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 39:sc= -3.22! USER MOD Set 1.2: A 314 CYS SG : rot -166:sc= -2.94! USER MOD Set 1.3: A 337 CYS SG : rot -59:sc= 2.66 USER MOD Set 1.4: A 340 CYS SG : rot 166:sc= 2.08 USER MOD Set 2.1: A 299 CYS SG : rot -172:sc= -4.59! USER MOD Set 2.2: A 302 CYS SG : rot -114:sc= -1.19 USER MOD Set 2.3: A 319 HIS : no HD1:sc= 0.00545 K(o=-8.5,f=-14!) USER MOD Set 2.4: A 322 CYS SG : rot 149:sc= -2.76! USER MOD Set 3.1: A 295 ASN : amide:sc= -2.49! C(o=-2.2!,f=-3.9!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 137:sc= 0.251 (180deg=-0.0484) USER MOD Single : A 310 CYS SG : rot 41:sc= -0.154 USER MOD Single : A 324 SER OG : rot 48:sc= 0.0145 USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 334 THR OG1 : rot 180:sc= 0.0482 USER MOD Single : A 338 SER OG : rot 180:sc= 0.00199 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -137:sc= 1.34 (180deg=0.436) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.461 -8.944 0.446 1.00 0.40 N ATOM 87 CA ASN A 295 6.320 -7.520 0.186 1.00 0.28 C ATOM 88 C ASN A 295 7.415 -7.074 -0.763 1.00 0.27 C ATOM 89 O ASN A 295 8.579 -7.445 -0.597 1.00 0.33 O ATOM 90 CB ASN A 295 6.359 -6.708 1.493 1.00 0.26 C ATOM 91 CG ASN A 295 7.303 -7.262 2.556 1.00 0.37 C ATOM 92 OD1 ASN A 295 7.024 -7.158 3.749 1.00 1.07 O ATOM 93 ND2 ASN A 295 8.439 -7.811 2.148 1.00 1.25 N ATOM 0 HA ASN A 295 5.349 -7.339 -0.276 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.654 -5.685 1.261 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.352 -6.663 1.908 1.00 0.26 H new ATOM 0 HD21 ASN A 295 9.110 -8.162 2.831 1.00 1.25 H new ATOM 0 HD22 ASN A 295 8.641 -7.883 1.151 1.00 1.25 H new ATOM 100 N GLU A 296 7.035 -6.291 -1.760 1.00 0.26 N ATOM 101 CA GLU A 296 7.961 -5.894 -2.810 1.00 0.31 C ATOM 102 C GLU A 296 8.994 -4.921 -2.264 1.00 0.23 C ATOM 103 O GLU A 296 8.680 -4.055 -1.447 1.00 0.31 O ATOM 104 CB GLU A 296 7.202 -5.293 -3.998 1.00 0.47 C ATOM 105 CG GLU A 296 6.176 -6.251 -4.592 1.00 0.63 C ATOM 106 CD GLU A 296 5.540 -5.739 -5.870 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.068 -4.584 -5.894 1.00 1.11 O ATOM 108 OE2 GLU A 296 5.511 -6.496 -6.867 1.00 0.98 O ATOM 0 H GLU A 296 6.092 -5.917 -1.865 1.00 0.26 H new ATOM 0 HA GLU A 296 8.488 -6.779 -3.166 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.698 -4.382 -3.677 1.00 0.47 H new ATOM 0 HB3 GLU A 296 7.915 -5.007 -4.771 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.658 -7.208 -4.793 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.394 -6.436 -3.855 1.00 0.63 H new ATOM 115 N ASP A 297 10.232 -5.081 -2.706 1.00 0.22 N ATOM 116 CA ASP A 297 11.340 -4.305 -2.164 1.00 0.20 C ATOM 117 C ASP A 297 11.556 -3.043 -2.977 1.00 0.19 C ATOM 118 O ASP A 297 12.503 -2.293 -2.740 1.00 0.30 O ATOM 119 CB ASP A 297 12.632 -5.120 -2.150 1.00 0.28 C ATOM 120 CG ASP A 297 12.456 -6.504 -1.555 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.535 -6.641 -0.318 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.243 -7.468 -2.324 1.00 0.49 O ATOM 0 H ASP A 297 10.496 -5.740 -3.438 1.00 0.22 H new ATOM 0 HA ASP A 297 11.080 -4.038 -1.140 1.00 0.20 H new ATOM 0 HB2 ASP A 297 13.006 -5.214 -3.169 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.389 -4.580 -1.581 1.00 0.28 H new ATOM 127 N GLU A 298 10.673 -2.804 -3.929 1.00 0.21 N ATOM 128 CA GLU A 298 10.740 -1.609 -4.744 1.00 0.25 C ATOM 129 C GLU A 298 9.350 -1.019 -4.909 1.00 0.25 C ATOM 130 O GLU A 298 8.381 -1.729 -5.167 1.00 0.40 O ATOM 131 CB GLU A 298 11.418 -1.877 -6.097 1.00 0.42 C ATOM 132 CG GLU A 298 11.266 -3.298 -6.631 1.00 0.89 C ATOM 133 CD GLU A 298 9.923 -3.564 -7.275 1.00 1.81 C ATOM 134 OE1 GLU A 298 9.519 -2.781 -8.157 1.00 2.25 O ATOM 135 OE2 GLU A 298 9.288 -4.586 -6.938 1.00 2.53 O ATOM 0 H GLU A 298 9.898 -3.426 -4.156 1.00 0.21 H new ATOM 0 HA GLU A 298 11.364 -0.876 -4.233 1.00 0.25 H new ATOM 0 HB2 GLU A 298 11.010 -1.184 -6.833 1.00 0.42 H new ATOM 0 HB3 GLU A 298 12.481 -1.653 -6.003 1.00 0.42 H new ATOM 0 HG2 GLU A 298 12.053 -3.489 -7.360 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.412 -4.002 -5.812 1.00 0.89 H new ATOM 142 N CYS A 299 9.275 0.285 -4.713 1.00 0.18 N ATOM 143 CA CYS A 299 8.007 0.997 -4.666 1.00 0.17 C ATOM 144 C CYS A 299 7.256 0.918 -5.990 1.00 0.18 C ATOM 145 O CYS A 299 7.839 1.077 -7.060 1.00 0.21 O ATOM 146 CB CYS A 299 8.268 2.456 -4.305 1.00 0.17 C ATOM 147 SG CYS A 299 6.780 3.505 -4.274 1.00 0.17 S ATOM 0 H CYS A 299 10.091 0.882 -4.582 1.00 0.18 H new ATOM 0 HA CYS A 299 7.381 0.524 -3.909 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.745 2.495 -3.326 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.976 2.873 -5.021 1.00 0.17 H new ATOM 0 HG CYS A 299 7.129 4.748 -4.123 1.00 0.17 H new ATOM 152 N ALA A 300 5.947 0.702 -5.892 1.00 0.21 N ATOM 153 CA ALA A 300 5.067 0.638 -7.056 1.00 0.26 C ATOM 154 C ALA A 300 4.991 1.985 -7.772 1.00 0.26 C ATOM 155 O ALA A 300 4.547 2.068 -8.915 1.00 0.31 O ATOM 156 CB ALA A 300 3.679 0.193 -6.630 1.00 0.31 C ATOM 0 H ALA A 300 5.466 0.566 -5.003 1.00 0.21 H new ATOM 0 HA ALA A 300 5.482 -0.088 -7.755 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.028 0.147 -7.503 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.738 -0.793 -6.170 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.273 0.905 -5.911 1.00 0.31 H new ATOM 162 N VAL A 301 5.411 3.035 -7.077 1.00 0.22 N ATOM 163 CA VAL A 301 5.422 4.379 -7.639 1.00 0.23 C ATOM 164 C VAL A 301 6.661 4.609 -8.508 1.00 0.25 C ATOM 165 O VAL A 301 6.566 4.665 -9.733 1.00 0.31 O ATOM 166 CB VAL A 301 5.366 5.457 -6.531 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.461 6.854 -7.120 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.096 5.320 -5.703 1.00 0.22 C ATOM 0 H VAL A 301 5.751 2.980 -6.117 1.00 0.22 H new ATOM 0 HA VAL A 301 4.531 4.467 -8.261 1.00 0.23 H new ATOM 0 HB VAL A 301 6.224 5.302 -5.877 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.419 7.591 -6.318 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.402 6.958 -7.659 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.630 7.017 -7.806 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.080 6.089 -4.931 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.226 5.437 -6.349 1.00 0.22 H new ATOM 0 HG23 VAL A 301 4.071 4.336 -5.235 1.00 0.22 H new ATOM 178 N CYS A 302 7.824 4.705 -7.873 1.00 0.25 N ATOM 179 CA CYS A 302 9.036 5.133 -8.569 1.00 0.31 C ATOM 180 C CYS A 302 10.015 3.986 -8.785 1.00 0.29 C ATOM 181 O CYS A 302 11.070 4.172 -9.386 1.00 0.33 O ATOM 182 CB CYS A 302 9.713 6.247 -7.778 1.00 0.34 C ATOM 183 SG CYS A 302 10.083 5.793 -6.053 1.00 0.29 S ATOM 0 H CYS A 302 7.955 4.494 -6.884 1.00 0.25 H new ATOM 0 HA CYS A 302 8.739 5.496 -9.553 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.640 6.525 -8.279 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.071 7.128 -7.784 1.00 0.34 H new ATOM 0 HG CYS A 302 9.364 6.519 -5.249 1.00 0.29 H new ATOM 188 N ARG A 303 9.654 2.804 -8.295 1.00 0.27 N ATOM 189 CA ARG A 303 10.480 1.601 -8.437 1.00 0.30 C ATOM 190 C ARG A 303 11.826 1.745 -7.748 1.00 0.26 C ATOM 191 O ARG A 303 12.804 1.089 -8.107 1.00 0.29 O ATOM 192 CB ARG A 303 10.647 1.230 -9.912 1.00 0.41 C ATOM 193 CG ARG A 303 9.329 0.870 -10.566 1.00 0.54 C ATOM 194 CD ARG A 303 8.695 -0.319 -9.865 1.00 0.66 C ATOM 195 NE ARG A 303 7.275 -0.464 -10.175 1.00 1.24 N ATOM 196 CZ ARG A 303 6.503 -1.409 -9.636 1.00 1.48 C ATOM 197 NH1 ARG A 303 7.016 -2.271 -8.769 1.00 1.13 N ATOM 198 NH2 ARG A 303 5.214 -1.484 -9.939 1.00 2.38 N ATOM 0 H ARG A 303 8.782 2.649 -7.788 1.00 0.27 H new ATOM 0 HA ARG A 303 9.957 0.786 -7.936 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.099 2.066 -10.446 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.334 0.388 -9.997 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.653 1.724 -10.530 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.490 0.636 -11.618 1.00 0.54 H new ATOM 0 HD2 ARG A 303 9.221 -1.229 -10.154 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.818 -0.209 -8.788 1.00 0.66 H new ATOM 0 HE ARG A 303 6.853 0.189 -10.836 1.00 1.24 H new ATOM 0 HH11 ARG A 303 8.002 -2.212 -8.514 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.425 -2.993 -8.357 1.00 1.13 H new ATOM 0 HH21 ARG A 303 4.803 -0.815 -10.590 1.00 2.38 H new ATOM 0 HH22 ARG A 303 4.633 -2.211 -9.521 1.00 2.38 H new ATOM 212 N ASP A 304 11.852 2.581 -6.732 1.00 0.24 N ATOM 213 CA ASP A 304 13.023 2.745 -5.907 1.00 0.27 C ATOM 214 C ASP A 304 12.801 2.037 -4.577 1.00 0.24 C ATOM 215 O ASP A 304 11.715 1.512 -4.329 1.00 0.31 O ATOM 216 CB ASP A 304 13.309 4.221 -5.689 1.00 0.34 C ATOM 217 CG ASP A 304 14.014 4.869 -6.870 1.00 0.77 C ATOM 218 OD1 ASP A 304 14.599 4.138 -7.697 1.00 1.21 O ATOM 219 OD2 ASP A 304 13.997 6.116 -6.973 1.00 1.54 O ATOM 0 H ASP A 304 11.061 3.164 -6.457 1.00 0.24 H new ATOM 0 HA ASP A 304 13.886 2.304 -6.406 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.371 4.744 -5.501 1.00 0.34 H new ATOM 0 HB3 ASP A 304 13.924 4.339 -4.797 1.00 0.34 H new ATOM 224 N GLY A 305 13.811 2.029 -3.723 1.00 0.27 N ATOM 225 CA GLY A 305 13.699 1.308 -2.470 1.00 0.31 C ATOM 226 C GLY A 305 13.809 2.234 -1.285 1.00 0.35 C ATOM 227 O GLY A 305 13.835 3.451 -1.456 1.00 0.70 O ATOM 0 H GLY A 305 14.701 2.504 -3.871 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.744 0.784 -2.435 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.481 0.550 -2.414 1.00 0.31 H new ATOM 231 N GLY A 306 13.863 1.675 -0.088 1.00 0.33 N ATOM 232 CA GLY A 306 14.034 2.482 1.097 1.00 0.35 C ATOM 233 C GLY A 306 12.901 2.331 2.085 1.00 0.34 C ATOM 234 O GLY A 306 12.574 1.220 2.509 1.00 0.40 O ATOM 0 H GLY A 306 13.791 0.672 0.083 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.971 2.209 1.583 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.118 3.529 0.807 1.00 0.35 H new ATOM 238 N GLU A 307 12.312 3.457 2.453 1.00 0.37 N ATOM 239 CA GLU A 307 11.228 3.489 3.425 1.00 0.42 C ATOM 240 C GLU A 307 9.919 3.071 2.767 1.00 0.33 C ATOM 241 O GLU A 307 9.136 3.908 2.316 1.00 0.39 O ATOM 242 CB GLU A 307 11.111 4.891 4.024 1.00 0.59 C ATOM 243 CG GLU A 307 12.466 5.491 4.374 1.00 0.74 C ATOM 244 CD GLU A 307 12.369 6.787 5.147 1.00 1.17 C ATOM 245 OE1 GLU A 307 11.726 7.737 4.659 1.00 1.91 O ATOM 246 OE2 GLU A 307 12.952 6.859 6.249 1.00 1.51 O ATOM 0 H GLU A 307 12.570 4.374 2.088 1.00 0.37 H new ATOM 0 HA GLU A 307 11.445 2.785 4.228 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.600 5.544 3.316 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.493 4.849 4.921 1.00 0.59 H new ATOM 0 HG2 GLU A 307 13.034 4.769 4.960 1.00 0.74 H new ATOM 0 HG3 GLU A 307 13.026 5.666 3.455 1.00 0.74 H new ATOM 253 N LEU A 308 9.697 1.768 2.717 1.00 0.24 N ATOM 254 CA LEU A 308 8.555 1.209 2.015 1.00 0.16 C ATOM 255 C LEU A 308 7.420 0.868 2.967 1.00 0.15 C ATOM 256 O LEU A 308 7.638 0.366 4.069 1.00 0.21 O ATOM 257 CB LEU A 308 8.966 -0.052 1.264 1.00 0.16 C ATOM 258 CG LEU A 308 10.004 0.142 0.165 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.550 -1.203 -0.270 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.398 0.870 -1.023 1.00 0.14 C ATOM 0 H LEU A 308 10.299 1.073 3.159 1.00 0.24 H new ATOM 0 HA LEU A 308 8.204 1.966 1.314 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.357 -0.771 1.984 