATOM 0 H SER A 324 -0.804 8.153 -3.538 1.00 0.24 H new ATOM 0 HA SER A 324 -1.083 10.993 -2.825 1.00 0.30 H new ATOM 0 HB2 SER A 324 -1.134 9.639 -5.519 1.00 0.39 H new ATOM 0 HB3 SER A 324 -2.262 10.946 -5.218 1.00 0.39 H new ATOM 0 HG SER A 324 -0.266 11.699 -6.124 1.00 0.93 H new ATOM 495 N PRO A 325 -3.339 10.233 -1.972 1.00 0.33 N ATOM 496 CA PRO A 325 -2.661 11.174 -1.066 1.00 0.30 C ATOM 497 C PRO A 325 -1.535 10.511 -0.278 1.00 0.26 C ATOM 498 O PRO A 325 -1.629 9.340 0.095 1.00 0.31 O ATOM 499 CB PRO A 325 -3.772 11.626 -0.109 1.00 0.35 C ATOM 500 CG PRO A 325 -5.046 11.174 -0.735 1.00 0.61 C ATOM 501 CD PRO A 325 -4.700 9.944 -1.515 1.00 0.40 C ATOM 0 HA PRO A 325 -2.193 11.991 -1.616 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.642 11.185 0.879 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.761 12.708 0.021 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.799 10.958 0.023 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.459 11.946 -1.384 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.739 9.047 -0.897 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.384 9.786 -2.349 1.00 0.40 H new ATOM 509 N PRO A 326 -0.455 11.258 -0.029 1.00 0.22 N ATOM 510 CA PRO A 326 0.707 10.752 0.695 1.00 0.20 C ATOM 511 C PRO A 326 0.417 10.533 2.174 1.00 0.21 C ATOM 512 O PRO A 326 -0.297 11.316 2.806 1.00 0.28 O ATOM 513 CB PRO A 326 1.770 11.846 0.527 1.00 0.20 C ATOM 514 CG PRO A 326 1.215 12.822 -0.457 1.00 0.42 C ATOM 515 CD PRO A 326 -0.277 12.655 -0.440 1.00 0.27 C ATOM 0 HA PRO A 326 1.018 9.782 0.308 1.00 0.20 H new ATOM 0 HB2 PRO A 326 1.982 12.332 1.479 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.709 11.424 0.169 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.493 13.841 -0.189 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.614 12.635 -1.454 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.751 13.344 0.259 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.714 12.845 -1.420 1.00 0.27 H new ATOM 523 N LEU A 327 0.966 9.459 2.718 1.00 0.23 N ATOM 524 CA LEU A 327 0.859 9.185 4.140 1.00 0.25 C ATOM 525 C LEU A 327 2.050 9.792 4.857 1.00 0.25 C ATOM 526 O LEU A 327 3.195 9.509 4.518 1.00 0.32 O ATOM 527 CB LEU A 327 0.810 7.678 4.419 1.00 0.29 C ATOM 528 CG LEU A 327 -0.545 6.985 4.214 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.595 7.587 5.131 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.992 7.064 2.762 1.00 0.81 C ATOM 0 H LEU A 327 1.492 8.761 2.193 1.00 0.23 H new ATOM 0 HA LEU A 327 -0.068 9.627 4.504 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.543 7.189 3.778 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.125 7.512 5.449 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.424 5.932 4.468 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.549 7.084 4.972 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.287 7.461 6.169 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.704 8.649 4.911 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.954 6.564 2.650 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -1.089 8.109 2.468 1.00 0.81 H new ATOM 0 HD23 LEU A 327 -0.253 6.575 2.127 1.00 0.81 H new ATOM 542 N ARG A 328 1.787 10.632 5.837 1.00 0.25 N ATOM 543 CA ARG A 328 2.862 11.281 6.573 1.00 0.29 C ATOM 544 C ARG A 328 3.326 10.393 7.713 1.00 0.28 C ATOM 545 O ARG A 328 4.446 10.519 8.210 1.00 0.34 