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 26:sc= -1.93! USER MOD Set 1.2: A 314 CYS SG : rot 108:sc= 0.772 USER MOD Set 1.3: A 337 CYS SG : rot -24:sc= 0.764 USER MOD Set 1.4: A 339 SER OG : rot 180:sc= 0.0423 USER MOD Set 1.5: A 340 CYS SG : rot 155:sc= 2.74 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.0372 USER MOD Set 2.2: A 319 HIS : no HD1:sc= -2.18! C(o=-4.9!,f=-8!) USER MOD Set 2.3: A 322 CYS SG : rot -170:sc= -2.76! USER MOD Set 3.1: A 295 ASN :FLIP amide:sc= -2.54! C(o=-4.6!,f=-2!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ -130:sc= 0.554 (180deg=0.341) USER MOD Single : A 299 CYS SG : rot 180:sc= -3.56! USER MOD Single : A 310 CYS SG : rot 100:sc= -1.22 USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 334 THR OG1 : rot 45:sc= 0.061 USER MOD Single : A 338 SER OG : rot 180:sc= 0.0185 USER MOD Single : B 1 ALA N :NH3+ -127:sc= 1.56 (180deg=-0.0352) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0.0416 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.118 -8.738 0.561 1.00 0.40 N ATOM 87 CA ASN A 295 6.128 -7.314 0.326 1.00 0.28 C ATOM 88 C ASN A 295 7.269 -6.956 -0.611 1.00 0.27 C ATOM 89 O ASN A 295 8.381 -7.463 -0.468 1.00 0.33 O ATOM 90 CB ASN A 295 6.264 -6.558 1.648 1.00 0.26 C ATOM 91 CG ASN A 295 7.225 -7.213 2.631 1.00 0.37 C ATOM 92 OD1 ASN A 295 6.997 -6.996 3.916 1.00 1.07 O flip ATOM 93 ND2 ASN A 295 8.177 -7.892 2.241 1.00 1.25 N flip ATOM 0 HA ASN A 295 5.186 -7.024 -0.139 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.604 -5.543 1.443 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.281 -6.477 2.113 1.00 0.26 H new ATOM 0 HD21 ASN A 295 8.323 -8.039 1.242 1.00 1.25 H new ATOM 0 HD22 ASN A 295 8.818 -8.307 2.917 1.00 1.25 H new ATOM 100 N GLU A 296 6.987 -6.101 -1.576 1.00 0.26 N ATOM 101 CA GLU A 296 8.001 -5.680 -2.535 1.00 0.31 C ATOM 102 C GLU A 296 9.080 -4.861 -1.849 1.00 0.23 C ATOM 103 O GLU A 296 8.823 -4.179 -0.857 1.00 0.31 O ATOM 104 CB GLU A 296 7.391 -4.852 -3.665 1.00 0.47 C ATOM 105 CG GLU A 296 6.399 -5.610 -4.527 1.00 0.63 C ATOM 106 CD GLU A 296 6.148 -4.920 -5.851 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.384 -3.933 -5.870 1.00 1.11 O ATOM 108 OE2 GLU A 296 6.699 -5.357 -6.884 1.00 0.98 O ATOM 0 H GLU A 296 6.068 -5.683 -1.720 1.00 0.26 H new ATOM 0 HA GLU A 296 8.439 -6.584 -2.957 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.892 -3.983 -3.235 1.00 0.47 H new ATOM 0 HB3 GLU A 296 8.194 -4.477 -4.299 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.774 -6.617 -4.709 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.457 -5.713 -3.989 1.00 0.63 H new ATOM 115 N ASP A 297 10.297 -4.953 -2.363 1.00 0.22 N ATOM 116 CA ASP A 297 11.388 -4.115 -1.889 1.00 0.20 C ATOM 117 C ASP A 297 11.450 -2.867 -2.744 1.00 0.19 C ATOM 118 O ASP A 297 12.310 -2.006 -2.549 1.00 0.30 O ATOM 119 CB ASP A 297 12.738 -4.832 -1.966 1.00 0.28 C ATOM 120 CG ASP A 297 12.751 -6.176 -1.273 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.746 -6.208 -0.026 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.772 -7.208 -1.974 1.00 0.49 O ATOM 0 H ASP A 297 10.554 -5.600 -3.109 1.00 0.22 H new ATOM 0 HA ASP A 297 11.196 -3.871 -0.844 1.00 0.20 H new ATOM 0 HB2 ASP A 297 13.007 -4.970 -3.013 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.503 -4.196 -1.521 1.00 0.28 H new ATOM 127 N GLU A 298 10.515 -2.775 -3.682 1.00 0.21 N ATOM 128 CA GLU A 298 10.472 -1.677 -4.619 1.00 0.25 C ATOM 129 C GLU A 298 9.100 -1.024 -4.545 1.00 0.25 C ATOM 130 O GLU A 298 8.077 -1.710 -4.525 1.00 0.40 O ATOM 131 CB GLU A 298 10.703 -2.154 -6.053 1.00 0.42 C ATOM 132 CG GLU A 298 11.455 -3.472 -6.190 1.00 0.89 C ATOM 133 CD GLU A 298 12.934 -3.350 -5.893 1.00 1.81 C ATOM 134 OE1 GLU A 298 13.634 -2.612 -6.621 1.00 2.25 O ATOM 135 OE2 GLU A 298 13.416 -4.010 -4.951 1.00 2.53 O ATOM 0 H GLU A 298 9.771 -3.461 -3.808 1.00 0.21 H new ATOM 0 HA GLU A 298 11.261 -0.973 -4.356 1.00 0.25 H new ATOM 0 HB2 GLU A 298 9.735 -2.254 -6.545 1.00 0.42 H new ATOM 0 HB3 GLU A 298 11.255 -1.383 -6.590 1.00 0.42 H new ATOM 0 HG2 GLU A 298 11.015 -4.206 -5.514 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.325 -3.853 -7.203 1.00 0.89 H new ATOM 142 N CYS A 299 9.085 0.291 -4.493 1.00 0.18 N ATOM 143 CA CYS A 299 7.841 1.042 -4.474 1.00 0.17 C ATOM 144 C CYS A 299 7.096 0.883 -5.798 1.00 0.18 C ATOM 145 O CYS A 299 7.696 0.922 -6.865 1.00 0.21 O ATOM 146 CB CYS A 299 8.138 2.515 -4.210 1.00 0.17 C ATOM 147 SG CYS A 299 6.680 3.604 -4.303 1.00 0.17 S ATOM 0 H CYS A 299 9.925 0.868 -4.463 1.00 0.18 H new ATOM 0 HA CYS A 299 7.206 0.654 -3.677 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.586 2.611 -3.221 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.880 2.859 -4.931 1.00 0.17 H new ATOM 0 HG CYS A 299 7.038 4.830 -4.062 1.00 0.17 H new ATOM 152 N ALA A 300 5.781 0.716 -5.719 1.00 0.21 N ATOM 153 CA ALA A 300 4.940 0.576 -6.907 1.00 0.26 C ATOM 154 C ALA A 300 4.937 1.856 -7.740 1.00 0.26 C ATOM 155 O ALA A 300 4.545 1.850 -8.904 1.00 0.31 O ATOM 156 CB ALA A 300 3.521 0.212 -6.505 1.00 0.31 C ATOM 0 H ALA A 300 5.269 0.674 -4.838 1.00 0.21 H new ATOM 0 HA ALA A 300 5.356 -0.224 -7.520 1.00 0.26 H new ATOM 0 HB1 ALA A 300 2.904 0.111 -7.398 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.528 -0.732 -5.960 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.111 0.996 -5.868 1.00 0.31 H new ATOM 162 N VAL A 301 5.375 2.948 -7.128 1.00 0.22 N ATOM 163 CA VAL A 301 5.411 4.249 -7.787 1.00 0.23 C ATOM 164 C VAL A 301 6.661 4.403 -8.659 1.00 0.25 C ATOM 165 O VAL A 301 6.560 4.515 -9.879 1.00 0.31 O ATOM 166 CB VAL A 301 5.356 5.395 -6.750 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.515 