1.00 0.16 H new ATOM 0 HB3 LEU A 308 8.074 -0.496 0.822 1.00 0.16 H new ATOM 0 HG LEU A 308 10.819 0.749 0.559 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.291 -1.058 -1.056 1.00 0.18 H new ATOM 0 HD12 LEU A 308 11.016 -1.699 0.581 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.736 -1.821 -0.649 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.156 0.998 -1.796 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.568 0.287 -1.422 1.00 0.14 H new ATOM 0 HD23 LEU A 308 9.036 1.847 -0.705 1.00 0.14 H new ATOM 272 N ILE A 309 6.212 1.132 2.517 1.00 0.12 N ATOM 273 CA ILE A 309 5.012 0.736 3.220 1.00 0.12 C ATOM 274 C ILE A 309 4.151 -0.102 2.283 1.00 0.11 C ATOM 275 O ILE A 309 3.803 0.325 1.186 1.00 0.15 O ATOM 276 CB ILE A 309 4.227 1.959 3.751 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.919 1.513 4.411 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.964 2.970 2.642 1.00 0.14 C ATOM 279 CD1 ILE A 309 2.161 2.645 5.060 1.00 0.21 C ATOM 0 H ILE A 309 6.034 1.632 1.646 1.00 0.12 H new ATOM 0 HA ILE A 309 5.291 0.144 4.092 1.00 0.12 H new ATOM 0 HB ILE A 309 4.839 2.452 4.506 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.284 1.043 3.661 1.00 0.15 H new ATOM 0 HG13 ILE A 309 3.139 0.755 5.162 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.411 3.818 3.046 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.913 3.317 2.234 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.380 2.499 1.851 1.00 0.14 H new ATOM 0 HD11 ILE A 309 1.245 2.260 5.508 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.779 3.101 5.833 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.910 3.393 4.308 1.00 0.21 H new ATOM 291 N CYS A 310 3.832 -1.302 2.713 1.00 0.12 N ATOM 292 CA CYS A 310 3.195 -2.279 1.859 1.00 0.12 C ATOM 293 C CYS A 310 1.772 -2.539 2.322 1.00 0.11 C ATOM 294 O CYS A 310 1.474 -2.515 3.523 1.00 0.12 O ATOM 295 CB CYS A 310 4.012 -3.576 1.872 1.00 0.14 C ATOM 296 SG CYS A 310 3.331 -4.908 0.857 1.00 1.36 S ATOM 0 H CYS A 310 4.007 -1.628 3.664 1.00 0.12 H new ATOM 0 HA CYS A 310 3.154 -1.894 0.840 1.00 0.12 H new ATOM 0 HB2 CYS A 310 5.023 -3.356 1.528 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.094 -3.927 2.901 1.00 0.14 H new ATOM 0 HG CYS A 310 2.887 -4.417 -0.262 1.00 1.36 H new ATOM 302 N CYS A 311 0.894 -2.764 1.361 1.00 0.11 N ATOM 303 CA CYS A 311 -0.497 -3.059 1.644 1.00 0.12 C ATOM 304 C CYS A 311 -0.658 -4.476 2.169 1.00 0.14 C ATOM 305 O CYS A 311 0.145 -5.361 1.858 1.00 0.17 O ATOM 306 CB CYS A 311 -1.339 -2.863 0.385 1.00 0.16 C ATOM 307 SG CYS A 311 -3.068 -3.427 0.523 1.00 0.20 S ATOM 0 H CYS A 311 1.125 -2.747 0.368 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.843 -2.371 2.416 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.337 -1.804 0.125 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.863 -3.394 -0.439 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.529 -3.128 1.701 1.00 0.20 H new ATOM 312 N ASP A 312 -1.669 -4.684 2.990 1.00 0.19 N ATOM 313 CA ASP A 312 -1.974 -6.017 3.484 1.00 0.26 C ATOM 314 C ASP A 312 -2.288 -6.959 2.324 1.00 0.27 C ATOM 315 O ASP A 312 -1.525 -7.881 2.037 1.00 0.31 O ATOM 316 CB ASP A 312 -3.124 -6.007 4.488 1.00 0.35 C ATOM 317 CG ASP A 312 -3.261 -7.348 5.183 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.344 -7.716 5.952 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.277 -8.038 4.971 1.00 0.64 O ATOM 0 H ASP A 312 -2.292 -3.951 3.329 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.088 -6.379 4.006 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -2.955 -5.226 5.230 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.055 -5.764 3.976 1.00 0.35 H new ATOM 324 N GLY A 313 -3.401 -6.701 1.650 1.00 0.29 N ATOM 325 CA GLY A 313 -3.892 -7.602 0.621 1.00 0.37 C ATOM 326 C GLY A 313 -3.072 -7.620 -0.665 1.00 0.28 C ATOM 327 O GLY A 313 -3.275 -8.493 -1.505 1.00 0.31 O ATOM 0 H GLY A 313 -3.980 -5.874 1.799 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.923 -8.612 1.029 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.918 -7.326 0.376 1.00 0.37 H new ATOM 331 N CYS A 314 -2.147 -6.684 -0.840 1.00 0.25 N ATOM 332 CA CYS A 314 -1.357 -6.648 -2.071 1.00 0.24 C ATOM 333 C CYS A 314 0.123 -6.440 -1.759 1.00 0.18 C ATOM 334 O CYS A 314 0.484 -5.600 -0.937 1.00 0.17 O ATOM 335 CB CYS A 314 -1.869 -5.570 -3.039 1.00 0.35 C ATOM 336 SG CYS A 314 -1.390 -3.867 -2.615 1.00 1.34 S ATOM 0 H CYS A 314 -1.926 -5.953 -0.163 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.471 -7.613 -2.564 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.501 -5.797 -4.040 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -2.957 -5.626 -3.079 1.00 0.35 H new ATOM 0 HG CYS A 314 -2.110 -3.030 -3.301 1.00 1.34 H new ATOM 341 N PRO A 315 0.996 -7.238 -2.404 1.00 0.22 N ATOM 342 CA PRO A 315 2.447 -7.248 -2.138 1.00 0.23 C ATOM 343 C PRO A 315 3.148 -5.927 -2.463 1.00 0.19 C ATOM 344 O PRO A 315 4.312 -5.742 -2.109 1.00 0.22 O ATOM 345 CB PRO A 315 2.970 -8.354 -3.059 1.00 0.33 C ATOM 346 CG PRO A 315 1.940 -8.497 -4.121 1.00 0.52 C ATOM 347 CD PRO A 315 0.630 -8.204 -3.455 1.00 0.31 C ATOM 0 HA PRO A 315 2.643 -7.406 -1.077 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.938 -8.088 -3.483 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.106 -9.288 -2.514 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.125 -7.805 -4.942 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.949 -9.502 -4.543 1.00 0.52 H new ATOM 0 HD2 PRO A 315 -0.092 -7.784 -4.155 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.181 -9.104 -3.036 1.00 0.31 H new ATOM 355 N ARG A 316 2.445 -5.016 -3.132 1.00 0.18 N ATOM 