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 -121:sc= -1.88! USER MOD Set 1.2: A 314 CYS SG : rot 105:sc= 1.25 USER MOD Set 1.3: A 337 CYS SG : rot -31:sc= 0.59 USER MOD Set 1.4: A 340 CYS SG : rot 156:sc= 2.87 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.0865 USER MOD Set 2.2: A 319 HIS : no HD1:sc= -1.27! C(o=-4!,f=-7.3!) USER MOD Set 2.3: A 322 CYS SG : rot -157:sc= -2.84! USER MOD Set 3.1: A 295 ASN : amide:sc= -2.05! C(o=0.72!,f=-3.1!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 174:sc= 2.77 (180deg=1.54) USER MOD Single : A 299 CYS SG : rot -170:sc= -4.09! USER MOD Single : A 310 CYS SG : rot 97:sc= -0.416 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 180:sc= 0.041 USER MOD Single : A 338 SER OG : rot 180:sc= 0.0171 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -121:sc= 1.4 (180deg=0.359) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0.0311 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.100 -8.950 -0.076 1.00 0.40 N ATOM 87 CA ASN A 295 6.034 -7.506 -0.164 1.00 0.28 C ATOM 88 C ASN A 295 7.110 -7.003 -1.108 1.00 0.27 C ATOM 89 O ASN A 295 8.245 -7.478 -1.074 1.00 0.33 O ATOM 90 CB ASN A 295 6.208 -6.894 1.228 1.00 0.26 C ATOM 91 CG ASN A 295 7.207 -7.653 2.090 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.207 -8.176 1.596 1.00 1.07 O ATOM 93 ND2 ASN A 295 6.941 -7.725 3.383 1.00 1.25 N ATOM 0 HA ASN A 295 5.061 -7.208 -0.554 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.537 -5.860 1.126 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.242 -6.873 1.733 1.00 0.26 H new ATOM 0 HD21 ASN A 295 7.574 -8.226 4.007 1.00 1.25 H new ATOM 0 HD22 ASN A 295 6.103 -7.279 3.757 1.00 1.25 H new ATOM 100 N GLU A 296 6.750 -6.057 -1.959 1.00 0.26 N ATOM 101 CA GLU A 296 7.691 -5.506 -2.924 1.00 0.31 C ATOM 102 C GLU A 296 8.851 -4.837 -2.206 1.00 0.23 C ATOM 103 O GLU A 296 8.704 -4.348 -1.084 1.00 0.31 O ATOM 104 CB GLU A 296 7.015 -4.497 -3.856 1.00 0.47 C ATOM 105 CG GLU A 296 5.929 -5.095 -4.732 1.00 0.63 C ATOM 106 CD GLU A 296 5.446 -4.130 -5.794 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.155 -2.967 -5.461 1.00 1.11 O ATOM 108 OE2 GLU A 296 5.368 -4.531 -6.976 1.00 0.98 O ATOM 0 H GLU A 296 5.814 -5.654 -2.003 1.00 0.26 H new ATOM 0 HA GLU A 296 8.063 -6.333 -3.528 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.583 -3.696 -3.256 1.00 0.47 H new ATOM 0 HB3 GLU A 296 7.773 -4.043 -4.494 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.309 -5.998 -5.211 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.087 -5.395 -4.108 1.00 0.63 H new ATOM 115 N ASP A 297 10.006 -4.835 -2.844 1.00 0.22 N ATOM 116 CA ASP A 297 11.196 -4.220 -2.272 1.00 0.20 C ATOM 117 C ASP A 297 11.499 -2.946 -3.031 1.00 0.19 C ATOM 118 O ASP A 297 12.524 -2.295 -2.817 1.00 0.30 O ATOM 119 CB ASP A 297 12.395 -5.163 -2.350 1.00 0.28 C ATOM 120 CG ASP A 297 12.110 -6.537 -1.767 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.217 -6.701 -0.530 1.00 0.45 O ATOM 122 OD2 ASP A 297 11.788 -7.462 -2.541 1.00 0.49 O ATOM 0 H ASP A 297 10.149 -5.254 -3.763 1.00 0.22 H new ATOM 0 HA ASP A 297 11.009 -4.000 -1.221 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.697 -5.272 -3.392 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.236 -4.717 -1.819 1.00 0.28 H new ATOM 127 N GLU A 298 10.599 -2.622 -3.939 1.00 0.21 N ATOM 128 CA GLU A 298 10.678 -1.415 -4.727 1.00 0.25 C ATOM 129 C GLU A 298 9.286 -0.825 -4.857 1.00 0.25 C ATOM 130 O GLU A 298 8.360 -1.499 -5.299 1.00 0.40 O ATOM 131 CB GLU A 298 11.271 -1.687 -6.118 1.00 0.42 C ATOM 132 CG GLU A 298 11.518 -3.156 -6.450 1.00 0.89 C ATOM 133 CD GLU A 298 10.248 -3.981 -6.547 1.00 1.81 C ATOM 134 OE1 GLU A 298 9.494 -3.804 -7.526 1.00 2.25 O ATOM 135 OE2 GLU A 298 10.013 -4.824 -5.650 1.00 2.53 O ATOM 0 H GLU A 298 9.784 -3.198 -4.150 1.00 0.21 H new ATOM 0 HA GLU A 298 11.340 -0.710 -4.224 1.00 0.25 H new ATOM 0 HB2 GLU A 298 10.599 -1.271 -6.868 1.00 0.42 H new ATOM 0 HB3 GLU A 298 12.215 -1.149 -6.203 1.00 0.42 H new ATOM 0 HG2 GLU A 298 12.056 -3.220 -7.396 1.00 0.89 H new ATOM 0 HG3 GLU A 298 12.164 -3.588 -5.686 1.00 0.89 H new ATOM 142 N CYS A 299 9.155 0.426 -4.454 1.00 0.18 N ATOM 143 CA CYS A 299 7.869 1.111 -4.450 1.00 0.17 C ATOM 144 C CYS A 299 7.195 1.038 -5.816 1.00 0.18 C ATOM 145 O CYS A 299 7.838 1.222 -6.844 1.00 0.21 O ATOM 146 CB CYS A 299 8.079 2.568 -4.050 1.00 0.17 C ATOM 147 SG CYS A 299 6.604 3.622 -4.223 1.00 0.17 S ATOM 0 H CYS A 299 9.932 0.997 -4.121 1.00 0.18 H new ATOM 0 HA CYS A 299 7.215 0.617 -3.731 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.414 2.602 -3.013 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.881 2.986 -4.658 1.00 0.17 H new ATOM 0 HG CYS A 299 6.939 4.868 -4.061 1.00 0.17 H new ATOM 152 N ALA A 300 5.888 0.793 -5.811 1.00 0.21 N ATOM 153 CA ALA A 300 5.107 0.689 -7.043 1.00 0.26 C ATOM 154 C ALA A 300 5.113 2.003 -7.824 1.00 0.26 C ATOM 155 O ALA A 300 4.780 2.038 -9.008 1.00 0.31 O ATOM 156 CB ALA A 300 3.679 0.278 -6.719 1.00 0.31 C ATOM 0 H ALA A 300 5.342 0.661 -4.960 1.00 0.21 H new ATOM 0 HA ALA A 300 5.569 -0.073 -7.671 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.104 0.203 -7.642 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.684 -0.688 -6.215 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.224 1.025 -6.068 1.00 0.31 H new ATOM 162 N VAL A 301 5.489 3.078 -7.147 1.00 0.22 N ATOM 163 CA VAL A 301 5.536 4.398 -7.757 1.00 0.23 C ATOM 164 C VAL A 301 6.822 4.605 -8.564 1.00 0.25 C ATOM 165 O VAL A 301 6.769 4.817 -9.774 1.00 0.31 O ATOM 166 CB VAL A 301 5.401 5.505 -6.686 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.601 6.889 -7.283 