6.754 -7.417 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.053 5.336 -5.967 1.00 0.22 C ATOM 0 H VAL A 301 5.714 2.959 -6.166 1.00 0.22 H new ATOM 0 HA VAL A 301 4.533 4.307 -8.430 1.00 0.23 H new ATOM 0 HB VAL A 301 6.189 5.264 -6.059 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.472 7.538 -6.661 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.476 6.797 -7.930 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.711 6.901 -8.139 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.028 6.148 -5.241 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.212 5.436 -6.653 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.985 4.381 -5.446 1.00 0.22 H new ATOM 178 N CYS A 302 7.837 4.380 -8.040 1.00 0.25 N ATOM 179 CA CYS A 302 9.082 4.662 -8.759 1.00 0.31 C ATOM 180 C CYS A 302 10.012 3.447 -8.800 1.00 0.29 C ATOM 181 O CYS A 302 11.132 3.528 -9.306 1.00 0.33 O ATOM 182 CB CYS A 302 9.796 5.840 -8.100 1.00 0.34 C ATOM 183 SG CYS A 302 10.010 5.644 -6.301 1.00 0.29 S ATOM 0 H CYS A 302 7.958 4.171 -7.049 1.00 0.25 H new ATOM 0 HA CYS A 302 8.823 4.909 -9.789 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.775 5.967 -8.563 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.231 6.752 -8.294 1.00 0.34 H new ATOM 0 HG CYS A 302 10.625 6.684 -5.821 1.00 0.29 H new ATOM 188 N ARG A 303 9.528 2.327 -8.266 1.00 0.27 N ATOM 189 CA ARG A 303 10.284 1.072 -8.201 1.00 0.30 C ATOM 190 C ARG A 303 11.614 1.248 -7.470 1.00 0.26 C ATOM 191 O ARG A 303 12.601 0.581 -7.781 1.00 0.29 O ATOM 192 CB ARG A 303 10.514 0.488 -9.600 1.00 0.41 C ATOM 193 CG ARG A 303 9.237 0.309 -10.414 1.00 0.54 C ATOM 194 CD ARG A 303 8.167 -0.464 -9.655 1.00 0.66 C ATOM 195 NE ARG A 303 8.571 -1.835 -9.339 1.00 1.24 N ATOM 196 CZ ARG A 303 7.949 -2.610 -8.446 1.00 1.48 C ATOM 197 NH1 ARG A 303 6.946 -2.129 -7.720 1.00 1.13 N ATOM 198 NH2 ARG A 303 8.344 -3.861 -8.263 1.00 2.38 N ATOM 0 H ARG A 303 8.593 2.262 -7.863 1.00 0.27 H new ATOM 0 HA ARG A 303 9.680 0.367 -7.629 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.194 1.141 -10.148 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.009 -0.478 -9.503 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.846 1.288 -10.691 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.471 -0.215 -11.341 1.00 0.54 H new ATOM 0 HD2 ARG A 303 7.933 0.063 -8.730 1.00 0.66 H new ATOM 0 HD3 ARG A 303 7.253 -0.488 -10.249 1.00 0.66 H new ATOM 0 HE ARG A 303 9.376 -2.222 -9.831 1.00 1.24 H new ATOM 0 HH11 ARG A 303 6.646 -1.162 -7.842 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.476 -2.727 -7.040 1.00 1.13 H new ATOM 0 HH21 ARG A 303 9.124 -4.234 -8.804 1.00 2.38 H new ATOM 0 HH22 ARG A 303 7.868 -4.451 -7.581 1.00 2.38 H new ATOM 212 N ASP A 304 11.629 2.141 -6.489 1.00 0.24 N ATOM 213 CA ASP A 304 12.820 2.372 -5.682 1.00 0.27 C ATOM 214 C ASP A 304 12.621 1.749 -4.303 1.00 0.24 C ATOM 215 O ASP A 304 11.562 1.190 -4.026 1.00 0.31 O ATOM 216 CB ASP A 304 13.093 3.872 -5.556 1.00 0.34 C ATOM 217 CG ASP A 304 14.554 4.184 -5.290 1.00 0.77 C ATOM 218 OD1 ASP A 304 15.021 3.976 -4.151 1.00 1.54 O ATOM 219 OD2 ASP A 304 15.244 4.642 -6.222 1.00 1.21 O ATOM 0 H ASP A 304 10.828 2.718 -6.233 1.00 0.24 H new ATOM 0 HA ASP A 304 13.680 1.909 -6.165 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.781 4.372 -6.473 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.486 4.280 -4.748 1.00 0.34 H new ATOM 224 N GLY A 305 13.615 1.870 -3.436 1.00 0.27 N ATOM 225 CA GLY A 305 13.554 1.226 -2.137 1.00 0.31 C ATOM 226 C GLY A 305 13.747 2.214 -1.003 1.00 0.35 C ATOM 227 O GLY A 305 13.912 3.409 -1.240 1.00 0.70 O ATOM 0 H GLY A 305 14.467 2.404 -3.608 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.591 0.728 -2.024 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.321 0.453 -2.079 1.00 0.31 H new ATOM 231 N GLY A 306 13.724 1.724 0.226 1.00 0.33 N ATOM 232 CA GLY A 306 13.894 2.595 1.371 1.00 0.35 C ATOM 233 C GLY A 306 12.740 2.494 2.341 1.00 0.34 C ATOM 234 O GLY A 306 12.395 1.397 2.786 1.00 0.40 O ATOM 0 H GLY A 306 13.591 0.738 0.452 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.821 2.341 1.884 1.00 0.35 H new ATOM 0 HA3 GLY A 306 13.991 3.626 1.030 1.00 0.35 H new ATOM 238 N GLU A 307 12.151 3.637 2.662 1.00 0.37 N ATOM 239 CA GLU A 307 11.021 3.696 3.580 1.00 0.42 C ATOM 240 C GLU A 307 9.748 3.221 2.883 1.00 0.33 C ATOM 241 O GLU A 307 9.002 4.021 2.315 1.00 0.39 O ATOM 242 CB GLU A 307 10.832 5.119 4.092 1.00 0.59 C ATOM 243 CG GLU A 307 12.119 5.760 4.580 1.00 0.74 C ATOM 244 CD GLU A 307 12.801 4.975 5.681 1.00 1.17 C ATOM 245 OE1 GLU A 307 12.231 4.886 6.789 1.00 1.51 O ATOM 246 OE2 GLU A 307 13.902 4.434 5.439 1.00 1.91 O ATOM 0 H GLU A 307 12.440 4.544 2.297 1.00 0.37 H new ATOM 0 HA GLU A 307 11.226 3.040 4.426 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.409 5.731 3.295 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.107 5.111 4.906 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.805 5.865 3.740 1.00 0.74 H new ATOM 0 HG3 GLU A 307 11.902 6.765 4.941 1.00 0.74 H new ATOM 253 N LEU A 308 9.507 1.922 2.935 1.00 0.24 N ATOM 254 CA LEU A 308 8.404 1.321 2.199 1.00 0.16 C ATOM 255 C LEU A 308 7.213 1.014 3.099 1.00 0.15 C ATOM 256 O LEU A 308 7.365 0.669 4.271 1.00 0.21 O ATOM 257 CB LEU A 308 8.864 0.034 1.512 1.00 0.16 C ATOM 258 CG LEU A 308 9.860 0.215 0.364 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.405 -1.132 -0.072 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.203 0.916 -0.814 1.00 0.14 C ATOM 0 H LEU A 308 10.061 1.261 3.480 1.00 0.24 H new ATOM 0 HA LEU A 308 8.084 2.048 1.452 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.316 -0.615 2.262 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.986 -0.485 1.128 1.00 0.16 H new ATOM 0 HG LEU A 308 10.683 0.835 0.719 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.112 -0.991 -0.889 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.911 -1.609 0.768 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.584 -1.765 -0.408 1.00 0.18 H new ATOM 0 HD21 LEU A 308 9.929 1.034 -1.618 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.362 0.320 -1.169 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.846 1.897 -0.501 1.00 0.14 H new ATOM 272 N ILE A 309 6.031 1.154 2.528 1.00 0.12 N ATOM 273 CA ILE A 309 4.791 0.765 3.174 1.00 0.12 C ATOM 274 C ILE A 309 3.987 -0.136 2.234 1.00 0.11 C ATOM 275 O ILE A 309 3.573 0.282 1.153 1.00 0.15 O ATOM 276 CB ILE A 309 3.958 2.003 3.598 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.598 1.577 4.163 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.782 2.977 2.438 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.726 2.740 4.585 1.00 0.21 C ATOM 0 H ILE A 309 5.903 1.544 1.594 1.00 0.12 H new ATOM 0 HA ILE A 309 5.031 0.213 4.083 1.00 0.12 H new ATOM 0 HB ILE A 309 4.508 2.520 4.384 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.069 0.991 3.411 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.759 0.924 5.021 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.194 3.833 2.768 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.760 3.318 2.097 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.266 2.477 1.618 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.780 2.363 4.975 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.235 3.314 5.360 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.534 3.382 3.725 1.00 0.21 H new ATOM 291 N CYS A 310 3.799 -1.381 2.631 1.00 0.12 N ATOM 292 CA CYS A 310 3.171 -2.365 1.763 1.00 0.12 C ATOM 293 C CYS A 310 1.716 -2.591 2.154 1.00 0.11 C ATOM 294 O CYS A 310 1.344 -2.489 3.328 1.00 0.12 O ATOM 295 CB CYS A 310 3.952 -3.678 1.810 1.00 0.14 C ATOM 296 SG CYS A 310 3.270 -4.995 0.778 1.00 1.36 S ATOM 0 H CYS A 310 4.071 -1.736 3.548 1.00 0.12 H new ATOM 0 HA CYS A 310 3.185 -1.983 0.742 1.00 0.12 H new ATOM 0 HB2 CYS A 310 4.979 -3.486 1.500 1.00 0.14 H new ATOM 0 HB3 CYS A 310 3.991 -4.026 2.842 1.00 0.14 H new ATOM 0 HG CYS A 310 3.948 -5.074 -0.329 1.00 1.36 H new ATOM 302 N CYS A 311 0.901 -2.872 1.147 1.00 0.11 N ATOM 303 CA CYS A 311 -0.524 -3.098 1.323 1.00 0.12 C ATOM 304 C CYS A 311 -0.797 -4.473 1.931 1.00 0.14 C ATOM 305 O CYS A 311 0.028 -5.382 1.818 1.00 0.17 O ATOM 306 CB CYS A 311 -1.222 -2.963 -0.031 1.00 0.16 C ATOM 307 SG CYS A 311 -3.026 -3.188 0.012 1.00 0.20 S ATOM 0 H CYS A 311 1.213 -2.950 0.179 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.916 -2.352 2.015 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.003 -1.976 -0.439 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.796 -3.694 -0.718 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.473 -2.884 1.194 1.00 0.20 H new ATOM 312 N ASP A 312 -1.931 -4.613 2.603 1.00 0.19 N ATOM 313 CA ASP A 312 -2.324 -5.899 3.177 1.00 0.26 C ATOM 314 C ASP A 312 -2.478 -6.976 2.102 1.00 0.27 C ATOM 315 O ASP A 312 -1.675 -7.906 2.026 1.00 0.31 O ATOM 316 CB ASP A 312 -3.613 -5.778 3.994 1.00 0.35 C ATOM 317 CG ASP A 312 -4.089 -7.128 4.500 1.00 0.53 C ATOM 318 OD1 ASP A 312 -3.291 -7.842 5.149 1.00 0.66 O ATOM 319 OD2 ASP A 312 -5.264 -7.481 4.257 1.00 0.64 O ATOM 0 H ASP A 312 -2.596 -3.856 2.766 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.520 -6.203 3.847 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.446 -5.111 4.840 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.391 -5.325 3.380 1.00 0.35 H new ATOM 324 N GLY A 313 -3.501 -6.841 1.267 1.00 0.29 N ATOM 325 CA GLY A 313 -3.807 -7.871 0.289 1.00 0.37 C ATOM 326 C GLY A 313 -3.011 -7.748 -0.996 1.00 0.28 C ATOM 327 O GLY A 313 -3.203 -8.536 -1.922 1.00 0.31 O ATOM 0 H GLY A 313 -4.126 -6.035 1.249 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.616 -8.848 0.732 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.870 -7.831 0.053 1.00 0.37 H new ATOM 331 N CYS A 314 -2.124 -6.769 -1.065 1.00 0.25 N ATOM 332 CA CYS A 314 -1.306 -6.570 -2.253 1.00 0.24 C ATOM 333 C CYS A 314 0.158 -6.393 -1.876 1.00 0.18 C ATOM 334 O CYS A 314 0.493 -5.550 -1.047 1.00 0.17 O ATOM 335 CB CYS A 314 -1.792 -5.362 -3.052 1.00 0.35 C ATOM 336 SG CYS A 314 -3.493 -5.521 -3.691 1.00 1.34 S ATOM 0 H CYS A 314 -1.951 -6.100 -0.315 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.401 -7.459 -2.877 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.735 -4.476 -2.420 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.115 -5.199 -3.891 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.283 -4.733 -3.024 1.00 1.34 H new ATOM 341 N PRO A 315 1.048 -7.183 -2.503 1.00 0.22 N ATOM 342 CA PRO A 315 2.483 -7.191 -2.182 1.00 0.23 C ATOM 343 C PRO A 315 3.190 -5.877 -2.518 1.00 0.19 C ATOM 344 O PRO A 315 4.336 -5.672 -2.126 1.00 0.22 O ATOM 345 CB PRO A 315 3.043 -8.325 -3.045 1.00 0.33 C ATOM 346 CG PRO A 315 2.061 -8.491 -4.152 1.00 0.52 C ATOM 347 CD PRO A 315 0.719 -8.144 -3.569 1.00 0.31 C ATOM 0 HA PRO A 315 2.641 -7.323 -1.112 1.00 0.23 H new ATOM 0 HB2 PRO A 315 4.032 -8.076 -3.429 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.147 -9.244 -2.469 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.303 -7.838 -4.990 1.00 0.52 H new ATOM 0 HG3 PRO A 315 2.069 -9.513 -4.532 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.058 -7.705 -4.316 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.213 -9.025 -3.174 1.00 0.31 H new ATOM 355 N ARG A 316 2.506 -4.996 -3.243 1.00 