356 CA ARG A 316 3.030 -3.736 -3.520 1.00 0.18 C ATOM 357 C ARG A 316 3.438 -2.921 -2.302 1.00 0.14 C ATOM 358 O ARG A 316 2.708 -2.856 -1.308 1.00 0.17 O ATOM 359 CB ARG A 316 2.063 -2.904 -4.367 1.00 0.22 C ATOM 360 CG ARG A 316 1.824 -3.444 -5.762 1.00 0.32 C ATOM 361 CD ARG A 316 1.136 -2.404 -6.633 1.00 0.39 C ATOM 362 NE ARG A 316 0.783 -2.926 -7.952 1.00 0.67 N ATOM 363 CZ ARG A 316 0.999 -2.276 -9.094 1.00 0.87 C ATOM 364 NH1 ARG A 316 1.560 -1.069 -9.088 1.00 1.30 N ATOM 365 NH2 ARG A 316 0.643 -2.823 -10.246 1.00 1.11 N ATOM 0 H ARG A 316 1.473 -5.140 -3.416 1.00 0.18 H new ATOM 0 HA ARG A 316 3.914 -3.970 -4.114 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.107 -2.841 -3.847 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.451 -1.888 -4.446 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.774 -3.732 -6.213 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.211 -4.343 -5.709 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.234 -2.053 -6.131 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.792 -1.541 -6.750 1.00 0.39 H new ATOM 0 HE ARG A 316 0.344 -3.845 -8.001 1.00 0.67 H new ATOM 0 HH11 ARG A 316 1.828 -0.635 -8.204 1.00 1.30 H new ATOM 0 HH12 ARG A 316 1.722 -0.578 -9.967 1.00 1.30 H new ATOM 0 HH21 ARG A 316 0.203 -3.743 -10.259 1.00 1.11 H new ATOM 0 HH22 ARG A 316 0.809 -2.324 -11.120 1.00 1.11 H new ATOM 379 N ALA A 317 4.599 -2.298 -2.389 1.00 0.12 N ATOM 380 CA ALA A 317 5.074 -1.415 -1.346 1.00 0.11 C ATOM 381 C ALA A 317 5.315 -0.033 -1.935 1.00 0.10 C ATOM 382 O ALA A 317 5.628 0.101 -3.116 1.00 0.14 O ATOM 383 CB ALA A 317 6.340 -1.964 -0.701 1.00 0.14 C ATOM 0 H ALA A 317 5.235 -2.391 -3.181 1.00 0.12 H new ATOM 0 HA ALA A 317 4.318 -1.344 -0.564 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.676 -1.281 0.080 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.132 -2.941 -0.264 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.119 -2.063 -1.456 1.00 0.14 H new ATOM 389 N PHE A 318 5.144 0.990 -1.122 1.00 0.11 N ATOM 390 CA PHE A 318 5.215 2.361 -1.598 1.00 0.10 C ATOM 391 C PHE A 318 6.095 3.201 -0.694 1.00 0.11 C ATOM 392 O PHE A 318 6.462 2.779 0.391 1.00 0.14 O ATOM 393 CB PHE A 318 3.814 2.976 -1.625 1.00 0.12 C ATOM 394 CG PHE A 318 2.806 2.196 -2.413 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.102 1.164 -1.818 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.548 2.503 -3.737 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.163 0.450 -2.528 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.605 1.795 -4.453 1.00 0.21 C ATOM 399 CZ PHE A 318 0.911 0.766 -3.848 1.00 0.21 C ATOM 0 H PHE A 318 4.954 0.899 -0.124 1.00 0.11 H new ATOM 0 HA PHE A 318 5.640 2.347 -2.602 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.456 3.077 -0.600 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.881 3.982 -2.040 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.291 0.916 -0.784 1.00 0.15 H new ATOM 0 HD2 PHE A 318 3.090 3.305 -4.215 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.624 -0.356 -2.053 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.410 2.045 -5.485 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.173 0.210 -4.406 1.00 0.21 H new ATOM 409 N HIS A 319 6.434 4.387 -1.152 1.00 0.11 N ATOM 410 CA HIS A 319 7.069 5.370 -0.297 1.00 0.12 C ATOM 411 C HIS A 319 6.004 6.318 0.225 1.00 0.12 C ATOM 412 O HIS A 319 5.037 6.593 -0.492 1.00 0.13 O ATOM 413 CB HIS A 319 8.141 6.153 -1.057 1.00 0.14 C ATOM 414 CG HIS A 319 9.340 5.339 -1.428 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.568 4.956 -2.725 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.348 4.886 -0.647 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.703 4.286 -2.706 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.215 4.218 -1.471 1.00 0.18 N ATOM 0 H HIS A 319 6.281 4.695 -2.112 1.00 0.11 H new ATOM 0 HA HIS A 319 7.559 4.859 0.532 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.700 6.566 -1.964 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.462 6.997 -0.446 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.449 5.024 0.419 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.163 3.846 -3.579 1.00 0.18 H new ATOM 0 HE2 HIS A 319 12.083 3.758 -1.197 1.00 0.18 H new ATOM 426 N LEU A 320 6.160 6.810 1.446 1.00 0.14 N ATOM 427 CA LEU A 320 5.131 7.641 2.068 1.00 0.15 C ATOM 428 C LEU A 320 4.769 8.827 1.180 1.00 0.14 C ATOM 429 O LEU A 320 3.594 9.044 0.869 1.00 0.15 O ATOM 430 CB LEU A 320 5.585 8.139 3.441 1.00 0.18 C ATOM 431 CG LEU A 320 5.737 7.060 4.518 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.206 7.681 5.823 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.425 6.314 4.727 1.00 0.23 C ATOM 0 H LEU A 320 6.984 6.651 2.026 1.00 0.14 H new ATOM 0 HA LEU A 320 4.244 7.020 2.196 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.541 8.649 3.325 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.869 8.881 3.794 1.00 0.18 H new ATOM 0 HG LEU A 320 6.486 6.343 4.181 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.310 6.903 6.579 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.169 8.168 5.669 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.476 8.418 6.158 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.558 5.553 5.496 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.653 7.017 5.041 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.124 5.838 3.794 1.00 0.23 H new ATOM 445 N ALA A 321 5.785 9.562 0.745 1.00 0.15 N ATOM 446 CA ALA A 321 5.581 10.770 -0.045 1.00 0.16 C ATOM 447 C ALA A 321 5.231 10.452 -1.497 1.00 0.16 C ATOM 448 O ALA A 321 4.698 11.300 -2.212 1.00 0.20 O ATOM 449 CB ALA A 