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.042 5.413 -6.005 1.00 0.22 C ATOM 0 H VAL A 301 5.768 3.060 -6.166 1.00 0.22 H new ATOM 0 HA VAL A 301 4.692 4.464 -8.443 1.00 0.23 H new ATOM 0 HB VAL A 301 6.184 5.349 -5.944 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.499 7.641 -6.501 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.596 6.955 -7.722 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.851 7.064 -8.055 1.00 0.22 H new ATOM 0 HG21 VAL A 301 3.958 6.197 -5.253 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.254 5.537 -6.748 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.940 4.439 -5.526 1.00 0.22 H new ATOM 178 N CYS A 302 7.974 4.528 -7.903 1.00 0.25 N ATOM 179 CA CYS A 302 9.245 4.846 -8.559 1.00 0.31 C ATOM 180 C CYS A 302 10.221 3.674 -8.540 1.00 0.29 C ATOM 181 O CYS A 302 11.359 3.797 -8.990 1.00 0.33 O ATOM 182 CB CYS A 302 9.876 6.056 -7.881 1.00 0.34 C ATOM 183 SG CYS A 302 10.037 5.878 -6.073 1.00 0.29 S ATOM 0 H CYS A 302 8.057 4.252 -6.925 1.00 0.25 H new ATOM 0 HA CYS A 302 9.030 5.067 -9.604 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.863 6.229 -8.310 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.275 6.939 -8.099 1.00 0.34 H new ATOM 0 HG CYS A 302 10.583 6.949 -5.578 1.00 0.29 H new ATOM 188 N ARG A 303 9.763 2.541 -8.017 1.00 0.27 N ATOM 189 CA ARG A 303 10.561 1.316 -7.938 1.00 0.30 C ATOM 190 C ARG A 303 11.854 1.516 -7.154 1.00 0.26 C ATOM 191 O ARG A 303 12.876 0.898 -7.446 1.00 0.29 O ATOM 192 CB ARG A 303 10.832 0.770 -9.337 1.00 0.41 C ATOM 193 CG ARG A 303 9.559 0.339 -10.044 1.00 0.54 C ATOM 194 CD ARG A 303 8.858 -0.777 -9.281 1.00 0.66 C ATOM 195 NE ARG A 303 7.542 -1.091 -9.828 1.00 1.24 N ATOM 196 CZ ARG A 303 6.631 -1.837 -9.198 1.00 1.48 C ATOM 197 NH1 ARG A 303 6.897 -2.356 -8.002 1.00 1.13 N ATOM 198 NH2 ARG A 303 5.455 -2.068 -9.766 1.00 2.38 N ATOM 0 H ARG A 303 8.823 2.443 -7.633 1.00 0.27 H new ATOM 0 HA ARG A 303 9.980 0.578 -7.385 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.335 1.533 -9.931 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.512 -0.079 -9.268 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.888 1.192 -10.144 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.796 0.001 -11.053 1.00 0.54 H new ATOM 0 HD2 ARG A 303 9.479 -1.672 -9.302 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.753 -0.487 -8.236 1.00 0.66 H new ATOM 0 HE ARG A 303 7.304 -0.718 -10.747 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.801 -2.185 -7.561 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.197 -2.925 -7.526 1.00 1.13 H new ATOM 0 HH21 ARG A 303 5.246 -1.676 -10.684 1.00 2.38 H new ATOM 0 HH22 ARG A 303 4.759 -2.638 -9.285 1.00 2.38 H new ATOM 212 N ASP A 304 11.787 2.369 -6.144 1.00 0.24 N ATOM 213 CA ASP A 304 12.906 2.582 -5.233 1.00 0.27 C ATOM 214 C ASP A 304 12.608 1.897 -3.900 1.00 0.24 C ATOM 215 O ASP A 304 11.464 1.537 -3.630 1.00 0.31 O ATOM 216 CB ASP A 304 13.142 4.081 -5.038 1.00 0.34 C ATOM 217 CG ASP A 304 14.337 4.392 -4.153 1.00 0.77 C ATOM 218 OD1 ASP A 304 15.263 3.555 -4.081 1.00 1.21 O ATOM 219 OD2 ASP A 304 14.349 5.464 -3.517 1.00 1.54 O ATOM 0 H ASP A 304 10.963 2.931 -5.931 1.00 0.24 H new ATOM 0 HA ASP A 304 13.813 2.149 -5.654 1.00 0.27 H new ATOM 0 HB2 ASP A 304 13.289 4.548 -6.012 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.249 4.528 -4.601 1.00 0.34 H new ATOM 224 N GLY A 305 13.629 1.723 -3.078 1.00 0.27 N ATOM 225 CA GLY A 305 13.463 1.032 -1.816 1.00 0.31 C ATOM 226 C GLY A 305 13.603 1.968 -0.637 1.00 0.35 C ATOM 227 O GLY A 305 13.549 3.190 -0.792 1.00 0.70 O ATOM 0 H GLY A 305 14.577 2.050 -3.263 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.482 0.558 -1.788 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.204 0.236 -1.738 1.00 0.31 H new ATOM 231 N GLY A 306 13.784 1.400 0.537 1.00 0.33 N ATOM 232 CA GLY A 306 13.924 2.199 1.733 1.00 0.35 C ATOM 233 C GLY A 306 12.769 1.996 2.684 1.00 0.34 C ATOM 234 O GLY A 306 12.391 0.857 2.981 1.00 0.40 O ATOM 0 H GLY A 306 13.837 0.393 0.687 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.857 1.941 2.235 1.00 0.35 H new ATOM 0 HA3 GLY A 306 13.989 3.252 1.460 1.00 0.35 H new ATOM 238 N GLU A 307 12.208 3.099 3.161 1.00 0.37 N ATOM 239 CA GLU A 307 11.068 3.059 4.065 1.00 0.42 C ATOM 240 C GLU A 307 9.785 2.769 3.289 1.00 0.33 C ATOM 241 O GLU A 307 9.047 3.684 2.913 1.00 0.39 O ATOM 242 CB GLU A 307 10.957 4.382 4.825 1.00 0.59 C ATOM 243 CG GLU A 307 12.270 4.822 5.453 1.00 0.74 C ATOM 244 CD GLU A 307 12.150 6.105 6.248 1.00 1.17 C ATOM 245 OE1 GLU A 307 11.634 7.099 5.696 1.00 1.51 O ATOM 246 OE2 GLU A 307 12.566 6.126 7.424 1.00 1.91 O ATOM 0 H GLU A 307 12.528 4.040 2.934 1.00 0.37 H new ATOM 0 HA GLU A 307 11.216 2.256 4.788 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.610 5.158 4.143 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.203 4.283 5.606 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.636 4.030 6.106 1.00 0.74 H new ATOM 0 HG3 GLU A 307 13.014 4.957 4.668 1.00 0.74 H new ATOM 253 N LEU A 308 9.548 1.489 3.044 1.00 0.24 N ATOM 254 CA LEU A 308 8.401 1.050 2.261 1.00 0.16 C ATOM 255 C LEU A 308 7.182 0.802 3.135 1.00 0.15 C ATOM 256 O LEU A 308 7.298 0.372 4.284 1.00 0.21 O ATOM 257 CB LEU A 308 8.741 -0.233 1.503 1.00 0.16 C ATOM 258 CG LEU A 308 9.757 -0.084 0.368 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.152 -1.452 -0.160 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.186 0.760 -0.760 1.00 0.14 C ATOM 0 H LEU A 308 10.140 0.729 3.379 1.00 0.24 H new ATOM 0 HA LEU A 308 8.164 1.849 1.558 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.124 -0.963 2.216 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.820 -0.644 1.090 1.00 0.16 H new ATOM 0 HG LEU A 308 10.640 0.418 0.763 1.00 0.15 H new ATOM 0 HD11 LEU A 308 10.875 -1.336 -0.967 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.597 -2.038 0.644 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.268 -1.966 -0.537 1.00 0.18 H new ATOM 0 HD21 LEU A 308 9.925 0.852 -1.555 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.288 0.283 -1.153 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.934 1.751 -0.382 1.00 0.14 H new ATOM 272 N ILE A 309 6.020 1.073 2.572 1.00 0.12 N ATOM 273 CA ILE A 309 4.755 0.752 3.203 1.00 0.12 C ATOM 274 C ILE A 309 3.934 -0.131 2.260 1.00 0.11 C ATOM 275 O ILE A 309 3.453 0.322 1.223 1.00 0.15 O ATOM 276 CB ILE A 309 3.964 2.026 3.597 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.571 1.654 4.115 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.867 3.002 2.431 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.708 2.850 4.453 1.00 0.21 C ATOM 0 H ILE A 309 5.927 1.523 1.662 1.00 0.12 H new ATOM 0 HA ILE A 309 4.957 0.211 4.128 1.00 0.12 H new ATOM 0 HB ILE A 309 4.509 2.525 4.399 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.062 1.051 3.363 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.678 1.032 5.003 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.307 3.884 2.741 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.869 3.299 2.121 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.356 2.522 1.596 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.738 2.508 4.813 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.194 3.442 5.228 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.569 3.462 3.562 1.00 0.21 H new ATOM 291 N CYS A 310 3.820 -1.400 2.607 1.00 0.12 N ATOM 292 CA CYS A 310 3.176 -2.378 1.744 1.00 0.12 C ATOM 293 C CYS A 310 1.732 -2.627 2.168 1.00 0.11 C ATOM 294 O CYS A 310 1.391 -2.560 3.354 1.00 0.12 O ATOM 295 CB CYS A 310 3.975 -3.683 1.770 1.00 0.14 C ATOM 296 SG CYS A 310 3.268 -5.024 0.787 1.00 1.36 S ATOM 0 H CYS A 310 4.167 -1.781 3.487 1.00 0.12 H new ATOM 0 HA CYS A 310 3.155 -1.985 0.728 1.00 0.12 H new ATOM 0 HB2 CYS A 310 4.984 -3.482 1.411 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.065 -4.017 2.804 1.00 0.14 H new ATOM 0 HG CYS A 310 3.850 -5.064 -0.375 1.00 1.36 H new ATOM 302 N CYS A 311 0.893 -2.893 1.178 1.00 0.11 N ATOM 303 CA CYS A 311 -0.512 -3.189 1.403 1.00 0.12 C ATOM 304 C CYS A 311 -0.701 -4.599 1.967 1.00 0.14 C ATOM 305 O CYS A 311 0.136 -5.478 1.754 1.00 0.17 O ATOM 306 CB CYS A 311 -1.280 -3.032 0.089 1.00 0.16 C ATOM 307 SG CYS A 311 -3.037 -3.505 0.170 1.00 0.20 S ATOM 0 H CYS A 311 1.168 -2.909 0.196 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.902 -2.487 2.140 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.212 -1.993 -0.233 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.791 -3.635 -0.676 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.271 -4.453 -0.688 1.00 0.20 H new ATOM 312 N ASP A 312 -1.771 -4.798 2.724 1.00 0.19 N ATOM 313 CA ASP A 312 -2.095 -6.125 3.241 1.00 0.26 C ATOM 314 C ASP A 312 -2.331 -7.126 2.110 1.00 0.27 C ATOM 315 O ASP A 312 -1.544 -8.053 1.916 1.00 0.31 O ATOM 316 CB ASP A 312 -3.312 -6.103 4.163 1.00 0.35 C ATOM 317 CG ASP A 312 -3.732 -7.511 4.552 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.916 -8.235 5.164 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.891 -7.886 4.281 1.00 0.64 O ATOM 0 H ASP A 312 -2.427 -4.065 2.994 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.230 -6.443 3.822 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.082 -5.528 5.060 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.140 -5.598 3.665 1.00 0.35 H new ATOM 324 N GLY A 313 -3.415 -6.930 1.372 1.00 0.29 N ATOM 325 CA GLY A 313 -3.825 -7.902 0.376 1.00 0.37 C ATOM 326 C GLY A 313 -3.093 -7.765 -0.946 1.00 0.28 C ATOM 327 O GLY A 313 -3.281 -8.582 -1.848 1.00 0.31 O ATOM 0 H GLY A 313 -4.020 -6.112 1.445 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.661 -8.905 0.770 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.896 -7.800 0.201 1.00 0.37 H new ATOM 331 N CYS A 314 -2.268 -6.742 -1.071 1.00 0.25 N ATOM 332 CA CYS A 314 -1.508 -6.531 -2.295 1.00 0.24 C ATOM 333 C CYS A 314 -0.032 -6.330 -1.986 1.00 0.18 C ATOM 334 O CYS A 314 0.334 -5.497 -1.158 1.00 0.17 O ATOM 335 CB CYS A 314 -2.058 -5.338 -3.077 1.00 0.35 C ATOM 336 SG CYS A 314 -3.755 -5.577 -3.699 1.00 1.34 S ATOM 0 H CYS A 314 -2.105 -6.045 -0.344 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.611 -7.423 -2.913 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -2.038 -4.456 -2.436 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.398 -5.134 -3.920 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.583 -4.881 -2.978 1.00 1.34 H new ATOM 341 N PRO A 315 0.828 -7.105 -2.669 1.00 0.22 N ATOM 342 CA PRO A 315 2.283 -7.113 -2.449 1.00 0.23 C ATOM 343 C PRO A 315 2.942 -5.750 -2.623 1.00 0.19 C ATOM 344 O PRO A 315 4.037 -5.516 -2.108 1.00 0.22 O ATOM 345 CB PRO A 315 2.810 -8.072 -3.524 1.00 0.33 C ATOM 346 CG PRO A 315 1.696 -8.230 -4.500 1.00 0.52 C ATOM 347 CD PRO A 315 0.438 -8.070 -3.704 1.00 0.31 C ATOM 0 HA PRO A 315 2.509 -7.405 -1.424 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.700 -7.669 -4.007 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.090 -9.032 -3.090 1.00 0.33 H new ATOM 0 HG2 PRO A 315 1.758 -7.482 -5.290 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.733 -9.207 -4.983 1.00 0.52 H new ATOM 0 HD2 PRO A 315 -0.383 -7.697 -4.316 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.110 -9.015 -3.272 1.00 0.31 H new ATOM 355 N ARG A 316 2.278 -4.857 -3.345 1.00 0.18 