0.18 N ATOM 356 CA ARG A 316 3.068 -3.699 -3.602 1.00 0.18 C ATOM 357 C ARG A 316 3.401 -2.884 -2.360 1.00 0.14 C ATOM 358 O ARG A 316 2.571 -2.739 -1.457 1.00 0.17 O ATOM 359 CB ARG A 316 2.100 -2.890 -4.469 1.00 0.22 C ATOM 360 CG ARG A 316 1.949 -3.393 -5.894 1.00 0.32 C ATOM 361 CD ARG A 316 1.107 -2.425 -6.714 1.00 0.39 C ATOM 362 NE ARG A 316 0.921 -2.864 -8.093 1.00 0.67 N ATOM 363 CZ ARG A 316 -0.257 -3.180 -8.629 1.00 0.87 C ATOM 364 NH1 ARG A 316 -1.360 -3.149 -7.886 1.00 1.30 N ATOM 365 NH2 ARG A 316 -0.326 -3.519 -9.908 1.00 1.11 N ATOM 0 H ARG A 316 1.562 -5.157 -3.593 1.00 0.18 H new ATOM 0 HA ARG A 316 3.979 -3.898 -4.167 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.120 -2.891 -3.992 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.439 -1.854 -4.498 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.932 -3.507 -6.352 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.482 -4.378 -5.891 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.132 -2.308 -6.240 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.583 -1.444 -6.711 1.00 0.39 H new ATOM 0 HE ARG A 316 1.748 -2.934 -8.686 1.00 0.67 H new ATOM 0 HH11 ARG A 316 -1.305 -2.883 -6.903 1.00 1.30 H new ATOM 0 HH12 ARG A 316 -2.260 -3.391 -8.299 1.00 1.30 H new ATOM 0 HH21 ARG A 316 0.520 -3.537 -10.477 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -1.225 -3.762 -10.323 1.00 1.11 H new ATOM 379 N ALA A 317 4.613 -2.363 -2.328 1.00 0.12 N ATOM 380 CA ALA A 317 5.025 -1.437 -1.290 1.00 0.11 C ATOM 381 C ALA A 317 5.201 -0.058 -1.905 1.00 0.10 C ATOM 382 O ALA A 317 5.429 0.059 -3.108 1.00 0.14 O ATOM 383 CB ALA A 317 6.312 -1.905 -0.626 1.00 0.14 C ATOM 0 H ALA A 317 5.336 -2.568 -3.017 1.00 0.12 H new ATOM 0 HA ALA A 317 4.258 -1.393 -0.516 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.601 -1.195 0.149 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.154 -2.886 -0.178 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.104 -1.970 -1.372 1.00 0.14 H new ATOM 389 N PHE A 318 5.060 0.981 -1.104 1.00 0.11 N ATOM 390 CA PHE A 318 5.126 2.344 -1.614 1.00 0.10 C ATOM 391 C PHE A 318 6.018 3.214 -0.742 1.00 0.11 C ATOM 392 O PHE A 318 6.369 2.836 0.370 1.00 0.14 O ATOM 393 CB PHE A 318 3.729 2.972 -1.644 1.00 0.12 C ATOM 394 CG PHE A 318 2.699 2.220 -2.438 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.066 1.112 -1.900 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.343 2.639 -3.707 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.099 0.438 -2.612 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.368 1.971 -4.423 1.00 0.21 C ATOM 399 CZ PHE A 318 0.748 0.866 -3.874 1.00 0.21 C ATOM 0 H PHE A 318 4.899 0.911 -0.099 1.00 0.11 H new ATOM 0 HA PHE A 318 5.539 2.292 -2.621 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.372 3.070 -0.619 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.811 3.980 -2.051 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.334 0.773 -0.910 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.832 3.497 -4.143 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.616 -0.426 -2.181 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.092 2.312 -5.410 1.00 0.21 H new ATOM 0 HZ PHE A 318 -0.011 0.338 -4.433 1.00 0.21 H new ATOM 409 N HIS A 319 6.376 4.379 -1.262 1.00 0.11 N ATOM 410 CA HIS A 319 7.032 5.401 -0.469 1.00 0.12 C ATOM 411 C HIS A 319 5.987 6.390 0.016 1.00 0.12 C ATOM 412 O HIS A 319 5.016 6.648 -0.701 1.00 0.13 O ATOM 413 CB HIS A 319 8.102 6.139 -1.279 1.00 0.14 C ATOM 414 CG HIS A 319 9.328 5.329 -1.568 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.625 4.912 -2.841 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.305 4.913 -0.727 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.768 4.257 -2.749 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.220 4.232 -1.489 1.00 0.18 N ATOM 0 H HIS A 319 6.221 4.638 -2.236 1.00 0.11 H new ATOM 0 HA HIS A 319 7.526 4.922 0.376 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.665 6.464 -2.223 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.395 7.038 -0.737 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.354 5.084 0.338 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.275 3.799 -3.585 1.00 0.18 H new ATOM 0 HE2 HIS A 319 12.079 3.792 -1.159 1.00 0.18 H new ATOM 426 N LEU A 320 6.173 6.942 1.204 1.00 0.14 N ATOM 427 CA LEU A 320 5.155 7.789 1.815 1.00 0.15 C ATOM 428 C LEU A 320 4.786 8.966 0.918 1.00 0.14 C ATOM 429 O LEU A 320 3.609 9.182 0.624 1.00 0.15 O ATOM 430 CB LEU A 320 5.615 8.291 3.184 1.00 0.18 C ATOM 431 CG LEU A 320 5.777 7.204 4.247 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.215 7.816 5.566 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.479 6.431 4.420 1.00 0.23 C ATOM 0 H LEU A 320 7.016 6.821 1.765 1.00 0.14 H new ATOM 0 HA LEU A 320 4.263 7.177 1.947 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.568 8.807 3.064 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.897 9.028 3.545 1.00 0.18 H new ATOM 0 HG LEU A 320 6.548 6.508 3.917 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.326 7.030 6.313 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.169 8.326 5.431 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.465 8.532 5.902 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.612 5.661 5.180 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.688 7.114 4.730 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.205 5.963 3.474 1.00 0.23 H new ATOM 445 N ALA A 321 5.794 9.697 0.461 1.00 0.15 N ATOM 446 CA ALA A 321 5.578 10.890 -0.349 1.00 0.16 C ATOM 447 C ALA A 321 5.166 10.539 -1.779 1.00 0.16 C ATOM 448 O ALA A 321 4.619 11.373 -2.498 1.00 0.20 O ATOM 