321 6.823 11.644 0.017 1.00 0.19 C ATOM 0 H ALA A 321 6.764 9.341 0.927 1.00 0.15 H new ATOM 0 HA ALA A 321 4.735 11.307 0.383 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.664 12.545 -0.575 1.00 0.19 H new ATOM 0 HB2 ALA A 321 7.022 11.921 1.052 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.675 11.094 -0.381 1.00 0.19 H new ATOM 455 N CYS A 322 5.528 9.235 -1.930 1.00 0.15 N ATOM 456 CA CYS A 322 5.244 8.828 -3.304 1.00 0.16 C ATOM 457 C CYS A 322 3.768 8.507 -3.486 1.00 0.14 C ATOM 458 O CYS A 322 3.245 8.557 -4.601 1.00 0.18 O ATOM 459 CB CYS A 322 6.106 7.636 -3.715 1.00 0.17 C ATOM 460 SG CYS A 322 7.882 8.019 -3.830 1.00 0.21 S ATOM 0 H CYS A 322 5.963 8.514 -1.355 1.00 0.15 H new ATOM 0 HA CYS A 322 5.493 9.667 -3.954 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.963 6.831 -2.994 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.761 7.265 -4.680 1.00 0.17 H new ATOM 0 HG CYS A 322 8.574 6.959 -3.535 1.00 0.21 H new ATOM 465 N LEU A 323 3.101 8.169 -2.393 1.00 0.13 N ATOM 466 CA LEU A 323 1.664 7.943 -2.419 1.00 0.15 C ATOM 467 C LEU A 323 0.910 9.242 -2.659 1.00 0.19 C ATOM 468 O LEU A 323 1.406 10.329 -2.362 1.00 0.20 O ATOM 469 CB LEU A 323 1.204 7.318 -1.107 1.00 0.15 C ATOM 470 CG LEU A 323 1.572 5.847 -0.927 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.328 5.403 0.506 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.770 4.989 -1.893 1.00 0.20 C ATOM 0 H LEU A 323 3.532 8.045 -1.477 1.00 0.13 H new ATOM 0 HA LEU A 323 1.447 7.260 -3.240 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.632 7.887 -0.282 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.121 7.417 -1.035 1.00 0.15 H new ATOM 0 HG LEU A 323 2.633 5.725 -1.144 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.597 4.352 0.612 1.00 0.19 H new ATOM 0 HD12 LEU A 323 1.937 6.003 1.182 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.275 5.535 0.753 1.00 0.19 H new ATOM 0 HD21 LEU A 323 1.039 3.941 -1.758 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.294 5.119 -1.697 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.990 5.291 -2.917 1.00 0.20 H new ATOM 484 N SER A 324 -0.267 9.119 -3.236 1.00 0.24 N ATOM 485 CA SER A 324 -1.154 10.226 -3.445 1.00 0.30 C ATOM 486 C SER A 324 -2.594 9.808 -3.147 1.00 0.33 C ATOM 487 O SER A 324 -3.172 8.998 -3.874 1.00 0.38 O ATOM 488 CB SER A 324 -1.006 10.664 -4.887 1.00 0.39 C ATOM 489 OG SER A 324 -0.859 9.542 -5.749 1.00 0.93 O ATOM 0 H SER A 324 -0.633 8.230 -3.576 1.00 0.24 H new ATOM 0 HA SER A 324 -0.908 11.052 -2.777 1.00 0.30 H new ATOM 0 HB2 SER A 324 -1.879 11.244 -5.186 1.00 0.39 H new ATOM 0 HB3 SER A 324 -0.140 11.318 -4.985 1.00 0.39 H new ATOM 0 HG SER A 324 -1.546 8.876 -5.538 1.00 0.93 H new ATOM 495 N PRO A 325 -3.194 10.330 -2.066 1.00 0.33 N ATOM 496 CA PRO A 325 -2.545 11.278 -1.154 1.00 0.30 C ATOM 497 C PRO A 325 -1.468 10.619 -0.297 1.00 0.26 C ATOM 498 O PRO A 325 -1.639 9.495 0.183 1.00 0.31 O ATOM 499 CB PRO A 325 -3.693 11.780 -0.267 1.00 0.35 C ATOM 500 CG PRO A 325 -4.947 11.295 -0.916 1.00 0.61 C ATOM 501 CD PRO A 325 -4.568 10.042 -1.643 1.00 0.40 C ATOM 0 HA PRO A 325 -2.034 12.071 -1.700 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.602 11.392 0.748 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.685 12.868 -0.195 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.721 11.098 -0.174 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.346 12.041 -1.603 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.619 9.166 -0.997 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.223 9.851 -2.493 1.00 0.40 H new ATOM 509 N PRO A 326 -0.345 11.321 -0.104 1.00 0.22 N ATOM 510 CA PRO A 326 0.802 10.804 0.647 1.00 0.20 C ATOM 511 C PRO A 326 0.510 10.634 2.132 1.00 0.21 C ATOM 512 O PRO A 326 -0.265 11.392 2.723 1.00 0.28 O ATOM 513 CB PRO A 326 1.891 11.857 0.431 1.00 0.20 C ATOM 514 CG PRO A 326 1.173 13.104 0.031 1.00 0.42 C ATOM 515 CD PRO A 326 -0.110 12.680 -0.620 1.00 0.27 C ATOM 0 HA PRO A 326 1.083 9.809 0.303 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.470 12.013 1.341 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.591 11.543 -0.343 1.00 0.20 H new ATOM 0 HG2 PRO A 326 0.976 13.731 0.900 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.778 13.694 -0.657 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.929 13.351 -0.361 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.026 12.684 -1.707 1.00 0.27 H new ATOM 523 N LEU A 327 1.134 9.629 2.726 1.00 0.23 N ATOM 524 CA LEU A 327 0.975 9.347 4.142 1.00 0.25 C ATOM 525 C LEU A 327 2.059 10.048 4.945 1.00 0.25 C ATOM 526 O LEU A 327 3.239 9.964 4.614 1.00 0.32 O ATOM 527 CB LEU A 327 1.046 7.846 4.392 1.00 0.29 C ATOM 528 CG LEU A 327 -0.117 7.043 3.818 1.00 0.35 C ATOM 529 CD1 LEU A 327 0.118 5.570 4.043 1.00 1.03 C ATOM 530 CD2 LEU A 327 -1.428 7.470 4.453 1.00 0.81 C ATOM 0 H LEU A 327 1.763 8.988 2.241 1.00 0.23 H new ATOM 0 HA LEU A 327 0.000 9.717 4.459 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.975 7.465 3.968 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.092 7.673 5.467 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.179 7.235 2.747 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -0.716 5.001 3.631 1.00 1.03 H new ATOM 0 HD12 LEU A 327 1.042 5.269 3.549 1.00 1.03 H new ATOM 0 HD13 LEU A 327 0.198 5.373 5.112 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -2.245 6.885 4.030 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -1.382 7.304 5.529 1.00 0.81 H new ATOM 0 HD23 LEU A 327 -1.600 8.528 4.257 1.00 0.81 H new ATOM 542 N ARG A 328 1.659 10.746 5.996 1.00 0.25 N ATOM 543 CA ARG A 328 2.615 11.441 