O ATOM 546 CB ARG A 328 2.410 12.633 7.115 1.00 0.38 C ATOM 547 CG ARG A 328 1.340 12.546 8.189 1.00 0.50 C ATOM 548 CD ARG A 328 1.039 13.914 8.773 1.00 0.93 C ATOM 549 NE ARG A 328 0.060 13.856 9.855 1.00 1.56 N ATOM 550 CZ ARG A 328 -0.474 14.940 10.419 1.00 2.11 C ATOM 551 NH1 ARG A 328 -0.161 16.149 9.962 1.00 2.14 N ATOM 552 NH2 ARG A 328 -1.330 14.817 11.424 1.00 3.15 N ATOM 0 H ARG A 328 0.847 10.883 6.144 1.00 0.25 H new ATOM 0 HA ARG A 328 3.694 11.446 5.888 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.275 13.157 7.521 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.032 13.235 6.289 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.430 12.119 7.766 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.669 11.874 8.981 1.00 0.50 H new ATOM 0 HD2 ARG A 328 1.962 14.358 9.146 1.00 0.93 H new ATOM 0 HD3 ARG A 328 0.667 14.568 7.985 1.00 0.93 H new ATOM 0 HE ARG A 328 -0.230 12.940 10.197 1.00 1.56 H new ATOM 0 HH11 ARG A 328 0.487 16.247 9.181 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -0.569 16.979 10.393 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -1.582 13.891 11.769 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -1.736 15.649 11.853 1.00 3.15 H new ATOM 566 N GLU A 329 2.458 9.481 8.101 1.00 0.26 N ATOM 567 CA GLU A 329 2.701 8.613 9.235 1.00 0.30 C ATOM 568 C GLU A 329 2.282 7.187 8.904 1.00 0.22 C ATOM 569 O GLU A 329 1.404 6.974 8.065 1.00 0.27 O ATOM 570 CB GLU A 329 1.925 9.138 10.441 1.00 0.47 C ATOM 571 CG GLU A 329 0.434 9.278 10.180 1.00 0.71 C ATOM 572 CD GLU A 329 -0.236 10.233 11.137 1.00 1.11 C ATOM 573 OE1 GLU A 329 -0.375 9.888 12.327 1.00 1.23 O ATOM 574 OE2 GLU A 329 -0.630 11.335 10.699 1.00 1.57 O ATOM 0 H GLU A 329 1.563 9.321 7.638 1.00 0.26 H new ATOM 0 HA GLU A 329 3.765 8.606 9.471 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.078 8.464 11.284 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.329 10.108 10.731 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.279 9.625 9.158 1.00 0.71 H new ATOM 0 HG3 GLU A 329 -0.038 8.299 10.259 1.00 0.71 H new ATOM 581 N ILE A 330 2.925 6.224 9.548 1.00 0.21 N ATOM 582 CA ILE A 330 2.645 4.817 9.304 1.00 0.19 C ATOM 583 C ILE A 330 1.421 4.346 10.081 1.00 0.20 C ATOM 584 O ILE A 330 1.403 4.360 11.314 1.00 0.27 O ATOM 585 CB ILE A 330 3.857 3.926 9.650 1.00 0.25 C ATOM 586 CG1 ILE A 330 5.003 4.222 8.683 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.474 2.449 9.603 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.630 4.006 7.231 1.00 0.26 C ATOM 0 H ILE A 330 3.648 6.393 10.247 1.00 0.21 H new ATOM 0 HA ILE A 330 2.438 4.722 8.238 1.00 0.19 H new ATOM 0 HB ILE A 330 4.184 4.151 10.665 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.327 5.254 8.819 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.853 3.586 8.931 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.343 1.840 9.850 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.679 2.256 10.323 1.00 0.26 H new ATOM 0 HG23 ILE A 330 3.126 2.195 8.602 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.487 4.234 6.597 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.334 2.968 7.082 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.800 4.661 6.967 1.00 0.26 H new ATOM 600 N PRO A 331 0.381 3.929 9.347 1.00 0.19 N ATOM 601 CA PRO A 331 -0.858 3.432 9.939 1.00 0.23 C ATOM 602 C PRO A 331 -0.679 2.106 