449 CB ALA A 321 6.840 11.734 -0.362 1.00 0.19 C ATOM 0 H ALA A 321 6.775 9.483 0.639 1.00 0.15 H new ATOM 0 HA ALA A 321 4.761 11.456 0.098 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.676 12.625 -0.968 1.00 0.19 H new ATOM 0 HB2 ALA A 321 7.091 12.029 0.657 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.661 11.154 -0.784 1.00 0.19 H new ATOM 455 N CYS A 322 5.451 9.312 -2.192 1.00 0.15 N ATOM 456 CA CYS A 322 5.095 8.862 -3.533 1.00 0.16 C ATOM 457 C CYS A 322 3.621 8.485 -3.609 1.00 0.14 C ATOM 458 O CYS A 322 3.043 8.403 -4.694 1.00 0.18 O ATOM 459 CB CYS A 322 5.967 7.678 -3.945 1.00 0.17 C ATOM 460 SG CYS A 322 7.748 8.058 -4.027 1.00 0.21 S ATOM 0 H CYS A 322 5.926 8.612 -1.622 1.00 0.15 H new ATOM 0 HA CYS A 322 5.271 9.686 -4.225 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.813 6.863 -3.238 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.638 7.320 -4.920 1.00 0.17 H new ATOM 0 HG CYS A 322 8.378 7.065 -4.581 1.00 0.21 H new ATOM 465 N LEU A 323 3.017 8.233 -2.457 1.00 0.13 N ATOM 466 CA LEU A 323 1.592 7.966 -2.389 1.00 0.15 C ATOM 467 C LEU A 323 0.787 9.236 -2.618 1.00 0.19 C ATOM 468 O LEU A 323 1.280 10.343 -2.422 1.00 0.20 O ATOM 469 CB LEU A 323 1.227 7.357 -1.038 1.00 0.15 C ATOM 470 CG LEU A 323 1.570 5.881 -0.889 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.375 5.434 0.549 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.709 5.052 -1.828 1.00 0.20 C ATOM 0 H LEU A 323 3.495 8.208 -1.556 1.00 0.13 H new ATOM 0 HA LEU A 323 1.347 7.255 -3.178 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.738 7.915 -0.254 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.157 7.485 -0.875 1.00 0.15 H new ATOM 0 HG LEU A 323 2.617 5.734 -1.152 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.624 4.377 0.638 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.025 6.017 1.202 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.336 5.587 0.840 1.00 0.19 H new ATOM 0 HD21 LEU A 323 0.960 3.997 -1.716 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.343 5.203 -1.585 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.892 5.361 -2.857 1.00 0.20 H new ATOM 484 N SER A 324 -0.443 9.060 -3.056 1.00 0.24 N ATOM 485 CA SER A 324 -1.354 10.167 -3.254 1.00 0.30 C ATOM 486 C SER A 324 -2.748 9.767 -2.782 1.00 0.33 C ATOM 487 O SER A 324 -3.405 8.935 -3.410 1.00 0.38 O ATOM 488 CB SER A 324 -1.360 10.563 -4.729 1.00 0.39 C ATOM 489 OG SER A 324 -2.159 11.712 -4.968 1.00 0.93 O ATOM 0 H SER A 324 -0.838 8.148 -3.284 1.00 0.24 H new ATOM 0 HA SER A 324 -1.030 11.029 -2.671 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.339 10.757 -5.056 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.733 9.731 -5.326 1.00 0.39 H new ATOM 0 HG SER A 324 -2.136 11.934 -5.922 1.00 0.93 H new ATOM 495 N PRO A 325 -3.217 10.327 -1.656 1.00 0.33 N ATOM 496 CA PRO A 325 -2.471 11.307 -0.854 1.00 0.30 C ATOM 497 C PRO A 325 -1.331 10.672 -0.057 1.00 0.26 C ATOM 498 O PRO A 325 -1.443 9.540 0.417 1.00 0.31 O ATOM 499 CB PRO A 325 -3.531 11.873 0.108 1.00 0.35 C ATOM 500 CG PRO A 325 -4.840 11.350 -0.383 1.00 0.61 C ATOM 501 CD PRO A 325 -4.527 10.056 -1.068 1.00 0.40 C ATOM 0 HA PRO A 325 -1.997 12.058 -1.486 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.341 11.553 1.133 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.519 12.963 0.107 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.536 11.198 0.442 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.310 12.053 -1.070 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.494 9.222 -0.367 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.270 9.806 -1.826 1.00 0.40 H new ATOM 509 N PRO A 326 -0.215 11.402 0.083 1.00 0.22 N ATOM 510 CA PRO A 326 0.968 10.935 0.813 1.00 0.20 C ATOM 511 C PRO A 326 0.733 10.858 2.318 1.00 0.21 C ATOM 512 O PRO A 326 0.205 11.795 2.924 1.00 0.28 O ATOM 513 CB PRO A 326 2.044 11.986 0.502 1.00 0.20 C ATOM 514 CG PRO A 326 1.474 12.858 -0.572 1.00 0.42 C ATOM 515 CD PRO A 326 -0.018 12.743 -0.471 1.00 0.27 C ATOM 0 HA PRO A 326 1.244 9.925 0.509 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.287 12.570 1.390 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.968 11.512 0.170 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.793 13.892 -0.441 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.821 12.539 -1.555 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.438 13.512 0.177 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.497 12.851 -1.444 1.00 0.27 H new ATOM 523 N LEU A 327 1.139 9.744 2.914 1.00 0.23 N ATOM 524 CA LEU A 327 0.976 9.529 4.348 1.00 0.25 C ATOM 525 C LEU A 327 2.121 10.172 5.122 1.00 0.25 C ATOM 526 O LEU A 327 3.292 9.970 4.800 1.00 0.32 O ATOM 527 CB LEU A 327 0.909 8.030 4.679 1.00 0.29 C ATOM 528 CG LEU A 327 -0.442 7.338 4.438 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.543 8.024 5.233 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.785 7.301 2.955 1.00 0.81 C ATOM 0 H LEU A 327 1.587 8.970 2.423 1.00 0.23 H new ATOM 0 HA LEU A 327 0.037 9.995 4.646 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.667 7.515 4.088 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.178 7.899 5.727 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.360 6.308 4.784 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.492 7.520 5.050 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.307 7.978 6.296 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.620 9.066 4.924 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.746 6.806 2.816 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.842 8.319 2.569 1.00 0.81 H new ATOM 0 HD23 LEU A 327 -0.013 6.752 2.416 1.00 