6.844 1.00 0.29 C ATOM 544 C ARG A 328 3.122 10.509 7.935 1.00 0.28 C ATOM 545 O ARG A 328 4.194 10.715 8.502 1.00 0.34 O ATOM 546 CB ARG A 328 1.973 12.682 7.469 1.00 0.38 C ATOM 547 CG ARG A 328 0.961 12.366 8.556 1.00 0.50 C ATOM 548 CD ARG A 328 0.383 13.627 9.177 1.00 0.93 C ATOM 549 NE ARG A 328 -0.458 13.328 10.335 1.00 1.56 N ATOM 550 CZ ARG A 328 -1.302 14.193 10.891 1.00 2.11 C ATOM 551 NH1 ARG A 328 -1.478 15.398 10.359 1.00 2.14 N ATOM 552 NH2 ARG A 328 -1.979 13.844 11.978 1.00 3.15 N ATOM 0 H ARG A 328 0.685 10.846 6.281 1.00 0.25 H new ATOM 0 HA ARG A 328 3.458 11.758 6.229 1.00 0.29 H new ATOM 0 HB2 ARG A 328 2.757 13.313 7.887 1.00 0.38 H new ATOM 0 HB3 ARG A 328 1.483 13.260 6.686 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.154 11.765 8.137 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.437 11.765 9.331 1.00 0.50 H new ATOM 0 HD2 ARG A 328 1.195 14.288 9.479 1.00 0.93 H new ATOM 0 HD3 ARG A 328 -0.204 14.163 8.431 1.00 0.93 H new ATOM 0 HE ARG A 328 -0.393 12.395 10.743 1.00 1.56 H new ATOM 0 HH11 ARG A 328 -0.964 15.665 9.519 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -2.127 16.056 10.791 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -1.851 12.917 12.383 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -2.627 14.503 12.409 1.00 3.15 H new ATOM 566 N GLU A 329 2.341 9.484 8.218 1.00 0.26 N ATOM 567 CA GLU A 329 2.668 8.537 9.271 1.00 0.30 C ATOM 568 C GLU A 329 2.197 7.143 8.884 1.00 0.22 C ATOM 569 O GLU A 329 1.377 6.987 7.975 1.00 0.27 O ATOM 570 CB GLU A 329 2.020 8.982 10.583 1.00 0.47 C ATOM 571 CG GLU A 329 0.500 9.022 10.535 1.00 0.71 C ATOM 572 CD GLU A 329 -0.088 9.920 11.603 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.187 9.681 12.795 1.00 1.23 O ATOM 574 OE2 GLU A 329 -0.823 10.868 11.264 1.00 1.57 O ATOM 0 H GLU A 329 1.468 9.284 7.730 1.00 0.26 H new ATOM 0 HA GLU A 329 3.749 8.507 9.408 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.331 8.305 11.379 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.392 9.973 10.843 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.179 9.371 9.554 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.109 8.012 10.657 1.00 0.71 H new ATOM 581 N ILE A 330 2.735 6.140 9.560 1.00 0.21 N ATOM 582 CA ILE A 330 2.398 4.752 9.279 1.00 0.19 C ATOM 583 C ILE A 330 1.068 4.369 9.922 1.00 0.20 C ATOM 584 O ILE A 330 0.914 4.423 11.143 1.00 0.27 O ATOM 585 CB ILE A 330 3.511 3.798 9.759 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.811 4.085 9.003 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.098 2.345 9.566 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.688 3.913 7.501 1.00 0.26 C ATOM 0 H ILE A 330 3.412 6.262 10.313 1.00 0.21 H new ATOM 0 HA ILE A 330 2.303 4.654 8.198 1.00 0.19 H new ATOM 0 HB ILE A 330 3.675 3.967 10.823 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.130 5.105 9.219 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.592 3.421 9.374 1.00 0.28 H new ATOM 0 HG21 ILE A 330 3.898 1.690 9.911 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.193 2.145 10.139 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.907 2.158 8.509 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.646 4.132 7.030 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.399 2.887 7.275 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.930 4.596 7.117 1.00 0.26 H new ATOM 600 N PRO A 331 0.088 4.001 9.077 1.00 0.19 N ATOM 601 CA PRO A 331 -1.249 3.576 9.510 1.00 0.23 C ATOM 602 C PRO A 331 -1.214 2.517 10.608 1.00 0.24 C ATOM 603 O PRO A 331 -0.416 1.576 10.560 1.00 0.29 O ATOM 604 CB PRO A 331 -1.863 2.983 8.246 1.00 0.29 C ATOM 605 CG PRO A 331 -1.154 3.646 7.119 1.00 0.27 C ATOM 606 CD PRO A 331 0.220 4.004 7.613 1.00 0.19 C ATOM 0 HA PRO A 331 -1.807 4.410 9.935 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -1.729 1.902 8.213 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.935 3.173 8.203 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -1.093 2.981 6.258 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.692 4.537 6.796 1.00 0.27 H new ATOM 0 HD2 PRO A 331 0.964 3.281 7.279 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.535 4.980 7.243 1.00 0.19 H new ATOM 614 N SER A 332 -2.134 2.640 11.554 1.00 0.34 N ATOM 615 CA SER A 332 -2.138 1.796 12.742 1.00 0.45 C ATOM 616 C SER A 332 -3.055 0.587 12.556 1.00 0.37 C ATOM 617 O SER A 332 -3.668 0.097 13.509 1.00 0.60 O ATOM 618 CB SER A 332 -2.586 2.620 13.945 1.00 0.67 C ATOM 619 OG SER A 332 -1.820 3.808 14.055 1.00 1.66 O ATOM 0 H SER A 332 -2.893 3.321 11.522 1.00 0.34 H new ATOM 0 HA SER A 332 -1.128 1.423 12.910 1.00 0.45 H new ATOM 0 HB2 SER A 332 -3.642 2.871 13.847 1.00 0.67 H new ATOM 0 HB3 SER A 332 -2.482 2.029 14.855 1.00 0.67 H new ATOM 0 HG SER A 332 -2.124 4.323 14.831 1.00 1.66 H new ATOM 625 N GLY A 333 -3.137 0.107 11.327 1.00 0.41 N ATOM 626 CA GLY A 333 -3.981 -1.027 11.030 1.00 0.34 C ATOM 627 C GLY A 333 -3.751 -1.548 9.635 1.00 0.36 C ATOM 628 O GLY A 333 -2.744 -1.210 9.000 1.00 0.46 O ATOM 0 H GLY A 333 -2.631 0.485 10.526 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.788 -1.822 11.751 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -5.027 -0.741 11.143 1.00 0.34 H new ATOM 632 N THR A 334 -4.685 -2.358 9.164 1.00 0.33 N ATOM 633 CA THR A 334 -4.620 -2.924 7.828 1.00 0.34 C ATOM 634 C THR A 334 -4.716 -1.842 6.761 1.00 0.29 C ATOM 635 O THR A 334 -5.766 -1.221 6.572 1.00 0.35 O ATOM 636 CB THR A 334 -5.742 -3.958 7.616 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.941 -3.529 8.281 1.00 0.58 O ATOM 638 CG2 THR A 334 -5.323 -5.324 8.135 1.00 0.48 C ATOM 0 H THR A 334 -5.508 -2.641 