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 26:sc= -3.53! USER MOD Set 1.2: A 314 CYS SG : rot -61:sc= -1.14! USER MOD Set 1.3: A 337 CYS SG : rot -119:sc= 1.87 USER MOD Set 1.4: A 339 SER OG : rot 180:sc= 0.0146 USER MOD Set 1.5: A 340 CYS SG : rot 77:sc= 1.06 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.122 USER MOD Set 2.2: A 322 CYS SG : rot -148:sc= -2.71! USER MOD Set 3.1: A 299 CYS SG : rot -170:sc= -4.01! USER MOD Set 3.2: A 319 HIS : no HD1:sc= -2.18 K(o=-6.2,f=-10!) USER MOD Set 4.1: A 295 ASN : amide:sc= -1.14 K(o=0.52,f=-1.4) USER MOD Set 4.2: B 4 LYS NZ :NH3+ 165:sc= 1.66 (180deg=1.14) USER MOD Single : A 310 CYS SG : rot 70:sc= -5.4! 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 45:sc= 0.0263 USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -121:sc= 1.84 (180deg=0.398) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 5.970 -8.827 0.381 1.00 0.40 N ATOM 87 CA ASN A 295 6.069 -7.394 0.196 1.00 0.28 C ATOM 88 C ASN A 295 7.177 -7.070 -0.792 1.00 0.27 C ATOM 89 O ASN A 295 8.257 -7.664 -0.747 1.00 0.33 O ATOM 90 CB ASN A 295 6.326 -6.686 1.527 1.00 0.26 C ATOM 91 CG ASN A 295 7.273 -7.437 2.456 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.171 -8.154 2.013 1.00 1.07 O ATOM 93 ND2 ASN A 295 7.094 -7.259 3.757 1.00 1.25 N ATOM 0 HA ASN A 295 5.120 -7.035 -0.202 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.738 -5.697 1.327 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.374 -6.538 2.038 1.00 0.26 H new ATOM 0 HD21 ASN A 295 7.710 -7.723 4.425 1.00 1.25 H new ATOM 0 HD22 ASN A 295 6.340 -6.658 4.091 1.00 1.25 H new ATOM 100 N GLU A 296 6.896 -6.150 -1.698 1.00 0.26 N ATOM 101 CA GLU A 296 7.886 -5.711 -2.670 1.00 0.31 C ATOM 102 C GLU A 296 8.945 -4.870 -1.986 1.00 0.23 C ATOM 103 O GLU A 296 8.627 -4.019 -1.159 1.00 0.31 O ATOM 104 CB GLU A 296 7.249 -4.885 -3.791 1.00 0.47 C ATOM 105 CG GLU A 296 6.220 -5.628 -4.622 1.00 0.63 C ATOM 106 CD GLU A 296 5.851 -4.866 -5.879 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.262 -3.773 -5.773 1.00 1.11 O ATOM 108 OE2 GLU A 296 6.179 -5.344 -6.983 1.00 0.98 O ATOM 0 H GLU A 296 5.989 -5.691 -1.782 1.00 0.26 H new ATOM 0 HA GLU A 296 8.334 -6.604 -3.106 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.776 -4.007 -3.352 1.00 0.47 H new ATOM 0 HB3 GLU A 296 8.038 -4.525 -4.452 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.612 -6.608 -4.894 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.324 -5.797 -4.024 1.00 0.63 H new ATOM 115 N ASP A 297 10.202 -5.105 -2.325 1.00 0.22 N ATOM 116 CA ASP A 297 11.289 -4.278 -1.820 1.00 0.20 C ATOM 117 C ASP A 297 11.481 -3.094 -2.752 1.00 0.19 C ATOM 118 O ASP A 297 12.471 -2.364 -2.670 1.00 0.30 O ATOM 119 CB ASP A 297 12.592 -5.070 -1.725 1.00 0.28 C ATOM 120 CG ASP A 297 12.386 -6.485 -1.221 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.408 -6.696 0.011 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.192 -7.390 -2.064 1.00 0.49 O ATOM 0 H ASP A 297 10.496 -5.859 -2.946 1.00 0.22 H new ATOM 0 HA ASP A 297 11.029 -3.936 -0.818 1.00 0.20 H new ATOM 0 HB2 ASP A 297 13.063 -5.104 -2.707 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.280 -4.549 -1.060 1.00 0.28 H new ATOM 127 N GLU A 298 10.513 -2.913 -3.642 1.00 0.21 N ATOM 128 CA GLU A 298 10.542 -1.840 -4.615 1.00 0.25 C ATOM 129 C GLU A 298 9.193 -1.139 -4.605 1.00 0.25 C ATOM 130 O GLU A 298 8.151 -1.789 -4.663 1.00 0.40 O ATOM 131 CB GLU A 298 10.787 -2.366 -6.026 1.00 0.42 C ATOM 132 CG GLU A 298 11.633 -3.628 -6.116 1.00 0.89 C ATOM 133 CD GLU A 298 13.091 -3.388 -5.793 1.00 1.81 C ATOM 134 OE1 GLU A 298 13.690 -2.474 -6.392 1.00 2.25 O ATOM 135 OE2 GLU A 298 13.652 -4.127 -4.953 1.00 2.53 O ATOM 0 H GLU A 298 9.688 -3.509 -3.706 1.00 0.21 H new ATOM 0 HA GLU A 298 11.353 -1.162 -4.347 1.00 0.25 H new ATOM 0 HB2 GLU A 298 9.823 -2.562 -6.495 1.00 0.42 H new ATOM 0 HB3 GLU A 298 11.271 -1.582 -6.608 1.00 0.42 H new ATOM 0 HG2 GLU A 298 11.233 -4.376 -5.431 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.553 -4.041 -7.121 1.00 0.89 H new ATOM 142 N CYS A 299 9.217 0.174 -4.535 1.00 0.18 N ATOM 143 CA CYS A 299 7.992 0.963 -4.524 1.00 0.17 C ATOM 144 C CYS A 299 7.222 0.796 -5.836 1.00 0.18 C ATOM 145 O CYS A 299 7.807 0.797 -6.910 1.00 0.21 O ATOM 146 CB CYS A 299 8.338 2.433 -4.298 1.00 0.17 C ATOM 147 SG CYS A 299 6.910 3.564 -4.332 1.00 0.17 S ATOM 0 H CYS A 299 10.073 0.726 -4.484 1.00 0.18 H new ATOM 0 HA CYS A 299 7.354 0.610 -3.714 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.839 2.531 -3.335 1.00 0.17 H new ATOM 0 HB3 CYS A 299 9.051 2.746 -5.061 1.00 0.17 H new ATOM 0 HG CYS A 299 7.331 4.794 -4.341 1.00 0.17 H new ATOM 152 N ALA A 300 5.906 0.654 -5.737 1.00 0.21 N ATOM 153 CA ALA A 300 5.050 0.515 -6.914 1.00 0.26 C ATOM 154 C ALA A 300 4.997 1.817 -7.709 1.00 0.26 C ATOM 155 O ALA A 300 4.633 1.827 -8.882 1.00 0.31 O ATOM 156 CB ALA A 300 3.655 0.095 -6.498 1.00 0.31 C ATOM 0 H ALA A 300 5.404 0.632 -4.849 1.00 0.21 H new ATOM 0 HA ALA A 300 5.475 -0.256 -7.556 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.026 -0.005 -7.383 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.703 -0.861 -5.977 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.231 0.849 -5.835 1.00 0.31 H new ATOM 162 N VAL A 301 5.357 2.914 -7.051 1.00 0.22 N ATOM 163 CA VAL A 301 5.347 4.231 -7.677 1.00 0.23 C ATOM 164 C VAL A 301 6.543 4.421 -8.613 1.00 0.25 C ATOM 165 O VAL A 301 6.374 4.606 -9.818 1.00 0.31 O ATOM 166 CB VAL A 301 5.332 5.357 -6.613 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.485 6.731 -7.253 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.052 5.295 -5.793 1.00 0.22 C ATOM 0 H VAL A 301 5.661 