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 -128:sc= -3.59! USER MOD Set 1.2: A 314 CYS SG : rot 116:sc= 1.26 USER MOD Set 1.3: A 337 CYS SG : rot -27:sc= 1.19 USER MOD Set 1.4: A 340 CYS SG : rot 160:sc= 2.37 USER MOD Set 2.1: A 299 CYS SG : rot -173:sc= -2.85! USER MOD Set 2.2: A 302 CYS SG : rot 180:sc= -0.0439 USER MOD Set 2.3: A 319 HIS : no HD1:sc= -2.34! C(o=-7.7!,f=-13!) USER MOD Set 2.4: A 322 CYS SG : rot 180:sc= -2.42! USER MOD Set 3.1: A 295 ASN : amide:sc= 0.0188 K(o=2.4,f=-9.1!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 150:sc= 2.4 (180deg=0.797) USER MOD Single : A 310 CYS SG : rot 98:sc= -1.88! 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 49:sc= 0.085 USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -112:sc= 1.6 (180deg=0.31) USER MOD Single : B 3 THR OG1 : rot 130:sc= 0.00204 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 5.899 -8.779 0.149 1.00 0.40 N ATOM 87 CA ASN A 295 5.978 -7.338 0.049 1.00 0.28 C ATOM 88 C ASN A 295 7.094 -6.954 -0.896 1.00 0.27 C ATOM 89 O ASN A 295 8.183 -7.529 -0.848 1.00 0.33 O ATOM 90 CB ASN A 295 6.223 -6.734 1.428 1.00 0.26 C ATOM 91 CG ASN A 295 7.120 -7.604 2.292 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.341 -7.478 2.260 1.00 1.07 O ATOM 93 ND2 ASN A 295 6.522 -8.503 3.061 1.00 1.25 N ATOM 0 HA ASN A 295 5.036 -6.952 -0.340 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.677 -5.749 1.315 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.268 -6.589 1.933 1.00 0.26 H new ATOM 0 HD21 ASN A 295 7.079 -9.119 3.653 1.00 1.25 H new ATOM 0 HD22 ASN A 295 5.505 -8.578 3.061 1.00 1.25 H new ATOM 100 N GLU A 296 6.806 -6.009 -1.768 1.00 0.26 N ATOM 101 CA GLU A 296 7.789 -5.528 -2.721 1.00 0.31 C ATOM 102 C GLU A 296 8.857 -4.714 -2.018 1.00 0.23 C ATOM 103 O GLU A 296 8.556 -3.897 -1.150 1.00 0.31 O ATOM 104 CB GLU A 296 7.137 -4.682 -3.815 1.00 0.47 C ATOM 105 CG GLU A 296 6.126 -5.439 -4.650 1.00 0.63 C ATOM 106 CD GLU A 296 5.879 -4.779 -5.987 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.144 -3.775 -6.044 1.00 1.11 O ATOM 108 OE2 GLU A 296 6.443 -5.258 -6.992 1.00 0.98 O ATOM 0 H GLU A 296 5.895 -5.556 -1.837 1.00 0.26 H new ATOM 0 HA GLU A 296 8.248 -6.400 -3.186 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.646 -3.825 -3.354 1.00 0.47 H new ATOM 0 HB3 GLU A 296 7.915 -4.289 -4.470 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.479 -6.458 -4.810 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.186 -5.510 -4.103 1.00 0.63 H new ATOM 115 N ASP A 297 10.103 -4.949 -2.391 1.00 0.22 N ATOM 116 CA ASP A 297 11.219 -4.200 -1.834 1.00 0.20 C ATOM 117 C ASP A 297 11.427 -2.937 -2.646 1.00 0.19 C ATOM 118 O ASP A 297 12.326 -2.139 -2.365 1.00 0.30 O ATOM 119 CB ASP A 297 12.505 -5.028 -1.836 1.00 0.28 C ATOM 120 CG ASP A 297 12.334 -6.405 -1.225 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.017 -6.502 -0.018 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.522 -7.405 -1.955 1.00 0.49 O ATOM 0 H ASP A 297 10.369 -5.654 -3.079 1.00 0.22 H new ATOM 0 HA ASP A 297 10.982 -3.949 -0.800 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.858 -5.135 -2.862 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.277 -4.488 -1.288 1.00 0.28 H new ATOM 127 N GLU A 298 10.575 -2.759 -3.650 1.00 0.21 N ATOM 128 CA GLU A 298 10.614 -1.592 -4.506 1.00 0.25 C ATOM 129 C GLU A 298 9.236 -0.941 -4.501 1.00 0.25 C ATOM 130 O GLU A 298 8.217 -1.627 -4.551 1.00 0.40 O ATOM 131 CB GLU A 298 10.967 -1.966 -5.942 1.00 0.42 C ATOM 132 CG GLU A 298 11.924 -3.143 -6.097 1.00 0.89 C ATOM 133 CD GLU A 298 13.338 -2.839 -5.646 1.00 1.81 C ATOM 134 OE1 GLU A 298 14.002 -1.985 -6.278 1.00 2.25 O ATOM 135 OE2 GLU A 298 13.812 -3.479 -4.684 1.00 2.53 O ATOM 0 H GLU A 298 9.839 -3.424 -3.889 1.00 0.21 H new ATOM 0 HA GLU A 298 11.377 -0.912 -4.128 1.00 0.25 H new ATOM 0 HB2 GLU A 298 10.045 -2.197 -6.476 1.00 0.42 H new ATOM 0 HB3 GLU A 298 11.408 -1.095 -6.428 1.00 0.42 H new ATOM 0 HG2 GLU A 298 11.543 -3.988 -5.524 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.943 -3.450 -7.143 1.00 0.89 H new ATOM 142 N CYS A 299 9.213 0.374 -4.432 1.00 0.18 N ATOM 143 CA CYS A 299 7.966 1.127 -4.437 1.00 0.17 C ATOM 144 C CYS A 299 7.240 0.989 -5.774 1.00 0.18 C ATOM 145 O CYS A 299 7.855 1.046 -6.830 1.00 0.21 O ATOM 146 CB CYS A 299 8.264 2.595 -4.157 1.00 0.17 C ATOM 147 SG CYS A 299 6.831 3.707 -4.317 1.00 0.17 S ATOM 0 H CYS A 299 10.051 0.953 -4.371 1.00 0.18 H new ATOM 0 HA CYS A 299 7.315 0.725 -3.660 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.665 2.684 -3.147 1.00 0.17 H new ATOM 0 HB3 CYS A 299 9.044 2.930 -4.840 1.00 0.17 H new ATOM 0 HG CYS A 299 7.224 4.941 -4.202 1.00 0.17 H new ATOM 152 N ALA A 300 5.922 0.833 -5.716 1.00 0.21 N ATOM 153 CA ALA A 300 5.093 0.711 -6.918 1.00 0.26 C ATOM 154 C ALA A 300 5.087 2.007 -7.729 1.00 0.26 C ATOM 155 O ALA A 300 4.684 2.022 -8.889 1.00 0.31 O ATOM 156 CB ALA A 300 3.675 0.325 -6.537 1.00 0.31 C ATOM 0 H ALA A 300 5.397 0.787 -4.842 1.00 0.21 H new ATOM 0 HA ALA A 300 5.523 -0.071 -7.543 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.067 0.237 -7.438 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.686 -0.630 -6.012 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.252 1.091 -5.887 1.00 0.31 H new ATOM 162 N VAL A 301 5.529 3.092 -7.108 1.00 0.22 N ATOM 163 CA VAL A 301 5.580 4.385 -7.774 1.00 0.23 C ATOM 164 C VAL A 301 6.831 4.519 -8.649 1.00 0.25 C ATOM 165 O VAL A 301 6.728 4.671 -9.862 1.00 0.31 O ATOM 166 CB VAL A 301 5.526 5.547 -6.754 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.700 6.892 -7.445 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.218 