9.696 1.00 0.33 H new ATOM 0 HA THR A 334 -3.654 -3.420 7.734 1.00 0.34 H new ATOM 0 HB THR A 334 -5.934 -4.039 6.546 1.00 0.41 H new ATOM 0 HG1 THR A 334 -7.649 -4.192 8.139 1.00 0.58 H new ATOM 0 HG21 THR A 334 -6.131 -6.038 7.975 1.00 0.48 H new ATOM 0 HG22 THR A 334 -4.433 -5.658 7.602 1.00 0.48 H new ATOM 0 HG23 THR A 334 -5.104 -5.257 9.201 1.00 0.48 H new ATOM 646 N TRP A 335 -3.608 -1.615 6.075 1.00 0.23 N ATOM 647 CA TRP A 335 -3.540 -0.572 5.069 1.00 0.20 C ATOM 648 C TRP A 335 -3.769 -1.149 3.678 1.00 0.17 C ATOM 649 O TRP A 335 -3.369 -2.280 3.387 1.00 0.18 O ATOM 650 CB TRP A 335 -2.186 0.143 5.132 1.00 0.21 C ATOM 651 CG TRP A 335 -2.077 1.285 4.170 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.591 2.538 4.327 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.416 1.276 2.903 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.299 3.306 3.228 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.579 2.555 2.339 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.706 0.312 2.189 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.055 2.889 1.094 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.187 0.644 0.955 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.366 1.924 0.417 1.00 0.29 C ATOM 0 H TRP A 335 -2.743 -2.141 6.198 1.00 0.23 H new ATOM 0 HA TRP A 335 -4.328 0.153 5.274 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -2.024 0.513 6.145 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.393 -0.575 4.925 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -3.146 2.876 5.189 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.574 4.279 3.095 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.565 -0.679 2.595 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.189 3.877 0.678 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.366 -0.095 0.395 1.00 0.26 H new ATOM 0 HH2 TRP A 335 0.049 2.153 -0.553 1.00 0.29 H new ATOM 670 N ARG A 336 -4.415 -0.363 2.831 1.00 0.18 N ATOM 671 CA ARG A 336 -4.712 -0.768 1.466 1.00 0.19 C ATOM 672 C ARG A 336 -4.138 0.232 0.472 1.00 0.21 C ATOM 673 O ARG A 336 -4.176 1.436 0.707 1.00 0.27 O ATOM 674 CB ARG A 336 -6.222 -0.876 1.260 1.00 0.28 C ATOM 675 CG ARG A 336 -6.869 -2.009 2.033 1.00 0.43 C ATOM 676 CD ARG A 336 -8.375 -2.031 1.813 1.00 0.63 C ATOM 677 NE ARG A 336 -9.005 -3.205 2.409 1.00 1.09 N ATOM 678 CZ ARG A 336 -10.057 -3.835 1.876 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.619 -3.373 0.760 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.555 -4.919 2.459 1.00 1.99 N ATOM 0 H ARG A 336 -4.747 0.571 3.070 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.253 -1.742 1.296 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.687 0.064 1.556 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.425 -1.012 0.198 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.438 -2.960 1.719 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.655 -1.897 3.096 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.815 -1.130 2.239 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.584 -2.013 0.743 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.621 -3.566 3.282 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.247 -2.537 0.310 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.421 -3.856 0.356 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -10.135 -5.275 3.318 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.358 -5.396 2.048 1.00 1.99 H new ATOM 694 N CYS A 337 -3.612 -0.272 -0.640 1.00 0.24 N ATOM 695 CA CYS A 337 -3.126 0.598 -1.707 1.00 0.32 C ATOM 696 C CYS A 337 -4.315 1.206 -2.441 1.00 0.40 C ATOM 697 O CYS A 337 -5.456 0.812 -2.187 1.00 0.37 O ATOM 698 CB CYS A 337 -2.253 -0.181 -2.693 1.00 0.37 C ATOM 699 SG CYS A 337 -3.182 -1.315 -3.775 1.00 0.63 S ATOM 0 H CYS A 337 -3.512 -1.270 -0.826 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.519 1.388 -1.265 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.704 0.527 -3.313 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.514 -0.754 -2.133 1.00 0.37 H new ATOM 0 HG CYS A 337 -3.821 -2.183 -3.048 1.00 0.63 H new ATOM 704 N SER A 338 -4.060 2.136 -3.356 1.00 0.53 N ATOM 705 CA SER A 338 -5.131 2.790 -4.096 1.00 0.63 C ATOM 706 C SER A 338 -6.032 1.759 -4.781 1.00 0.62 C ATOM 707 O SER A 338 -7.258 1.837 -4.696 1.00 0.63 O ATOM 708 CB SER A 338 -4.536 3.746 -5.131 1.00 0.81 C ATOM 709 OG SER A 338 -3.531 4.562 -4.545 1.00 1.47 O ATOM 0 H SER A 338 -3.122 2.453 -3.602 1.00 0.53 H new ATOM 0 HA SER A 338 -5.742 3.357 -3.393 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.112 3.176 -5.958 1.00 0.81 H new ATOM 0 HB3 SER A 338 -5.323 4.374 -5.548 1.00 0.81 H new ATOM 0 HG SER A 338 -3.162 5.165 -5.224 1.00 1.47 H new ATOM 715 N SER A 339 -5.413 0.778 -5.432 1.00 0.64 N ATOM 716 CA SER A 339 -6.148 -0.269 -6.130 1.00 0.69 C ATOM 717 C SER A 339 -7.033 -1.057 -5.159 1.00 0.59 C ATOM 718 O SER A 339 -8.193 -1.339 -5.450 1.00 0.63 O ATOM 719 CB SER A 339 -5.169 -1.207 -6.846 1.00 0.79 C ATOM 720 OG SER A 339 -5.848 -2.126 -7.683 1.00 1.67 O ATOM 0 H SER A 339 -4.399 0.688 -5.490 1.00 0.64 H new ATOM 0 HA SER A 339 -6.796 0.199 -6.871 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.470 -0.619 -7.441 1.00 0.79 H new ATOM 0 HB3 SER A 339 -4.580 -1.752 -6.108 1.00 0.79 H new ATOM 0 HG SER A 339 -5.196 -2.708 -8.126 1.00 1.67 H new ATOM 726 N CYS A 340 -6.482 -1.396 -3.998 1.00 0.51 N ATOM 727 CA CYS A 340 -7.220 -2.134 -2.976 1.00 0.48 C ATOM 728 C CYS A 340 -8.382 -1.314 -2.419 1.00 0.48 C ATOM 729 O CYS A 340 -9.459 -1.848 -2.157 1.00 0.57 O ATOM 730 CB CYS A 340 -6.292 -2.569 -1.848 1.00 0.45 C ATOM 731 SG CYS A 340 -5.029 -3.778 -2.354 