2.916 -6.077 1.00 0.22 H new ATOM 0 HA VAL A 301 4.434 4.292 -8.269 1.00 0.23 H new ATOM 0 HB VAL A 301 6.184 5.200 -5.951 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.470 7.497 -6.478 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.431 6.778 -7.792 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.663 6.902 -7.948 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.057 6.093 -5.050 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.192 5.418 -6.451 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.989 4.330 -5.289 1.00 0.22 H new ATOM 178 N CYS A 302 7.749 4.371 -8.064 1.00 0.25 N ATOM 179 CA CYS A 302 8.949 4.652 -8.852 1.00 0.31 C ATOM 180 C CYS A 302 9.977 3.531 -8.762 1.00 0.29 C ATOM 181 O CYS A 302 11.120 3.690 -9.193 1.00 0.33 O ATOM 182 CB CYS A 302 9.566 5.962 -8.384 1.00 0.34 C ATOM 183 SG CYS A 302 9.799 6.053 -6.577 1.00 0.29 S ATOM 0 H CYS A 302 7.926 4.141 -7.086 1.00 0.25 H new ATOM 0 HA CYS A 302 8.649 4.729 -9.897 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.531 6.095 -8.874 1.00 0.34 H new ATOM 0 HB3 CYS A 302 8.930 6.788 -8.702 1.00 0.34 H new ATOM 0 HG CYS A 302 10.330 7.198 -6.265 1.00 0.29 H new ATOM 188 N ARG A 303 9.565 2.407 -8.186 1.00 0.27 N ATOM 189 CA ARG A 303 10.405 1.212 -8.089 1.00 0.30 C ATOM 190 C ARG A 303 11.723 1.486 -7.376 1.00 0.26 C ATOM 191 O ARG A 303 12.757 0.907 -7.705 1.00 0.29 O ATOM 192 CB ARG A 303 10.638 0.616 -9.475 1.00 0.41 C ATOM 193 CG ARG A 303 9.372 0.029 -10.066 1.00 0.54 C ATOM 194 CD ARG A 303 8.825 -1.067 -9.163 1.00 0.66 C ATOM 195 NE ARG A 303 7.580 -1.647 -9.656 1.00 1.24 N ATOM 196 CZ ARG A 303 6.712 -2.308 -8.887 1.00 1.48 C ATOM 197 NH1 ARG A 303 6.907 -2.393 -7.574 1.00 1.13 N ATOM 198 NH2 ARG A 303 5.639 -2.869 -9.425 1.00 2.38 N ATOM 0 H ARG A 303 8.639 2.295 -7.772 1.00 0.27 H new ATOM 0 HA ARG A 303 9.871 0.483 -7.480 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.023 1.388 -10.141 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.401 -0.160 -9.411 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.625 0.812 -10.192 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.579 -0.376 -11.056 1.00 0.54 H new ATOM 0 HD2 ARG A 303 9.572 -1.855 -9.065 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.659 -0.659 -8.166 1.00 0.66 H new ATOM 0 HE ARG A 303 7.360 -1.541 -10.646 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.723 -1.952 -7.150 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.240 -2.899 -6.991 1.00 1.13 H new ATOM 0 HH21 ARG A 303 5.475 -2.796 -10.429 1.00 2.38 H new ATOM 0 HH22 ARG A 303 4.977 -3.374 -8.835 1.00 2.38 H new ATOM 212 N ASP A 304 11.679 2.377 -6.402 1.00 0.24 N ATOM 213 CA ASP A 304 12.833 2.626 -5.557 1.00 0.27 C ATOM 214 C ASP A 304 12.676 1.849 -4.255 1.00 0.24 C ATOM 215 O ASP A 304 11.717 1.096 -4.095 1.00 0.31 O ATOM 216 CB ASP A 304 12.983 4.122 -5.282 1.00 0.34 C ATOM 217 CG ASP A 304 14.423 4.508 -5.031 1.00 0.77 C ATOM 218 OD1 ASP A 304 14.880 4.407 -3.873 1.00 1.54 O ATOM 219 OD2 ASP A 304 15.113 4.886 -6.000 1.00 1.21 O ATOM 0 H ASP A 304 10.858 2.939 -6.177 1.00 0.24 H new ATOM 0 HA ASP A 304 13.736 2.290 -6.067 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.598 4.687 -6.131 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.378 4.394 -4.417 1.00 0.34 H new ATOM 224 N GLY A 305 13.601 2.032 -3.330 1.00 0.27 N ATOM 225 CA GLY A 305 13.565 1.277 -2.093 1.00 0.31 C ATOM 226 C GLY A 305 13.750 2.165 -0.888 1.00 0.35 C ATOM 227 O GLY A 305 13.821 3.386 -1.019 1.00 0.70 O ATOM 0 H GLY A 305 14.377 2.689 -3.411 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.613 0.753 -2.015 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.347 0.518 -2.108 1.00 0.31 H new ATOM 231 N GLY A 306 13.824 1.563 0.283 1.00 0.33 N ATOM 232 CA GLY A 306 14.004 2.331 1.494 1.00 0.35 C ATOM 233 C GLY A 306 12.859 2.156 2.463 1.00 0.34 C ATOM 234 O GLY A 306 12.498 1.027 2.807 1.00 0.40 O ATOM 0 H GLY A 306 13.763 0.554 0.419 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.934 2.030 1.977 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.103 3.386 1.240 1.00 0.35 H new ATOM 238 N GLU A 307 12.293 3.277 2.895 1.00 0.37 N ATOM 239 CA GLU A 307 11.181 3.281 3.837 1.00 0.42 C ATOM 240 C GLU A 307 9.874 2.956 3.118 1.00 0.33 C ATOM 241 O GLU A 307 9.129 3.853 2.710 1.00 0.39 O ATOM 242 CB GLU A 307 11.081 4.647 4.517 1.00 0.59 C ATOM 243 CG GLU A 307 12.419 5.180 5.002 1.00 0.74 C ATOM 244 CD GLU A 307 12.298 6.530 5.671 1.00 1.17 C ATOM 245 OE1 GLU A 307 11.858 7.493 5.011 1.00 1.91 O ATOM 246 OE2 GLU A 307 12.633 6.635 6.869 1.00 1.51 O ATOM 0 H GLU A 307 12.592 4.207 2.602 1.00 0.37 H new ATOM 0 HA GLU A 307 11.359 2.518 4.595 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.646 5.361 3.818 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.399 4.574 5.364 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.857 4.469 5.703 1.00 0.74 H new ATOM 0 HG3 GLU A 307 13.103 5.257 4.157 1.00 0.74 H new ATOM 253 N LEU A 308 9.615 1.670 2.959 1.00 0.24 N ATOM 254 CA LEU A 308 8.469 1.203 2.194 1.00 0.16 C ATOM 255 C LEU A 308 7.262 0.910 3.080 1.00 0.15 C ATOM 256 O LEU A 308 7.395 0.442 4.214 1.00 0.21 O ATOM 257 CB LEU A 308 8.843 -0.054 1.411 1.00 0.16 C ATOM 258 CG LEU A 308 9.926 0.131 0.346 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.404 -1.219 -0.156 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.398 0.967 -0.811 1.00 0.14 C ATOM 0 H LEU A 308 10.188 0.924 3.353 1.00 0.24 H new ATOM 0 HA LEU A 308 8.190 2.004 1.509 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.178 -0.814 2.117 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.946 -0.441 0.928 1.00 0.16 H new ATOM 0 HG LEU