USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=17 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 -110:sc= -2.22! USER MOD Set 1.2: A 314 CYS SG : rot 123:sc= 1.45 USER MOD Set 1.3: A 337 CYS SG : rot -35:sc= 1.12 USER MOD Set 1.4: A 340 CYS SG : rot 154:sc= 2.6 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.419 USER MOD Set 2.2: A 319 HIS : +bothHN:sc= -0.432 K(o=-3.3,f=-10!) USER MOD Set 2.3: A 322 CYS SG : rot -158:sc= -3.24! USER MOD Set 3.1: A 295 ASN : amide:sc= -2.48! C(o=-0.62!,f=-7.3!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 159:sc= 1.86 (180deg=1.43) USER MOD Single : A 299 CYS SG : rot -173:sc= -3.43! USER MOD Single : A 310 CYS SG : rot 35:sc= -2.49! 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 41:sc= 0.126 USER MOD Single : A 338 SER OG : rot 180:sc= 0.108 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -126:sc= 1.47 (180deg=0.543) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0.08 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 5.691 -8.929 0.356 1.00 0.40 N ATOM 87 CA ASN A 295 5.962 -7.519 0.181 1.00 0.28 C ATOM 88 C ASN A 295 7.121 -7.325 -0.781 1.00 0.27 C ATOM 89 O ASN A 295 8.154 -7.984 -0.674 1.00 0.33 O ATOM 90 CB ASN A 295 6.283 -6.874 1.524 1.00 0.26 C ATOM 91 CG ASN A 295 7.080 -7.782 2.445 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.310 -7.777 2.434 1.00 1.07 O ATOM 93 ND2 ASN A 295 6.380 -8.564 3.254 1.00 1.25 N ATOM 0 HA ASN A 295 5.075 -7.041 -0.235 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.844 -5.955 1.354 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.352 -6.593 2.017 1.00 0.26 H new ATOM 0 HD21 ASN A 295 6.861 -9.192 3.898 1.00 1.25 H new ATOM 0 HD22 ASN A 295 5.361 -8.538 3.232 1.00 1.25 H new ATOM 100 N GLU A 296 6.943 -6.411 -1.715 1.00 0.26 N ATOM 101 CA GLU A 296 7.966 -6.120 -2.709 1.00 0.31 C ATOM 102 C GLU A 296 9.007 -5.177 -2.124 1.00 0.23 C ATOM 103 O GLU A 296 8.766 -4.541 -1.096 1.00 0.31 O ATOM 104 CB GLU A 296 7.341 -5.532 -3.975 1.00 0.47 C ATOM 105 CG GLU A 296 6.313 -6.456 -4.610 1.00 0.63 C ATOM 106 CD GLU A 296 5.998 -6.101 -6.047 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.204 -5.167 -6.281 1.00 1.11 O ATOM 108 OE2 GLU A 296 6.533 -6.776 -6.957 1.00 0.98 O ATOM 0 H GLU A 296 6.095 -5.852 -1.809 1.00 0.26 H new ATOM 0 HA GLU A 296 8.460 -7.051 -2.986 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.867 -4.581 -3.732 1.00 0.47 H new ATOM 0 HB3 GLU A 296 8.128 -5.320 -4.699 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.681 -7.481 -4.568 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.394 -6.423 -4.025 1.00 0.63 H new ATOM 115 N ASP A 297 10.167 -5.102 -2.757 1.00 0.22 N ATOM 116 CA ASP A 297 11.287 -4.351 -2.198 1.00 0.20 C ATOM 117 C ASP A 297 11.483 -3.030 -2.920 1.00 0.19 C ATOM 118 O ASP A 297 12.535 -2.400 -2.804 1.00 0.30 O ATOM 119 CB ASP A 297 12.580 -5.157 -2.281 1.00 0.28 C ATOM 120 CG ASP A 297 12.506 -6.482 -1.552 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.525 -6.486 -0.301 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.443 -7.535 -2.225 1.00 0.49 O ATOM 0 H ASP A 297 10.360 -5.548 -3.654 1.00 0.22 H new ATOM 0 HA ASP A 297 11.048 -4.154 -1.153 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.820 -5.339 -3.329 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.396 -4.566 -1.865 1.00 0.28 H new ATOM 127 N GLU A 298 10.476 -2.610 -3.662 1.00 0.21 N ATOM 128 CA GLU A 298 10.528 -1.340 -4.354 1.00 0.25 C ATOM 129 C GLU A 298 9.128 -0.759 -4.503 1.00 0.25 C ATOM 130 O GLU A 298 8.132 -1.486 -4.528 1.00 0.40 O ATOM 131 CB GLU A 298 11.231 -1.469 -5.718 1.00 0.42 C ATOM 132 CG GLU A 298 10.948 -2.760 -6.472 1.00 0.89 C ATOM 133 CD GLU A 298 9.497 -2.926 -6.852 1.00 1.81 C ATOM 134 OE1 GLU A 298 8.958 -2.046 -7.550 1.00 2.25 O ATOM 135 OE2 GLU A 298 8.895 -3.951 -6.468 1.00 2.53 O ATOM 0 H GLU A 298 9.611 -3.132 -3.800 1.00 0.21 H new ATOM 0 HA GLU A 298 11.121 -0.651 -3.753 1.00 0.25 H new ATOM 0 HB2 GLU A 298 10.932 -0.628 -6.344 1.00 0.42 H new ATOM 0 HB3 GLU A 298 12.307 -1.385 -5.564 1.00 0.42 H new ATOM 0 HG2 GLU A 298 11.558 -2.786 -7.375 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.254 -3.606 -5.857 1.00 0.89 H new ATOM 142 N CYS A 299 9.075 0.559 -4.538 1.00 0.18 N ATOM 143 CA CYS A 299 7.820 1.281 -4.640 1.00 0.17 C ATOM 144 C CYS A 299 7.228 1.166 -6.037 1.00 0.18 C ATOM 145 O CYS A 299 7.932 1.306 -7.035 1.00 0.21 O ATOM 146 CB CYS A 299 8.050 2.748 -4.297 1.00 0.17 C ATOM 147 SG CYS A 299 6.551 3.781 -4.360 1.00 0.17 S ATOM 0 H CYS A 299 9.899 1.159 -4.497 1.00 0.18 H new ATOM 0 HA CYS A 299 7.113 0.841 -3.937 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.478 2.812 -3.297 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.788 3.158 -4.986 1.00 0.17 H new ATOM 0 HG CYS A 299 6.877 5.029 -4.197 1.00 0.17 H new ATOM 152 N ALA A 300 5.918 0.950 -6.091 1.00 0.21 N ATOM 153 CA ALA A 300 5.191 0.859 -7.354 1.00 0.26 C ATOM 154 C ALA A 300 5.203 2.195 -8.097 1.00 0.26 C ATOM 155 O ALA A 300 4.892 2.267 -9.286 1.00 0.31 O ATOM 156 CB ALA A 300 3.761 0.420 -7.095 1.00 0.31 C ATOM 0 H ALA A 300 5.331 0.833 -5.265 1.00 0.21 H new ATOM 0 HA ALA A 300 5.689 0.120 -7.982 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.224 0.354 -8.041 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.762 -0.556 -6.609 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.269 1.146 -6.448 1.00 0.31 H new ATOM 162 N VAL A 301 5.554 3.250 -7.376 1.00 0.22 N ATOM 163 CA VAL A 301 5.592 4.595 -7.932 1.00 0.23 C ATOM 164 C VAL A 301 6.903 4.864 -8.677 1.00 0.25 C ATOM 165 O VAL A 301 6.908 5.051 -9.892 1.00 0.31 O ATOM 166 CB VAL A 301 5.401 5.658 -6.824 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.587 