USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 354 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 302 CYS SG : rot 161:sc= 0.504 USER MOD Set 1.2: A 305 CYS SG : rot -69:sc= 1.03 USER MOD Set 1.3: A 307 SER OG : rot 61:sc= 0.0905 USER MOD Set 1.4: A 308 SER OG : rot 14:sc= 1.43 USER MOD Set 1.5: A 322 SER OG : rot 180:sc= 0.158 USER MOD Set 1.6: A 323 CYS SG : rot -169:sc= 1.58 USER MOD Set 1.7: A 326 CYS SG : rot 144:sc= 0.305 USER MOD Set 2.1: A 317 CYS SG : rot -99:sc= 1.99 USER MOD Set 2.2: A 319 HIS : no HE2:sc= -1.09 K(o=-0.18,f=-0.8) USER MOD Set 2.3: A 336 CYS SG : rot 147:sc= 0.117 USER MOD Set 2.4: A 339 CYS SG : rot 165:sc= -0.378 USER MOD Set 2.5: A 341 GLN : amide:sc= -0.825 K(o=-0.18,f=-6.6!) USER MOD Set 3.1: A 312 CYS SG : rot 19:sc= -0.241 USER MOD Set 3.2: A 324 THR OG1 : rot 180:sc= 0.0543 USER MOD Set 4.1: A 300 SER OG : rot 1:sc= 0.656 USER MOD Set 4.2: A 310 LYS NZ :NH3+ -109:sc= -1.08 (180deg=-0.984) USER MOD Single : A 311 SER OG : rot 180:sc= 0 USER MOD Single : A 321 CYS SG : rot 80:sc= -0.609 USER MOD Single : A 327 TYR OH : rot 180:sc= 0 USER MOD Single : A 334 LYS NZ :NH3+ 161:sc= 0.927 (180deg=0.772) USER MOD Single : A 335 LYS NZ :NH3+ -106:sc= 0.419 (180deg=-1.24!) USER MOD Single : A 344 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N SER A 300 16.200 12.267 -15.249 1.00 3.12 N ATOM 63 CA SER A 300 16.583 13.080 -14.129 1.00 12.04 C ATOM 64 C SER A 300 17.262 12.140 -13.173 1.00 55.23 C ATOM 65 O SER A 300 17.540 11.006 -13.521 1.00 3.53 O ATOM 66 CB SER A 300 15.373 13.755 -13.420 1.00 32.21 C ATOM 67 OG SER A 300 14.282 13.918 -14.332 1.00 2.40 O ATOM 0 HA SER A 300 17.222 13.897 -14.465 1.00 12.04 H new ATOM 0 HB2 SER A 300 15.057 13.148 -12.571 1.00 32.21 H new ATOM 0 HB3 SER A 300 15.672 14.726 -13.024 1.00 32.21 H new ATOM 0 HG SER A 300 14.527 13.547 -15.205 1.00 2.40 H new ATOM 73 N ALA A 301 17.539 12.581 -11.942 1.00 41.01 N ATOM 74 CA ALA A 301 18.229 11.736 -10.986 1.00 13.55 C ATOM 75 C ALA A 301 17.301 10.628 -10.534 1.00 40.31 C ATOM 76 O ALA A 301 16.143 10.867 -10.193 1.00 4.35 O ATOM 77 CB ALA A 301 18.699 12.497 -9.727 1.00 62.14 C ATOM 0 H ALA A 301 17.296 13.509 -11.595 1.00 41.01 H new ATOM 0 HA ALA A 301 19.111 11.350 -11.497 1.00 13.55 H new ATOM 0 HB1 ALA A 301 19.207 11.807 -9.053 1.00 62.14 H new ATOM 0 HB2 ALA A 301 19.385 13.292 -10.018 1.00 62.14 H new ATOM 0 HB3 ALA A 301 17.836 12.930 -9.220 1.00 62.14 H new ATOM 83 N CYS A 302 17.820 9.360 -10.570 1.00 65.22 N ATOM 84 CA CYS A 302 17.122 8.170 -10.053 1.00 52.23 C ATOM 85 C CYS A 302 16.789 8.487 -8.613 1.00 22.22 C ATOM 86 O CYS A 302 17.688 8.581 -7.806 1.00 13.50 O ATOM 87 CB CYS A 302 18.062 6.902 -10.104 1.00 40.05 C ATOM 88 SG CYS A 302 17.366 5.321 -9.431 1.00 41.41 S ATOM 0 H CYS A 302 18.738 9.151 -10.963 1.00 65.22 H new ATOM 0 HA CYS A 302 16.236 7.946 -10.647 1.00 52.23 H new ATOM 0 HB2 CYS A 302 18.349 6.733 -11.142 1.00 40.05 H new ATOM 0 HB3 CYS A 302 18.975 7.133 -9.555 1.00 40.05 H new ATOM 0 HG CYS A 302 18.049 4.315 -9.892 1.00 41.41 H new ATOM 93 N VAL A 303 15.471 8.491 -8.270 1.00 60.23 N ATOM 94 CA VAL A 303 14.986 9.045 -6.990 1.00 1.53 C ATOM 95 C VAL A 303 15.442 8.204 -5.822 1.00 55.21 C ATOM 96 O VAL A 303 15.412 8.644 -4.679 1.00 64.33 O ATOM 97 CB VAL A 303 13.464 9.145 -6.926 1.00 31.35 C ATOM 98 CG1 VAL A 303 12.976 10.009 -8.095 1.00 0.51 C ATOM 99 CG2 VAL A 303 12.833 7.729 -6.956 1.00 21.51 C ATOM 0 H VAL A 303 14.733 8.116 -8.866 1.00 60.23 H new ATOM 0 HA VAL A 303 15.410 10.047 -6.931 1.00 1.53 H new ATOM 0 HB VAL A 303 13.156 9.616 -5.992 1.00 31.35 H new ATOM 0 HG11 VAL A 303 11.889 10.088 -8.060 1.00 0.51 H new ATOM 0 HG12 VAL A 303 13.415 11.004 -8.020 1.00 0.51 H new ATOM 0 HG13 VAL A 303 13.276 9.550 -9.037 1.00 0.51 H new ATOM 0 HG21 VAL A 303 11.747 7.813 -6.910 1.00 21.51 H new ATOM 0 HG22 VAL A 303 13.119 7.223 -7.878 1.00 21.51 H new ATOM 0 HG23 VAL A 303 13.189 7.154 -6.101 1.00 21.51 H new ATOM 109 N VAL A 304 15.862 6.973 -6.099 1.00 52.44 N ATOM 110 CA VAL A 304 16.234 6.085 -5.045 1.00 52.14 C ATOM 111 C VAL A 304 17.702 6.255 -4.727 1.00 61.13 C ATOM 112 O VAL A 304 18.065 6.391 -3.565 1.00 1.01 O ATOM 113 CB VAL A 304 15.968 4.618 -5.381 1.00 44.11 C ATOM 114 CG1 VAL A 304 15.407 3.943 -4.125 1.00 12.12 C ATOM 115 CG2 VAL A 304 14.980 4.524 -6.576 1.00 53.52 C ATOM 0 H VAL A 304 15.947 6.587 -7.039 1.00 52.44 H new ATOM 0 HA VAL A 304 15.617 6.344 -4.185 1.00 52.14 H new ATOM 0 HB VAL A 304 16.885 4.110 -5.680 1.00 44.11 H new ATOM 0 HG11 VAL A 304 15.207 2.892 -4.335 1.00 12.12 H new ATOM 0 HG12 VAL A 304 16.133 4.019 -3.316 1.00 12.12 H new ATOM 0 HG13 VAL A 304 14.481 4.437 -3.829 1.00 12.12 H new ATOM 0 HG21 VAL A 304 14.793 3.476 -6.812 1.00 53.52 H new ATOM 0 HG22 VAL A 304 14.041 5.009 -6.311 1.00 53.52 H new ATOM 0 HG23 VAL A 304 15.412 5.020 -7.445 1.00 53.52 H new ATOM 125 N CYS A 305 18.587 6.258 -5.754 1.00 63.32 N ATOM 126 CA CYS A 305 20.021 6.271 -5.465 1.00 41.05 C ATOM 127 C CYS A 305 20.538 7.697 -5.443 1.00 43.21 C ATOM 128 O CYS A 305 21.306 8.052 -4.575 1.00 62.24 O ATOM 129 CB CYS A 305 20.884 5.353 -6.410 1.00 12.01 C ATOM 130 SG CYS A 305 20.721 5.720 -8.193 1.00 4.10 S ATOM 0 H CYS A 305 18.338 6.252 -6.743 1.00 63.32 H new ATOM 0 HA CYS A 305 20.137 5.831 -4.475 1.00 41.05 H new ATOM 0 HB2 CYS A 305 21.932 5.449 -6.128 1.00 12.01 H new ATOM 0 HB3 CYS A 305 20.602 4.314 -6.240 1.00 12.01 H new ATOM 0 HG CYS A 305 19.530 5.390 -8.597 1.00 4.10 H new ATOM 135 N LEU A 306 20.152 8.509 -6.477 1.00 53.52 N ATOM 136 CA LEU A 306 20.494 9.952 -6.581 1.00 3.23 C ATOM 137 C LEU A 306 21.868 10.079 -7.193 1.00 5.21 C ATOM 138 O LEU A 306 22.442 11.166 -7.246 1.00 41.44 O ATOM 139 CB LEU A 306 20.441 10.802 -5.257 1.00 40.53 C ATOM 140 CG LEU A 306 19.011 11.072 -4.710 1.00 54.35 C ATOM 141 CD1 LEU A 306 18.021 11.520 -5.793 1.00 61.24 C ATOM 142 CD2 LEU A 306 18.459 9.907 -3.873 1.00 13.34 C ATOM 0 H LEU A 306 19.593 8.172 -7.261 1.00 53.52 H new ATOM 0 HA LEU A 306 19.703 10.376 -7.200 1.00 3.23 H new ATOM 0 HB2 LEU A 306 21.017 10.287 -4.488 1.00 40.53 H new ATOM 0 HB3 LEU A 306 20.932 11.758 -5.436 1.00 40.53 H new ATOM 0 HG LEU A 306 19.123 11.918 -4.031 1.00 54.35 H new ATOM 0 HD11 LEU A 306 17.043 11.691 -5.343 1.00 61.24 H new ATOM 0 HD12 LEU A 306 18.376 12.443 -6.251 1.00 61.24 H new ATOM 0 HD13 LEU A 306 17.940 10.745 -6.555 1.00 61.24 H new ATOM 0 HD21 LEU A 306 17.458 10.155 -3.519 1.00 13.34 H new ATOM 0 HD22 LEU A 306 18.414 9.007 -4.487 1.00 13.34 H new ATOM 0 HD23 LEU A 306 19.113 9.731 -3.019 1.00 13.34 H new ATOM 154 N SER A 307 22.413 8.956 -7.672 1.00 32.34 N ATOM 155 CA SER A 307 23.714 8.942 -8.292 1.00 55.11 C ATOM 156 C SER A 307 23.499 8.818 -9.771 1.00 41.01 C ATOM 157 O SER A 307 23.928 9.665 -10.545 1.00 35.33 O ATOM 158 CB SER A 307 24.569 7.737 -7.813 1.00 0.31 C ATOM 159 OG SER A 307 23.759 6.851 -7.017 1.00 34.14 O ATOM 0 H SER A 307 21.957 8.044 -7.635 1.00 32.34 H new ATOM 0 HA SER A 307 24.247 9.855 -8.026 1.00 55.11 H new ATOM 0 HB2 SER A 307 24.973 7.202 -8.672 1.00 0.31 H new ATOM 0 HB3 SER A 307 