0.81 H new ATOM 542 N ARG A 328 1.774 10.956 6.136 1.00 0.25 N ATOM 543 CA ARG A 328 2.777 11.617 6.962 1.00 0.29 C ATOM 544 C ARG A 328 3.310 10.668 8.032 1.00 0.28 C ATOM 545 O ARG A 328 4.432 10.827 8.516 1.00 0.34 O ATOM 546 CB ARG A 328 2.210 12.885 7.616 1.00 0.38 C ATOM 547 CG ARG A 328 1.209 12.631 8.732 1.00 0.50 C ATOM 548 CD ARG A 328 -0.180 12.311 8.201 1.00 0.93 C ATOM 549 NE ARG A 328 -1.065 11.858 9.270 1.00 1.56 N ATOM 550 CZ ARG A 328 -1.898 12.653 9.938 1.00 2.11 C ATOM 551 NH1 ARG A 328 -2.023 13.926 9.593 1.00 2.14 N ATOM 552 NH2 ARG A 328 -2.624 12.169 10.935 1.00 3.15 N ATOM 0 H ARG A 328 0.809 11.149 6.405 1.00 0.25 H new ATOM 0 HA ARG A 328 3.601 11.907 6.310 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.037 13.473 8.015 1.00 0.38 H new ATOM 0 HB3 ARG A 328 1.730 13.491 6.847 1.00 0.38 H new ATOM 0 HG2 ARG A 328 1.559 11.804 9.349 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.156 13.509 9.376 1.00 0.50 H new ATOM 0 HD2 ARG A 328 -0.603 13.196 7.726 1.00 0.93 H new ATOM 0 HD3 ARG A 328 -0.110 11.541 7.433 1.00 0.93 H new ATOM 0 HE ARG A 328 -1.044 10.870 9.521 1.00 1.56 H new ATOM 0 HH11 ARG A 328 -1.480 14.299 8.814 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -2.662 14.533 10.106 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -2.545 11.185 11.192 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -3.261 12.780 11.445 1.00 3.15 H new ATOM 566 N GLU A 329 2.493 9.692 8.404 1.00 0.26 N ATOM 567 CA GLU A 329 2.893 8.678 9.369 1.00 0.30 C ATOM 568 C GLU A 329 2.277 7.332 9.010 1.00 0.22 C ATOM 569 O GLU A 329 1.288 7.265 8.278 1.00 0.27 O ATOM 570 CB GLU A 329 2.532 9.093 10.806 1.00 0.47 C ATOM 571 CG GLU A 329 1.249 9.905 10.948 1.00 0.71 C ATOM 572 CD GLU A 329 -0.010 9.100 10.705 1.00 1.11 C ATOM 573 OE1 GLU A 329 -0.413 8.332 11.602 1.00 1.23 O ATOM 574 OE2 GLU A 329 -0.621 9.258 9.628 1.00 1.57 O ATOM 0 H GLU A 329 1.543 9.581 8.049 1.00 0.26 H new ATOM 0 HA GLU A 329 3.978 8.580 9.327 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.442 8.193 11.414 1.00 0.47 H new ATOM 0 HB3 GLU A 329 3.358 9.674 11.217 1.00 0.47 H new ATOM 0 HG2 GLU A 329 1.209 10.332 11.950 1.00 0.71 H new ATOM 0 HG3 GLU A 329 1.278 10.739 10.247 1.00 0.71 H new ATOM 581 N ILE A 330 2.900 6.270 9.498 1.00 0.21 N ATOM 582 CA ILE A 330 2.490 4.914 9.172 1.00 0.19 C ATOM 583 C ILE A 330 1.221 4.497 9.909 1.00 0.20 C ATOM 584 O ILE A 330 1.164 4.506 11.138 1.00 0.27 O ATOM 585 CB ILE A 330 3.626 3.909 9.458 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.763 4.124 8.458 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.120 2.473 9.405 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.316 4.026 7.013 1.00 0.26 C ATOM 0 H ILE A 330 3.700 6.324 10.128 1.00 0.21 H new ATOM 0 HA ILE A 330 2.267 4.904 8.105 1.00 0.19 H new ATOM 0 HB ILE A 330 4.001 4.083 10.467 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.207 5.105 8.628 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.543 3.385 8.641 1.00 0.28 H new ATOM 0 HG21 ILE A 330 3.944 1.789 9.611 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.339 2.335 10.152 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.715 2.266 8.414 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.170 4.188 6.356 1.00 0.26 H new ATOM 0 HD12 ILE A 330 3.899 3.036 6.828 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.557 4.783 6.815 1.00 0.26 H new ATOM 600 N PRO A 331 0.191 4.120 9.134 1.00 0.19 N ATOM 601 CA PRO A 331 -1.079 3.633 9.675 1.00 0.23 C ATOM 602 C PRO A 331 -0.904 2.380 10.522 1.00 0.24 C ATOM 603 O PRO A 331 -0.182 1.450 10.145 1.00 0.29 O ATOM 604 CB PRO A 331 -1.923 3.308 8.442 1.00 0.29 C ATOM 605 CG PRO A 331 -0.998 3.345 7.269 1.00 0.27 C ATOM 606 CD PRO A 331 0.198 4.161 7.666 1.00 0.19 C ATOM 0 HA PRO A 331 -1.534 4.376 10.330 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.387 2.327 8.538 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.729 4.032 8.323 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.697 2.336 6.985 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.493 3.785 6.404 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.119 3.742 7.260 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.123 5.183 7.296 1.00 0.19 H new ATOM 614 N SER A 332 -1.611 2.329 11.637 1.00 0.34 N ATOM 615 CA SER A 332 -1.458 1.239 12.587 1.00 0.45 C ATOM 616 C SER A 332 -2.486 0.142 12.324 1.00 0.37 C ATOM 617 O SER A 332 -3.245 -0.252 13.210 1.00 0.60 O ATOM 618 CB SER A 332 -1.585 1.763 14.018 1.00 0.67 C ATOM 619 OG SER A 332 -0.618 2.770 14.272 1.00 1.66 O ATOM 0 H SER A 332 -2.299 3.032 11.908 1.00 0.34 H new ATOM 0 HA SER A 332 -0.465 0.808 12.460 1.00 0.45 H new ATOM 0 HB2 SER A 332 -2.586 2.165 14.176 1.00 0.67 H new ATOM 0 HB3 SER A 332 -1.456 0.942 14.724 1.00 0.67 H new ATOM 0 HG SER A 332 -0.717 3.094 15.192 1.00 1.66 H new ATOM 625 N GLY A 333 -2.512 -0.330 11.091 1.00 0.41 N ATOM 626 CA GLY A 333 -3.392 -1.415 10.723 1.00 0.34 C ATOM 627 C GLY A 333 -3.162 -1.854 9.301 1.00 0.36 C ATOM 628 O GLY A 333 -2.177 -1.449 8.676 1.00 0.46 O ATOM 0 H GLY A 333 -1.932 0.024 10.330 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.233 -2.258 11.395 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.429 -1.101 10.845 1.00 0.34 H new ATOM 632 N THR A 334 -4.069 -2.667 8.789 1.00 0.33 N ATOM 633 CA THR A 334 -3.991 -3.135 7.416 1.00 0.34 C ATOM 634 C THR A 334 -4.176 -1.979 6.447 1.00 0.29 C ATOM 635 O THR A 334 -5.252 -1.383 6.370 1.00 0.35 O ATOM 636 CB THR A 334 -5.046 -4.216 7.135 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.293 -3.856 7.747 1.00 0.58 O ATOM 638 CG2 THR A 334 -4.585 -5.569 7.649 1.00 0.48 C ATOM 0 H THR A 334 -4.874 -3.019 9.308 1.00 0.33 H new ATOM 0 HA THR A 334 -3.002 -3.570 7.273 1.00 0.34 H new ATOM 0 HB THR A 334 -5.184 -4.289 6.056 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.486 -2.912 7.566 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.349 -6.318 7.438 1.00 0.48 H new ATOM 0 HG22 THR A 334 -3.656 -5.849 7.153 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.419 -5.512 8.725 1.00 0.48 H new ATOM 646 N TRP A 335 -3.119 -1.664 5.724 1.00 0.23 N ATOM 647 CA TRP A 335 -3.149 -0.566 4.777 1.00 0.20 C ATOM 648 C TRP A 335 -3.581 -1.080 3.408 1.00 0.17 C ATOM 649 O TRP A 335 -3.296 -2.224 3.053 1.00 0.18 O ATOM 650 CB TRP A 335 -1.778 0.113 4.697 1.00 0.21 C ATOM 651 CG TRP A 335 -1.769 1.309 3.802 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.187 2.567 4.114 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.330 1.353 2.444 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.040 3.394 3.029 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.516 2.671 1.989 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.799 0.408 1.572 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.188 3.061 0.694 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.476 0.794 0.290 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.673 2.111 -0.140 1.00 0.29 C ATOM 0 H TRP A 335 -2.226 -2.154 5.775 1.00 0.23 H new ATOM 0 HA TRP A 335 -3.871 0.177 5.116 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.469 0.413 5.698 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.043 -0.607 4.339 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.577 2.869 5.075 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.281 4.385 3.001 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.643 -0.611 1.895 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.335 4.078 0.361 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 -0.064 0.068 -0.395 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.412 2.381 -1.153 1.00 0.29 H new ATOM 670 N ARG A 336 -4.268 -0.236 2.649 1.00 0.18 N ATOM 671 CA ARG A 336 -4.790 -0.623 1.347 1.00 0.19 C ATOM 672 C ARG A 336 -4.415 0.407 0.290 1.00 0.21 C ATOM 673 O ARG A 336 -4.620 1.603 0.482 1.00 0.27 O ATOM 674 CB ARG A 336 -6.305 -0.788 1.428 1.00 0.28 C ATOM 675 CG ARG A 336 -6.707 -2.027 2.196 1.00 0.43 C ATOM 676 CD ARG A 336 -8.175 -2.030 2.561 1.00 0.63 C ATOM 677 NE ARG A 336 -8.504 -3.190 3.391 1.00 1.09 N ATOM 678 CZ ARG A 336 -9.078 -3.113 4.594 1.00 1.55 C ATOM 679 NH1 ARG A 336 -9.518 -1.948 5.059 1.00 1.85 N ATOM 680 NH2 ARG A 336 -9.227 -4.205 5.332 1.00 1.99 N ATOM 0 H ARG A 336 -4.477 0.726 2.916 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.347 -1.576 1.057 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.739 0.090 1.906 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.717 -0.838 0.420 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.483 -2.910 1.598 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.110 -2.097 3.105 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.423 -1.113 3.096 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.779 -2.043 1.654 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.280 -4.116 3.027 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -9.418 -1.104 4.496 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -9.955 -1.899 5.979 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -8.903 -5.106 4.981 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -9.666 -4.144 6.251 1.00 1.99 H new ATOM 694 N CYS A 337 -3.856 -0.066 -0.818 1.00 0.24 N ATOM 695 CA CYS A 337 -3.451 0.813 -1.909 1.00 0.32 C ATOM 696 C CYS A 337 -4.670 1.335 -2.661 1.00 0.40 C ATOM 697 O CYS A 337 -5.794 0.889 -2.407 1.00 0.37 O ATOM 698 CB CYS A 337 -2.520 0.065 -2.864 1.00 0.37 C ATOM 699 SG CYS A 337 -3.223 -1.475 -3.539 1.00 0.63 S ATOM 0 H CYS A 337 -3.673 -1.055 -0.985 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.918 1.666 -1.488 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -2.259 0.725 -3.691 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.594 -0.171 -2.340 1.00 0.37 H new ATOM 0 HG CYS A 337 -4.140 -1.923 -2.733 1.00 0.63 H new ATOM 704 N SER A 338 -4.450 2.265 -3.583 1.00 0.53 N ATOM 705 CA SER A 338 -5.530 2.853 -4.367 1.00 0.63 C ATOM 706 C SER A 338 -6.394 1.767 -5.014 1.00 0.62 C ATOM 707 O SER A 338 -7.626 1.842 -4.993 1.00 0.63 O ATOM 708 CB SER A 338 -4.933 3.764 -5.439 1.00 0.81 C ATOM 709 OG SER A 338 -3.912 4.585 -4.890 1.00 1.47 O ATOM 0 H SER A 338 -3.525 2.631 -3.807 1.00 0.53 H new ATOM 0 HA SER A 338 -6.170 3.436 -3.705 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.524 3.160 -6.250 1.00 0.81 H new ATOM 0 HB3 SER A 338 -5.716 4.388 -5.870 1.00 0.81 H new ATOM 0 HG SER A 338 -3.541 5.159 -5.592 1.00 1.47 H new ATOM 715 N SER A 339 -5.731 0.746 -5.549 1.00 0.64 N ATOM 716 CA SER A 339 -6.393 -0.369 -6.211 1.00 0.69 C ATOM 717 C SER A 339 -7.428 -1.026 -5.293 1.00 0.59 C ATOM 718 O SER A 339 -8.538 -1.341 -5.717 1.00 0.63 O ATOM 719 CB SER A 339 -5.340 -1.395 -6.625 1.00 0.79 C ATOM 720 OG SER A 339 -4.171 -0.745 -7.097 1.00 1.67 O ATOM 0 H SER A 339 -4.714 0.670 -5.534 1.00 0.64 H new ATOM 0 HA SER A 339 -6.918 0.007 -7.089 1.00 0.69 H new ATOM 0 HB2 SER A 339 -5.091 -2.032 -5.776 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.742 -2.043 -7.403 1.00 0.79 H new ATOM 0 HG SER A 339 -3.506 -1.416 -7.357 1.00 1.67 H new ATOM 726 N CYS A 340 -7.050 -1.218 -4.036 1.00 0.51 N ATOM 727 CA CYS A 340 -7.920 -1.849 -3.049 1.00 0.48 C ATOM 728 C CYS A 340 -9.139 -0.982 -2.758 1.00 0.48 C ATOM 729 O CYS A 340 -10.263 -1.478 -2.676 1.00 0.57 O ATOM 730 CB CYS A 340 -7.145 -2.115 -1.756 1.00 0.45 C ATOM 731 SG CYS A 340 -5.829 -3.363 -1.920 1.00 0.55 S ATOM 0 H CYS A 340 -6.138 -0.943 -3.672 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.267 -2.797 -3.460 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.703 -1.180 -1.411 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.845 -2.440 -0.986 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.917 -3.153 -1.018 1.00 0.55 H new ATOM 736 N LEU A 341 -8.914 0.319 -2.626 1.00 0.48 N ATOM 737 CA LEU A 341 -9.974 1.242 -2.252 1.00 0.59 C ATOM 738 C LEU A 341 -10.945 1.451 -3.409 1.00 0.69 C ATOM 739 O LEU A 341 -12.159 1.566 -3.207 1.00 0.85 O ATOM 740 CB LEU A 341 -9.372 2.581 -1.820 1.00 0.66 C ATOM 741 CG LEU A 341 -8.340 2.493 -0.692 1.00 0.62 C ATOM 742 CD1 LEU A 341 -7.790 3.871 -0.364 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.950 1.853 0.546 1.00 0.65 C ATOM 0 H LEU A 341 -8.005 0.758 -2.773 1.00 0.48 H new ATOM 0 HA LEU A 341 -10.527 0.812 -1.417 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.902 3.047 -2.686 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -10.180 3.240 -1.502 1.00 0.66 H new ATOM 0 HG LEU A 341 -7.516 1.865 -1.031 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -7.058 3.789 0.440 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -7.312 4.292 -1.248 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -8.605 4.522 -0.048 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -8.200 1.800 1.335 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.794 2.452 0.887 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -9.294 0.847 0.304 1.00 0.65 H new ATOM 957 N ALA B 1 0.532 -1.278 9.112 1.00 0.29 N ATOM 958 CA ALA B 1 0.898 -1.358 7.681 1.00 0.21 C ATOM 959 C ALA B 1 2.131 -2.235 7.508 1.00 0.20 C ATOM 960 O ALA B 1 2.939 -2.363 8.427 1.00 0.28 O ATOM 961 CB ALA B 1 1.133 0.039 7.123 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.468 -1.538 9.230 1.00 0.29 H new ATOM 0 H2 ALA B 1 1.127 -1.932 9.660 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.679 -0.307 9.454 1.00 0.29 H new ATOM 0 HA ALA B 1 0.078 -1.811 7.123 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.402 -0.031 6.069 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.223 0.630 7.227 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.942 0.519 7.673 1.00 0.21 H new ATOM 969 N ARG B 2 2.273 -2.844 6.335 1.00 0.18 N ATOM 970 CA ARG B 2 3.373 -3.767 6.083 1.00 0.19 C ATOM 971 C ARG B 2 4.632 -2.986 5.712 1.00 0.23 C ATOM 972 O ARG B 2 5.049 -2.965 4.557 1.00 0.61 O ATOM 973 CB ARG B 2 2.989 -4.740 4.962 1.00 0.21 C ATOM 974 CG ARG B 2 3.849 -5.989 4.905 1.00 0.24 C ATOM 975 CD ARG B 2 3.445 -6.906 3.758 1.00 0.33 C ATOM 976 NE ARG B 2 1.993 -7.075 3.640 1.00 0.32 N ATOM 977 CZ ARG B 2 1.241 -7.803 4.474 1.00 0.44 C ATOM 978 NH1 ARG B 2 1.781 -8.380 5.541 1.00 0.54 N ATOM 979 NH2 ARG B 2 -0.057 -7.942 4.242 1.00 0.69 N ATOM 0 H ARG B 2 1.641 -2.715 5.545 1.00 0.18 H new ATOM 0 HA ARG B 2 3.577 -4.342 6.986 1.00 0.19 H new ATOM 0 HB2 ARG B 2 1.948 -5.034 5.092 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.057 -4.221 4.006 1.00 0.21 H new ATOM 0 HG2 ARG B 2 4.895 -5.704 4.791 1.00 0.24 H new ATOM 0 HG3 ARG B 2 3.767 -6.530 5.848 1.00 0.24 H new ATOM 0 HD2 ARG B 2 3.835 -6.502 2.824 1.00 0.33 H new ATOM 0 HD3 ARG B 2 3.908 -7.882 3.901 1.00 0.33 H new ATOM 0 HE ARG B 2 1.523 -6.604 2.867 1.00 0.32 H new ATOM 0 HH11 ARG B 2 2.777 -8.270 5.731 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.200 -8.933 6.171 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.481 -7.495 3.429 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.632 -8.496 4.876 1.00 0.69 H new ATOM 993 N THR B 3 5.221 -2.330 6.697 1.00 0.29 N ATOM 994 CA THR B 3 6.341 -1.433 6.460 1.00 0.30 C ATOM 995 C THR B 3 7.653 -2.177 6.242 1.00 0.31 C ATOM 996 O THR B 3 7.857 -3.273 6.766 1.00 0.38 O ATOM 997 CB THR B 3 6.502 -0.452 7.631 1.00 0.33 C ATOM 998 OG1 THR B 3 6.383 -1.153 8.876 1.00 0.95 O ATOM 999 CG2 THR B 3 5.454 0.642 7.555 1.00 0.70 C ATOM 0 H THR B 3 4.940 -2.402 7.675 1.00 0.29 H new ATOM 0 HA THR B 3 6.112 -0.887 5.545 1.00 0.30 H new ATOM 0 HB THR B 3 7.490 0.005 7.568 1.00 0.33 H new ATOM 0 HG1 THR B 3 6.488 -0.522 9.618 1.00 0.95 H new ATOM 0 HG21 THR B 3 5.583 1.328 8.392 1.00 0.70 H new ATOM 0 HG22 THR B 3 5.565 1.188 6.618 1.00 0.70 H new ATOM 0 HG23 THR B 3 4.460 0.197 7.600 1.00 0.70 H new ATOM 1007 N LYS B 4 8.534 -1.566 5.459 1.00 0.28 N ATOM 1008 CA LYS B 4 9.858 -2.112 5.200 1.00 0.30 C ATOM 1009 C LYS B 4 10.879 -0.987 5.208 1.00 0.34 C ATOM 1010 O LYS B 4 10.529 0.177 5.011 1.00 0.37 O ATOM 1011 CB LYS B 4 9.913 -2.816 3.842 1.00 0.30 C ATOM 1012 CG LYS B 4 8.846 -3.875 3.641 1.00 0.34 C ATOM 1013 CD LYS B 4 8.983 -4.547 2.287 1.00 0.40 C ATOM 1014 CE LYS B 4 10.281 -5.334 2.172 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.332 -6.129 0.920 1.00 0.75 N ATOM 0 H LYS B 4 8.350 -0.680 4.987 1.00 0.28 H new ATOM 0 HA LYS B 4 10.082 -2.839 5.981 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.818 -2.068 3.055 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.893 -3.279 3.726 1.00 0.30 H new ATOM 0 HG2 LYS B 4 8.921 -4.623 4.430 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.859 -3.420 3.725 1.00 0.34 H new ATOM 0 HD2 LYS B 4 8.138 -5.216 2.127 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.945 -3.792 1.502 1.00 0.40 H new ATOM 0 HE2 LYS B 4 11.127 -4.647 2.202 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.380 -5.999 3.030 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 10.594 -7.111 1.143 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 9.399 -6.115 0.462 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 11.040 -5.719 0.277 1.00 0.75 H new