A 308 10.768 0.656 0.796 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.174 -1.074 -0.913 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.816 -1.791 0.675 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.566 -1.763 -0.591 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.181 1.089 -1.559 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.541 0.466 -1.261 1.00 0.14 H new ATOM 0 HD23 LEU A 308 9.093 1.946 -0.443 1.00 0.14 H new ATOM 272 N ILE A 309 6.089 1.188 2.538 1.00 0.12 N ATOM 273 CA ILE A 309 4.829 0.842 3.167 1.00 0.12 C ATOM 274 C ILE A 309 3.999 -0.004 2.198 1.00 0.11 C ATOM 275 O ILE A 309 3.474 0.490 1.201 1.00 0.15 O ATOM 276 CB ILE A 309 4.042 2.102 3.619 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.660 1.716 4.159 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.922 3.114 2.487 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.821 2.902 4.585 1.00 0.21 C ATOM 0 H ILE A 309 5.985 1.664 1.642 1.00 0.12 H new ATOM 0 HA ILE A 309 5.038 0.265 4.068 1.00 0.12 H new ATOM 0 HB ILE A 309 4.602 2.574 4.426 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.122 1.159 3.392 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.786 1.047 5.010 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.366 3.985 2.835 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.917 3.423 2.168 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.396 2.660 1.647 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.858 2.552 4.956 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.337 3.448 5.375 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.663 3.561 3.732 1.00 0.21 H new ATOM 291 N CYS A 310 3.937 -1.293 2.472 1.00 0.12 N ATOM 292 CA CYS A 310 3.267 -2.234 1.593 1.00 0.12 C ATOM 293 C CYS A 310 1.819 -2.425 2.013 1.00 0.11 C ATOM 294 O CYS A 310 1.480 -2.342 3.199 1.00 0.12 O ATOM 295 CB CYS A 310 3.986 -3.582 1.613 1.00 0.14 C ATOM 296 SG CYS A 310 5.756 -3.468 1.948 1.00 1.36 S ATOM 0 H CYS A 310 4.347 -1.716 3.305 1.00 0.12 H new ATOM 0 HA CYS A 310 3.290 -1.828 0.582 1.00 0.12 H new ATOM 0 HB2 CYS A 310 3.524 -4.217 2.369 1.00 0.14 H new ATOM 0 HB3 CYS A 310 3.840 -4.074 0.651 1.00 0.14 H new ATOM 0 HG CYS A 310 5.942 -3.118 3.186 1.00 1.36 H new ATOM 302 N CYS A 311 0.969 -2.670 1.034 1.00 0.11 N ATOM 303 CA CYS A 311 -0.439 -2.900 1.285 1.00 0.12 C ATOM 304 C CYS A 311 -0.663 -4.284 1.876 1.00 0.14 C ATOM 305 O CYS A 311 0.147 -5.194 1.678 1.00 0.17 O ATOM 306 CB CYS A 311 -1.240 -2.737 -0.007 1.00 0.16 C ATOM 307 SG CYS A 311 -3.005 -3.182 0.131 1.00 0.20 S ATOM 0 H CYS A 311 1.233 -2.715 0.050 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.784 -2.161 2.008 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.165 -1.701 -0.337 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.783 -3.352 -0.782 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.392 -3.044 1.364 1.00 0.20 H new ATOM 312 N ASP A 312 -1.727 -4.424 2.646 1.00 0.19 N ATOM 313 CA ASP A 312 -2.098 -5.719 3.188 1.00 0.26 C ATOM 314 C ASP A 312 -2.389 -6.717 2.069 1.00 0.27 C ATOM 315 O ASP A 312 -1.627 -7.661 1.858 1.00 0.31 O ATOM 316 CB ASP A 312 -3.303 -5.626 4.124 1.00 0.35 C ATOM 317 CG ASP A 312 -3.584 -6.957 4.792 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.846 -7.310 5.735 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.526 -7.659 4.370 1.00 0.64 O ATOM 0 H ASP A 312 -2.348 -3.659 2.910 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.246 -6.072 3.769 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.118 -4.867 4.884 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.180 -5.307 3.561 1.00 0.35 H new ATOM 324 N GLY A 313 -3.478 -6.475 1.343 1.00 0.29 N ATOM 325 CA GLY A 313 -3.979 -7.437 0.373 1.00 0.37 C ATOM 326 C GLY A 313 -3.160 -7.535 -0.905 1.00 0.28 C ATOM 327 O GLY A 313 -3.378 -8.446 -1.709 1.00 0.31 O ATOM 0 H GLY A 313 -4.029 -5.619 1.411 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -4.015 -8.420 0.842 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -5.003 -7.170 0.113 1.00 0.37 H new ATOM 331 N CYS A 314 -2.227 -6.621 -1.110 1.00 0.25 N ATOM 332 CA CYS A 314 -1.399 -6.650 -2.309 1.00 0.24 C ATOM 333 C CYS A 314 0.058 -6.379 -1.948 1.00 0.18 C ATOM 334 O CYS A 314 0.354 -5.474 -1.169 1.00 0.17 O ATOM 335 CB CYS A 314 -1.900 -5.658 -3.368 1.00 0.35 C ATOM 336 SG CYS A 314 -1.691 -3.904 -2.936 1.00 1.34 S ATOM 0 H CYS A 314 -2.023 -5.854 -0.469 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.471 -7.646 -2.745 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.375 -5.852 -4.303 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -2.958 -5.848 -3.551 1.00 0.35 H new ATOM 0 HG CYS A 314 -2.369 -3.639 -1.859 1.00 1.34 H new ATOM 341 N PRO A 315 0.983 -7.184 -2.495 1.00 0.22 N ATOM 342 CA PRO A 315 2.409 -7.150 -2.130 1.00 0.23 C ATOM 343 C PRO A 315 3.098 -5.818 -2.427 1.00 0.19 C ATOM 344 O PRO A 315 4.238 -5.609 -2.010 1.00 0.22 O ATOM 345 CB PRO A 315 3.029 -8.262 -2.988 1.00 0.33 C ATOM 346 CG PRO A 315 2.070 -8.470 -4.105 1.00 0.52 C ATOM 347 CD PRO A 315 0.711 -8.198 -3.530 1.00 0.31 C ATOM 0 HA PRO A 315 2.531 -7.283 -1.055 1.00 0.23 H new ATOM 0 HB2 PRO A 315 4.011 -7.971 -3.361 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.165 -9.176 -2.410 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.285 -7.798 -4.936 1.00 0.52 H new ATOM 0 HG3 PRO A 315 2.135 -9.487 -4.492 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.020 -7.826 -4.287 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.265 -9.098 -3.106 1.00 0.31 H new ATOM 355 N ARG A 316 2.412 -4.928 -3.137 1.00 0.18 N ATOM 356 CA ARG A 316 2.993 -3.647 -3.523 1.00 0.18 C ATOM 357 C ARG A 316 3.394 -2.827 -2.311 