5.516 -5.973 1.00 0.22 C ATOM 0 H VAL A 301 5.858 3.102 -6.142 1.00 0.22 H new ATOM 0 HA VAL A 301 4.702 4.444 -8.417 1.00 0.23 H new ATOM 0 HB VAL A 301 6.352 5.416 -6.055 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.658 7.690 -6.704 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.664 6.918 -7.952 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.902 7.032 -8.175 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.200 6.341 -5.261 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.380 5.613 -6.663 1.00 0.22 H new ATOM 0 HG23 VAL A 301 4.137 4.571 -5.435 1.00 0.22 H new ATOM 178 N CYS A 302 8.006 4.451 -8.037 1.00 0.25 N ATOM 179 CA CYS A 302 9.256 4.698 -8.762 1.00 0.31 C ATOM 180 C CYS A 302 10.195 3.489 -8.737 1.00 0.29 C ATOM 181 O CYS A 302 11.332 3.566 -9.202 1.00 0.33 O ATOM 182 CB CYS A 302 9.953 5.918 -8.163 1.00 0.34 C ATOM 183 SG CYS A 302 10.018 5.893 -6.342 1.00 0.29 S ATOM 0 H CYS A 302 8.125 4.229 -7.049 1.00 0.25 H new ATOM 0 HA CYS A 302 9.005 4.882 -9.807 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.969 5.976 -8.555 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.434 6.820 -8.488 1.00 0.34 H new ATOM 0 HG CYS A 302 10.626 6.960 -5.915 1.00 0.29 H new ATOM 188 N ARG A 303 9.698 2.373 -8.206 1.00 0.27 N ATOM 189 CA ARG A 303 10.474 1.134 -8.062 1.00 0.30 C ATOM 190 C ARG A 303 11.784 1.374 -7.302 1.00 0.26 C ATOM 191 O ARG A 303 12.804 0.746 -7.584 1.00 0.29 O ATOM 192 CB ARG A 303 10.750 0.483 -9.427 1.00 0.41 C ATOM 193 CG ARG A 303 9.497 0.247 -10.268 1.00 0.54 C ATOM 194 CD ARG A 303 8.411 -0.495 -9.497 1.00 0.66 C ATOM 195 NE ARG A 303 8.827 -1.826 -9.045 1.00 1.24 N ATOM 196 CZ ARG A 303 8.049 -2.657 -8.343 1.00 1.48 C ATOM 197 NH1 ARG A 303 6.781 -2.348 -8.097 1.00 1.13 N ATOM 198 NH2 ARG A 303 8.523 -3.823 -7.927 1.00 2.38 N ATOM 0 H ARG A 303 8.741 2.299 -7.861 1.00 0.27 H new ATOM 0 HA ARG A 303 9.868 0.444 -7.475 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.437 1.116 -9.988 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.253 -0.471 -9.268 1.00 0.41 H new ATOM 0 HG2 ARG A 303 9.106 1.205 -10.609 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.762 -0.324 -11.158 1.00 0.54 H new ATOM 0 HD2 ARG A 303 8.119 0.100 -8.632 1.00 0.66 H new ATOM 0 HD3 ARG A 303 7.529 -0.593 -10.129 1.00 0.66 H new ATOM 0 HE ARG A 303 9.769 -2.138 -9.281 1.00 1.24 H new ATOM 0 HH11 ARG A 303 6.393 -1.471 -8.444 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.195 -2.988 -7.561 1.00 1.13 H new ATOM 0 HH21 ARG A 303 9.484 -4.089 -8.142 1.00 2.38 H new ATOM 0 HH22 ARG A 303 7.927 -4.454 -7.392 1.00 2.38 H new ATOM 212 N ASP A 304 11.738 2.285 -6.340 1.00 0.24 N ATOM 213 CA ASP A 304 12.886 2.576 -5.485 1.00 0.27 C ATOM 214 C ASP A 304 12.679 1.911 -4.126 1.00 0.24 C ATOM 215 O ASP A 304 11.567 1.481 -3.816 1.00 0.31 O ATOM 216 CB ASP A 304 13.048 4.093 -5.349 1.00 0.34 C ATOM 217 CG ASP A 304 14.202 4.502 -4.455 1.00 0.77 C ATOM 218 OD1 ASP A 304 15.246 3.829 -4.490 1.00 1.21 O ATOM 219 OD2 ASP A 304 14.068 5.495 -3.713 1.00 1.54 O ATOM 0 H ASP A 304 10.910 2.842 -6.129 1.00 0.24 H new ATOM 0 HA ASP A 304 13.800 2.177 -5.926 1.00 0.27 H new ATOM 0 HB2 ASP A 304 13.196 4.524 -6.339 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.125 4.515 -4.952 1.00 0.34 H new ATOM 224 N GLY A 305 13.727 1.825 -3.319 1.00 0.27 N ATOM 225 CA GLY A 305 13.629 1.112 -2.063 1.00 0.31 C ATOM 226 C GLY A 305 13.659 2.065 -0.895 1.00 0.35 C ATOM 227 O GLY A 305 13.507 3.263 -1.086 1.00 0.70 O ATOM 0 H GLY A 305 14.641 2.235 -3.511 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.706 0.533 -2.041 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.452 0.402 -1.979 1.00 0.31 H new ATOM 231 N GLY A 306 13.854 1.555 0.307 1.00 0.33 N ATOM 232 CA GLY A 306 13.965 2.426 1.462 1.00 0.35 C ATOM 233 C GLY A 306 12.726 2.410 2.325 1.00 0.34 C ATOM 234 O GLY A 306 12.282 1.346 2.760 1.00 0.40 O ATOM 0 H GLY A 306 13.938 0.558 0.508 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.824 2.121 2.060 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.156 3.445 1.126 1.00 0.35 H new ATOM 238 N GLU A 307 12.174 3.591 2.578 1.00 0.37 N ATOM 239 CA GLU A 307 10.997 3.727 3.424 1.00 0.42 C ATOM 240 C GLU A 307 9.741 3.297 2.674 1.00 0.33 C ATOM 241 O GLU A 307 9.063 4.109 2.041 1.00 0.39 O ATOM 242 CB GLU A 307 10.853 5.171 3.904 1.00 0.59 C ATOM 243 CG GLU A 307 12.132 5.748 4.488 1.00 0.74 C ATOM 244 CD GLU A 307 12.835 6.700 3.539 1.00 1.17 C ATOM 245 OE1 GLU A 307 13.339 6.246 2.487 1.00 1.91 O ATOM 246 OE2 GLU A 307 12.884 7.911 3.854 1.00 1.51 O ATOM 0 H GLU A 307 12.526 4.473 2.206 1.00 0.37 H new ATOM 0 HA GLU A 307 11.122 3.077 4.290 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.532 5.793 3.068 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.066 5.218 4.657 1.00 0.59 H new ATOM 0 HG2 GLU A 307 11.898 6.273 5.415 1.00 0.74 H new ATOM 0 HG3 GLU A 307 12.809 4.933 4.745 1.00 0.74 H new ATOM 253 N LEU A 308 9.443 2.013 2.759 1.00 0.24 N ATOM 254 CA LEU A 308 8.315 1.438 2.048 1.00 0.16 C ATOM 255 C LEU A 308 7.145 1.166 2.982 1.00 0.15 C ATOM 256 O LEU A 308 7.326 0.849 4.155 1.00 0.21 O ATOM 257 CB LEU A 308 8.728 0.136 1.377 1.00 0.16 C ATOM 258 CG LEU A 308 9.825 0.251 0.325 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.339 -1.127 -0.035 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.307 0.963 -0.915 1.00 0.14 C ATOM 0 H LEU A 308 9.972 1.344 3.318 1.00 0.24 H new ATOM 0 HA LEU A 308 7.998 2.162 1.297 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.062 -0.558 2.148 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.848 -0.305 0.910 1.00 0.16 