10.666 1.00 0.24 C ATOM 603 O PRO A 331 -0.020 1.185 10.172 1.00 0.29 O ATOM 604 CB PRO A 331 -1.806 3.256 8.756 1.00 0.29 C ATOM 605 CG PRO A 331 -0.956 3.258 7.530 1.00 0.27 C ATOM 606 CD PRO A 331 0.345 3.933 7.875 1.00 0.19 C ATOM 0 HA PRO A 331 -1.228 4.125 10.694 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.363 2.323 8.841 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.538 4.063 8.722 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.779 2.239 7.186 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.457 3.786 6.718 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.195 3.395 7.455 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.383 4.948 7.479 1.00 0.19 H new ATOM 614 N SER A 332 -1.308 2.003 11.821 1.00 0.34 N ATOM 615 CA SER A 332 -1.199 0.817 12.653 1.00 0.45 C ATOM 616 C SER A 332 -2.381 -0.119 12.401 1.00 0.37 C ATOM 617 O SER A 332 -2.981 -0.672 13.325 1.00 0.60 O ATOM 618 CB SER A 332 -1.128 1.224 14.124 1.00 0.67 C ATOM 619 OG SER A 332 -0.066 2.145 14.342 1.00 1.66 O ATOM 0 H SER A 332 -1.906 2.733 12.208 1.00 0.34 H new ATOM 0 HA SER A 332 -0.285 0.281 12.396 1.00 0.45 H new ATOM 0 HB2 SER A 332 -2.073 1.673 14.428 1.00 0.67 H new ATOM 0 HB3 SER A 332 -0.982 0.340 14.744 1.00 0.67 H new ATOM 0 HG SER A 332 -0.039 2.394 15.289 1.00 1.66 H new ATOM 625 N GLY A 333 -2.701 -0.289 11.131 1.00 0.41 N ATOM 626 CA GLY A 333 -3.802 -1.138 10.741 1.00 0.34 C ATOM 627 C GLY A 333 -3.628 -1.648 9.334 1.00 0.36 C ATOM 628 O GLY A 333 -2.576 -1.439 8.728 1.00 0.46 O ATOM 0 H GLY A 333 -2.210 0.153 10.353 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.876 -1.980 11.429 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.737 -0.582 10.816 1.00 0.34 H new ATOM 632 N THR A 334 -4.647 -2.304 8.815 1.00 0.33 N ATOM 633 CA THR A 334 -4.590 -2.847 7.469 1.00 0.34 C ATOM 634 C THR A 334 -4.596 -1.728 6.440 1.00 0.29 C ATOM 635 O THR A 334 -5.620 -1.091 6.200 1.00 0.35 O ATOM 636 CB THR A 334 -5.756 -3.814 7.194 1.00 0.41 C ATOM 637 OG1 THR A 334 -7.001 -3.207 7.564 1.00 0.58 O ATOM 638 CG2 THR A 334 -5.571 -5.116 7.958 1.00 0.48 C ATOM 0 H THR A 334 -5.526 -2.475 9.304 1.00 0.33 H new ATOM 0 HA THR A 334 -3.659 -3.407 7.386 1.00 0.34 H new ATOM 0 HB THR A 334 -5.768 -4.036 6.127 1.00 0.41 H new ATOM 0 HG1 THR A 334 -7.016 -2.277 7.255 1.00 0.58 H new ATOM 0 HG21 THR A 334 -6.407 -5.783 7.748 1.00 0.48 H new ATOM 0 HG22 THR A 334 -4.641 -5.591 7.647 1.00 0.48 H new ATOM 0 HG23 THR A 334 -5.533 -4.908 9.027 1.00 0.48 H new ATOM 646 N TRP A 335 -3.439 -1.476 5.848 1.00 0.23 N ATOM 647 CA TRP A 335 -3.311 -0.402 4.882 1.00 0.20 C ATOM 648 C TRP A 335 -3.635 -0.912 3.482 1.00 0.17 C ATOM 649 O TRP A 335 -3.313 -2.052 3.133 1.00 0.18 O ATOM 650 CB TRP A 335 -1.906 0.212 4.925 1.00 0.21 C ATOM 651 CG TRP A 335 -1.739 1.342 3.957 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.097 2.644 4.143 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.191 1.259 2.642 1.00 0.20 C ATOM 654 NE1 TRP A 335 -1.819 3.373 3.011 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.259 2.542 2.075 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.653 0.218 1.892 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -0.810 2.803 0.781 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.206 0.479 0.615 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.290 1.761 0.071 1.00 0.29 C ATOM 0 H