N ATOM 356 CA ARG A 316 2.852 -3.560 -3.666 1.00 0.18 C ATOM 357 C ARG A 316 3.174 -2.751 -2.423 1.00 0.14 C ATOM 358 O ARG A 316 2.328 -2.558 -1.544 1.00 0.17 O ATOM 359 CB ARG A 316 1.934 -2.763 -4.588 1.00 0.22 C ATOM 360 CG ARG A 316 1.895 -3.302 -6.005 1.00 0.32 C ATOM 361 CD ARG A 316 1.262 -2.310 -6.965 1.00 0.39 C ATOM 362 NE ARG A 316 1.258 -2.808 -8.338 1.00 0.67 N ATOM 363 CZ ARG A 316 0.526 -2.287 -9.321 1.00 0.87 C ATOM 364 NH1 ARG A 316 -0.219 -1.212 -9.104 1.00 1.30 N ATOM 365 NH2 ARG A 316 0.546 -2.838 -10.527 1.00 1.11 N ATOM 0 H ARG A 316 1.341 -5.009 -3.719 1.00 0.18 H new ATOM 0 HA ARG A 316 3.789 -3.755 -4.187 1.00 0.18 H new ATOM 0 HB2 ARG A 316 0.925 -2.767 -4.177 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.265 -1.725 -4.610 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.908 -3.532 -6.335 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.334 -4.236 -6.024 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.239 -2.103 -6.651 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.806 -1.366 -6.923 1.00 0.39 H new ATOM 0 HE ARG A 316 1.854 -3.606 -8.558 1.00 0.67 H new ATOM 0 HH11 ARG A 316 -0.234 -0.780 -8.180 1.00 1.30 H new ATOM 0 HH12 ARG A 316 -0.778 -0.817 -9.861 1.00 1.30 H new ATOM 0 HH21 ARG A 316 1.122 -3.661 -10.702 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -0.015 -2.439 -11.280 1.00 1.11 H new ATOM 379 N ALA A 317 4.414 -2.293 -2.362 1.00 0.12 N ATOM 380 CA ALA A 317 4.868 -1.420 -1.297 1.00 0.11 C ATOM 381 C ALA A 317 5.137 -0.046 -1.882 1.00 0.10 C ATOM 382 O ALA A 317 5.495 0.073 -3.054 1.00 0.14 O ATOM 383 CB ALA A 317 6.117 -1.983 -0.624 1.00 0.14 C ATOM 0 H ALA A 317 5.132 -2.517 -3.050 1.00 0.12 H new ATOM 0 HA ALA A 317 4.097 -1.346 -0.530 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.437 -1.309 0.171 1.00 0.14 H new ATOM 0 HB2 ALA A 317 5.892 -2.962 -0.201 1.00 0.14 H new ATOM 0 HB3 ALA A 317 6.915 -2.080 -1.360 1.00 0.14 H new ATOM 389 N PHE A 318 4.938 0.992 -1.096 1.00 0.11 N ATOM 390 CA PHE A 318 5.065 2.344 -1.607 1.00 0.10 C ATOM 391 C PHE A 318 5.929 3.195 -0.696 1.00 0.11 C ATOM 392 O PHE A 318 6.316 2.768 0.387 1.00 0.14 O ATOM 393 CB PHE A 318 3.688 3.001 -1.726 1.00 0.12 C ATOM 394 CG PHE A 318 2.683 2.235 -2.542 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.016 1.150 -2.000 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.389 2.612 -3.843 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.073 0.459 -2.732 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.441 1.926 -4.581 1.00 0.21 C ATOM 399 CZ PHE A 318 0.787 0.846 -4.023 1.00 0.21 C ATOM 0 H PHE A 318 4.690 0.928 -0.109 1.00 0.11 H new ATOM 0 HA PHE A 318 5.534 2.278 -2.589 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.284 3.146 -0.724 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.812 3.990 -2.166 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.237 0.840 -0.989 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.906 3.451 -4.286 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.560 -0.384 -2.294 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.213 2.235 -5.591 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.051 0.304 -4.599 1.00 0.21 H new ATOM 409 N HIS A 319 6.241 4.393 -1.164 1.00 0.11 N ATOM 410 CA HIS A 319 6.866 5.404 -0.333 1.00 0.12 C ATOM 411 C HIS A 319 5.797 6.382 0.133 1.00 0.12 C ATOM 412 O HIS A 319 4.853 6.653 -0.616 1.00 0.13 O ATOM 413 CB HIS A 319 7.957 6.164 -1.096 1.00 0.14 C ATOM 414 CG HIS A 319 9.177 5.348 -1.395 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.567 5.093 -2.687 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.062 4.774 -0.544 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.671 4.376 -2.597 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.010 4.158 -1.320 1.00 0.18 N ATOM 0 H HIS A 319 6.069 4.689 -2.125 1.00 0.11 H new ATOM 0 HA HIS A 319 7.336 4.912 0.519 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.540 6.532 -2.034 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.251 7.037 -0.514 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.027 4.797 0.535 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.230 4.011 -3.446 1.00 0.18 H new ATOM 0 HE2 HIS A 319 11.819 3.634 -0.988 1.00 0.18 H new ATOM 426 N LEU A 320 5.936 6.914 1.336 1.00 0.14 N ATOM 427 CA LEU A 320 4.893 7.753 1.922 1.00 0.15 C ATOM 428 C LEU A 320 4.530 8.928 1.013 1.00 0.14 C ATOM 429 O LEU A 320 3.359 9.124 0.677 1.00 0.15 O ATOM 430 CB LEU A 320 5.323 8.262 3.297 1.00 0.18 C ATOM 431 CG LEU A 320 5.493 7.182 4.366 1.00 0.22 C ATOM 432 CD1 LEU A 320 5.871 7.809 5.699 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.212 6.372 4.503 1.00 0.23 C ATOM 0 H LEU A 320 6.756 6.783 1.928 1.00 0.14 H new ATOM 0 HA LEU A 320 4.003 7.134 2.034 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.267 8.797 3.190 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.585 8.984 3.647 1.00 0.18 H new ATOM 0 HG LEU A 320 6.297 6.513 4.061 1.00 0.22 H new ATOM 0 HD11 LEU A 320 5.988 7.027 6.449 1.00 0.27 H new ATOM 0 HD12 LEU A 320 6.810 8.353 5.592 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.086 8.498 6.013 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.346 5.606 5.267 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.393 7.032 4.790 1.00 0.23 H new ATOM 0 HD23 LEU A 320 3.978 5.897 3.550 1.00 0.23 H new ATOM 445 N ALA A 321 5.539 9.683 0.596 1.00 0.15 N ATOM 446 CA ALA A 321 5.327 10.873 -0.227 1.00 0.16 C ATOM 447 C ALA A 321 4.917 10.514 -1.656 1.00 0.16 C ATOM 448 O ALA A 321 4.304 11.320 -2.356 1.00 0.20 O ATOM 449 CB ALA A 321 6.589 11.719 -0.243 1.00 0.19 C ATOM 0 H ALA A 321 6.517 9.493 0.814 1.00 