H new ATOM 0 HG LEU A 308 10.645 0.839 0.738 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.123 -1.038 -0.787 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.744 -1.608 0.855 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.521 -1.728 -0.433 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.105 1.035 -1.654 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.473 0.401 -1.336 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.971 1.964 -0.646 1.00 0.14 H new ATOM 272 N ILE A 309 5.948 1.290 2.443 1.00 0.12 N ATOM 273 CA ILE A 309 4.730 0.937 3.146 1.00 0.12 C ATOM 274 C ILE A 309 3.886 0.040 2.239 1.00 0.11 C ATOM 275 O ILE A 309 3.397 0.467 1.193 1.00 0.15 O ATOM 276 CB ILE A 309 3.946 2.198 3.591 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.604 1.821 4.229 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.743 3.162 2.427 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.847 3.014 4.768 1.00 0.21 C ATOM 0 H ILE A 309 5.792 1.641 1.498 1.00 0.12 H new ATOM 0 HA ILE A 309 4.981 0.395 4.058 1.00 0.12 H new ATOM 0 HB ILE A 309 4.545 2.707 4.346 1.00 0.13 H new ATOM 0 HG12 ILE A 309 1.987 1.311 3.489 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.780 1.114 5.039 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.190 4.036 2.771 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.713 3.475 2.040 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.181 2.665 1.637 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.906 2.680 5.206 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.447 3.511 5.531 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.642 3.712 3.956 1.00 0.21 H new ATOM 291 N CYS A 310 3.768 -1.221 2.624 1.00 0.12 N ATOM 292 CA CYS A 310 3.147 -2.221 1.771 1.00 0.12 C ATOM 293 C CYS A 310 1.711 -2.492 2.190 1.00 0.11 C ATOM 294 O CYS A 310 1.356 -2.402 3.370 1.00 0.12 O ATOM 295 CB CYS A 310 3.967 -3.510 1.804 1.00 0.14 C ATOM 296 SG CYS A 310 3.304 -4.849 0.791 1.00 1.36 S ATOM 0 H CYS A 310 4.095 -1.576 3.523 1.00 0.12 H new ATOM 0 HA CYS A 310 3.125 -1.836 0.752 1.00 0.12 H new ATOM 0 HB2 CYS A 310 4.981 -3.288 1.471 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.038 -3.854 2.836 1.00 0.14 H new ATOM 0 HG CYS A 310 3.932 -4.884 -0.347 1.00 1.36 H new ATOM 302 N CYS A 311 0.889 -2.798 1.196 1.00 0.11 N ATOM 303 CA CYS A 311 -0.516 -3.100 1.406 1.00 0.12 C ATOM 304 C CYS A 311 -0.706 -4.493 2.004 1.00 0.14 C ATOM 305 O CYS A 311 0.131 -5.381 1.821 1.00 0.17 O ATOM 306 CB CYS A 311 -1.273 -2.976 0.076 1.00 0.16 C ATOM 307 SG CYS A 311 -3.038 -3.426 0.153 1.00 0.20 S ATOM 0 H CYS A 311 1.180 -2.843 0.220 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.919 -2.382 2.120 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.190 -1.948 -0.278 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.784 -3.609 -0.664 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.306 -4.293 -0.778 1.00 0.20 H new ATOM 312 N ASP A 312 -1.784 -4.664 2.754 1.00 0.19 N ATOM 313 CA ASP A 312 -2.136 -5.968 3.302 1.00 0.26 C ATOM 314 C ASP A 312 -2.376 -6.986 2.187 1.00 0.27 C ATOM 315 O ASP A 312 -1.594 -7.922 2.010 1.00 0.31 O ATOM 316 CB ASP A 312 -3.358 -5.888 4.218 1.00 0.35 C ATOM 317 CG ASP A 312 -3.826 -7.263 4.654 1.00 0.53 C ATOM 318 OD1 ASP A 312 -3.077 -7.949 5.377 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.943 -7.665 4.260 1.00 0.64 O ATOM 0 H ASP A 312 -2.432 -3.915 2.998 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.289 -6.301 3.902 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.115 -5.291 5.097 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.168 -5.376 3.699 1.00 0.35 H new ATOM 324 N GLY A 313 -3.456 -6.789 1.434 1.00 0.29 N ATOM 325 CA GLY A 313 -3.857 -7.762 0.432 1.00 0.37 C ATOM 326 C GLY A 313 -3.069 -7.674 -0.864 1.00 0.28 C ATOM 327 O GLY A 313 -3.153 -8.572 -1.700 1.00 0.31 O ATOM 0 H GLY A 313 -4.061 -5.971 1.501 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.744 -8.764 0.847 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.916 -7.626 0.212 1.00 0.37 H new ATOM 331 N CYS A 314 -2.315 -6.602 -1.042 1.00 0.25 N ATOM 332 CA CYS A 314 -1.521 -6.430 -2.253 1.00 0.24 C ATOM 333 C CYS A 314 -0.046 -6.262 -1.912 1.00 0.18 C ATOM 334 O CYS A 314 0.313 -5.453 -1.060 1.00 0.17 O ATOM 335 CB CYS A 314 -2.018 -5.231 -3.060 1.00 0.35 C ATOM 336 SG CYS A 314 -3.701 -5.434 -3.731 1.00 1.34 S ATOM 0 H CYS A 314 -2.234 -5.840 -0.369 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.635 -7.327 -2.861 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.995 -4.345 -2.426 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.329 -5.050 -3.885 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.491 -4.551 -3.196 1.00 1.34 H new ATOM 341 N PRO A 315 0.825 -7.024 -2.594 1.00 0.22 N ATOM 342 CA PRO A 315 2.267 -7.068 -2.302 1.00 0.23 C ATOM 343 C PRO A 315 2.989 -5.745 -2.553 1.00 0.19 C ATOM 344 O PRO A 315 4.131 -5.575 -2.127 1.00 0.22 O ATOM 345 CB PRO A 315 2.795 -8.145 -3.257 1.00 0.33 C ATOM 346 CG PRO A 315 1.789 -8.213 -4.351 1.00 0.52 C ATOM 347 CD PRO A 315 0.465 -7.921 -3.706 1.00 0.31 C ATOM 0 HA PRO A 315 2.441 -7.275 -1.246 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.780 -7.883 -3.642 1.00 0.33 H new ATOM 0 HB3 PRO A 315 2.895 -9.106 -2.752 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.012 -7.487 -5.133 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.787 -9.197 -4.820 1.00 0.52 H new ATOM 0 HD2 PRO A 315 -0.226 -7.444 -4.401 1.00 0.31 H new ATOM 0 HD3 PRO A 315 -0.019 -8.830 -3.350 1.00 0.31 H new ATOM 355 N ARG A 316 2.331 -4.814 -3.239 1.00 0.18 N ATOM 356 CA ARG A 316 2.946 -3.527 -3.554 