TRP A 335 -2.580 -1.999 6.020 1.00 0.23 H new ATOM 0 HA TRP A 335 -4.024 0.380 5.142 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.701 0.570 5.934 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.169 -0.561 4.705 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.534 3.044 5.046 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.000 4.369 2.888 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.587 -0.778 2.304 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -0.872 3.794 0.356 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.216 -0.322 0.026 1.00 0.26 H new ATOM 0 HH2 TRP A 335 0.065 1.932 -0.935 1.00 0.29 H new ATOM 670 N ARG A 336 -4.274 -0.063 2.690 1.00 0.18 N ATOM 671 CA ARG A 336 -4.701 -0.432 1.348 1.00 0.19 C ATOM 672 C ARG A 336 -3.957 0.365 0.289 1.00 0.21 C ATOM 673 O ARG A 336 -3.775 1.570 0.428 1.00 0.27 O ATOM 674 CB ARG A 336 -6.187 -0.144 1.174 1.00 0.28 C ATOM 675 CG ARG A 336 -7.120 -0.959 2.041 1.00 0.43 C ATOM 676 CD ARG A 336 -8.509 -0.354 1.979 1.00 0.63 C ATOM 677 NE ARG A 336 -9.542 -1.204 2.558 1.00 1.09 N ATOM 678 CZ ARG A 336 -10.719 -0.748 2.988 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.966 0.560 3.014 1.00 1.85 N ATOM 680 NH2 ARG A 336 -11.642 -1.603 3.411 1.00 1.99 N ATOM 0 H ARG A 336 -4.510 0.893 2.956 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.489 -1.494 1.226 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.360 0.912 1.380 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.451 -0.313 0.130 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -7.145 -1.993 1.698 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.761 -0.973 3.070 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.503 0.603 2.501 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.761 -0.148 0.939 1.00 0.63 H new ATOM 0 HE ARG A 336 -9.354 -2.203 2.639 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.253 1.220 2.704 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.868 0.902 3.344 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -11.450 -2.605 3.406 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -12.544 -1.258 3.741 1.00 1.99 H new ATOM 694 N CYS A 337 -3.554 -0.306 -0.778 1.00 0.24 N ATOM 695 CA CYS A 337 -2.970 0.375 -1.927 1.00 0.32 C ATOM 696 C CYS A 337 -4.074 0.827 -2.886 1.00 0.40 C ATOM 697 O CYS A 337 -5.261 0.647 -2.600 1.00 0.37 O ATOM 698 CB CYS A 337 -1.996 -0.551 -2.654 1.00 0.37 C ATOM 699 SG CYS A 337 -2.767 -2.050 -3.342 1.00 0.63 S ATOM 0 H CYS A 337 -3.619 -1.319 -0.874 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.425 1.250 -1.574 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.520 0.003 -3.463 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.207 -0.846 -1.962 1.00 0.37 H new ATOM 0 HG CYS A 337 -3.133 -2.834 -2.372 1.00 0.63 H new ATOM 704 N SER A 338 -3.681 1.385 -4.025 1.00 0.53 N ATOM 705 CA SER A 338 -4.621 1.927 -5.003 1.00 0.63 C ATOM 706 C SER A 338 -5.660 0.899 -5.465 1.00 0.62 C ATOM 707 O SER A 338 -6.860 1.195 -5.500 1.00 0.63 O ATOM 708 CB SER A 338 -3.823 2.456 -6.191 1.00 0.81 C ATOM 709 OG SER A 338 -2.668 1.656 -6.403 1.00 1.47 O ATOM 0 H SER A 338 -2.702 1.475 -4.298 1.00 0.53 H new ATOM 0 HA SER A 338 -5.186 2.730 -4.529 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.445 2.453 -7.086 1.00 0.81 H new ATOM 0 HB3 SER A 338 -3.530 3.490 -6.010 1.00 0.81 H new ATOM 0 HG