0.15 H new ATOM 0 HA ALA A 321 4.509 11.442 0.215 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.426 12.604 -0.858 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.836 12.024 0.774 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.412 11.137 -0.657 1.00 0.19 H new ATOM 455 N CYS A 322 5.263 9.309 -2.083 1.00 0.15 N ATOM 456 CA CYS A 322 4.962 8.869 -3.440 1.00 0.16 C ATOM 457 C CYS A 322 3.483 8.524 -3.593 1.00 0.14 C ATOM 458 O CYS A 322 2.933 8.578 -4.694 1.00 0.18 O ATOM 459 CB CYS A 322 5.832 7.670 -3.820 1.00 0.17 C ATOM 460 SG CYS A 322 7.614 8.041 -3.887 1.00 0.21 S ATOM 0 H CYS A 322 5.751 8.619 -1.512 1.00 0.15 H new ATOM 0 HA CYS A 322 5.187 9.693 -4.117 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.665 6.870 -3.099 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.512 7.295 -4.792 1.00 0.17 H new ATOM 0 HG CYS A 322 8.209 7.177 -4.655 1.00 0.21 H new ATOM 465 N LEU A 323 2.844 8.165 -2.486 1.00 0.13 N ATOM 466 CA LEU A 323 1.416 7.877 -2.481 1.00 0.15 C ATOM 467 C LEU A 323 0.590 9.122 -2.766 1.00 0.19 C ATOM 468 O LEU A 323 1.071 10.243 -2.632 1.00 0.20 O ATOM 469 CB LEU A 323 1.010 7.296 -1.131 1.00 0.15 C ATOM 470 CG LEU A 323 1.384 5.834 -0.925 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.109 5.414 0.505 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.612 4.954 -1.894 1.00 0.20 C ATOM 0 H LEU A 323 3.295 8.066 -1.577 1.00 0.13 H new ATOM 0 HA LEU A 323 1.221 7.153 -3.272 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.473 7.889 -0.342 1.00 0.15 H new ATOM 0 HB3 LEU A 323 -0.069 7.400 -1.017 1.00 0.15 H new ATOM 0 HG LEU A 323 2.450 5.716 -1.120 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.382 4.367 0.635 1.00 0.19 H new ATOM 0 HD12 LEU A 323 1.698 6.030 1.185 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.049 5.543 0.725 1.00 0.19 H new ATOM 0 HD21 LEU A 323 0.888 3.911 -1.737 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.458 5.076 -1.723 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.851 5.243 -2.917 1.00 0.20 H new ATOM 484 N SER A 324 -0.645 8.911 -3.186 1.00 0.24 N ATOM 485 CA SER A 324 -1.586 9.995 -3.392 1.00 0.30 C ATOM 486 C SER A 324 -2.969 9.581 -2.887 1.00 0.33 C ATOM 487 O SER A 324 -3.594 8.682 -3.451 1.00 0.38 O ATOM 488 CB SER A 324 -1.643 10.360 -4.878 1.00 0.39 C ATOM 489 OG SER A 324 -2.492 11.472 -5.106 1.00 0.93 O ATOM 0 H SER A 324 -1.022 7.986 -3.393 1.00 0.24 H new ATOM 0 HA SER A 324 -1.257 10.871 -2.832 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.639 10.587 -5.237 1.00 0.39 H new ATOM 0 HB3 SER A 324 -2.000 9.504 -5.451 1.00 0.39 H new ATOM 0 HG SER A 324 -2.506 11.682 -6.063 1.00 0.93 H new ATOM 495 N PRO A 325 -3.467 10.207 -1.806 1.00 0.33 N ATOM 496 CA PRO A 325 -2.759 11.262 -1.073 1.00 0.30 C ATOM 497 C PRO A 325 -1.616 10.705 -0.227 1.00 0.26 C ATOM 498 O PRO A 325 -1.742 9.636 0.380 1.00 0.31 O ATOM 499 CB PRO A 325 -3.847 11.869 -0.171 1.00 0.35 C ATOM 500 CG PRO A 325 -5.134 11.267 -0.626 1.00 0.61 C ATOM 501 CD PRO A 325 -4.776 9.938 -1.211 1.00 0.40 C ATOM 0 HA PRO A 325 -2.296 11.985 -1.745 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.658 11.641 0.878 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.869 12.955 -0.262 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.829 11.154 0.206 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.623 11.901 -1.366 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.726 9.158 -0.451 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.502 9.611 -1.955 1.00 0.40 H new ATOM 509 N PRO A 326 -0.486 11.428 -0.185 1.00 0.22 N ATOM 510 CA PRO A 326 0.720 10.990 0.523 1.00 0.20 C ATOM 511 C PRO A 326 0.540 10.973 2.036 1.00 0.21 C ATOM 512 O PRO A 326 -0.080 11.872 2.613 1.00 0.28 O ATOM 513 CB PRO A 326 1.787 12.027 0.142 1.00 0.20 C ATOM 514 CG PRO A 326 1.194 12.858 -0.949 1.00 0.42 C ATOM 515 CD PRO A 326 -0.298 12.736 -0.827 1.00 0.27 C ATOM 0 HA PRO A 326 0.981 9.969 0.245 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.053 12.644 1.000 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.701 11.538 -0.195 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.506 13.898 -0.855 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.531 12.511 -1.926 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.718 13.542 -0.226 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.785 12.778 -1.801 1.00 0.27 H new ATOM 523 N LEU A 327 1.112 9.961 2.666 1.00 0.23 N ATOM 524 CA LEU A 327 1.053 9.809 4.114 1.00 0.25 C ATOM 525 C LEU A 327 2.243 10.495 4.774 1.00 0.25 C ATOM 526 O LEU A 327 3.359 10.451 4.258 1.00 0.32 O ATOM 527 CB LEU A 327 1.044 8.328 4.475 1.00 0.29 C ATOM 528 CG LEU A 327 -0.251 7.598 4.137 1.00 0.35 C ATOM 529 CD1 LEU A 327 -0.059 6.107 4.289 1.00 1.03 C ATOM 530 CD2 LEU A 327 -1.379 8.076 5.036 1.00 0.81 C ATOM 0 H LEU A 327 1.630 9.222 2.191 1.00 0.23 H new ATOM 0 HA LEU A 327 0.138 10.277 4.477 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.868 7.837 3.957 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.234 8.227 5.544 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.516 7.817 3.103 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -0.989 5.594 4.046 1.00 1.03 H new ATOM 0 HD12 LEU A 327 0.728 5.771 3.614 1.00 1.03 H new ATOM 0 HD13 LEU A 327 0.223 5.879 5.317 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -2.297 7.545 4.782 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -1.123 7.880 6.077 1.00 0.81 H new ATOM 0 HD23 LEU A 327 -1.528 9.146 4.895 1.00 0.81 H new ATOM 542 N ARG A 328 1.997 11.149 5.904 1.00 0.25 N ATOM 543 CA ARG A 328 3.074 11.773 6.667 1.00 0.29 C ATOM 544 C ARG A 328 3.586 10.804 7.725 1.00 0.28 