1.00 0.55 S ATOM 0 H CYS A 340 -5.521 -1.170 -3.739 1.00 0.51 H new ATOM 0 HA CYS A 340 -7.635 -3.023 -3.452 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -5.795 -1.689 -1.440 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -6.890 -2.998 -1.044 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.117 -3.864 -1.432 1.00 0.55 H new ATOM 736 N LEU A 341 -8.153 -0.022 -2.206 1.00 0.48 N ATOM 737 CA LEU A 341 -9.213 0.874 -1.755 1.00 0.59 C ATOM 738 C LEU A 341 -10.319 0.936 -2.804 1.00 0.69 C ATOM 739 O LEU A 341 -11.505 0.972 -2.477 1.00 0.85 O ATOM 740 CB LEU A 341 -8.662 2.282 -1.504 1.00 0.66 C ATOM 741 CG LEU A 341 -7.627 2.390 -0.381 1.00 0.62 C ATOM 742 CD1 LEU A 341 -7.059 3.798 -0.315 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.249 2.005 0.952 1.00 0.65 C ATOM 0 H LEU A 341 -7.247 0.427 -2.338 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.618 0.486 -0.820 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.212 2.648 -2.427 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.496 2.944 -1.272 1.00 0.66 H new ATOM 0 HG LEU A 341 -6.812 1.699 -0.595 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -6.325 3.857 0.489 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.579 4.042 -1.263 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.865 4.507 -0.123 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.500 2.087 1.740 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.082 2.673 1.172 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.612 0.978 0.901 1.00 0.65 H new ATOM 957 N ALA B 1 0.069 -1.170 9.109 1.00 0.29 N ATOM 958 CA ALA B 1 0.555 -1.187 7.711 1.00 0.21 C ATOM 959 C ALA B 1 1.843 -1.991 7.615 1.00 0.20 C ATOM 960 O ALA B 1 2.700 -1.903 8.492 1.00 0.28 O ATOM 961 CB ALA B 1 0.776 0.236 7.221 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.960 -1.320 9.121 1.00 0.29 H new ATOM 0 H2 ALA B 1 0.536 -1.927 9.648 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.290 -0.251 9.542 1.00 0.29 H new ATOM 0 HA ALA B 1 -0.196 -1.660 7.078 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.134 0.215 6.192 1.00 0.21 H new ATOM 0 HB2 ALA B 1 -0.163 0.787 7.268 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.516 0.727 7.852 1.00 0.21 H new ATOM 969 N ARG B 2 1.981 -2.784 6.556 1.00 0.18 N ATOM 970 CA ARG B 2 3.201 -3.548 6.347 1.00 0.19 C ATOM 971 C ARG B 2 4.320 -2.559 6.055 1.00 0.23 C ATOM 972 O ARG B 2 4.093 -1.571 5.372 1.00 0.61 O ATOM 973 CB ARG B 2 3.019 -4.529 5.178 1.00 0.21 C ATOM 974 CG ARG B 2 4.071 -5.627 5.102 1.00 0.24 C ATOM 975 CD ARG B 2 3.840 -6.563 3.921 1.00 0.33 C ATOM 976 NE ARG B 2 2.422 -6.834 3.656 1.00 0.32 N ATOM 977 CZ ARG B 2 1.668 -7.680 4.362 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.169 -8.307 5.414 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.409 -7.898 4.018 1.00 0.69 N ATOM 0 H ARG B 2 1.269 -2.912 5.837 1.00 0.18 H new ATOM 0 HA ARG B 2 3.444 -4.136 7.232 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.035 -4.992 5.259 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.031 -3.967 4.244 1.00 0.21 H new ATOM 0 HG2 ARG B 2 5.060 -5.176 5.018 1.00 0.24 H new ATOM 0 HG3 ARG B 2 4.061 -6.203 6.027 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.291 -6.128 3.029 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.353 -7.506 4.110 1.00 0.33 H new ATOM 0 HE ARG B 2 1.982 -6.342 2.878 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.137 -8.145 5.691 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.587 -8.952 5.948 1.00 0.54 H new ATOM 0 HH21 ARG B 2 0.011 -7.419 3.210 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.163 -8.545 4.560 1.00 0.69 H new ATOM 993 N THR B 3 5.497 -2.766 6.602 1.00 0.29 N ATOM 994 CA THR B 3 6.574 -1.815 6.390 1.00 0.30 C ATOM 995 C THR B 3 7.882 -2.532 6.077 1.00 0.31 C ATOM 996 O THR B 3 8.107 -3.663 6.519 1.00 0.38 O ATOM 997 CB THR B 3 6.750 -0.903 7.622 1.00 0.33 C ATOM 998 OG1 THR B 3 5.483 -0.727 8.269 1.00 0.95 O ATOM 999 CG2 THR B 3 7.288 0.462 7.216 1.00 0.70 C ATOM 0 H THR B 3 5.734 -3.567 7.187 1.00 0.29 H new ATOM 0 HA THR B 3 6.307 -1.196 5.534 1.00 0.30 H new ATOM 0 HB THR B 3 7.461 -1.376 8.299 1.00 0.33 H new ATOM 0 HG1 THR B 3 5.593 -0.149 9.053 1.00 0.95 H new ATOM 0 HG21 THR B 3 7.403 1.086 8.102 1.00 0.70 H new ATOM 0 HG22 THR B 3 8.256 0.342 6.729 1.00 0.70 H new ATOM 0 HG23 THR B 3 6.591 0.937 6.526 1.00 0.70 H new ATOM 1007 N LYS B 4 8.714 -1.885 5.276 1.00 0.28 N ATOM 1008 CA LYS B 4 10.021 -2.411 4.915 1.00 0.30 C ATOM 1009 C LYS B 4 11.061 -1.309 5.006 1.00 0.34 C ATOM 1010 O LYS B 4 10.797 -0.170 4.620 1.00 0.37 O ATOM 1011 CB LYS B 4 10.024 -2.959 3.488 1.00 0.30 C ATOM 1012 CG LYS B 4 9.119 -4.157 3.261 1.00 0.34 C ATOM 1013 CD LYS B 4 9.204 -4.636 1.819 1.00 0.40 C ATOM 1014 CE LYS B 4 10.642 -4.947 1.417 1.00 0.54 C ATOM 1015 NZ LYS B 4 11.258 -6.004 2.269 1.00 0.75 N ATOM 0 H LYS B 4 8.502 -0.979 4.857 1.00 0.28 H new ATOM 0 HA LYS B 4 10.255 -3.219 5.608 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.725 -2.162 2.808 1.00 0.30 H new ATOM 0 HB3 LYS B 4 11.044 -3.237 3.223 1.00 0.30 H new ATOM 0 HG2 LYS B 4 9.403 -4.966 3.934 1.00 0.34 H new ATOM 0 HG3 LYS B 4 8.089 -3.891 3.500 1.00 0.34 H new ATOM 0 HD2 LYS B 4 8.589 -5.527 1.694 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.797 -3.872 1.156 1.00 0.40 H new ATOM 0 HE2 LYS B 4 10.663 -5.267 0.375 1.00 0.54 H new ATOM 0 HE3 LYS B 4 11.239 -4.038 1.484 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.791 -6.666 1.670 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 11.902 -5.564 2.956 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 10.511 -6.520 2.776 1.00 0.75 H new