1.00 0.14 C ATOM 358 O ARG A 316 2.609 -2.652 -1.374 1.00 0.17 O ATOM 359 CB ARG A 316 2.030 -2.813 -4.363 1.00 0.22 C ATOM 360 CG ARG A 316 1.705 -3.401 -5.716 1.00 0.32 C ATOM 361 CD ARG A 316 0.966 -2.387 -6.571 1.00 0.39 C ATOM 362 NE ARG A 316 0.338 -2.999 -7.743 1.00 0.67 N ATOM 363 CZ ARG A 316 0.209 -2.398 -8.925 1.00 0.87 C ATOM 364 NH1 ARG A 316 0.709 -1.181 -9.117 1.00 1.30 N ATOM 365 NH2 ARG A 316 -0.423 -3.017 -9.915 1.00 1.11 N ATOM 0 H ARG A 316 1.454 -5.070 -3.457 1.00 0.18 H new ATOM 0 HA ARG A 316 3.876 -3.888 -4.115 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.102 -2.682 -3.806 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.459 -1.821 -4.506 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.624 -3.707 -6.216 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.095 -4.296 -5.593 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.203 -1.895 -5.968 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.662 -1.614 -6.897 1.00 0.39 H new ATOM 0 HE ARG A 316 -0.025 -3.948 -7.649 1.00 0.67 H new ATOM 0 HH11 ARG A 316 1.194 -0.703 -8.357 1.00 1.30 H new ATOM 0 HH12 ARG A 316 0.608 -0.725 -10.024 1.00 1.30 H new ATOM 0 HH21 ARG A 316 -0.808 -3.950 -9.770 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -0.523 -2.559 -10.821 1.00 1.11 H new ATOM 379 N ALA A 317 4.611 -2.323 -2.347 1.00 0.12 N ATOM 380 CA ALA A 317 5.100 -1.415 -1.327 1.00 0.11 C ATOM 381 C ALA A 317 5.270 -0.033 -1.935 1.00 0.10 C ATOM 382 O ALA A 317 5.502 0.093 -3.136 1.00 0.14 O ATOM 383 CB ALA A 317 6.410 -1.918 -0.748 1.00 0.14 C ATOM 0 H ALA A 317 5.288 -2.530 -3.081 1.00 0.12 H new ATOM 0 HA ALA A 317 4.379 -1.361 -0.511 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.761 -1.224 0.015 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.257 -2.901 -0.302 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.154 -1.991 -1.541 1.00 0.14 H new ATOM 389 N PHE A 318 5.130 0.999 -1.127 1.00 0.11 N ATOM 390 CA PHE A 318 5.199 2.360 -1.632 1.00 0.10 C ATOM 391 C PHE A 318 6.050 3.232 -0.726 1.00 0.11 C ATOM 392 O PHE A 318 6.428 2.822 0.366 1.00 0.14 O ATOM 393 CB PHE A 318 3.797 2.971 -1.714 1.00 0.12 C ATOM 394 CG PHE A 318 2.795 2.169 -2.494 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.114 1.121 -1.898 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.509 2.483 -3.812 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.176 0.395 -2.603 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.567 1.762 -4.521 1.00 0.21 C ATOM 399 CZ PHE A 318 0.898 0.718 -3.913 1.00 0.21 C ATOM 0 H PHE A 318 4.968 0.924 -0.123 1.00 0.11 H new ATOM 0 HA PHE A 318 5.647 2.319 -2.625 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.419 3.110 -0.701 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.875 3.961 -2.163 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.320 0.869 -0.868 1.00 0.15 H new ATOM 0 HD2 PHE A 318 3.028 3.300 -4.291 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.660 -0.426 -2.128 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.354 2.015 -5.549 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.158 0.156 -4.464 1.00 0.21 H new ATOM 409 N HIS A 319 6.358 4.427 -1.198 1.00 0.11 N ATOM 410 CA HIS A 319 6.968 5.443 -0.362 1.00 0.12 C ATOM 411 C HIS A 319 5.893 6.423 0.080 1.00 0.12 C ATOM 412 O HIS A 319 4.962 6.690 -0.686 1.00 0.13 O ATOM 413 CB HIS A 319 8.076 6.186 -1.112 1.00 0.14 C ATOM 414 CG HIS A 319 9.294 5.353 -1.378 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.564 4.857 -2.628 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.280 4.974 -0.529 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.700 4.191 -2.514 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.173 4.235 -1.261 1.00 0.18 N ATOM 0 H HIS A 319 6.194 4.718 -2.162 1.00 0.11 H new ATOM 0 HA HIS A 319 7.420 4.962 0.506 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.680 6.546 -2.061 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.367 7.063 -0.534 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.349 5.209 0.523 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.186 3.676 -3.329 1.00 0.18 H new ATOM 0 HE2 HIS A 319 12.031 3.803 -0.918 1.00 0.18 H new ATOM 426 N LEU A 320 6.005 6.956 1.286 1.00 0.14 N ATOM 427 CA LEU A 320 4.947 7.793 1.851 1.00 0.15 C ATOM 428 C LEU A 320 4.614 8.968 0.934 1.00 0.14 C ATOM 429 O LEU A 320 3.454 9.169 0.563 1.00 0.15 O ATOM 430 CB LEU A 320 5.342 8.305 3.238 1.00 0.18 C ATOM 431 CG LEU A 320 5.480 7.232 4.318 1.00 0.22 C ATOM 432 CD1 LEU A 320 5.868 7.861 5.646 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.183 6.454 4.458 1.00 0.23 C ATOM 0 H LEU A 320 6.813 6.827 1.895 1.00 0.14 H new ATOM 0 HA LEU A 320 4.056 7.172 1.945 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.290 8.836 3.154 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.598 9.031 3.564 1.00 0.18 H new ATOM 0 HG LEU A 320 6.269 6.541 4.021 1.00 0.22 H new ATOM 0 HD11 LEU A 320 5.962 7.083 6.404 1.00 0.27 H new ATOM 0 HD12 LEU A 320 6.821 8.380 5.538 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.100 8.572 5.950 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.296 5.694 5.231 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.378 7.135 4.735 1.00 0.23 H new ATOM 0 HD23 LEU A 320 3.942 5.974 3.509 1.00 0.23 H new ATOM 445 N ALA A 321 5.643 9.709 0.541 1.00 0.15 N ATOM 446 CA ALA A 321 5.474 10.905 -0.278 1.00 0.16 C ATOM 447 C ALA A 321 5.165 10.556 -1.734 1.00 0.16 C ATOM 448 O ALA A 321 4.740 11.410 -2.511 1.00 0.20 O ATOM 449 CB ALA A 321 6.725 11.765 -0.200 1.00 0.19 C ATOM 0 H ALA A 321 6.613 9.500 0.779 1.00 0.15 H new ATOM 0 HA ALA A 321 4.623 11.462 0.115 