C ATOM 545 O ARG A 328 4.714 10.919 8.206 1.00 0.34 O ATOM 546 CB ARG A 328 2.604 13.066 7.346 1.00 0.38 C ATOM 547 CG ARG A 328 1.688 12.836 8.539 1.00 0.50 C ATOM 548 CD ARG A 328 1.493 14.095 9.371 1.00 0.93 C ATOM 549 NE ARG A 328 0.662 15.098 8.707 1.00 1.56 N ATOM 550 CZ ARG A 328 -0.225 15.861 9.349 1.00 2.11 C ATOM 551 NH1 ARG A 328 -0.442 15.684 10.646 1.00 2.14 N ATOM 552 NH2 ARG A 328 -0.901 16.793 8.692 1.00 3.15 N ATOM 0 H ARG A 328 1.068 11.261 6.311 1.00 0.25 H new ATOM 0 HA ARG A 328 3.875 12.023 5.972 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.477 13.631 7.674 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.083 13.681 6.613 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.719 12.483 8.187 1.00 0.50 H new ATOM 0 HG3 ARG A 328 2.105 12.049 9.168 1.00 0.50 H new ATOM 0 HD2 ARG A 328 1.037 13.827 10.324 1.00 0.93 H new ATOM 0 HD3 ARG A 328 2.467 14.530 9.595 1.00 0.93 H new ATOM 0 HE ARG A 328 0.766 15.221 7.700 1.00 1.56 H new ATOM 0 HH11 ARG A 328 0.070 14.963 11.155 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -1.121 16.269 11.134 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -0.744 16.928 7.693 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -1.578 17.375 9.185 1.00 3.15 H new ATOM 566 N GLU A 329 2.736 9.858 8.083 1.00 0.26 N ATOM 567 CA GLU A 329 3.054 8.881 9.111 1.00 0.30 C ATOM 568 C GLU A 329 2.521 7.507 8.721 1.00 0.22 C ATOM 569 O GLU A 329 1.704 7.385 7.808 1.00 0.27 O ATOM 570 CB GLU A 329 2.461 9.319 10.453 1.00 0.47 C ATOM 571 CG GLU A 329 0.944 9.428 10.446 1.00 0.71 C ATOM 572 CD GLU A 329 0.391 9.927 11.763 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.493 9.197 12.772 1.00 1.23 O ATOM 574 OE2 GLU A 329 -0.141 11.058 11.797 1.00 1.57 O ATOM 0 H GLU A 329 1.809 9.745 7.672 1.00 0.26 H new ATOM 0 HA GLU A 329 4.138 8.816 9.209 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.762 8.608 11.222 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.884 10.285 10.729 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.635 10.103 9.648 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.514 8.452 10.222 1.00 0.71 H new ATOM 581 N ILE A 330 2.999 6.486 9.412 1.00 0.21 N ATOM 582 CA ILE A 330 2.611 5.114 9.130 1.00 0.19 C ATOM 583 C ILE A 330 1.306 4.738 9.828 1.00 0.20 C ATOM 584 O ILE A 330 1.159 4.912 11.037 1.00 0.27 O ATOM 585 CB ILE A 330 3.734 4.132 9.534 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.923 4.305 8.590 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.246 2.689 9.526 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.565 4.089 7.135 1.00 0.26 C ATOM 0 H ILE A 330 3.663 6.583 10.180 1.00 0.21 H new ATOM 0 HA ILE A 330 2.447 5.041 8.055 1.00 0.19 H new ATOM 0 HB ILE A 330 4.044 4.361 10.554 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.333 5.308 8.712 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.708 3.604 8.872 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.062 2.027 9.815 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.423 2.579 10.232 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.903 2.426 8.525 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.453 4.226 6.518 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.183 3.077 7.001 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.801 4.808 6.838 1.00 0.26 H new ATOM 600 N PRO A 331 0.334 4.248 9.043 1.00 0.19 N ATOM 601 CA PRO A 331 -0.952 3.775 9.563 1.00 0.23 C ATOM 602 C PRO A 331 -0.804 2.593 10.514 1.00 0.24 C ATOM 603 O PRO A 331 -0.043 1.653 10.251 1.00 0.29 O ATOM 604 CB PRO A 331 -1.732 3.354 8.319 1.00 0.29 C ATOM 605 CG PRO A 331 -0.734 3.253 7.216 1.00 0.27 C ATOM 606 CD PRO A 331 0.415 4.148 7.580 1.00 0.19 C ATOM 0 HA PRO A 331 -1.447 4.552 10.145 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.234 2.399 8.479 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.505 4.084 8.079 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.397 2.224 7.094 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.175 3.559 6.267 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.368 3.725 7.260 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.325 5.126 7.107 1.00 0.19 H new ATOM 614 N SER A 332 -1.576 2.621 11.588 1.00 0.34 N ATOM 615 CA SER A 332 -1.452 1.638 12.655 1.00 0.45 C ATOM 616 C SER A 332 -2.410 0.467 12.444 1.00 0.37 C ATOM 617 O SER A 332 -3.103 0.037 13.366 1.00 0.60 O ATOM 618 CB SER A 332 -1.721 2.302 14.002 1.00 0.67 C ATOM 619 OG SER A 332 -0.862 3.414 14.196 1.00 1.66 O ATOM 0 H SER A 332 -2.302 3.320 11.746 1.00 0.34 H new ATOM 0 HA SER A 332 -0.435 1.245 12.641 1.00 0.45 H new ATOM 0 HB2 SER A 332 -2.760 2.627 14.051 1.00 0.67 H new ATOM 0 HB3 SER A 332 -1.574 1.579 14.805 1.00 0.67 H new ATOM 0 HG SER A 332 -1.052 3.826 15.064 1.00 1.66 H new ATOM 625 N GLY A 333 -2.431 -0.046 11.224 1.00 0.41 N ATOM 626 CA GLY A 333 -3.284 -1.168 10.892 1.00 0.34 C ATOM 627 C GLY A 333 -3.015 -1.661 9.494 1.00 0.36 C ATOM 628 O GLY A 333 -2.046 -1.229 8.861 1.00 0.46 O ATOM 0 H GLY A 333 -1.865 0.300 10.449 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.119 -1.977 11.604 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.329 -0.873 10.982 1.00 0.34 H new ATOM 632 N THR A 334 -3.859 -2.557 9.014 1.00 0.33 N ATOM 633 CA THR A 334 -3.722 -3.092 7.670 1.00 0.34 C ATOM 634 C THR A 334 -3.975 -2.008 6.632 1.00 0.29 C ATOM 635 O THR A 334 -5.047 -1.405 6.594 1.00 0.35 O ATOM 636 CB THR A 334 -4.690 -4.269 7.440 1.00 0.41 C ATOM 637 OG1 THR A 334 -5.923 -4.030 8.129 1.00 0.58 O ATOM 638 CG2 THR A 334 -4.075 -5.578 7.914 1.00 0.48 C ATOM 0 H THR A 334 -4.650 -2.931 9.538 1.00 0.33 H new ATOM 0 HA THR A 334 -2.700 -3.456 7.562 1.00 