1.00 0.18 C ATOM 357 C ARG A 316 3.336 -2.771 -2.296 1.00 0.14 C ATOM 358 O ARG A 316 2.558 -2.676 -1.341 1.00 0.17 O ATOM 359 CB ARG A 316 2.011 -2.637 -4.367 1.00 0.22 C ATOM 360 CG ARG A 316 1.718 -3.132 -5.765 1.00 0.32 C ATOM 361 CD ARG A 316 0.988 -2.061 -6.564 1.00 0.39 C ATOM 362 NE ARG A 316 0.303 -2.604 -7.736 1.00 0.67 N ATOM 363 CZ ARG A 316 -0.452 -1.873 -8.562 1.00 0.87 C ATOM 364 NH1 ARG A 316 -0.514 -0.551 -8.417 1.00 1.30 N ATOM 365 NH2 ARG A 316 -1.137 -2.459 -9.535 1.00 1.11 N ATOM 0 H ARG A 316 1.378 -4.925 -3.586 1.00 0.18 H new ATOM 0 HA ARG A 316 3.836 -3.756 -4.140 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.069 -2.536 -3.828 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.448 -1.641 -4.434 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.649 -3.398 -6.266 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.112 -4.037 -5.718 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.262 -1.565 -5.921 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.702 -1.302 -6.884 1.00 0.39 H new ATOM 0 HE ARG A 316 0.407 -3.599 -7.935 1.00 0.67 H new ATOM 0 HH11 ARG A 316 0.015 -0.094 -7.674 1.00 1.30 H new ATOM 0 HH12 ARG A 316 -1.091 0.005 -9.048 1.00 1.30 H new ATOM 0 HH21 ARG A 316 -1.089 -3.471 -9.655 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -1.712 -1.898 -10.163 1.00 1.11 H new ATOM 379 N ALA A 317 4.541 -2.238 -2.311 1.00 0.12 N ATOM 380 CA ALA A 317 4.993 -1.329 -1.275 1.00 0.11 C ATOM 381 C ALA A 317 5.225 0.041 -1.897 1.00 0.10 C ATOM 382 O ALA A 317 5.586 0.137 -3.067 1.00 0.14 O ATOM 383 CB ALA A 317 6.258 -1.850 -0.611 1.00 0.14 C ATOM 0 H ALA A 317 5.233 -2.421 -3.038 1.00 0.12 H new ATOM 0 HA ALA A 317 4.232 -1.250 -0.499 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.577 -1.151 0.162 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.059 -2.823 -0.161 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.046 -1.950 -1.357 1.00 0.14 H new ATOM 389 N PHE A 318 4.993 1.096 -1.141 1.00 0.11 N ATOM 390 CA PHE A 318 5.094 2.443 -1.681 1.00 0.10 C ATOM 391 C PHE A 318 5.961 3.319 -0.798 1.00 0.11 C ATOM 392 O PHE A 318 6.244 2.970 0.338 1.00 0.14 O ATOM 393 CB PHE A 318 3.707 3.080 -1.779 1.00 0.12 C ATOM 394 CG PHE A 318 2.690 2.274 -2.539 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.017 1.231 -1.924 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.386 2.575 -3.858 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.066 0.504 -2.605 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.429 1.852 -4.543 1.00 0.21 C ATOM 399 CZ PHE A 318 0.771 0.814 -3.915 1.00 0.21 C ATOM 0 H PHE A 318 4.734 1.050 -0.155 1.00 0.11 H new ATOM 0 HA PHE A 318 5.544 2.367 -2.671 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.331 3.253 -0.771 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.805 4.056 -2.255 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.241 0.985 -0.897 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.903 3.383 -4.355 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.552 -0.308 -2.113 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.196 2.099 -5.568 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.025 0.245 -4.450 1.00 0.21 H new ATOM 409 N HIS A 319 6.386 4.455 -1.329 1.00 0.11 N ATOM 410 CA HIS A 319 7.044 5.466 -0.519 1.00 0.12 C ATOM 411 C HIS A 319 6.005 6.409 0.051 1.00 0.12 C ATOM 412 O HIS A 319 5.004 6.694 -0.613 1.00 0.13 O ATOM 413 CB HIS A 319 8.065 6.264 -1.329 1.00 0.14 C ATOM 414 CG HIS A 319 9.301 5.497 -1.657 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.587 5.128 -2.943 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.286 5.057 -0.839 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.731 4.472 -2.884 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.190 4.408 -1.631 1.00 0.18 N ATOM 0 H HIS A 319 6.287 4.699 -2.314 1.00 0.11 H new ATOM 0 HA HIS A 319 7.576 4.958 0.285 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.599 6.599 -2.256 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.340 7.158 -0.770 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.345 5.193 0.231 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.232 4.042 -3.739 1.00 0.18 H new ATOM 0 HE2 HIS A 319 12.053 3.959 -1.324 1.00 0.18 H new ATOM 426 N LEU A 320 6.246 6.901 1.254 1.00 0.14 N ATOM 427 CA LEU A 320 5.269 7.722 1.960 1.00 0.15 C ATOM 428 C LEU A 320 4.786 8.885 1.095 1.00 0.14 C ATOM 429 O LEU A 320 3.590 9.025 0.836 1.00 0.15 O ATOM 430 CB LEU A 320 5.871 8.252 3.260 1.00 0.18 C ATOM 431 CG LEU A 320 6.284 7.185 4.280 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.800 7.839 5.553 1.00 0.27 C ATOM 433 CD2 LEU A 320 5.111 6.265 4.591 1.00 0.23 C ATOM 0 H LEU A 320 7.114 6.747 1.767 1.00 0.14 H new ATOM 0 HA LEU A 320 4.408 7.094 2.189 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.746 8.854 3.016 1.00 0.18 H new ATOM 0 HB3 LEU A 320 5.147 8.918 3.730 1.00 0.18 H new ATOM 0 HG LEU A 320 7.087 6.587 3.850 1.00 0.22 H new ATOM 0 HD11 LEU A 320 7.089 7.068 6.267 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.665 8.459 5.319 1.00 0.27 H new ATOM 0 HD13 LEU A 320 6.016 8.459 5.987 1.00 0.27 H new ATOM 0 HD21 LEU A 320 5.421 5.513 5.317 1.00 0.23 H new ATOM 0 HD22 LEU A 320 4.289 6.850 5.003 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.782 5.772 3.676 1.00 0.23 H new ATOM 445 N ALA A 321 5.732 9.685 0.619 1.00 0.15 N ATOM 446 CA ALA A 321 5.419 10.887 -0.146 1.00 0.16 C ATOM 447 C ALA A 321 4.957 10.567 -1.569 1.00 0.16 C ATOM 448 O ALA A 321 4.235 11.350 -2.183 1.00 0.20 O ATOM 449 CB ALA A 321 6.635 11.796 -0.186 1.00 0.19 C ATOM 0 H ALA A 321 6.730 9.522 0.750 1.00 0.15 