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.593 12.656 -0.813 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.900 12.059 0.835 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.580 11.197 -0.565 1.00 0.19 H new ATOM 455 N CYS A 322 5.399 9.304 -2.108 1.00 0.15 N ATOM 456 CA CYS A 322 5.107 8.854 -3.464 1.00 0.16 C ATOM 457 C CYS A 322 3.633 8.485 -3.607 1.00 0.14 C ATOM 458 O CYS A 322 3.100 8.434 -4.717 1.00 0.18 O ATOM 459 CB CYS A 322 5.999 7.673 -3.857 1.00 0.17 C ATOM 460 SG CYS A 322 7.775 8.076 -3.909 1.00 0.21 S ATOM 0 H CYS A 322 5.788 8.586 -1.496 1.00 0.15 H new ATOM 0 HA CYS A 322 5.321 9.679 -4.143 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.841 6.860 -3.149 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.690 7.307 -4.836 1.00 0.17 H new ATOM 0 HG CYS A 322 8.357 7.354 -4.820 1.00 0.21 H new ATOM 465 N LEU A 323 2.982 8.227 -2.481 1.00 0.13 N ATOM 466 CA LEU A 323 1.555 7.942 -2.467 1.00 0.15 C ATOM 467 C LEU A 323 0.735 9.208 -2.656 1.00 0.19 C ATOM 468 O LEU A 323 1.195 10.310 -2.361 1.00 0.20 O ATOM 469 CB LEU A 323 1.166 7.276 -1.150 1.00 0.15 C ATOM 470 CG LEU A 323 1.593 5.818 -1.015 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.444 5.350 0.422 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.764 4.947 -1.944 1.00 0.20 C ATOM 0 H LEU A 323 3.423 8.209 -1.561 1.00 0.13 H new ATOM 0 HA LEU A 323 1.343 7.268 -3.297 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.603 7.845 -0.329 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.083 7.334 -1.037 1.00 0.15 H new ATOM 0 HG LEU A 323 2.643 5.733 -1.295 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.753 4.308 0.499 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.069 5.963 1.071 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.402 5.443 0.729 1.00 0.19 H new ATOM 0 HD21 LEU A 323 1.075 3.907 -1.842 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.290 5.038 -1.683 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.912 5.270 -2.974 1.00 0.20 H new ATOM 484 N SER A 324 -0.473 9.040 -3.169 1.00 0.24 N ATOM 485 CA SER A 324 -1.403 10.140 -3.338 1.00 0.30 C ATOM 486 C SER A 324 -2.815 9.676 -2.974 1.00 0.33 C ATOM 487 O SER A 324 -3.411 8.864 -3.689 1.00 0.38 O ATOM 488 CB SER A 324 -1.348 10.648 -4.776 1.00 0.39 C ATOM 489 OG SER A 324 -2.132 11.818 -4.958 1.00 0.93 O ATOM 0 H SER A 324 -0.834 8.138 -3.479 1.00 0.24 H new ATOM 0 HA SER A 324 -1.127 10.961 -2.676 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.313 10.859 -5.046 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.700 9.867 -5.450 1.00 0.39 H new ATOM 0 HG SER A 324 -2.069 12.112 -5.891 1.00 0.93 H new ATOM 495 N PRO A 325 -3.366 10.165 -1.852 1.00 0.33 N ATOM 496 CA PRO A 325 -2.694 11.126 -0.969 1.00 0.30 C ATOM 497 C PRO A 325 -1.551 10.493 -0.182 1.00 0.26 C ATOM 498 O PRO A 325 -1.599 9.313 0.168 1.00 0.31 O ATOM 499 CB PRO A 325 -3.804 11.582 -0.008 1.00 0.35 C ATOM 500 CG PRO A 325 -5.076 11.043 -0.575 1.00 0.61 C ATOM 501 CD PRO A 325 -4.696 9.817 -1.345 1.00 0.40 C ATOM 0 HA PRO A 325 -2.241 11.939 -1.536 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.631 11.201 0.998 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.837 12.669 0.064 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.785 10.802 0.217 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.557 11.777 -1.222 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.670 8.931 -0.711 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.398 9.611 -2.153 1.00 0.40 H new ATOM 509 N PRO A 326 -0.502 11.278 0.083 1.00 0.22 N ATOM 510 CA PRO A 326 0.666 10.813 0.820 1.00 0.20 C ATOM 511 C PRO A 326 0.397 10.682 2.317 1.00 0.21 C ATOM 512 O PRO A 326 -0.264 11.529 2.924 1.00 0.28 O ATOM 513 CB PRO A 326 1.734 11.886 0.564 1.00 0.20 C ATOM 514 CG PRO A 326 1.118 12.898 -0.349 1.00 0.42 C ATOM 515 CD PRO A 326 -0.370 12.678 -0.326 1.00 0.27 C ATOM 0 HA PRO A 326 0.967 9.818 0.491 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.049 12.349 1.499 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.623 11.447 0.111 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.362 13.909 -0.022 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.507 12.788 -1.361 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.864 13.350 0.376 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.817 12.854 -1.304 1.00 0.27 H new ATOM 523 N LEU A 327 0.913 9.614 2.904 1.00 0.23 N ATOM 524 CA LEU A 327 0.765 9.378 4.331 1.00 0.25 C ATOM 525 C LEU A 327 1.882 10.083 5.089 1.00 0.25 C ATOM 526 O LEU A 327 3.059 9.921 4.767 1.00 0.32 O ATOM 527 CB LEU A 327 0.796 7.874 4.643 1.00 0.29 C ATOM 528 CG LEU A 327 -0.479 7.079 4.313 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.677 7.648 5.053 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.742 7.051 2.815 1.00 0.81 C ATOM 0 H LEU A 327 1.441 8.894 2.411 1.00 0.23 H new ATOM 0 HA LEU A 327 -0.199 9.777 4.647 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.627 7.429 4.096 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.010 7.750 5.704 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.323 6.053 4.646 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.567 7.070 4.804 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.499 7.596 6.127 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.826 8.687 4.760 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.650 6.482 2.616 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.865 8.070 2.448 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.100 6.581 2.306 1.00 0.81 H new ATOM 542 N ARG A 328 1.515 10.883 6.081 1.00 0.25 N ATOM 543 CA ARG A 328 2.502 11.598 6.882 1.00 0.29 C ATOM 544 C ARG A 328 3.139 