25.419 8.091 -7.229 1.00 0.31 H new ATOM 0 HG SER A 307 23.018 6.509 -7.560 1.00 34.14 H new ATOM 165 N SER A 308 22.752 7.780 -10.184 1.00 61.13 N ATOM 166 CA SER A 308 22.556 7.525 -11.593 1.00 35.51 C ATOM 167 C SER A 308 21.300 8.208 -11.990 1.00 24.53 C ATOM 168 O SER A 308 20.429 8.477 -11.135 1.00 72.34 O ATOM 169 CB SER A 308 22.399 6.024 -11.949 1.00 4.12 C ATOM 170 OG SER A 308 21.702 5.317 -10.918 1.00 60.11 O ATOM 0 H SER A 308 22.286 7.121 -9.560 1.00 61.13 H new ATOM 0 HA SER A 308 23.442 7.887 -12.114 1.00 35.51 H new ATOM 0 HB2 SER A 308 21.858 5.926 -12.890 1.00 4.12 H new ATOM 0 HB3 SER A 308 23.382 5.578 -12.098 1.00 4.12 H new ATOM 0 HG SER A 308 21.279 5.959 -10.310 1.00 60.11 H new ATOM 176 N PHE A 309 21.143 8.457 -13.300 1.00 52.35 N ATOM 177 CA PHE A 309 19.925 9.040 -13.812 1.00 15.31 C ATOM 178 C PHE A 309 18.881 7.941 -13.811 1.00 53.04 C ATOM 179 O PHE A 309 19.191 6.757 -13.579 1.00 11.05 O ATOM 180 CB PHE A 309 20.041 9.561 -15.273 1.00 5.01 C ATOM 181 CG PHE A 309 20.998 10.709 -15.474 1.00 44.54 C ATOM 182 CD1 PHE A 309 22.267 10.492 -15.977 1.00 3.12 C ATOM 183 CD2 PHE A 309 20.619 12.002 -15.177 1.00 33.21 C ATOM 184 CE1 PHE A 309 23.131 11.546 -16.176 1.00 54.11 C ATOM 185 CE2 PHE A 309 21.487 13.053 -15.376 1.00 40.42 C ATOM 186 CZ PHE A 309 22.741 12.825 -15.877 1.00 60.35 C ATOM 0 H PHE A 309 21.849 8.259 -14.009 1.00 52.35 H new ATOM 0 HA PHE A 309 19.678 9.895 -13.183 1.00 15.31 H new ATOM 0 HB2 PHE A 309 20.351 8.735 -15.912 1.00 5.01 H new ATOM 0 HB3 PHE A 309 19.052 9.871 -15.610 1.00 5.01 H new ATOM 0 HD1 PHE A 309 22.584 9.488 -16.216 1.00 3.12 H new ATOM 0 HD2 PHE A 309 19.631 12.192 -14.784 1.00 33.21 H new ATOM 0 HE1 PHE A 309 24.120 11.364 -16.569 1.00 54.11 H new ATOM 0 HE2 PHE A 309 21.178 14.060 -15.136 1.00 40.42 H new ATOM 0 HZ PHE A 309 23.420 13.650 -16.036 1.00 60.35 H new ATOM 196 N LYS A 310 17.605 8.326 -13.944 1.00 32.30 N ATOM 197 CA LYS A 310 16.538 7.363 -14.038 1.00 34.31 C ATOM 198 C LYS A 310 16.523 6.820 -15.436 1.00 32.34 C ATOM 199 O LYS A 310 16.559 7.561 -16.408 1.00 3.50 O ATOM 200 CB LYS A 310 15.140 7.930 -13.701 1.00 2.30 C ATOM 201 CG LYS A 310 14.903 9.359 -14.188 1.00 31.25 C ATOM 202 CD LYS A 310 13.561 9.527 -14.895 1.00 21.25 C ATOM 203 CE LYS A 310 12.993 10.937 -14.836 1.00 52.41 C ATOM 204 NZ LYS A 310 12.886 11.395 -13.433 1.00 