H new ATOM 0 HA ALA A 321 4.592 11.391 0.355 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.400 12.694 -0.758 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.914 12.076 0.830 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.466 11.272 -0.659 1.00 0.19 H new ATOM 455 N CYS A 322 5.382 9.427 -2.095 1.00 0.15 N ATOM 456 CA CYS A 322 5.052 9.053 -3.470 1.00 0.16 C ATOM 457 C CYS A 322 3.583 8.665 -3.601 1.00 0.14 C ATOM 458 O CYS A 322 3.008 8.735 -4.690 1.00 0.18 O ATOM 459 CB CYS A 322 5.947 7.908 -3.950 1.00 0.17 C ATOM 460 SG CYS A 322 7.722 8.318 -4.000 1.00 0.21 S ATOM 0 H CYS A 322 5.954 8.745 -1.596 1.00 0.15 H new ATOM 0 HA CYS A 322 5.230 9.924 -4.100 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.802 7.049 -3.294 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.627 7.605 -4.947 1.00 0.17 H new ATOM 0 HG CYS A 322 8.394 7.286 -4.416 1.00 0.21 H new ATOM 465 N LEU A 323 2.988 8.245 -2.493 1.00 0.13 N ATOM 466 CA LEU A 323 1.576 7.893 -2.467 1.00 0.15 C ATOM 467 C LEU A 323 0.678 9.100 -2.705 1.00 0.19 C ATOM 468 O LEU A 323 1.091 10.245 -2.539 1.00 0.20 O ATOM 469 CB LEU A 323 1.224 7.255 -1.128 1.00 0.15 C ATOM 470 CG LEU A 323 1.578 5.777 -1.003 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.502 5.337 0.448 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.640 4.944 -1.862 1.00 0.20 C ATOM 0 H LEU A 323 3.464 8.140 -1.597 1.00 0.13 H new ATOM 0 HA LEU A 323 1.404 7.185 -3.277 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.735 7.803 -0.336 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.154 7.372 -0.957 1.00 0.15 H new ATOM 0 HG LEU A 323 2.599 5.628 -1.354 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.757 4.280 0.521 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.204 5.922 1.043 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.490 5.493 0.823 1.00 0.19 H new ATOM 0 HD21 LEU A 323 0.900 3.890 -1.767 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.387 5.096 -1.531 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.734 5.248 -2.904 1.00 0.20 H new ATOM 484 N SER A 324 -0.544 8.822 -3.118 1.00 0.24 N ATOM 485 CA SER A 324 -1.568 9.836 -3.257 1.00 0.30 C ATOM 486 C SER A 324 -2.903 9.280 -2.766 1.00 0.33 C ATOM 487 O SER A 324 -3.495 8.421 -3.421 1.00 0.38 O ATOM 488 CB SER A 324 -1.672 10.281 -4.713 1.00 0.39 C ATOM 489 OG SER A 324 -2.646 11.300 -4.886 1.00 0.93 O ATOM 0 H SER A 324 -0.854 7.883 -3.367 1.00 0.24 H new ATOM 0 HA SER A 324 -1.304 10.705 -2.654 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.702 10.645 -5.052 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.927 9.425 -5.337 1.00 0.39 H new ATOM 0 HG SER A 324 -2.683 11.560 -5.830 1.00 0.93 H new ATOM 495 N PRO A 325 -3.395 9.742 -1.604 1.00 0.33 N ATOM 496 CA PRO A 325 -2.726 10.761 -0.781 1.00 0.30 C ATOM 497 C PRO A 325 -1.464 10.231 -0.101 1.00 0.26 C ATOM 498 O PRO A 325 -1.399 9.067 0.292 1.00 0.31 O ATOM 499 CB PRO A 325 -3.781 11.126 0.275 1.00 0.35 C ATOM 500 CG PRO A 325 -5.055 10.514 -0.202 1.00 0.61 C ATOM 501 CD PRO A 325 -4.656 9.308 -0.993 1.00 0.40 C ATOM 0 HA PRO A 325 -2.393 11.606 -1.384 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.504 10.740 1.256 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.879 12.207 0.374 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.694 10.238 0.637 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.620 11.215 -0.816 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.521 8.432 -0.359 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.403 9.047 -1.743 1.00 0.40 H new ATOM 509 N PRO A 326 -0.444 11.090 0.030 1.00 0.22 N ATOM 510 CA PRO A 326 0.833 10.723 0.642 1.00 0.20 C ATOM 511 C PRO A 326 0.718 10.500 2.146 1.00 0.21 C ATOM 512 O PRO A 326 0.103 11.297 2.861 1.00 0.28 O ATOM 513 CB PRO A 326 1.749 11.923 0.356 1.00 0.20 C ATOM 514 CG PRO A 326 1.003 12.800 -0.597 1.00 0.42 C ATOM 515 CD PRO A 326 -0.454 12.487 -0.421 1.00 0.27 C ATOM 0 HA PRO A 326 1.207 9.783 0.237 1.00 0.20 H new ATOM 0 HB2 PRO A 326 1.986 12.460 1.275 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.695 11.596 -0.075 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.201 13.852 -0.391 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.318 12.612 -1.623 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.921 13.144 0.313 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -1.007 12.606 -1.353 1.00 0.27 H new ATOM 523 N LEU A 327 1.305 9.409 2.616 1.00 0.23 N ATOM 524 CA LEU A 327 1.380 9.119 4.039 1.00 0.25 C ATOM 525 C LEU A 327 2.509 9.932 4.661 1.00 0.25 C ATOM 526 O LEU A 327 3.612 9.969 4.128 1.00 0.32 O ATOM 527 CB LEU A 327 1.637 7.619 4.270 1.00 0.29 C ATOM 528 CG LEU A 327 0.412 6.688 4.244 1.00 0.35 C ATOM 529 CD1 LEU A 327 -0.378 6.810 5.535 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.482 6.969 3.044 1.00 0.81 C ATOM 0 H LEU A 327 1.741 8.703 2.023 1.00 0.23 H new ATOM 0 HA LEU A 327 0.432 9.387 4.505 1.00 0.25 H new ATOM 0 HB2 LEU A 327 2.340 7.275 3.511 1.00 0.29 H new ATOM 0 HB3 LEU A 327 2.129 7.504 5.236 1.00 0.29 H new ATOM 0 HG LEU A 327 0.778 5.665 4.151 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -1.240 6.144 5.498 1.00 1.03 H new ATOM 0 HD12 LEU A 327 0.257 6.535 6.377 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -0.718 7.838 5.658 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.336 6.292 3.060 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.835 7.999 3.087 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.084 6.817 2.125 1.00 0.81 H new ATOM 542 N ARG A 328 2.232 10.601 5.765 1.00 0.25 N ATOM 543 CA ARG A 328 3.268 11.342 6.479 1.00 0.29 C ATOM 544 C ARG