10.665 7.906 1.00 0.28 C ATOM 545 O ARG A 328 4.271 10.876 8.334 1.00 0.34 O ATOM 546 CB ARG A 328 1.866 12.799 7.589 1.00 0.38 C ATOM 547 CG ARG A 328 0.828 12.427 8.635 1.00 0.50 C ATOM 548 CD ARG A 328 0.278 13.658 9.337 1.00 0.93 C ATOM 549 NE ARG A 328 -0.520 14.498 8.444 1.00 1.56 N ATOM 550 CZ ARG A 328 -0.623 15.822 8.558 1.00 2.11 C ATOM 551 NH1 ARG A 328 0.059 16.470 9.498 1.00 2.14 N ATOM 552 NH2 ARG A 328 -1.411 16.492 7.730 1.00 3.15 N ATOM 0 H ARG A 328 0.546 11.053 6.350 1.00 0.25 H new ATOM 0 HA ARG A 328 3.278 11.964 6.210 1.00 0.29 H new ATOM 0 HB2 ARG A 328 2.652 13.384 8.066 1.00 0.38 H new ATOM 0 HB3 ARG A 328 1.399 13.441 6.842 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.012 11.882 8.161 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.274 11.757 9.370 1.00 0.50 H new ATOM 0 HD2 ARG A 328 -0.335 13.347 10.183 1.00 0.93 H new ATOM 0 HD3 ARG A 328 1.105 14.243 9.740 1.00 0.93 H new ATOM 0 HE ARG A 328 -1.029 14.042 7.687 1.00 1.56 H new ATOM 0 HH11 ARG A 328 0.665 15.954 10.136 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -0.023 17.483 9.581 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -1.935 15.995 7.010 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -1.494 17.505 7.813 1.00 3.15 H new ATOM 566 N GLU A 329 2.398 9.637 8.291 1.00 0.26 N ATOM 567 CA GLU A 329 2.885 8.650 9.242 1.00 0.30 C ATOM 568 C GLU A 329 2.385 7.262 8.866 1.00 0.22 C ATOM 569 O GLU A 329 1.432 7.120 8.094 1.00 0.27 O ATOM 570 CB GLU A 329 2.435 9.005 10.661 1.00 0.47 C ATOM 571 CG GLU A 329 0.925 9.057 10.833 1.00 0.71 C ATOM 572 CD GLU A 329 0.516 9.332 12.260 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.351 8.366 13.032 1.00 1.23 O ATOM 574 OE2 GLU A 329 0.365 10.516 12.624 1.00 1.57 O ATOM 0 H GLU A 329 1.450 9.464 7.956 1.00 0.26 H new ATOM 0 HA GLU A 329 3.975 8.651 9.212 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.845 8.272 11.356 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.856 9.973 10.934 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.515 9.832 10.185 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.493 8.110 10.510 1.00 0.71 H new ATOM 581 N ILE A 330 3.040 6.246 9.398 1.00 0.21 N ATOM 582 CA ILE A 330 2.664 4.866 9.134 1.00 0.19 C ATOM 583 C ILE A 330 1.427 4.465 9.931 1.00 0.20 C ATOM 584 O ILE A 330 1.430 4.498 11.165 1.00 0.27 O ATOM 585 CB ILE A 330 3.821 3.899 9.454 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.985 4.142 8.490 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.357 2.449 9.388 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.605 3.981 7.031 1.00 0.26 C ATOM 0 H ILE A 330 3.841 6.351 10.020 1.00 0.21 H new ATOM 0 HA ILE A 330 2.433 4.798 8.071 1.00 0.19 H new ATOM 0 HB ILE A 330 4.162 4.090 10.472 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.373 5.148 8.647 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.792 3.449 8.726 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.193 1.789 9.618 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.558 2.289 10.113 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.987 2.231 8.386 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.478 4.168 6.405 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.245 2.967 6.859 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.819 4.693 6.779 1.00 0.26 H new ATOM 600 N PRO A 331 0.353 4.090 9.222 1.00 0.19 N ATOM 601 CA PRO A 331 -0.880 3.624 9.847 1.00 0.23 C ATOM 602 C PRO A 331 -0.690 2.297 10.570 1.00 0.24 C ATOM 603 O PRO A 331 -0.086 1.365 10.033 1.00 0.29 O ATOM 604 CB PRO A 331 -1.869 3.450 8.698 1.00 0.29 C ATOM 605 CG PRO A 331 -1.116 3.657 7.422 1.00 0.27 C ATOM 606 CD PRO A 331 0.283 4.106 7.755 1.00 0.19 C ATOM 0 HA PRO A 331 -1.223 4.334 10.600 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.315 2.456 8.723 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.685 4.168 8.782 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -1.089 2.733 6.845 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.616 4.404 6.805 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.025 3.438 7.318 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.481 5.103 7.362 1.00 0.19 H new ATOM 614 N SER A 332 -1.232 2.203 11.771 1.00 0.34 N ATOM 615 CA SER A 332 -1.043 1.027 12.602 1.00 0.45 C ATOM 616 C SER A 332 -2.198 0.042 12.407 1.00 0.37 C ATOM 617 O SER A 332 -2.902 -0.320 13.352 1.00 0.60 O ATOM 618 CB SER A 332 -0.915 1.448 14.069 1.00 0.67 C ATOM 619 OG SER A 332 -0.426 0.393 14.883 1.00 1.66 O ATOM 0 H SER A 332 -1.809 2.930 12.194 1.00 0.34 H new ATOM 0 HA SER A 332 -0.124 0.521 12.306 1.00 0.45 H new ATOM 0 HB2 SER A 332 -0.245 2.304 14.144 1.00 0.67 H new ATOM 0 HB3 SER A 332 -1.888 1.771 14.440 1.00 0.67 H new ATOM 0 HG SER A 332 -0.357 0.701 15.811 1.00 1.66 H new ATOM 625 N GLY A 333 -2.391 -0.371 11.166 1.00 0.41 N ATOM 626 CA GLY A 333 -3.409 -1.346 10.841 1.00 0.34 C ATOM 627 C GLY A 333 -3.288 -1.793 9.408 1.00 0.36 C ATOM 628 O GLY A 333 -2.315 -1.450 8.736 1.00 0.46 O ATOM 0 H GLY A 333 -1.851 -0.042 10.366 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.318 -2.207 11.503 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.396 -0.917 11.010 1.00 0.34 H new ATOM 632 N THR A 334 -4.274 -2.532 8.936 1.00 0.33 N ATOM 633 CA THR A 334 -4.277 -3.010 7.562 1.00 0.34 C ATOM 634 C THR A 334 -4.385 -1.842 6.588 1.00 0.29 C ATOM 635 O THR A 334 -5.383 -1.120 6.567 1.00 0.35 O ATOM 636 CB THR A 334 -5.430 -4.001 7.314 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.618 -3.551 7.978 1.00 0.58 O ATOM 638 CG2 THR A 334 -5.061 -5.394 7.799 1.00 0.48 C ATOM 0 H THR A 334 -5.086 -2.816 9.484 1.00 0.33 H new ATOM 0 HA THR A 334 -3.334 -3.531 7.395 1.00 0.34 H new ATOM 0 HB THR A 334 -5.615 -4.048 6.241 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.738 -2.591 7.820 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.891 -6.076 7.613 1.00 0.48 H new ATOM 0 HG22 THR A 334 -4.178 -5.743 7.264 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.850 -5.363 8.868 1.00 0.48 H new ATOM 646 N TRP A 335 -3.334 -1.636 5.812 1.00 0.23 N ATOM 647 CA TRP A 335 -3.303 -0.547 4.854 1.00 0.20 C ATOM 648 C TRP A 335 -3.596 -1.068 3.453 1.00 0.17 C ATOM 649 O TRP A 335 -3.229 -2.191 3.112 1.00 0.18 O ATOM 650 CB TRP A 335 -1.946 0.162 4.896 1.00 0.21 C ATOM 651 CG TRP A 335 -1.872 1.346 3.980 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.331 2.606 4.232 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.320 1.375 2.662 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.113 3.412 3.142 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.490 2.679 2.165 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.705 0.423 1.851 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.067 3.050 0.893 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.280 0.794 0.593 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.465 2.097 0.124 1.00 0.29 C ATOM 0 H TRP A 335 -2.491 -2.210 5.828 1.00 0.23 H new ATOM 0 HA TRP A 335 -4.074 0.176 5.120 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.744 0.487 5.917 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.164 -0.548 4.627 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.797 2.923 5.153 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.372 4.396 3.071 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.564 -0.589 2.202 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.210 4.056 0.527 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.204 0.065 -0.040 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.124 2.355 -0.868 1.00 0.29 H new ATOM 670 N ARG A 336 -4.258 -0.246 2.649 1.00 0.18 N ATOM 671 CA ARG A 336 -4.634 -0.625 1.296 1.00 0.19 C ATOM 672 C ARG A 336 -4.170 0.423 0.290 1.00 0.21 C ATOM 673 O ARG A 336 -4.258 1.622 0.546 1.00 0.27 O ATOM 674 CB ARG A 336 -6.149 -0.801 1.207 1.00 0.28 C ATOM 675 CG ARG A 336 -6.656 -2.073 1.864 1.00 0.43 C ATOM 676 CD ARG A 336 -8.170 -2.175 1.777 1.00 0.63 C ATOM 677 NE ARG A 336 -8.664 -3.480 2.210 1.00 1.09 N ATOM 678 CZ ARG A 336 -9.652 -3.645 3.090 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.227 -2.587 3.651 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.070 -4.866 3.403 1.00 1.99 N ATOM 0 H ARG A 336 -4.547 0.695 2.915 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.147 -1.570 1.055 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.633 0.056 1.674 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.445 -0.802 0.158 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.203 -2.939 1.382 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.348 -2.093 2.909 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.620 -1.396 2.392 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.486 -1.992 0.750 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.228 -4.314 1.816 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -9.913 -1.647 3.409 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -10.983 -2.714 4.324 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -9.635 -5.681 2.970 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -10.826 -4.989 4.077 1.00 1.99 H new ATOM 694 N CYS A 337 -3.676 -0.042 -0.856 1.00 0.24 N ATOM 695 CA CYS A 337 -3.220 0.850 -1.918 1.00 0.32 C ATOM 696 C CYS A 337 -4.416 1.503 -2.604 1.00 0.40 C ATOM 697 O CYS A 337 -5.562 1.145 -2.319 1.00 0.37 O ATOM 698 CB CYS A 337 -2.398 0.077 -2.949 1.00 0.37 C ATOM 699 SG CYS A 337 -3.365 -1.131 -3.906 1.00 0.63 S ATOM 0 H CYS A 337 -3.582 -1.034 -1.072 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.593 1.623 -1.473 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.937 0.786 -3.637 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.588 -0.444 -2.438 1.00 0.37 H new ATOM 0 HG CYS A 337 -2.897 -2.326 -3.696 1.00 0.63 H new ATOM 704 N SER A 338 -4.156 2.430 -3.516 1.00 0.53 N ATOM 705 CA SER A 338 -5.222 3.122 -4.229 1.00 0.63 C ATOM 706 C SER A 338 -6.137 2.123 -4.932 1.00 0.62 C ATOM 707 O SER A 338 -7.363 2.223 -4.848 1.00 0.63 O ATOM 708 CB SER A 338 -4.626 4.103 -5.240 1.00 0.81 C ATOM 709 OG SER A 338 -5.637 4.822 -5.919 1.00 1.47 O ATOM 0 H SER A 338 -3.215 2.721 -3.780 1.00 0.53 H new ATOM 0 HA SER A 338 -5.818 3.680 -3.507 1.00 0.63 H new ATOM 0 HB2 SER A 338 -3.964 4.800 -4.726 1.00 0.81 H new ATOM 0 HB3 SER A 338 -4.017 3.559 -5.962 1.00 0.81 H new ATOM 0 HG SER A 338 -5.225 5.442 -6.557 1.00 1.47 H new ATOM 715 N SER A 339 -5.531 1.143 -5.594 1.00 0.64 N ATOM 716 CA SER A 339 -6.276 0.118 -6.309 1.00 0.69 C ATOM 717 C SER A 339 -7.273 -0.584 -5.386 1.00 0.59 C ATOM 718 O SER A 339 -8.433 -0.769 -5.744 1.00 0.63 O ATOM 719 CB SER A 339 -5.301 -0.901 -6.901 1.00 0.79 C ATOM 720 OG SER A 339 -4.229 -0.247 -7.559 1.00 1.67 O ATOM 0 H SER A 339 -4.518 1.039 -5.649 1.00 0.64 H new ATOM 0 HA SER A 339 -6.840 0.595 -7.111 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.912 -1.541 -6.109 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.826 -1.547 -7.605 1.00 0.79 H new ATOM 0 HG SER A 339 -3.616 -0.916 -7.929 1.00 1.67 H new ATOM 726 N CYS A 340 -6.813 -0.954 -4.195 1.00 0.51 N ATOM 727 CA CYS A 340 -7.658 -1.630 -3.211 1.00 0.48 C ATOM 728 C CYS A 340 -8.769 -0.716 -2.691 1.00 0.48 C ATOM 729 O CYS A 340 -9.919 -1.135 -2.573 1.00 0.57 O ATOM 730 CB CYS A 340 -6.809 -2.143 -2.050 1.00 0.45 C ATOM 731 SG CYS A 340 -5.600 -3.422 -2.525 1.00 0.55 S ATOM 0 H CYS A 