7.064 -7.364 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.033 5.516 -6.175 1.00 0.22 C ATOM 0 H VAL A 301 5.820 3.198 -6.393 1.00 0.22 H new ATOM 0 HA VAL A 301 4.770 4.666 -8.644 1.00 0.23 H new ATOM 0 HB VAL A 301 6.167 5.487 -6.068 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.446 7.785 -6.559 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.593 7.167 -7.771 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.856 7.251 -8.151 1.00 0.22 H new ATOM 0 HG21 VAL A 301 3.918 6.272 -5.399 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.257 5.649 -6.929 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.942 4.524 -5.732 1.00 0.22 H new ATOM 178 N CYS A 302 8.015 4.878 -7.947 1.00 0.25 N ATOM 179 CA CYS A 302 9.298 5.278 -8.525 1.00 0.31 C ATOM 180 C CYS A 302 10.256 4.098 -8.676 1.00 0.29 C ATOM 181 O CYS A 302 11.382 4.265 -9.148 1.00 0.33 O ATOM 182 CB CYS A 302 9.934 6.360 -7.655 1.00 0.34 C ATOM 183 SG CYS A 302 10.083 5.892 -5.902 1.00 0.29 S ATOM 0 H CYS A 302 8.056 4.619 -6.961 1.00 0.25 H new ATOM 0 HA CYS A 302 9.106 5.668 -9.525 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.925 6.593 -8.046 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.340 7.271 -7.730 1.00 0.34 H new ATOM 0 HG CYS A 302 10.633 6.865 -5.238 1.00 0.29 H new ATOM 188 N ARG A 303 9.803 2.910 -8.272 1.00 0.27 N ATOM 189 CA ARG A 303 10.593 1.678 -8.392 1.00 0.30 C ATOM 190 C ARG A 303 11.871 1.734 -7.547 1.00 0.26 C ATOM 191 O ARG A 303 12.830 1.002 -7.805 1.00 0.29 O ATOM 192 CB ARG A 303 10.931 1.401 -9.864 1.00 0.41 C ATOM 193 CG ARG A 303 9.700 1.178 -10.734 1.00 0.54 C ATOM 194 CD ARG A 303 9.058 -0.173 -10.474 1.00 0.66 C ATOM 195 NE ARG A 303 9.854 -1.272 -11.029 1.00 1.24 N ATOM 196 CZ ARG A 303 9.554 -2.565 -10.884 1.00 1.48 C ATOM 197 NH1 ARG A 303 8.500 -2.930 -10.167 1.00 1.13 N ATOM 198 NH2 ARG A 303 10.317 -3.491 -11.456 1.00 2.38 N ATOM 0 H ARG A 303 8.883 2.772 -7.854 1.00 0.27 H new ATOM 0 HA ARG A 303 9.985 0.859 -8.008 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.502 2.240 -10.262 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.573 0.522 -9.923 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.973 1.968 -10.543 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.981 1.250 -11.785 1.00 0.54 H new ATOM 0 HD2 ARG A 303 8.938 -0.318 -9.400 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.060 -0.191 -10.911 1.00 0.66 H new ATOM 0 HE ARG A 303 10.691 -1.033 -11.560 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.915 -2.222 -9.724 1.00 1.13 H new ATOM 0 HH12 ARG A 303 8.274 -3.919 -10.059 1.00 1.13 H new ATOM 0 HH21 ARG A 303 11.131 -3.214 -12.005 1.00 2.38 H new ATOM 0 HH22 ARG A 303 10.089 -4.479 -11.346 1.00 2.38 H new ATOM 212 N ASP A 304 11.875 2.597 -6.533 1.00 0.24 N ATOM 213 CA ASP A 304 13.009 2.697 -5.617 1.00 0.27 C ATOM 214 C ASP A 304 12.660 1.991 -4.311 1.00 0.24 C ATOM 215 O ASP A 304 11.509 1.612 -4.102 1.00 0.31 O ATOM 216 CB ASP A 304 13.364 4.164 -5.346 1.00 0.34 C ATOM 217 CG ASP A 304 14.829 4.363 -4.971 1.00 0.77 C ATOM 218 OD1 ASP A 304 15.266 3.791 -3.950 1.00 1.54 O ATOM 219 OD2 ASP A 304 15.545 5.097 -5.683 1.00 1.21 O ATOM 0 H ASP A 304 11.107 3.236 -6.325 1.00 0.24 H new ATOM 0 HA ASP A 304 13.877 2.220 -6.073 1.00 0.27 H new ATOM 0 HB2 ASP A 304 13.138 4.757 -6.232 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.734 4.542 -4.541 1.00 0.34 H new ATOM 224 N GLY A 305 13.637 1.838 -3.435 1.00 0.27 N ATOM 225 CA GLY A 305 13.433 1.095 -2.210 1.00 0.31 C ATOM 226 C GLY A 305 13.616 1.960 -0.984 1.00 0.35 C ATOM 227 O GLY A 305 13.683 3.185 -1.088 1.00 0.70 O ATOM 0 H GLY A 305 14.576 2.218 -3.551 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.429 0.670 -2.207 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.133 0.260 -2.172 1.00 0.31 H new ATOM 231 N GLY A 306 13.700 1.331 0.173 1.00 0.33 N ATOM 232 CA GLY A 306 13.871 2.067 1.407 1.00 0.35 C ATOM 233 C GLY A 306 12.703 1.871 2.343 1.00 0.34 C ATOM 234 O GLY A 306 12.166 0.764 2.438 1.00 0.40 O ATOM 0 H GLY A 306 13.653 0.318 0.282 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.789 1.744 1.899 1.00 0.35 H new ATOM 0 HA3 GLY A 306 13.985 3.128 1.185 1.00 0.35 H new ATOM 238 N GLU A 307 12.304 2.940 3.028 1.00 0.37 N ATOM 239 CA GLU A 307 11.191 2.879 3.969 1.00 0.42 C ATOM 240 C GLU A 307 9.875 2.671 3.223 1.00 0.33 C ATOM 241 O GLU A 307 9.181 3.626 2.866 1.00 0.39 O ATOM 242 CB GLU A 307 11.125 4.151 4.829 1.00 0.59 C ATOM 243 CG GLU A 307 12.402 4.450 5.605 1.00 0.74 C ATOM 244 CD GLU A 307 13.393 5.293 4.822 1.00 1.17 C ATOM 245 OE1 GLU A 307 13.290 6.539 4.854 1.00 1.51 O ATOM 246 OE2 GLU A 307 14.278 4.714 4.163 1.00 1.91 O ATOM 0 H GLU A 307 12.737 3.860 2.948 1.00 0.37 H new ATOM 0 HA GLU A 307 11.355 2.031 4.633 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.898 5.000 4.184 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.299 4.057 5.534 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.145 4.967 6.529 1.00 0.74 H new ATOM 0 HG3 GLU A 307 12.877 3.510 5.887 1.00 0.74 H new ATOM 253 N LEU A 308 9.552 1.412 2.986 1.00 0.24 N ATOM 254 CA LEU A 308 8.380 1.043 2.211 1.00 0.16 C ATOM 255 C LEU A 308 7.164 0.833 3.102 1.00 0.15 C ATOM 256 O LEU A 308 7.279 0.394 4.250 1.00 0.21 O ATOM 257 CB LEU A 308 8.660 -0.238 1.426 1.00 0.16 C ATOM 258 CG LEU A 308 9.743 -0.128 0.354 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.169 -1.512 -0.092 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.245 0.675 -0.841 1.00 0.14 C ATOM 0 H LEU A 308 10.094 0.617 3.325 1.00 0.24 H new ATOM 0 HA LEU A 308 8.163 1.862 1.525 1.00 0.16 H new ATOM 0 HB2 LEU A 308 8.948 -1.019 2.130 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.734 -0.562 0.951 1.00 0.16 H new ATOM 0 HG LEU A 308 10.600 0.392 0.782 1.00 0.15 H new ATOM 0 HD11 LEU A 308 10.941 -1.426 -0.856 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.563 -2.064 0.761 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.310 -2.043 -0.502 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.034 0.739 -1.590 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.374 0.183 -1.273 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.971 1.679 -0.516 1.00 0.14 H new ATOM 272 N ILE A 309 6.004 1.156 2.557 1.00 0.12 N ATOM 273 CA ILE A 309 4.736 0.849 3.188 1.00 0.12 C ATOM 274 C ILE A 309 3.927 -0.033 2.240 1.00 0.11 C ATOM 275 O ILE A 309 3.457 0.410 1.191 1.00 0.15 O ATOM 276 CB ILE A 309 3.948 2.128 3.579 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.569 1.765 4.141 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.821 3.081 2.399 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.743 2.967 4.554 1.00 0.21 C ATOM 0 H ILE A 309 5.917 1.639 1.663 1.00 0.12 H new ATOM 0 HA ILE A 309 4.925 0.318 4.121 1.00 0.12 H new ATOM 0 HB ILE A 309 4.510 2.641 4.359 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.019 1.198 3.390 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.699 1.111 5.003 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.264 3.967 2.705 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.814 3.376 2.061 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.293 2.584 1.585 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.781 2.632 4.942 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.272 3.523 5.328 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.581 3.612 3.690 1.00 0.21 H new ATOM 291 N CYS A 310 3.824 -1.298 2.594 1.00 0.12 N ATOM 292 CA CYS A 310 3.216 -2.290 1.732 1.00 0.12 C ATOM 293 C CYS A 310 1.771 -2.547 2.140 1.00 0.11 C ATOM 294 O CYS A 310 1.410 -2.443 3.318 1.00 0.12 O ATOM 295 CB CYS A 310 4.035 -3.583 1.786 1.00 0.14 C ATOM 296 SG CYS A 310 3.377 -4.931 0.781 1.00 1.36 S ATOM 0 H CYS A 310 4.158 -1.666 3.485 1.00 0.12 H new ATOM 0 HA CYS A 310 3.209 -1.916 0.708 1.00 0.12 H new ATOM 0 HB2 CYS A 310 5.052 -3.367 1.460 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.096 -3.916 2.822 1.00 0.14 H new ATOM 0 HG CYS A 310 2.852 -4.446 -0.305 1.00 1.36 H new ATOM 302 N CYS A 311 0.950 -2.860 1.149 1.00 0.11 N ATOM 303 CA CYS A 311 -0.464 -3.116 1.362 1.00 0.12 C ATOM 304 C CYS A 311 -0.682 -4.466 2.038 1.00 0.14 C ATOM 305 O CYS A 311 0.130 -5.382 1.895 1.00 0.17 O ATOM 306 CB CYS A 311 -1.210 -3.060 0.025 1.00 0.16 C ATOM 307 SG CYS A 311 -2.995 -3.413 0.135 1.00 0.20 S ATOM 0 H CYS A 311 1.246 -2.943 0.176 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.858 -2.344 2.023 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.075 -2.070 -0.410 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.754 -3.774 -0.661 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.245 -4.562 -0.420 1.00 0.20 H new ATOM 312 N ASP A 312 -1.747 -4.569 2.814 1.00 0.19 N ATOM 313 CA ASP A 312 -2.084 -5.824 3.468 1.00 0.26 C ATOM 314 C ASP A 312 -2.311 -6.935 2.445 1.00 0.27 C ATOM 315 O ASP A 312 -1.528 -7.879 2.363 1.00 0.31 O ATOM 316 CB ASP A 312 -3.308 -5.685 4.368 1.00 0.35 C ATOM 317 CG ASP A 312 -3.595 -6.973 5.115 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.827 -7.310 6.043 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.576 -7.659 4.768 1.00 0.64 O ATOM 0 H ASP A 312 -2.392 -3.803 3.007 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.233 -6.092 4.094 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.147 -4.877 5.082 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.175 -5.411 3.766 1.00 0.35 H new ATOM 324 N GLY A 313 -3.376 -6.811 1.664 1.00 0.29 N ATOM 325 CA GLY A 313 -3.744 -7.868 0.736 1.00 0.37 C ATOM 326 C GLY A 313 -3.048 -7.771 -0.613 1.00 0.28 C ATOM 327 O GLY A 313 -3.357 -8.536 -1.526 1.00 0.31 O ATOM 0 H GLY A 313 -3.993 -5.999 1.655 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.509 -8.832 1.187 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.823 -7.843 0.580 1.00 0.37 H new ATOM 331 N CYS A 314 -2.110 -6.843 -0.743 1.00 0.25 N ATOM 332 CA CYS A 314 -1.365 -6.678 -1.987 1.00 0.24 C ATOM 333 C CYS A 314 0.120 -6.492 -1.695 1.00 0.18 C ATOM 334 O CYS A 314 0.499 -5.634 -0.903 1.00 0.17 O ATOM 335 CB CYS A 314 -1.897 -5.488 -2.788 1.00 0.35 C ATOM 336 SG CYS A 314 -3.613 -5.686 -3.369 1.00 1.34 S ATOM 0 H CYS A 314 -1.846 -6.192 -0.003 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.498 -7.580 -2.584 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.835 -4.592 -2.170 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.250 -5.326 -3.650 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.336 -4.698 -2.931 1.00 1.34 H new ATOM 341 N PRO A 315 0.977 -7.286 -2.353 1.00 0.22 N ATOM 342 CA PRO A 315 2.420 -7.312 -2.076 1.00 0.23 C ATOM 343 C PRO A 315 3.149 -6.021 -2.459 1.00 0.19 C ATOM 344 O PRO A 315 4.305 -5.832 -2.085 1.00 0.22 O ATOM 345 CB PRO A 315 2.927 -8.477 -2.929 1.00 0.33 C ATOM 346 CG PRO A 315 1.932 -8.609 -4.025 1.00 0.52 C ATOM 347 CD PRO A 315 0.608 -8.230 -3.423 1.00 0.31 C ATOM 0 HA PRO A 315 2.607 -7.419 -1.008 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.923 -8.275 -3.322 1.00 0.33 H new ATOM 0 HB3 PRO A 315 2.995 -9.394 -2.344 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.183 -7.956 -4.861 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.909 -9.628 -4.411 1.00 0.52 H new ATOM 0 HD2 PRO A 315 -0.050 -7.767 -4.158 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.082 -9.099 -3.028 1.00 0.31 H new ATOM 355 N ARG A 316 2.485 -5.139 -3.201 1.00 0.18 N ATOM 356 CA ARG A 316 3.102 -3.878 -3.601 1.00 0.18 C ATOM 357 C ARG A 316 3.443 -3.020 -2.395 1.00 0.14 C ATOM 358 O ARG A 316 2.643 -2.883 -1.465 1.00 0.17 O ATOM 359 CB ARG A 316 2.201 -3.075 -4.541 1.00 0.22 C ATOM 360 CG ARG A 316 2.197 -3.581 -5.967 1.00 0.32 C ATOM 361 CD ARG A 316 1.567 -2.571 -6.914 1.00 0.39 C ATOM 362 NE ARG A 316 1.462 -3.096 -8.271 1.00 0.67 N ATOM 363 CZ ARG A 316 1.418 -2.342 -9.369 1.00 0.87 C ATOM 364 NH1 ARG A 316 1.476 -1.019 -9.278 1.00 1.30 N ATOM 365 NH2 ARG A 316 1.322 -2.918 -10.556 1.00 1.11 N ATOM 0 H ARG A 316 1.530 -5.272 -3.534 1.00 0.18 H new ATOM 0 HA ARG A 316 4.018 -4.141 -4.129 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.181 -3.095 -4.156 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.524 -2.034 -4.536 1.00 0.22 H new ATOM 0 HG2 ARG A 316 3.219 -3.790 -6.283 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.649 -4.522 -6.019 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.576 -2.301 -6.551 1.00 0.39 H new ATOM 0 HD3 ARG A 316 2.163 -1.659 -6.922 1.00 0.39 H new ATOM 0 HE ARG A 316 1.419 -4.108 -8.387 1.00 0.67 H new ATOM 0 HH11 ARG A 316 1.555 -0.574 -8.364 1.00 1.30 H new ATOM 0 HH12 ARG A 316 1.442 -0.448 -10.122 1.00 1.30 H new ATOM 0 HH21 ARG A 316 1.282 -3.935 -10.628 1.00 1.11 H new ATOM 0 HH22 ARG A 316 1.288 -2.345 -11.399 1.00 1.11 H new ATOM 379 N ALA A 317 4.635 -2.451 -2.423 1.00 0.12 N ATOM 380 CA ALA A 317 5.072 -1.528 -1.397 1.00 0.11 C ATOM 381 C ALA A 317 5.255 -0.148 -2.012 1.00 0.10 C ATOM 382 O ALA A 317 5.547 -0.026 -3.203 1.00 0.14 O ATOM 383 CB ALA A 317 6.362 -2.017 -0.754 1.00 0.14 C ATOM 0 H ALA A 317 5.324 -2.617 -3.157 1.00 0.12 H new ATOM 0 HA ALA A 317 4.316 -1.469 -0.614 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.676 -1.311 0.015 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.195 -2.995 -0.302 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.140 -2.096 -1.513 1.00 0.14 H new ATOM 389 N PHE A 318 5.051 0.888 -1.221 1.00 0.11 N ATOM 390 CA PHE A 318 5.124 2.248 -1.727 1.00 0.10 C ATOM 391 C PHE A 318 5.955 3.123 -0.809 1.00 0.11 C ATOM 392 O PHE A 318 6.301 2.720 0.298 1.00 0.14 O ATOM 393 CB PHE A 318 3.721 2.849 -1.842 1.00 0.12 C ATOM 394 CG PHE A 318 2.751 2.041 -2.663 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.094 0.953 -2.109 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.478 2.382 -3.979 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.189 0.219 -2.849 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.566 1.655 -4.720 1.00 0.21 C ATOM 399 CZ PHE A 318 0.923 0.573 -4.155 1.00 0.21 C ATOM 0 H PHE A 318 4.834 0.816 -0.227 1.00 0.11 H new ATOM 0 HA PHE A 318 5.593 2.210 -2.710 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.311 2.973 -0.840 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.803 3.845 -2.278 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.293 0.676 -1.084 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.983 3.224 -4.429 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.690 -0.631 -2.406 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.356 1.934 -5.742 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.212 0.004 -4.735 1.00 0.21 H new ATOM 409 N HIS A 319 6.282 4.314 -1.281 1.00 0.11 N ATOM 410 CA HIS A 319 6.902 5.312 -0.435 1.00 0.12 C ATOM 411 C HIS A 319 5.838 6.266 0.076 1.00 0.12 C ATOM 412 O HIS A 319 4.886 6.568 -0.651 1.00 0.13 O ATOM 413 CB HIS A 319 7.976 6.101 -1.189 1.00 0.14 C ATOM 414 CG HIS A 319 9.212 5.313 -1.499 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.594 5.064 -2.794 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.126 4.772 -0.657 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.723 4.382 -2.714 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.085 4.182 -1.441 1.00 0.18 N ATOM 0 H HIS A 319 6.128 4.610 -2.245 1.00 0.11 H new ATOM 0 HA HIS A 319 7.384 4.800 0.398 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.551 6.471 -2.122 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.253 6.973 -0.597 1.00 0.14 H new ATOM 0 HD1 HIS A 319 9.106 5.347 -3.644 1.00 0.16 H new ATOM 0 HD2 HIS A 319 10.104 4.800 0.422 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.283 4.030 -3.568 1.00 0.18 H new ATOM 0 HE2 HIS A 319 11.915 3.686 -1.116 1.00 0.18 H new ATOM 426 N LEU A 320 5.997 6.745 1.300 1.00 0.14 N ATOM 427 CA LEU A 320 4.981 7.580 1.938 1.00 0.15 C ATOM 428 C LEU A 320 4.584 8.769 1.064 1.00 0.14 C ATOM 429 O LEU A 320 3.402 8.970 0.772 1.00 0.15 O ATOM 430 CB LEU A 320 5.483 8.071 3.293 1.00 0.18 C ATOM 431 CG LEU A 320 5.680 6.981 4.351 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.195 7.583 5.647 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.375 6.237 4.595 1.00 0.23 C ATOM 0 H LEU A 320 6.821 6.571 1.876 1.00 0.14 H new ATOM 0 HA LEU A 320 4.092 6.965 2.078 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.432 8.587 3.145 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.777 8.806 3.679 1.00 0.18 H new ATOM 0 HG LEU A 320 6.421 6.272 3.981 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.329 6.794 6.387 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.150 8.076 5.465 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.476 8.312 6.020 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.531 5.466 5.349 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.617 6.938 4.944 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.041 5.774 3.666 1.00 0.23 H new ATOM 445 N ALA A 321 5.583 9.515 0.610 1.00 0.15 N ATOM 446 CA ALA A 321 5.354 10.745 -0.141 1.00 0.16 C ATOM 447 C ALA A 321 4.978 10.461 -1.595 1.00 0.16 C ATOM 448 O ALA A 321 4.426 11.323 -2.281 1.00 0.20 O ATOM 449 CB ALA A 321 6.590 11.624 -0.081 1.00 0.19 C ATOM 0 H ALA A 321 