0.34 H new ATOM 0 HB THR A 334 -4.885 -4.349 6.371 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.534 -4.781 7.977 1.00 0.58 H new ATOM 0 HG21 THR A 334 -4.777 -6.394 7.741 1.00 0.48 H new ATOM 0 HG22 THR A 334 -3.155 -5.768 7.362 1.00 0.48 H new ATOM 0 HG23 THR A 334 -3.852 -5.511 8.979 1.00 0.48 H new ATOM 646 N TRP A 335 -2.980 -1.757 5.798 1.00 0.23 N ATOM 647 CA TRP A 335 -3.072 -0.692 4.818 1.00 0.20 C ATOM 648 C TRP A 335 -3.524 -1.248 3.471 1.00 0.17 C ATOM 649 O TRP A 335 -3.229 -2.398 3.135 1.00 0.18 O ATOM 650 CB TRP A 335 -1.727 0.032 4.684 1.00 0.21 C ATOM 651 CG TRP A 335 -1.788 1.208 3.761 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.265 2.453 4.049 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.365 1.245 2.396 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.177 3.258 2.939 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.628 2.538 1.912 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.795 0.305 1.538 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.339 2.913 0.602 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.509 0.679 0.242 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.785 1.972 -0.215 1.00 0.29 C ATOM 0 H TRP A 335 -2.102 -2.276 5.781 1.00 0.23 H new ATOM 0 HA TRP A 335 -3.815 0.030 5.157 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.400 0.366 5.669 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -0.977 -0.670 4.320 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.654 2.761 5.008 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.472 4.233 2.888 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.582 -0.696 1.882 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.546 3.912 0.247 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 -0.064 -0.039 -0.432 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.554 2.231 -1.238 1.00 0.29 H new ATOM 670 N ARG A 336 -4.243 -0.430 2.712 1.00 0.18 N ATOM 671 CA ARG A 336 -4.771 -0.835 1.420 1.00 0.19 C ATOM 672 C ARG A 336 -4.315 0.123 0.326 1.00 0.21 C ATOM 673 O ARG A 336 -4.377 1.339 0.490 1.00 0.27 O ATOM 674 CB ARG A 336 -6.298 -0.875 1.468 1.00 0.28 C ATOM 675 CG ARG A 336 -6.853 -2.026 2.283 1.00 0.43 C ATOM 676 CD ARG A 336 -8.366 -1.948 2.392 1.00 0.63 C ATOM 677 NE ARG A 336 -8.931 -3.115 3.063 1.00 1.09 N ATOM 678 CZ ARG A 336 -9.956 -3.063 3.909 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.519 -1.898 4.208 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.424 -4.179 4.442 1.00 1.99 N ATOM 0 H ARG A 336 -4.474 0.528 2.975 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.391 -1.831 1.191 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.664 0.063 1.885 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.683 -0.943 0.450 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.568 -2.971 1.821 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.414 -2.013 3.280 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.643 -1.047 2.939 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.797 -1.861 1.394 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.514 -4.026 2.871 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.166 -1.038 3.788 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.305 -1.863 4.857 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -9.999 -5.075 4.204 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.210 -4.144 5.091 1.00 1.99 H new ATOM 694 N CYS A 337 -3.853 -0.438 -0.785 1.00 0.24 N ATOM 695 CA CYS A 337 -3.392 0.359 -1.917 1.00 0.32 C ATOM 696 C CYS A 337 -4.574 0.850 -2.750 1.00 0.40 C ATOM 697 O CYS A 337 -5.729 0.537 -2.444 1.00 0.37 O ATOM 698 CB CYS A 337 -2.447 -0.465 -2.795 1.00 0.37 C ATOM 699 SG CYS A 337 -3.220 -1.935 -3.542 1.00 0.63 S ATOM 0 H CYS A 337 -3.787 -1.446 -0.927 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.856 1.225 -1.528 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -2.059 0.172 -3.590 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.594 -0.781 -2.195 1.00 0.37 H new ATOM 0 HG CYS A 337 -4.150 -2.385 -2.752 1.00 0.63 H new ATOM 704 N SER A 338 -4.281 1.598 -3.806 1.00 0.53 N ATOM 705 CA SER A 338 -5.308 2.164 -4.674 1.00 0.63 C ATOM 706 C SER A 338 -6.273 1.093 -5.188 1.00 0.62 C ATOM 707 O SER A 338 -7.493 1.260 -5.119 1.00 0.63 O ATOM 708 CB SER A 338 -4.627 2.873 -5.843 1.00 0.81 C ATOM 709 OG SER A 338 -3.541 2.097 -6.331 1.00 1.47 O ATOM 0 H SER A 338 -3.328 1.830 -4.085 1.00 0.53 H new ATOM 0 HA SER A 338 -5.900 2.875 -4.097 1.00 0.63 H new ATOM 0 HB2 SER A 338 -5.348 3.044 -6.642 1.00 0.81 H new ATOM 0 HB3 SER A 338 -4.268 3.851 -5.523 1.00 0.81 H new ATOM 0 HG SER A 338 -3.116 2.564 -7.081 1.00 1.47 H new ATOM 715 N SER A 339 -5.715 -0.018 -5.670 1.00 0.64 N ATOM 716 CA SER A 339 -6.507 -1.107 -6.232 1.00 0.69 C ATOM 717 C SER A 339 -7.538 -1.615 -5.226 1.00 0.59 C ATOM 718 O SER A 339 -8.688 -1.853 -5.579 1.00 0.63 O ATOM 719 CB SER A 339 -5.591 -2.251 -6.677 1.00 0.79 C ATOM 720 OG SER A 339 -6.321 -3.271 -7.340 1.00 1.67 O ATOM 0 H SER A 339 -4.709 -0.186 -5.681 1.00 0.64 H new ATOM 0 HA SER A 339 -7.044 -0.723 -7.100 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.819 -1.863 -7.342 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.083 -2.671 -5.809 1.00 0.79 H new ATOM 0 HG SER A 339 -5.709 -3.986 -7.613 1.00 1.67 H new ATOM 726 N CYS A 340 -7.123 -1.764 -3.974 1.00 0.51 N ATOM 727 CA CYS A 340 -8.007 -2.254 -2.922 1.00 0.48 C ATOM 728 C CYS A 340 -9.191 -1.314 -2.711 1.00 0.48 C ATOM 729 O CYS A 340 -10.331 -1.754 -2.557 1.00 0.57 O ATOM 730 CB CYS A 340 -7.236 -2.418 -1.612 1.00 0.45 C ATOM 731 SG CYS A 340 -5.901 -3.650 -1.685 1.00 0.55 S ATOM 0 H CYS A 340 -6.176 -1.552 -3.661 