A 328 3.732 10.518 7.667 1.00 0.28 C ATOM 545 O ARG A 328 4.808 10.731 8.226 1.00 0.34 O ATOM 546 CB ARG A 328 2.744 12.696 6.962 1.00 0.38 C ATOM 547 CG ARG A 328 1.833 12.607 8.176 1.00 0.50 C ATOM 548 CD ARG A 328 1.526 13.979 8.744 1.00 0.93 C ATOM 549 NE ARG A 328 0.895 13.896 10.060 1.00 1.56 N ATOM 550 CZ ARG A 328 0.736 14.934 10.876 1.00 2.11 C ATOM 551 NH1 ARG A 328 1.146 16.142 10.512 1.00 2.14 N ATOM 552 NH2 ARG A 328 0.169 14.759 12.060 1.00 3.15 N ATOM 0 H ARG A 328 1.305 10.650 6.189 1.00 0.25 H new ATOM 0 HA ARG A 328 4.100 11.526 5.800 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.592 13.338 7.202 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.202 13.176 6.147 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.903 12.111 7.898 1.00 0.50 H new ATOM 0 HG3 ARG A 328 2.306 11.993 8.942 1.00 0.50 H new ATOM 0 HD2 ARG A 328 2.448 14.555 8.819 1.00 0.93 H new ATOM 0 HD3 ARG A 328 0.869 14.516 8.060 1.00 0.93 H new ATOM 0 HE ARG A 328 0.556 12.986 10.372 1.00 1.56 H new ATOM 0 HH11 ARG A 328 1.586 16.279 9.602 1.00 2.14 H new ATOM 0 HH12 ARG A 328 1.021 16.934 11.142 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -0.144 13.830 12.343 1.00 3.15 H new ATOM 0 HH22 ARG A 328 0.045 15.553 12.689 1.00 3.15 H new ATOM 566 N GLU A 329 2.887 9.574 8.039 1.00 0.26 N ATOM 567 CA GLU A 329 3.123 8.720 9.186 1.00 0.30 C ATOM 568 C GLU A 329 2.543 7.338 8.920 1.00 0.22 C ATOM 569 O GLU A 329 1.581 7.198 8.162 1.00 0.27 O ATOM 570 CB GLU A 329 2.491 9.341 10.436 1.00 0.47 C ATOM 571 CG GLU A 329 1.006 9.629 10.282 1.00 0.71 C ATOM 572 CD GLU A 329 0.418 10.371 11.462 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.281 9.764 12.541 1.00 1.23 O ATOM 574 OE2 GLU A 329 0.085 11.570 11.313 1.00 1.57 O ATOM 0 H GLU A 329 2.013 9.378 7.550 1.00 0.26 H new ATOM 0 HA GLU A 329 4.195 8.623 9.355 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.637 8.668 11.281 1.00 0.47 H new ATOM 0 HB3 GLU A 329 3.011 10.269 10.674 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.848 10.215 9.377 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.472 8.688 10.150 1.00 0.71 H new ATOM 581 N ILE A 330 3.139 6.326 9.530 1.00 0.21 N ATOM 582 CA ILE A 330 2.732 4.948 9.298 1.00 0.19 C ATOM 583 C ILE A 330 1.411 4.625 9.996 1.00 0.20 C ATOM 584 O ILE A 330 1.241 4.890 11.189 1.00 0.27 O ATOM 585 CB ILE A 330 3.826 3.954 9.752 1.00 0.25 C ATOM 586 CG1 ILE A 330 5.086 4.140 8.903 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.323 2.519 9.662 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.849 3.950 7.419 1.00 0.26 C ATOM 0 H ILE A 330 3.908 6.433 10.191 1.00 0.21 H new ATOM 0 HA ILE A 330 2.587 4.839 8.223 1.00 0.19 H new ATOM 0 HB ILE A 330 4.072 4.158 10.794 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.485 5.140 9.074 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.846 3.432 9.235 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.109 1.837 9.986 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.450 2.398 10.304 1.00 0.26 H new ATOM 0 HG23 ILE A 330 3.049 2.293 8.631 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.785 4.097 6.879 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.479 2.941 7.236 1.00 0.26 H new ATOM 0 HD13 ILE A 330 4.113 4.675 7.072 1.00 0.26 H new ATOM 600 N PRO A 331 0.459 4.055 9.239 1.00 0.19 N ATOM 601 CA PRO A 331 -0.854 3.677 9.740 1.00 0.23 C ATOM 602 C PRO A 331 -0.850 2.329 10.447 1.00 0.24 C ATOM 603 O PRO A 331 -0.267 1.358 9.960 1.00 0.29 O ATOM 604 CB PRO A 331 -1.720 3.589 8.479 1.00 0.29 C ATOM 605 CG PRO A 331 -0.811 3.819 7.313 1.00 0.27 C ATOM 606 CD PRO A 331 0.595 3.734 7.825 1.00 0.19 C ATOM 0 HA PRO A 331 -1.211 4.395 10.478 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.201 2.613 8.408 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.514 4.335 8.503 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.984 3.073 6.537 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -0.999 4.795 6.865 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.017 2.740 7.677 1.00 0.19 H new ATOM 0 HD3 PRO A 331 1.252 4.438 7.314 1.00 0.19 H new ATOM 614 N SER A 332 -1.528 2.265 11.577 1.00 0.34 N ATOM 615 CA SER A 332 -1.623 1.034 12.341 1.00 0.45 C ATOM 616 C SER A 332 -2.875 0.269 11.927 1.00 0.37 C ATOM 617 O SER A 332 -3.999 0.734 12.136 1.00 0.60 O ATOM 618 CB SER A 332 -1.648 1.347 13.841 1.00 0.67 C ATOM 619 OG SER A 332 -1.691 0.162 14.622 1.00 1.66 O ATOM 0 H SER A 332 -2.024 3.055 11.989 1.00 0.34 H new ATOM 0 HA SER A 332 -0.751 0.413 12.137 1.00 0.45 H new ATOM 0 HB2 SER A 332 -0.764 1.927 14.107 1.00 0.67 H new ATOM 0 HB3 SER A 332 -2.516 1.966 14.070 1.00 0.67 H new ATOM 0 HG SER A 332 -1.704 0.397 15.573 1.00 1.66 H new ATOM 625 N GLY A 333 -2.680 -0.886 11.313 1.00 0.41 N ATOM 626 CA GLY A 333 -3.797 -1.656 10.819 1.00 0.34 C ATOM 627 C GLY A 333 -3.487 -2.295 9.488 1.00 0.36 C ATOM 628 O GLY A 333 -2.332 -2.317 9.049 1.00 0.46 O ATOM 0 H GLY A 333 -1.764 -1.304 11.148 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -4.055 -2.429 11.543 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.669 -1.010 10.718 1.00 0.34 H new ATOM 632 N THR A 334 -4.520 -2.796 8.839 1.00 0.33 N ATOM 633 CA THR A 334 -4.383 -3.347 7.506 1.00 0.34 C ATOM 634 C THR A 334 -4.481 -2.237 6.475 1.00 0.29 C ATOM 635 O THR A 334 -5.570 -1.746 6.171 1.00 0.35 O ATOM 636 CB THR A 334 -5.442 -4.422 7.208 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.735 -4.008 7.680 1.00 0.58 O ATOM 638 CG2 THR A 334 -5.058 -5.749 7.840 1.00 0.48 C ATOM 0 H THR A 334 -5.467 -2.833 9.216 1.00 0.33 H new ATOM 0 HA THR A 334 -3.404 -3.823 7.452 1.00 0.34 H new ATOM 0 HB THR