6.568 9.288 0.750 1.00 0.15 H new ATOM 0 HA ALA A 321 4.514 11.266 0.319 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.412 12.541 -0.644 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.810 11.872 0.957 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.437 11.091 -0.514 1.00 0.19 H new ATOM 455 N CYS A 322 5.280 9.256 -2.057 1.00 0.15 N ATOM 456 CA CYS A 322 4.995 8.877 -3.437 1.00 0.16 C ATOM 457 C CYS A 322 3.514 8.566 -3.616 1.00 0.14 C ATOM 458 O CYS A 322 2.976 8.666 -4.719 1.00 0.18 O ATOM 459 CB CYS A 322 5.850 7.684 -3.852 1.00 0.17 C ATOM 460 SG CYS A 322 7.639 8.029 -3.858 1.00 0.21 S ATOM 0 H CYS A 322 5.721 8.524 -1.500 1.00 0.15 H new ATOM 0 HA CYS A 322 5.245 9.719 -4.082 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.652 6.853 -3.174 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.548 7.362 -4.848 1.00 0.17 H new ATOM 0 HG CYS A 322 8.242 7.181 -4.637 1.00 0.21 H new ATOM 465 N LEU A 323 2.865 8.184 -2.526 1.00 0.13 N ATOM 466 CA LEU A 323 1.429 7.940 -2.528 1.00 0.15 C ATOM 467 C LEU A 323 0.644 9.241 -2.647 1.00 0.19 C ATOM 468 O LEU A 323 1.154 10.312 -2.339 1.00 0.20 O ATOM 469 CB LEU A 323 1.028 7.219 -1.245 1.00 0.15 C ATOM 470 CG LEU A 323 1.481 5.766 -1.159 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.285 5.232 0.247 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.713 4.920 -2.164 1.00 0.20 C ATOM 0 H LEU A 323 3.314 8.035 -1.622 1.00 0.13 H new ATOM 0 HA LEU A 323 1.194 7.320 -3.393 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.439 7.764 -0.395 1.00 0.15 H new ATOM 0 HB3 LEU A 323 -0.057 7.253 -1.150 1.00 0.15 H new ATOM 0 HG LEU A 323 2.543 5.715 -1.399 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.613 4.194 0.291 1.00 0.19 H new ATOM 0 HD12 LEU A 323 1.871 5.828 0.947 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.230 5.291 0.515 1.00 0.19 H new ATOM 0 HD21 LEU A 323 1.044 3.884 -2.095 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.354 4.976 -1.947 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.898 5.294 -3.171 1.00 0.20 H new ATOM 484 N SER A 324 -0.579 9.140 -3.137 1.00 0.24 N ATOM 485 CA SER A 324 -1.497 10.265 -3.155 1.00 0.30 C ATOM 486 C SER A 324 -2.903 9.776 -2.811 1.00 0.33 C ATOM 487 O SER A 324 -3.467 8.949 -3.529 1.00 0.38 O ATOM 488 CB SER A 324 -1.482 10.943 -4.523 1.00 0.39 C ATOM 489 OG SER A 324 -2.221 12.155 -4.509 1.00 0.93 O ATOM 0 H SER A 324 -0.962 8.281 -3.532 1.00 0.24 H new ATOM 0 HA SER A 324 -1.183 10.999 -2.413 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.453 11.146 -4.819 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.901 10.268 -5.270 1.00 0.39 H new ATOM 0 HG SER A 324 -2.191 12.566 -5.398 1.00 0.93 H new ATOM 495 N PRO A 325 -3.481 10.249 -1.695 1.00 0.33 N ATOM 496 CA PRO A 325 -2.830 11.197 -0.787 1.00 0.30 C ATOM 497 C PRO A 325 -1.683 10.553 -0.012 1.00 0.26 C ATOM 498 O PRO A 325 -1.811 9.438 0.494 1.00 0.31 O ATOM 499 CB PRO A 325 -3.952 11.619 0.171 1.00 0.35 C ATOM 500 CG PRO A 325 -5.215 11.112 -0.441 1.00 0.61 C ATOM 501 CD PRO A 325 -4.824 9.899 -1.229 1.00 0.40 C ATOM 0 HA PRO A 325 -2.384 12.033 -1.326 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.800 11.195 1.164 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.981 12.702 0.288 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.949 10.862 0.325 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.670 11.866 -1.083 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.819 8.999 -0.614 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.507 9.715 -2.058 1.00 0.40 H new ATOM 509 N PRO A 326 -0.540 11.247 0.062 1.00 0.22 N ATOM 510 CA PRO A 326 0.658 10.732 0.723 1.00 0.20 C ATOM 511 C PRO A 326 0.498 10.643 2.234 1.00 0.21 C ATOM 512 O PRO A 326 -0.102 11.516 2.865 1.00 0.28 O ATOM 513 CB PRO A 326 1.745 11.751 0.359 1.00 0.20 C ATOM 514 CG PRO A 326 1.012 13.004 0.023 1.00 0.42 C ATOM 515 CD PRO A 326 -0.332 12.588 -0.506 1.00 0.27 C ATOM 0 HA PRO A 326 0.887 9.716 0.401 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.432 11.908 1.191 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.341 11.405 -0.486 1.00 0.20 H new ATOM 0 HG2 PRO A 326 0.903 13.637 0.904 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.558 13.585 -0.721 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -1.115 13.279 -0.194 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.342 12.566 -1.596 1.00 0.27 H new ATOM 523 N LEU A 327 1.037 9.581 2.807 1.00 0.23 N ATOM 524 CA LEU A 327 0.998 9.386 4.244 1.00 0.25 C ATOM 525 C LEU A 327 2.218 10.028 4.885 1.00 0.25 C ATOM 526 O LEU A 327 3.347 9.766 4.484 1.00 0.32 O ATOM 527 CB LEU A 327 0.961 7.890 4.598 1.00 0.29 C ATOM 528 CG LEU A 327 -0.392 7.181 4.434 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.458 7.858 5.279 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.817 7.117 2.973 1.00 0.81 C ATOM 0 H LEU A 327 1.510 8.837 2.294 1.00 0.23 H new ATOM 0 HA LEU A 327 0.091 9.855 4.626 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.694 7.374 3.978 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.283 7.776 5.633 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.274 6.156 4.785 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.409 7.341 5.149 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.167 7.823 6.329 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.564 8.897 4.967 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.778 6.609 2.896 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.908 8.128 2.576 1.00 0.81 H new ATOM 0 HD23 LEU A 327 -0.069 6.568 2.400 1.00 0.81 H new ATOM 542 N ARG A 328 1.988 10.886 5.865 1.00 0.25 N ATOM 543 CA ARG A 328 3.086 11.503 6.602 1.00 0.29 C ATOM 544 C