340 -5.854 -0.797 -3.885 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.133 -2.475 -3.710 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.277 -1.303 -1.603 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.468 -2.548 -1.282 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.590 -2.864 -3.124 1.00 0.55 H new ATOM 736 N LEU A 341 -8.433 0.541 -2.400 1.00 0.48 N ATOM 737 CA LEU A 341 -9.410 1.489 -1.864 1.00 0.59 C ATOM 738 C LEU A 341 -10.504 1.776 -2.889 1.00 0.69 C ATOM 739 O LEU A 341 -11.662 2.016 -2.543 1.00 0.85 O ATOM 740 CB LEU A 341 -8.724 2.799 -1.467 1.00 0.66 C ATOM 741 CG LEU A 341 -7.653 2.674 -0.382 1.00 0.62 C ATOM 742 CD1 LEU A 341 -7.000 4.024 -0.122 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.254 2.116 0.901 1.00 0.65 C ATOM 0 H LEU A 341 -7.496 0.925 -2.526 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.863 1.040 -0.980 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.268 3.235 -2.356 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.486 3.499 -1.124 1.00 0.66 H new ATOM 0 HG LEU A 341 -6.887 1.981 -0.732 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -6.240 3.918 0.653 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.535 4.386 -1.039 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.756 4.737 0.207 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.477 2.034 1.661 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.039 2.784 1.255 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.676 1.130 0.706 1.00 0.65 H new ATOM 957 N ALA B 1 0.288 -1.299 8.732 1.00 0.29 N ATOM 958 CA ALA B 1 0.903 -1.103 7.409 1.00 0.21 C ATOM 959 C ALA B 1 2.181 -1.920 7.312 1.00 0.20 C ATOM 960 O ALA B 1 2.994 -1.929 8.234 1.00 0.28 O ATOM 961 CB ALA B 1 1.177 0.374 7.161 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.671 -1.684 8.615 1.00 0.29 H new ATOM 0 H2 ALA B 1 0.863 -1.965 9.287 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.237 -0.387 9.230 1.00 0.29 H new ATOM 0 HA ALA B 1 0.212 -1.446 6.639 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.632 0.500 6.178 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.240 0.930 7.201 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.856 0.752 7.926 1.00 0.21 H new ATOM 969 N ARG B 2 2.347 -2.607 6.194 1.00 0.18 N ATOM 970 CA ARG B 2 3.455 -3.537 6.010 1.00 0.19 C ATOM 971 C ARG B 2 4.748 -2.778 5.713 1.00 0.23 C ATOM 972 O ARG B 2 5.114 -2.593 4.563 1.00 0.61 O ATOM 973 CB ARG B 2 3.103 -4.486 4.862 1.00 0.21 C ATOM 974 CG ARG B 2 3.977 -5.720 4.762 1.00 0.24 C ATOM 975 CD ARG B 2 3.549 -6.608 3.604 1.00 0.33 C ATOM 976 NE ARG B 2 2.095 -6.808 3.549 1.00 0.32 N ATOM 977 CZ ARG B 2 1.411 -7.592 4.390 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.023 -8.179 5.412 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.107 -7.778 4.216 1.00 0.69 N ATOM 0 H ARG B 2 1.722 -2.538 5.391 1.00 0.18 H new ATOM 0 HA ARG B 2 3.615 -4.111 6.923 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.066 -4.802 4.976 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.167 -3.936 3.923 1.00 0.21 H new ATOM 0 HG2 ARG B 2 5.017 -5.422 4.629 1.00 0.24 H new ATOM 0 HG3 ARG B 2 3.923 -6.283 5.694 1.00 0.24 H new ATOM 0 HD2 ARG B 2 3.886 -6.164 2.667 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.042 -7.576 3.693 1.00 0.33 H new ATOM 0 HE ARG B 2 1.573 -6.318 2.823 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.022 -8.034 5.560 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.494 -8.775 6.049 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.374 -7.323 3.440 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.413 -8.376 4.858 1.00 0.69 H new ATOM 993 N THR B 3 5.440 -2.338 6.748 1.00 0.29 N ATOM 994 CA THR B 3 6.598 -1.478 6.562 1.00 0.30 C ATOM 995 C THR B 3 7.887 -2.264 6.344 1.00 0.31 C ATOM 996 O THR B 3 8.132 -3.286 6.989 1.00 0.38 O ATOM 997 CB THR B 3 6.780 -0.509 7.743 1.00 0.33 C ATOM 998 OG1 THR B 3 6.748 -1.214 8.994 1.00 0.95 O ATOM 999 CG2 THR B 3 5.695 0.552 7.726 1.00 0.70 C ATOM 0 H THR B 3 5.224 -2.559 7.720 1.00 0.29 H new ATOM 0 HA THR B 3 6.397 -0.905 5.657 1.00 0.30 H new ATOM 0 HB THR B 3 7.753 -0.029 7.638 1.00 0.33 H new ATOM 0 HG1 THR B 3 6.867 -0.579 9.731 1.00 0.95 H new ATOM 0 HG21 THR B 3 5.836 1.231 8.567 1.00 0.70 H new ATOM 0 HG22 THR B 3 5.750 1.114 6.794 1.00 0.70 H new ATOM 0 HG23 THR B 3 4.718 0.075 7.805 1.00 0.70 H new ATOM 1007 N LYS B 4 8.699 -1.773 5.421 1.00 0.28 N ATOM 1008 CA LYS B 4 10.000 -2.357 5.136 1.00 0.30 C ATOM 1009 C LYS B 4 11.064 -1.281 5.228 1.00 0.34 C ATOM 1010 O LYS B 4 10.890 -0.192 4.688 1.00 0.37 O ATOM 1011 CB LYS B 4 10.035 -2.961 3.731 1.00 0.30 C ATOM 1012 CG LYS B 4 9.032 -4.076 3.504 1.00 0.34 C ATOM 1013 CD LYS B 4 8.895 -4.401 2.025 1.00 0.40 C ATOM 1014 CE LYS B 4 10.195 -4.906 1.421 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.575 -6.247 1.928 1.00 0.75 N ATOM 0 H LYS B 4 8.475 -0.959 4.849 1.00 0.28 H new ATOM 0 HA LYS B 4 10.187 -3.146 5.865 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.852 -2.170 3.004 1.00 0.30 H new ATOM 0 HB3 LYS B 4 11.037 -3.345 3.538 1.00 0.30 H new ATOM 0 HG2 LYS B 4 9.346 -4.967 4.047 1.00 0.34 H new ATOM 0 HG3 LYS B 4 8.062 -3.783 3.906 1.00 0.34 H new ATOM 0 HD2 LYS B 4 8.119 -5.154 1.892 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.570 -3.510 1.488 1.00 0.40 H new ATOM 0 HE2 LYS B 4 10.096 -4.946 0.336 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.994 -4.198 1.642 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.310 -6.654 1.316 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 10.941 -6.161 2.898 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.741 -6.868 1.927 1.00 0.75 H new