3.02 N ATOM 0 H LYS A 310 17.303 9.299 -13.987 1.00 32.30 H new ATOM 0 HA LYS A 310 16.737 6.591 -13.294 1.00 34.31 H new ATOM 0 HB2 LYS A 310 14.383 7.280 -14.139 1.00 2.30 H new ATOM 0 HB3 LYS A 310 15.000 7.900 -12.620 1.00 2.30 H new ATOM 0 HG2 LYS A 310 14.949 10.040 -13.338 1.00 31.25 H new ATOM 0 HG3 LYS A 310 15.705 9.644 -14.868 1.00 31.25 H new ATOM 0 HD2 LYS A 310 13.676 9.238 -15.940 1.00 21.25 H new ATOM 0 HD3 LYS A 310 12.841 8.839 -14.451 1.00 21.25 H new ATOM 0 HE2 LYS A 310 13.633 11.617 -15.399 1.00 52.41 H new ATOM 0 HE3 LYS A 310 12.011 10.960 -15.308 1.00 52.41 H new ATOM 0 HZ1 LYS A 310 11.884 11.434 -13.156 1.00 3.02 H new ATOM 0 HZ2 LYS A 310 13.392 10.732 -12.812 1.00 3.02 H new ATOM 0 HZ3 LYS A 310 13.307 12.342 -13.344 1.00 3.02 H new ATOM 218 N SER A 311 16.502 5.495 -15.532 1.00 11.14 N ATOM 219 CA SER A 311 16.529 4.816 -16.781 1.00 22.54 C ATOM 220 C SER A 311 15.427 3.767 -16.738 1.00 32.23 C ATOM 221 O SER A 311 15.568 2.689 -17.293 1.00 4.30 O ATOM 222 CB SER A 311 17.910 4.103 -17.006 1.00 2.43 C ATOM 223 OG SER A 311 18.750 4.228 -15.831 1.00 54.22 O ATOM 0 H SER A 311 16.465 4.874 -14.724 1.00 11.14 H new ATOM 0 HA SER A 311 16.384 5.526 -17.595 1.00 22.54 H new ATOM 0 HB2 SER A 311 17.748 3.049 -17.233 1.00 2.43 H new ATOM 0 HB3 SER A 311 18.414 4.540 -17.868 1.00 2.43 H new ATOM 0 HG SER A 311 19.605 3.776 -15.990 1.00 54.22 H new ATOM 229 N CYS A 312 14.289 4.065 -16.076 1.00 60.44 N ATOM 230 CA CYS A 312 13.224 3.081 -15.994 1.00 23.43 C ATOM 231 C CYS A 312 11.936 3.802 -15.814 1.00 41.45 C ATOM 232 O CYS A 312 11.760 4.603 -14.847 1.00 72.14 O ATOM 233 CB CYS A 312 13.337 2.083 -14.807 1.00 35.42 C ATOM 234 SG CYS A 312 14.533 0.747 -15.101 1.00 32.40 S ATOM 0 H CYS A 312 14.100 4.952 -15.609 1.00 60.44 H new ATOM 0 HA CYS A 312 13.291 2.502 -16.915 1.00 23.43 H new ATOM 0 HB2 CYS A 312 13.626 2.629 -13.909 1.00 35.42 H new ATOM 0 HB3 CYS A 312 12.357 1.647 -14.613 1.00 35.42 H new ATOM 0 HG CYS A 312 15.345 1.094 -16.055 1.00 32.40 H new ATOM 240 N VAL A 313 10.996 3.519 -16.736 1.00 23.14 N ATOM 241 CA VAL A 313 9.660 3.994 -16.645 1.00 42.01 C ATOM 242 C VAL A 313 8.949 2.829 -16.039 1.00 22.21 C ATOM 243 O VAL A 313 9.111 1.693 -16.494 1.00 72.23 O ATOM 244 CB VAL A 313 9.002 4.276 -18.004 1.00 21.50 C ATOM 245 CG1 VAL A 313 7.647 4.980 -17.778 1.00 43.32 C ATOM 246 CG2 