ARG A 328 3.603 10.544 7.662 1.00 0.28 C ATOM 545 O ARG A 328 4.756 10.617 8.084 1.00 0.34 O ATOM 546 CB ARG A 328 2.635 12.804 7.267 1.00 0.38 C ATOM 547 CG ARG A 328 1.578 12.610 8.345 1.00 0.50 C ATOM 548 CD ARG A 328 1.329 13.896 9.109 1.00 0.93 C ATOM 549 NE ARG A 328 0.250 13.762 10.087 1.00 1.56 N ATOM 550 CZ ARG A 328 -0.455 14.795 10.553 1.00 2.11 C ATOM 551 NH1 ARG A 328 -0.153 16.030 10.171 1.00 2.14 N ATOM 552 NH2 ARG A 328 -1.450 14.598 11.406 1.00 3.15 N ATOM 0 H ARG A 328 1.058 11.172 6.170 1.00 0.25 H new ATOM 0 HA ARG A 328 3.883 11.732 5.895 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.503 13.296 7.707 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.242 13.474 6.503 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.648 12.269 7.889 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.899 11.830 9.036 1.00 0.50 H new ATOM 0 HD2 ARG A 328 2.244 14.195 9.620 1.00 0.93 H new ATOM 0 HD3 ARG A 328 1.082 14.691 8.406 1.00 0.93 H new ATOM 0 HE ARG A 328 0.024 12.829 10.432 1.00 1.56 H new ATOM 0 HH11 ARG A 328 0.617 16.189 9.522 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -0.691 16.820 10.527 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -1.681 13.652 11.710 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -1.985 15.392 11.758 1.00 3.15 H new ATOM 566 N GLU A 329 2.728 9.646 8.079 1.00 0.26 N ATOM 567 CA GLU A 329 3.030 8.699 9.133 1.00 0.30 C ATOM 568 C GLU A 329 2.440 7.340 8.792 1.00 0.22 C ATOM 569 O GLU A 329 1.566 7.230 7.928 1.00 0.27 O ATOM 570 CB GLU A 329 2.467 9.206 10.461 1.00 0.47 C ATOM 571 CG GLU A 329 0.965 9.433 10.437 1.00 0.71 C ATOM 572 CD GLU A 329 0.460 10.087 11.699 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.267 9.372 12.710 1.00 1.23 O ATOM 574 OE2 GLU A 329 0.257 11.318 11.691 1.00 1.57 O ATOM 0 H GLU A 329 1.788 9.554 7.695 1.00 0.26 H new ATOM 0 HA GLU A 329 4.111 8.597 9.226 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.705 8.487 11.245 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.963 10.140 10.724 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.709 10.057 9.581 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.458 8.478 10.299 1.00 0.71 H new ATOM 581 N ILE A 330 2.926 6.315 9.471 1.00 0.21 N ATOM 582 CA ILE A 330 2.500 4.950 9.213 1.00 0.19 C ATOM 583 C ILE A 330 1.181 4.639 9.912 1.00 0.20 C ATOM 584 O ILE A 330 1.051 4.812 11.127 1.00 0.27 O ATOM 585 CB ILE A 330 3.582 3.943 9.658 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.852 4.161 8.837 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.088 2.509 9.519 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.631 4.039 7.346 1.00 0.26 C ATOM 0 H ILE A 330 3.622 6.404 10.211 1.00 0.21 H new ATOM 0 HA ILE A 330 2.350 4.853 8.138 1.00 0.19 H new ATOM 0 HB ILE A 330 3.805 4.111 10.712 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.253 5.150 9.058 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.605 3.436 9.146 1.00 0.28 H new ATOM 0 HG21 ILE A 330 3.871 1.822 9.840 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.204 2.367 10.140 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.835 2.311 8.477 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.573 4.205 6.824 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.259 3.041 7.114 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.902 4.782 7.024 1.00 0.26 H new ATOM 600 N PRO A 331 0.181 4.206 9.134 1.00 0.19 N ATOM 601 CA PRO A 331 -1.108 3.795 9.674 1.00 0.23 C ATOM 602 C PRO A 331 -0.992 2.553 10.549 1.00 0.24 C ATOM 603 O PRO A 331 -0.369 1.560 10.161 1.00 0.29 O ATOM 604 CB PRO A 331 -1.976 3.489 8.454 1.00 0.29 C ATOM 605 CG PRO A 331 -1.115 3.638 7.239 1.00 0.27 C ATOM 606 CD PRO A 331 0.248 4.113 7.669 1.00 0.19 C ATOM 0 HA PRO A 331 -1.527 4.577 10.308 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.381 2.479 8.515 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.826 4.170 8.408 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -1.035 2.686 6.713 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.561 4.349 6.544 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.025 3.416 7.354 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.487 5.079 7.224 1.00 0.19 H new ATOM 614 N SER A 332 -1.626 2.599 11.709 1.00 0.34 N ATOM 615 CA SER A 332 -1.523 1.522 12.684 1.00 0.45 C ATOM 616 C SER A 332 -2.576 0.446 12.424 1.00 0.37 C ATOM 617 O SER A 332 -3.342 0.072 13.315 1.00 0.60 O ATOM 618 CB SER A 332 -1.675 2.090 14.094 1.00 0.67 C ATOM 619 OG SER A 332 -0.747 3.140 14.318 1.00 1.66 O ATOM 0 H SER A 332 -2.221 3.374 12.001 1.00 0.34 H new ATOM 0 HA SER A 332 -0.542 1.057 12.589 1.00 0.45 H new ATOM 0 HB2 SER A 332 -2.691 2.460 14.234 1.00 0.67 H new ATOM 0 HB3 SER A 332 -1.520 1.299 14.828 1.00 0.67 H new ATOM 0 HG SER A 332 -0.863 3.491 15.226 1.00 1.66 H new ATOM 625 N GLY A 333 -2.605 -0.045 11.198 1.00 0.41 N ATOM 626 CA GLY A 333 -3.547 -1.079 10.830 1.00 0.34 C ATOM 627 C GLY A 333 -3.331 -1.543 9.412 1.00 0.36 C ATOM 628 O GLY A 333 -2.320 -1.202 8.794 1.00 0.46 O ATOM 0 H GLY A 333 -1.988 0.257 10.444 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.445 -1.925 11.510 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.564 -0.702 10.940 1.00 0.34 H new ATOM 632 N THR A 334 -4.279 -2.307 8.900 1.00 0.33 N ATOM 633 CA THR A 334 -4.204 -2.812 7.540 1.00 0.34 C ATOM 634 C THR A 334 -4.279 -1.675 6.526 1.00 0.29 C ATOM 635 O THR A 334 -5.276 -0.957 6.451 1.00 0.35 O ATOM 636 CB THR A 334 -5.341 -3.813 7.263 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.584 -3.287 7.750 1.00 0.58 O ATOM 638 CG2 THR A 334 -5.059 -5.153 7.920 1.00 0.48 C ATOM 0 H THR A 334 -5.115 -2.593 9.409 1.00 0.33 H new ATOM 0 HA THR A 334 -3.245 -3.319 7.435 1.00 0.34 H new ATOM 0 HB THR A 334 -5.406 -3.965 6.186 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.640 -2.332 7.539 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.877 -5.841 7.709 1.00 0.48 H new ATOM 0 HG22 THR A 334 -4.129 -5.563 7.526 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.968 -5.018 8.998 1.00 0.48 H new ATOM 646 N TRP A 335 -3.218 -1.511 5.752 1.00 0.23 N ATOM 647 CA TRP A 335 -3.181 -0.465 4.746 1.00 0.20 C ATOM 648 C TRP A 335 -3.568 -1.037 3.386 1.00 0.17 C ATOM 649 O TRP A 335 -3.263 -2.192 3.077 1.00 0.18 O ATOM 650 CB TRP A 335 -1.795 0.188 4.682 1.00 0.21 C ATOM 651 CG TRP A 335 -1.739 1.322 3.707 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.161 2.602 3.915 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.252 1.270 2.364 1.00 0.20 C ATOM 654 NE1 TRP A 335 -1.978 3.347 2.776 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.418 2.552 1.813 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.693 0.264 1.576 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.051 2.848 0.503 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.325 0.562 0.281 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.504 1.845 -0.243 1.00 0.29 C ATOM 0 H TRP A 335 -2.377 -2.085 5.801 1.00 0.23 H new ATOM 0 HA TRP A 335 -3.900 0.306 5.023 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.522 0.551 5.673 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.056 -0.563 4.403 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.578 2.975 4.839 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.220 4.332 2.666 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.551 -0.730 1.973 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.194 3.836 0.092 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.109 -0.209 -0.339 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.203 2.047 -1.260 1.00 0.29 H new ATOM 670 N ARG A 336 -4.241 -0.223 2.586 1.00 0.18 N ATOM 671 CA ARG A 336 -4.731 -0.650 1.284 1.00 0.19 C ATOM 672 C ARG A 336 -4.208 0.263 0.179 1.00 0.21 C ATOM 673 O ARG A 336 -4.195 1.482 0.326 1.00 0.27 O ATOM 674 CB ARG A 336 -6.262 -0.654 1.289 1.00 0.28 C ATOM 675 CG ARG A 336 -6.867 -1.776 2.114 1.00 0.43 C ATOM 676 CD ARG A 336 -8.382 -1.681 2.149 1.00 0.63 C ATOM 677 NE ARG A 336 -8.990 -2.873 2.733 1.00 1.09 N ATOM 678 CZ ARG A 336 -10.172 -2.892 3.346 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.851 -1.767 3.524 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.664 -4.042 3.795 1.00 1.99 N ATOM 0 H ARG A 336 -4.462 0.745 2.819 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.367 -1.659 1.087 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.618 0.301 1.675 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.620 -0.736 0.263 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.571 -2.738 1.696 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.475 -1.735 3.130 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.677 -0.804 2.725 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.760 -1.540 1.137 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.474 -3.751 2.667 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.468 -0.882 3.191 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.756 -1.786 3.994 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -10.137 -4.906 3.670 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.569 -4.061 4.265 1.00 1.99 H new ATOM 694 N CYS A 337 -3.774 -0.339 -0.925 1.00 0.24 N ATOM 695 CA CYS A 337 -3.244 0.418 -2.057 1.00 0.32 C ATOM 696 C CYS A 337 -4.381 1.019 -2.881 1.00 0.40 C ATOM 697 O CYS A 337 -5.555 0.763 -2.598 1.00 0.37 O ATOM 698 CB CYS A 337 -2.382 -0.483 -2.943 1.00 0.37 C ATOM 699 SG CYS A 337 -3.287 -1.870 -3.702 1.00 0.63 S ATOM 0 H CYS A 337 -3.779 -1.350 -1.061 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.627 1.228 -1.667 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.937 0.122 -3.733 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.561 -0.882 -2.347 1.00 0.37 H new ATOM 0 HG CYS A 337 -4.196 -2.298 -2.877 1.00 0.63 H new ATOM 704 N SER A 338 -4.030 1.796 -3.903 1.00 0.53 N ATOM 705 CA SER A 338 -5.013 2.476 -4.742 1.00 0.63 C ATOM 706 C SER A 338 -6.066 1.503 -5.276 1.00 0.62 C ATOM 707 O SER A 338 -7.268 1.771 -5.196 1.00 0.63 O ATOM 708 CB SER A 338 -4.293 3.145 -5.908 1.00 0.81 C ATOM 709 OG SER A 338 -2.995 3.562 -5.520 1.00 1.47 O ATOM 0 H SER A 338 -3.062 1.971 -4.172 1.00 0.53 H new ATOM 0 HA SER A 338 -5.527 3.222 -4.136 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.223 2.451 -6.745 1.00 0.81 H new ATOM 0 HB3 SER A 338 -4.869 4.004 -6.253 1.00 0.81 H new ATOM 0 HG SER A 338 -2.547 3.987 -6.281 1.00 1.47 H new ATOM 715 N SER A 339 -5.604 0.365 -5.792 1.00 0.64 N ATOM 716 CA SER A 339 -6.491 -0.641 -6.364 1.00 0.69 C ATOM 717 C SER A 339 -7.525 -1.105 -5.340 1.00 0.59 C ATOM 718 O SER A 339 -8.707 -1.234 -5.655 1.00 0.63 O ATOM 719 CB SER A 339 -5.672 -1.834 -6.866 1.00 0.79 C ATOM 720 OG SER A 339 -6.497 -2.804 -7.490 1.00 1.67 O ATOM 0 H SER A 339 -4.615 0.118 -5.825 1.00 0.64 H new ATOM 0 HA SER A 339 -7.023 -0.193 -7.203 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.918 -1.488 -7.572 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.141 -2.290 -6.030 1.00 0.79 H new ATOM 0 HG SER A 339 -5.945 -3.552 -7.801 1.00 1.67 H new ATOM 726 N CYS A 340 -7.072 -1.330 -4.114 1.00 0.51 N ATOM 727 CA CYS A 340 -7.943 -1.786 -3.038 1.00 0.48 C ATOM 728 C CYS A 340 -8.981 -0.728 -2.679 1.00 0.48 C ATOM 729 O CYS A 340 -10.147 -1.044 -2.452 1.00 0.57 O ATOM 730 CB CYS A 340 -7.115 -2.136 -1.807 1.00 0.45 C ATOM 731 SG CYS A 340 -5.931 -3.492 -2.069 1.00 0.55 S ATOM 0 H CYS A 340 -6.098 -1.203 -3.838 