SER A 338 -2.165 2.004 -7.169 1.00 1.47 H new ATOM 715 N SER A 339 -5.202 -0.304 -5.801 1.00 0.64 N ATOM 716 CA SER A 339 -6.078 -1.352 -6.323 1.00 0.69 C ATOM 717 C SER A 339 -7.221 -1.656 -5.348 1.00 0.59 C ATOM 718 O SER A 339 -8.374 -1.808 -5.757 1.00 0.63 O ATOM 719 CB SER A 339 -5.270 -2.624 -6.612 1.00 0.79 C ATOM 720 OG SER A 339 -6.064 -3.602 -7.269 1.00 1.67 O ATOM 0 H SER A 339 -4.223 -0.579 -5.721 1.00 0.64 H new ATOM 0 HA SER A 339 -6.517 -0.993 -7.254 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.408 -2.377 -7.231 1.00 0.79 H new ATOM 0 HB3 SER A 339 -4.885 -3.033 -5.678 1.00 0.79 H new ATOM 0 HG SER A 339 -5.523 -4.401 -7.442 1.00 1.67 H new ATOM 726 N CYS A 340 -6.894 -1.720 -4.062 1.00 0.51 N ATOM 727 CA CYS A 340 -7.885 -2.004 -3.025 1.00 0.48 C ATOM 728 C CYS A 340 -8.916 -0.886 -2.934 1.00 0.48 C ATOM 729 O CYS A 340 -10.115 -1.140 -2.819 1.00 0.57 O ATOM 730 CB CYS A 340 -7.196 -2.191 -1.674 1.00 0.45 C ATOM 731 SG CYS A 340 -6.027 -3.585 -1.626 1.00 0.55 S ATOM 0 H CYS A 340 -5.947 -1.579 -3.710 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.402 -2.925 -3.293 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.663 -1.275 -1.419 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.956 -2.341 -0.908 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.999 -3.264 -0.898 1.00 0.55 H new ATOM 736 N LEU A 341 -8.439 0.355 -3.008 1.00 0.48 N ATOM 737 CA LEU A 341 -9.295 1.529 -2.858 1.00 0.59 C ATOM 738 C LEU A 341 -10.354 1.580 -3.953 1.00 0.69 C ATOM 739 O LEU A 341 -11.496 1.968 -3.713 1.00 0.85 O ATOM 740 CB LEU A 341 -8.450 2.805 -2.903 1.00 0.66 C ATOM 741 CG LEU A 341 -7.364 2.905 -1.831 1.00 0.62 C ATOM 742 CD1 LEU A 341 -6.541 4.170 -2.021 1.00 0.78 C ATOM 743 CD2 LEU A 341 -7.980 2.871 -0.441 1.00 0.65 C ATOM 0 H LEU A 341 -7.456 0.574 -3.172 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.798 1.457 -1.893 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -7.978 2.875 -3.883 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.113 3.665 -2.807 1.00 0.66 H new ATOM 0 HG LEU A 341 -6.701 2.046 -1.933 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -5.773 4.224 -1.249 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.068 4.152 -3.003 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.191 5.042 -1.947 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.192 2.943 0.308 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -8.667 3.710 -0.327 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.524 1.936 -0.307 1.00 0.65 H new ATOM 957 N ALA B 1 0.057 -1.598 8.763 1.00 0.29 N ATOM 958 CA ALA B 1 0.756 -1.382 7.477 1.00 0.21 C ATOM 959 C ALA B 1 2.060 -2.165 7.456 1.00 0.20 C ATOM 960 O ALA B 1 2.726 -2.294 8.483 1.00 0.28 O ATOM 961 CB ALA B 1 1.013 0.104 7.251 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.948 -1.794 8.583 1.00 0.29 H new ATOM 0 H2 ALA B 1 0.484 -2.407 9.259 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.143 -0.746 9.353 1.00 0.29 H new ATOM 0 HA ALA B 1 0.122 -1.742 6.667 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.528 0.244 6.300 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.063 0.639 7.231 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.632 0.493 8.059 1.00 0.21 H new ATOM 969 N ARG B 2 2.417 -2.692 6.291 1.00 0.18 N ATOM 970 CA ARG B 2 3.599 -3.532 6.159 1.00 0.19 C ATOM 971 C ARG B 2 4.813 -2.678 5.812 1.00 0.23 C ATOM 972 O ARG B 2 5.278 -2.667 4.671 1.00 0.61 O ATOM 973 CB ARG B 2 3.350 -4.588 5.083 1.00 0.21 C ATOM 974 CG ARG B 2 4.333 -5.745 5.094 1.00 0.24 C ATOM 975 CD ARG B 2 3.927 -6.816 4.095 1.00 0.33 C ATOM 976 NE ARG B 2 2.472 -6.932 3.963 1.00 0.32 N ATOM 977 CZ ARG B 2 1.684 -7.558 4.843 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.194 -8.101 5.944 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.382 -7.641 4.623 1.00 0.69 N ATOM 0 H ARG B 2 1.902 -2.551 5.422 1.00 0.18 H new ATOM 0 HA ARG B 2 3.800 -4.034 7.106 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.342 -4.984 5.207 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.386 -4.107 4.105 1.00 0.21 H new ATOM 0 HG2 ARG B 2 5.332 -5.380 4.855 1.00 0.24 H new ATOM 0 HG3 ARG B 2 4.382 -6.176 6.094 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.360 -6.585 3.122 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.339 -7.776 4.407 1.00 0.33 H new ATOM 0 HE ARG B 2 2.032 -6.507 3.147 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.196 -8.042 6.124 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.583 -8.576 6.608 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.021 -7.227 3.782 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.219 -8.119 5.294 1.00 0.69 H new ATOM 993 N THR B 3 5.305 -1.943 6.794 1.00 0.29 N ATOM 994 CA THR B 3 6.427 -1.046 6.592 1.00 0.30 C ATOM 995 C THR B 3 7.726 -1.822 6.390 1.00 0.31 C ATOM 996 O THR B 3 8.019 -2.769 7.120 1.00 0.38 O ATOM 997 CB THR B 3 6.581 -0.098 7.789 1.00 0.33 C ATOM 998 OG1 THR B 3 5.305 0.077 8.420 1.00 0.95 O ATOM 999 CG2 THR B 3 7.116 1.255 7.345 1.00 0.70 C ATOM 0 H THR B 3 4.941 -1.951 7.747 1.00 0.29 H new ATOM 0 HA THR B 3 6.224 -0.464 5.693 1.00 0.30 H new ATOM 0 HB THR B 3 7.290 -0.536 8.491 1.00 0.33 H new ATOM 0 HG1 THR B 3 5.393 -0.075 9.384 1.00 0.95 H new ATOM 0 HG21 THR B 3 7.216 1.909 8.211 1.00 0.70 H new ATOM 0 HG22 THR B 3 8.090 1.124 6.874 1.00 0.70 H new ATOM 0 HG23 THR B 3 6.425 1.703 6.631 1.00 0.70 H new ATOM 1007 N LYS B 4 8.492 -1.407 5.402 1.00 0.28 N ATOM 1008 CA LYS B 4 9.724 -2.086 5.036 1.00 0.30 C ATOM 1009 C LYS B 4 10.906 -1.140 5.159 1.00 0.34 C ATOM 1010 O LYS B 4 10.739 0.080 5.113 1.00 0.37 O ATOM 1011 CB LYS B 4 9.643 -2.599 3.596 1.00 0.30 C ATOM 1012 CG LYS B 4 8.581 -3.662 3.371 1.00 0.34 C ATOM 1013 CD LYS B 4 8.489 -4.068 1.906 1.00 0.40 C ATOM 1014 CE LYS B 4 9.839 -4.486 1.337 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.447 -5.631 2.069 1.00 0.75 N ATOM 0 H LYS B 4 8.281 -0.590 4.829 1.00 0.28 H new ATOM 0 HA LYS B 4 9.860 -2.928 5.714 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.444 -1.757 2.933 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.614 -3.006 3.312 1.00 0.30 H new ATOM 0 HG2 LYS B 4 8.810 -4.538 3.977 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.614 -3.286 3.706 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.783 -4.892 1.803 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.094 -3.235 1.324 1.00 0.40 H new ATOM 0 HE2 LYS B 4 9.718 -4.755 0.288 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.521 -3.636 1.371 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.286 -5.304 2.590 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 9.754 -6.022 2.739 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 10.727 -6.368 1.390 1.00 0.75 H new