A 334 -5.490 -4.553 6.127 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.917 -3.094 7.377 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.822 -6.493 7.616 1.00 0.48 H new ATOM 0 HG22 THR A 334 -4.100 -6.080 7.438 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.976 -5.627 8.920 1.00 0.48 H new ATOM 646 N TRP A 335 -3.337 -1.840 5.950 1.00 0.23 N ATOM 647 CA TRP A 335 -3.278 -0.732 5.015 1.00 0.20 C ATOM 648 C TRP A 335 -3.547 -1.222 3.602 1.00 0.17 C ATOM 649 O TRP A 335 -3.132 -2.320 3.227 1.00 0.18 O ATOM 650 CB TRP A 335 -1.916 -0.036 5.089 1.00 0.21 C ATOM 651 CG TRP A 335 -1.817 1.158 4.189 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.272 2.419 4.446 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.239 1.200 2.882 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.016 3.240 3.376 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.381 2.515 2.404 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.617 0.251 2.070 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -0.925 2.902 1.147 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.163 0.637 0.825 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.319 1.951 0.375 1.00 0.29 C ATOM 0 H TRP A 335 -2.435 -2.269 6.155 1.00 0.23 H new ATOM 0 HA TRP A 335 -4.047 -0.009 5.287 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.729 0.275 6.117 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.135 -0.749 4.824 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.762 2.726 5.358 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.259 4.229 3.315 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.493 -0.767 2.409 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.046 3.916 0.795 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.321 -0.088 0.188 1.00 0.26 H new ATOM 0 HH2 TRP A 335 0.047 2.221 -0.604 1.00 0.29 H new ATOM 670 N ARG A 336 -4.245 -0.409 2.828 1.00 0.18 N ATOM 671 CA ARG A 336 -4.606 -0.757 1.468 1.00 0.19 C ATOM 672 C ARG A 336 -4.150 0.325 0.498 1.00 0.21 C ATOM 673 O ARG A 336 -4.269 1.515 0.786 1.00 0.27 O ATOM 674 CB ARG A 336 -6.119 -0.933 1.366 1.00 0.28 C ATOM 675 CG ARG A 336 -6.644 -2.196 2.021 1.00 0.43 C ATOM 676 CD ARG A 336 -8.157 -2.241 1.955 1.00 0.63 C ATOM 677 NE ARG A 336 -8.701 -3.516 2.415 1.00 1.09 N ATOM 678 CZ ARG A 336 -9.840 -3.629 3.096 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.477 -2.537 3.500 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.327 -4.833 3.389 1.00 1.99 N ATOM 0 H ARG A 336 -4.576 0.509 3.125 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.111 -1.692 1.205 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.605 -0.071 1.823 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.403 -0.938 0.314 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.227 -3.071 1.523 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.319 -2.235 3.061 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.568 -1.435 2.562 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.478 -2.062 0.929 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.180 -4.367 2.203 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.094 -1.616 3.289 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.350 -2.619 4.022 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -9.828 -5.671 3.092 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.199 -4.917 3.911 1.00 1.99 H new ATOM 694 N CYS A 337 -3.610 -0.094 -0.644 1.00 0.24 N ATOM 695 CA CYS A 337 -3.198 0.845 -1.681 1.00 0.32 C ATOM 696 C CYS A 337 -4.415 1.528 -2.303 1.00 0.40 C ATOM 697 O CYS A 337 -5.555 1.130 -2.038 1.00 0.37 O ATOM 698 CB CYS A 337 -2.393 0.121 -2.761 1.00 0.37 C ATOM 699 SG CYS A 337 -3.287 -1.242 -3.572 1.00 0.63 S ATOM 0 H CYS A 337 -3.448 -1.075 -0.873 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.569 1.608 -1.223 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -2.091 0.844 -3.519 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.480 -0.273 -2.315 1.00 0.37 H new ATOM 0 HG CYS A 337 -4.174 -1.727 -2.754 1.00 0.63 H new ATOM 704 N SER A 338 -4.179 2.526 -3.142 1.00 0.53 N ATOM 705 CA SER A 338 -5.262 3.317 -3.717 1.00 0.63 C ATOM 706 C SER A 338 -6.251 2.438 -4.482 1.00 0.62 C ATOM 707 O SER A 338 -7.466 2.604 -4.353 1.00 0.63 O ATOM 708 CB SER A 338 -4.684 4.397 -4.635 1.00 0.81 C ATOM 709 OG SER A 338 -3.679 5.143 -3.964 1.00 1.47 O ATOM 0 H SER A 338 -3.246 2.809 -3.441 1.00 0.53 H new ATOM 0 HA SER A 338 -5.808 3.792 -2.902 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.265 3.935 -5.529 1.00 0.81 H new ATOM 0 HB3 SER A 338 -5.480 5.065 -4.965 1.00 0.81 H new ATOM 0 HG SER A 338 -3.321 5.827 -4.568 1.00 1.47 H new ATOM 715 N SER A 339 -5.722 1.485 -5.247 1.00 0.64 N ATOM 716 CA SER A 339 -6.552 0.578 -6.032 1.00 0.69 C ATOM 717 C SER A 339 -7.523 -0.186 -5.130 1.00 0.59 C ATOM 718 O SER A 339 -8.702 -0.327 -5.450 1.00 0.63 O ATOM 719 CB SER A 339 -5.674 -0.403 -6.819 1.00 0.79 C ATOM 720 OG SER A 339 -6.452 -1.184 -7.711 1.00 1.67 O ATOM 0 H SER A 339 -4.719 1.322 -5.339 1.00 0.64 H new ATOM 0 HA SER A 339 -7.133 1.172 -6.737 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.919 0.149 -7.378 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.144 -1.057 -6.127 1.00 0.79 H new ATOM 0 HG SER A 339 -5.868 -1.800 -8.201 1.00 1.67 H new ATOM 726 N CYS A 340 -7.023 -0.646 -3.990 1.00 0.51 N ATOM 727 CA CYS A 340 -7.833 -1.396 -3.035 1.00 0.48 C ATOM 728 C CYS A 340 -8.952 -0.533 -2.456 1.00 0.48 C ATOM 729 O CYS A 340 -10.087 -0.984 -2.323 1.00 0.57 O ATOM 730 CB CYS A 340 -6.956 -1.934 -1.909 1.00 0.45 C ATOM 731 SG CYS A 340 -5.785 -3.224 -2.430 1.00 0.55 S ATOM 0 H CYS A 340 -6.054 -0.512 -3.702 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.289 -2.231 -3.567 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.397 -1.107 -1.472 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.597 -2.336 -1.124 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.824 -3.315 -1.559 1.00 0.55 H new ATOM 736 N LEU A 341 -8.630 0.711 -2.124 1.00 0.48 N ATOM 737 CA LEU A 341 -9.606 1.622 -1.535 1.00 0.59 C ATOM 738 C LEU A 341 -10.628 2.056 -2.571 1.00 0.69 C ATOM 739 O LEU A 341 -11.717 2.514 -2.235 1.00 0.85 O ATOM 740 CB LEU A 341 -8.903 2.853 -0.951 1.00 0.66 C ATOM 741 CG LEU A 341 -7.835 2.560 0.105 1.00 0.62 C ATOM 742 CD1 LEU A 341 -7.158 3.845 0.542 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.442 1.845 1.303 1.00 0.65 C ATOM 0 H LEU A 341 -7.701 1.113 -2.252 1.00 0.48 H new ATOM 0 HA LEU A 341 -10.123 1.094 -0.734 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.440 3.407 -1.767 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.657 3.505 -0.510 1.00 0.66 H new ATOM 0 HG LEU A 341 -7.086 1.905 -0.339 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -6.401 3.620 1.293 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.686 4.318 -0.319 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.900 4.521 0.966 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.664 1.647 2.041 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.214 2.473 1.749 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.883 0.902 0.979 1.00 0.65 H new ATOM 957 N ALA B 1 0.542 -1.141 9.119 1.00 0.29 N ATOM 958 CA ALA B 1 0.930 -1.201 7.691 1.00 0.21 C ATOM 959 C ALA B 1 2.127 -2.124 7.518 1.00 0.20 C ATOM 960 O ALA B 1 2.930 -2.275 8.438 1.00 0.28 O ATOM 961 CB ALA B 1 1.247 0.195 7.174 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.382 -1.600 9.247 1.00 0.29 H new ATOM 0 H2 ALA B 1 1.256 -1.633 9.694 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.480 -0.148 9.420 1.00 0.29 H new ATOM 0 HA ALA B 1 0.098 -1.600 7.111 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.531 0.138 6.123 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.367 0.830 7.278 1.00 0.21 H new ATOM 0 HB3 ALA B 1 2.070 0.618 7.750 1.00 0.21 H new ATOM 969 N ARG B 2 2.244 -2.746 6.348 1.00 0.18 N ATOM 970 CA ARG B 2 3.357 -3.647 6.074 1.00 0.19 C ATOM 971 C ARG B 2 4.588 -2.827 5.700 1.00 0.23 C ATOM 972 O ARG B 2 5.046 -2.841 4.558 1.00 0.61 O ATOM 973 CB ARG B 2 2.988 -4.619 4.947 1.00 0.21 C ATOM 974 CG ARG B 2 3.936 -5.803 4.809 1.00 0.24 C ATOM 975 CD ARG B 2 3.535 -6.715 3.660 1.00 0.33 C ATOM 976 NE ARG B 2 2.090 -6.938 3.586 1.00 0.32 N ATOM 977 CZ ARG B 2 1.406 -7.732 4.412 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.028 -8.398 5.374 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.096 -7.874 4.261 1.00 0.69 N ATOM 0 H ARG B 2 1.584 -2.643 5.577 1.00 0.18 H new ATOM 0 HA ARG B 2 3.579 -4.234 6.965 1.00 0.19 H new ATOM 0 HB2 ARG B 2 1.979 -4.994 5.121 1.00 0.21 H new ATOM 0 HB3 ARG B 2 2.967 -4.073 4.004 1.00 0.21 H new ATOM 0 HG2 ARG B 2 4.951 -5.439 4.648 1.00 0.24 H new ATOM 0 HG3 ARG B 2 3.945 -6.372 5.739 1.00 0.24 H new ATOM 0 HD2 ARG B 2 3.879 -6.281 2.721 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.040 -7.674 3.771 1.00 0.33 H new ATOM 0 HE ARG B 2 1.571 -6.454 2.854 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.037 -8.306 5.488 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.497 -9.003 6.001 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.388 -7.376 3.514 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.427 -8.481 4.892 1.00 0.69 H new ATOM 993 N THR B 3 5.095 -2.090 6.666 1.00 0.29 N ATOM 994 CA THR B 3 6.186 -1.166 6.436 1.00 0.30 C ATOM 995 C THR B 3 7.519 -1.902 6.295 1.00 0.31 C ATOM 996 O THR B 3 7.776 -2.890 6.987 1.00 0.38 O ATOM 997 CB THR B 3 6.272 -0.162 7.594 1.00 0.33 C ATOM 998 OG1 THR B 3 4.949 0.157 8.043 1.00 0.95 O ATOM 999 CG2 THR B 3 6.972 1.115 7.165 1.00 0.70 C ATOM 0 H THR B 3 4.764 -2.114 7.630 1.00 0.29 H new ATOM 0 HA THR B 3 5.988 -0.637 5.503 1.00 0.30 H new ATOM 0 HB THR B 3 6.848 -0.618 8.399 1.00 0.33 H new ATOM 0 HG1 THR B 3 4.901 0.058 9.017 1.00 0.95 H new ATOM 0 HG21 THR B 3 7.017 1.806 8.007 1.00 0.70 H new ATOM 0 HG22 THR B 3 7.984 0.881 6.833 1.00 0.70 H new ATOM 0 HG23 THR B 3 6.419 1.576 6.347 1.00 0.70 H new ATOM 1007 N LYS B 4 8.352 -1.406 5.396 1.00 0.28 N ATOM 1008 CA LYS B 4 9.666 -1.978 5.141 1.00 0.30 C ATOM 1009 C LYS B 4 10.707 -0.871 5.151 1.00 0.34 C ATOM 1010 O LYS B 4 10.404 0.273 4.823 1.00 0.37 O ATOM 1011 CB LYS B 4 9.703 -2.676 3.775 1.00 0.30 C ATOM 1012 CG LYS B 4 8.709 -3.814 3.613 1.00 0.34 C ATOM 1013 CD LYS B 4 8.579 -4.230 2.153 1.00 0.40 C ATOM 1014 CE LYS B 4 9.917 -4.638 1.547 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.483 -5.862 2.172 1.00 0.75 N ATOM 0 H LYS B 4 8.137 -0.592 4.820 1.00 0.28 H new ATOM 0 HA LYS B 4 9.879 -2.711 5.920 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.514 -1.934 2.999 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.708 -3.064 3.608 1.00 0.30 H new ATOM 0 HG2 LYS B 4 9.030 -4.668 4.210 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.735 -3.507 3.994 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.879 -5.062 2.075 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.159 -3.405 1.578 1.00 0.40 H new ATOM 0 HE2 LYS B 4 9.790 -4.807 0.478 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.626 -3.818 1.658 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.054 -6.377 1.472 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 11.083 -5.594 2.978 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.709 -6.472 2.504 1.00 0.75 H new