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.469 -2.675 -3.387 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.570 -1.249 -1.485 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.789 -2.408 -0.995 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.936 -3.365 -1.242 1.00 0.55 H new ATOM 736 N LEU A 341 -8.553 0.528 -2.625 1.00 0.48 N ATOM 737 CA LEU A 341 -9.447 1.619 -2.262 1.00 0.59 C ATOM 738 C LEU A 341 -10.510 1.824 -3.338 1.00 0.69 C ATOM 739 O LEU A 341 -11.669 2.114 -3.039 1.00 0.85 O ATOM 740 CB LEU A 341 -8.651 2.910 -2.047 1.00 0.66 C ATOM 741 CG LEU A 341 -7.577 2.835 -0.957 1.00 0.62 C ATOM 742 CD1 LEU A 341 -6.833 4.157 -0.842 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.199 2.455 0.379 1.00 0.65 C ATOM 0 H LEU A 341 -7.595 0.815 -2.827 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.948 1.358 -1.330 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.174 3.186 -2.988 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.347 3.710 -1.796 1.00 0.66 H new ATOM 0 HG LEU A 341 -6.860 2.063 -1.237 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -6.075 4.081 -0.062 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.353 4.388 -1.793 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.537 4.950 -0.588 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.422 2.406 1.142 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -8.939 3.204 0.662 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.683 1.482 0.292 1.00 0.65 H new ATOM 957 N ALA B 1 0.407 -1.206 8.988 1.00 0.29 N ATOM 958 CA ALA B 1 0.867 -1.178 7.586 1.00 0.21 C ATOM 959 C ALA B 1 2.143 -1.994 7.445 1.00 0.20 C ATOM 960 O ALA B 1 2.996 -1.978 8.332 1.00 0.28 O ATOM 961 CB ALA B 1 1.081 0.260 7.130 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.581 -1.528 9.023 1.00 0.29 H new ATOM 0 H2 ALA B 1 1.003 -1.859 9.536 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.475 -0.251 9.395 1.00 0.29 H new ATOM 0 HA ALA B 1 0.103 -1.622 6.948 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.420 0.267 6.094 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.143 0.810 7.208 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.833 0.734 7.761 1.00 0.21 H new ATOM 969 N ARG B 2 2.265 -2.713 6.334 1.00 0.18 N ATOM 970 CA ARG B 2 3.392 -3.615 6.115 1.00 0.19 C ATOM 971 C ARG B 2 4.657 -2.818 5.813 1.00 0.23 C ATOM 972 O ARG B 2 5.021 -2.626 4.658 1.00 0.61 O ATOM 973 CB ARG B 2 3.065 -4.568 4.960 1.00 0.21 C ATOM 974 CG ARG B 2 4.011 -5.751 4.834 1.00 0.24 C ATOM 975 CD ARG B 2 3.593 -6.678 3.703 1.00 0.33 C ATOM 976 NE ARG B 2 2.150 -6.949 3.689 1.00 0.32 N ATOM 977 CZ ARG B 2 1.503 -7.653 4.622 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.154 -8.128 5.677 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.203 -7.887 4.497 1.00 0.69 N ATOM 0 H ARG B 2 1.593 -2.689 5.567 1.00 0.18 H new ATOM 0 HA ARG B 2 3.568 -4.199 7.018 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.050 -4.943 5.091 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.080 -4.006 4.026 1.00 0.21 H new ATOM 0 HG2 ARG B 2 5.024 -5.391 4.656 1.00 0.24 H new ATOM 0 HG3 ARG B 2 4.030 -6.305 5.772 1.00 0.24 H new ATOM 0 HD2 ARG B 2 3.883 -6.234 2.751 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.133 -7.620 3.794 1.00 0.33 H new ATOM 0 HE ARG B 2 1.604 -6.574 2.913 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.154 -7.956 5.779 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.654 -8.665 6.386 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.304 -7.529 3.688 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.289 -8.425 5.210 1.00 0.69 H new ATOM 993 N THR B 3 5.318 -2.357 6.857 1.00 0.29 N ATOM 994 CA THR B 3 6.463 -1.473 6.708 1.00 0.30 C ATOM 995 C THR B 3 7.767 -2.248 6.536 1.00 0.31 C ATOM 996 O THR B 3 7.983 -3.280 7.174 1.00 0.38 O ATOM 997 CB THR B 3 6.567 -0.517 7.907 1.00 0.33 C ATOM 998 OG1 THR B 3 6.097 -1.168 9.102 1.00 0.95 O ATOM 999 CG2 THR B 3 5.752 0.740 7.653 1.00 0.70 C ATOM 0 H THR B 3 5.082 -2.580 7.824 1.00 0.29 H new ATOM 0 HA THR B 3 6.304 -0.891 5.800 1.00 0.30 H new ATOM 0 HB THR B 3 7.613 -0.239 8.039 1.00 0.33 H new ATOM 0 HG1 THR B 3 6.169 -0.551 9.860 1.00 0.95 H new ATOM 0 HG21 THR B 3 5.835 1.407 8.511 1.00 0.70 H new ATOM 0 HG22 THR B 3 6.129 1.244 6.763 1.00 0.70 H new ATOM 0 HG23 THR B 3 4.706 0.471 7.503 1.00 0.70 H new ATOM 1007 N LYS B 4 8.620 -1.746 5.654 1.00 0.28 N ATOM 1008 CA LYS B 4 9.886 -2.392 5.343 1.00 0.30 C ATOM 1009 C LYS B 4 11.029 -1.387 5.411 1.00 0.34 C ATOM 1010 O LYS B 4 10.882 -0.240 4.990 1.00 0.37 O ATOM 1011 CB LYS B 4 9.834 -2.999 3.939 1.00 0.30 C ATOM 1012 CG LYS B 4 8.748 -4.045 3.752 1.00 0.34 C ATOM 1013 CD LYS B 4 8.779 -4.629 2.350 1.00 0.40 C ATOM 1014 CE LYS B 4 10.127 -5.267 2.039 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.083 -6.081 0.799 1.00 0.75 N ATOM 0 H LYS B 4 8.454 -0.883 5.136 1.00 0.28 H new ATOM 0 HA LYS B 4 10.057 -3.179 6.077 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.680 -2.199 3.215 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.800 -3.451 3.715 1.00 0.30 H new ATOM 0 HG2 LYS B 4 8.879 -4.843 4.483 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.772 -3.597 3.940 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.991 -5.375 2.248 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.571 -3.844 1.623 1.00 0.40 H new ATOM 0 HE2 LYS B 4 10.882 -4.488 1.935 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.432 -5.896 2.875 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.047 -6.200 0.427 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 9.676 -7.014 1.011 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.495 -5.600 0.089 1.00 0.75 H new