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.391 -3.224 -3.237 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.812 -1.455 -1.330 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.935 -2.701 -0.825 1.00 0.45 H new ATOM 0 HG CYS A 340 -5.012 -3.381 -0.775 1.00 0.55 H new ATOM 736 N LEU A 341 -8.916 -0.017 -2.721 1.00 0.48 N ATOM 737 CA LEU A 341 -9.943 0.984 -2.462 1.00 0.59 C ATOM 738 C LEU A 341 -10.881 1.118 -3.656 1.00 0.69 C ATOM 739 O LEU A 341 -12.092 1.275 -3.497 1.00 0.85 O ATOM 740 CB LEU A 341 -9.298 2.338 -2.165 1.00 0.66 C ATOM 741 CG LEU A 341 -8.260 2.331 -1.038 1.00 0.62 C ATOM 742 CD1 LEU A 341 -7.688 3.724 -0.835 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.874 1.812 0.255 1.00 0.65 C ATOM 0 H LEU A 341 -7.990 0.368 -2.906 1.00 0.48 H new ATOM 0 HA LEU A 341 -10.520 0.660 -1.596 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.821 2.703 -3.075 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -10.084 3.049 -1.910 1.00 0.66 H new ATOM 0 HG LEU A 341 -7.448 1.662 -1.323 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -6.952 3.702 -0.031 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -7.210 4.059 -1.755 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -8.491 4.413 -0.573 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -8.120 1.815 1.043 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.706 2.454 0.546 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -9.236 0.795 0.103 1.00 0.65 H new ATOM 957 N ALA B 1 0.642 -1.193 9.065 1.00 0.29 N ATOM 958 CA ALA B 1 1.030 -1.237 7.639 1.00 0.21 C ATOM 959 C ALA B 1 2.284 -2.078 7.472 1.00 0.20 C ATOM 960 O ALA B 1 3.140 -2.097 8.357 1.00 0.28 O ATOM 961 CB ALA B 1 1.245 0.176 7.117 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.318 -1.576 9.175 1.00 0.29 H new ATOM 0 H2 ALA B 1 1.309 -1.763 9.624 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.662 -0.209 9.400 1.00 0.29 H new ATOM 0 HA ALA B 1 0.230 -1.697 7.058 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.531 0.136 6.066 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.322 0.747 7.221 1.00 0.21 H new ATOM 0 HB3 ALA B 1 2.037 0.659 7.690 1.00 0.21 H new ATOM 969 N ARG B 2 2.388 -2.781 6.346 1.00 0.18 N ATOM 970 CA ARG B 2 3.509 -3.685 6.113 1.00 0.19 C ATOM 971 C ARG B 2 4.768 -2.888 5.773 1.00 0.23 C ATOM 972 O ARG B 2 5.155 -2.777 4.611 1.00 0.61 O ATOM 973 CB ARG B 2 3.169 -4.667 4.983 1.00 0.21 C ATOM 974 CG ARG B 2 4.116 -5.855 4.895 1.00 0.24 C ATOM 975 CD ARG B 2 3.773 -6.784 3.738 1.00 0.33 C ATOM 976 NE ARG B 2 2.334 -7.008 3.583 1.00 0.32 N ATOM 977 CZ ARG B 2 1.630 -7.909 4.276 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.216 -8.660 5.204 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.336 -8.064 4.031 1.00 0.69 N ATOM 0 H ARG B 2 1.711 -2.741 5.584 1.00 0.18 H new ATOM 0 HA ARG B 2 3.698 -4.256 7.022 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.153 -5.034 5.127 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.183 -4.132 4.033 1.00 0.21 H new ATOM 0 HG2 ARG B 2 5.138 -5.494 4.777 1.00 0.24 H new ATOM 0 HG3 ARG B 2 4.081 -6.415 5.830 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.170 -6.364 2.814 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.269 -7.743 3.891 1.00 0.33 H new ATOM 0 HE ARG B 2 1.835 -6.438 2.900 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.212 -8.552 5.393 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.669 -9.344 5.727 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.119 -7.497 3.316 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.204 -8.750 4.558 1.00 0.69 H new ATOM 993 N THR B 3 5.390 -2.322 6.794 1.00 0.29 N ATOM 994 CA THR B 3 6.562 -1.482 6.613 1.00 0.30 C ATOM 995 C THR B 3 7.826 -2.318 6.456 1.00 0.31 C ATOM 996 O THR B 3 7.999 -3.343 7.122 1.00 0.38 O ATOM 997 CB THR B 3 6.720 -0.496 7.786 1.00 0.33 C ATOM 998 OG1 THR B 3 6.486 -1.172 9.029 1.00 0.95 O ATOM 999 CG2 THR B 3 5.749 0.667 7.646 1.00 0.70 C ATOM 0 H THR B 3 5.099 -2.431 7.766 1.00 0.29 H new ATOM 0 HA THR B 3 6.415 -0.912 5.696 1.00 0.30 H new ATOM 0 HB THR B 3 7.737 -0.105 7.771 1.00 0.33 H new ATOM 0 HG1 THR B 3 6.590 -0.539 9.770 1.00 0.95 H new ATOM 0 HG21 THR B 3 5.877 1.351 8.485 1.00 0.70 H new ATOM 0 HG22 THR B 3 5.946 1.195 6.713 1.00 0.70 H new ATOM 0 HG23 THR B 3 4.727 0.289 7.640 1.00 0.70 H new ATOM 1007 N LYS B 4 8.700 -1.883 5.560 1.00 0.28 N ATOM 1008 CA LYS B 4 9.912 -2.622 5.251 1.00 0.30 C ATOM 1009 C LYS B 4 11.144 -1.733 5.373 1.00 0.34 C ATOM 1010 O LYS B 4 11.082 -0.530 5.106 1.00 0.37 O ATOM 1011 CB LYS B 4 9.840 -3.186 3.829 1.00 0.30 C ATOM 1012 CG LYS B 4 8.658 -4.111 3.582 1.00 0.34 C ATOM 1013 CD LYS B 4 8.693 -4.681 2.175 1.00 0.40 C ATOM 1014 CE LYS B 4 9.969 -5.473 1.933 1.00 0.54 C ATOM 1015 NZ LYS B 4 9.956 -6.143 0.612 1.00 0.75 N ATOM 0 H LYS B 4 8.590 -1.017 5.032 1.00 0.28 H new ATOM 0 HA LYS B 4 9.994 -3.439 5.968 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.791 -2.356 3.124 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.761 -3.729 3.619 1.00 0.30 H new ATOM 0 HG2 LYS B 4 8.671 -4.924 4.307 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.727 -3.564 3.733 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.827 -5.325 2.019 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.622 -3.870 1.450 1.00 0.40 H new ATOM 0 HE2 LYS B 4 10.829 -4.806 1.994 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.089 -6.219 2.718 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 10.880 -6.588 0.439 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 9.213 -6.871 0.599 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.766 -5.441 -0.131 1.00 0.75 H new