VAL A 313 9.950 5.111 -18.899 1.00 23.42 C ATOM 0 H VAL A 313 11.175 2.947 -17.561 1.00 23.14 H new ATOM 0 HA VAL A 313 9.624 4.935 -16.096 1.00 42.01 H new ATOM 0 HB VAL A 313 8.814 3.338 -18.527 1.00 21.50 H new ATOM 0 HG11 VAL A 313 7.177 5.182 -18.740 1.00 43.32 H new ATOM 0 HG12 VAL A 313 6.997 4.337 -17.185 1.00 43.32 H new ATOM 0 HG13 VAL A 313 7.809 5.919 -17.249 1.00 43.32 H new ATOM 0 HG21 VAL A 313 9.470 5.303 -19.858 1.00 23.42 H new ATOM 0 HG22 VAL A 313 10.172 6.059 -18.409 1.00 23.42 H new ATOM 0 HG23 VAL A 313 10.877 4.560 -19.061 1.00 23.42 H new ATOM 256 N PHE A 314 8.192 3.056 -14.986 1.00 53.34 N ATOM 257 CA PHE A 314 7.492 1.974 -14.367 1.00 71.45 C ATOM 258 C PHE A 314 6.132 1.959 -14.953 1.00 24.23 C ATOM 259 O PHE A 314 5.343 2.941 -14.783 1.00 41.12 O ATOM 260 CB PHE A 314 7.393 2.101 -12.834 1.00 11.23 C ATOM 261 CG PHE A 314 8.692 1.808 -12.115 1.00 73.15 C ATOM 262 CD1 PHE A 314 9.530 0.784 -12.546 1.00 13.03 C ATOM 263 CD2 PHE A 314 9.073 2.546 -11.011 1.00 54.02 C ATOM 264 CE1 PHE A 314 10.698 0.515 -11.889 1.00 25.54 C ATOM 265 CE2 PHE A 314 10.252 2.264 -10.361 1.00 54.21 C ATOM 266 CZ PHE A 314 11.058 1.250 -10.800 1.00 0.53 C ATOM 0 H PHE A 314 8.053 3.969 -14.553 1.00 53.34 H new ATOM 0 HA PHE A 314 8.041 1.051 -14.552 1.00 71.45 H new ATOM 0 HB2 PHE A 314 7.068 3.110 -12.582 1.00 11.23 H new ATOM 0 HB3 PHE A 314 6.625 1.419 -12.470 1.00 11.23 H new ATOM 0 HD1 PHE A 314 9.255 0.196 -13.409 1.00 13.03 H new ATOM 0 HD2 PHE A 314 8.442 3.348 -10.657 1.00 54.02 H new ATOM 0 HE1 PHE A 314 11.338 -0.283 -12.235 1.00 25.54 H new ATOM 0 HE2 PHE A 314 10.543 2.846 -9.499 1.00 54.21 H new ATOM 0 HZ PHE A 314 11.981 1.032 -10.283 1.00 0.53 H new ATOM 276 N LEU A 315 5.786 0.835 -15.651 1.00 41.41 N ATOM 277 CA LEU A 315 4.504 0.744 -16.267 1.00 40.44 C ATOM 278 C LEU A 315 3.588 0.397 -15.166 1.00 63.54 C ATOM 279 O LEU A 315 3.586 -0.718 -14.651 1.00 3.15 O ATOM 280 CB LEU A 315 4.433 -0.414 -17.304 1.00 75.44 C ATOM 281 CG LEU A 315 3.493 -0.155 -18.489 1.00 13.32 C ATOM 282 CD1 LEU A 315 3.818 -1.062 -19.685 1.00 22.15 C ATOM 283 CD2 LEU A 315 2.009 -0.244 -18.092 1.00 54.14 C ATOM 0 H LEU A 315 6.387 0.020 -15.777 1.00 41.41 H new ATOM 0 HA LEU A 315 4.268 1.673 -16.787 1.00 40.44 H new ATOM 0 HB2 LEU A 315 5.436 -0.603 -17.687 1.00 75.44 H new ATOM 0 HB3 LEU A 315 4.111 -1.322 -16.794 1.00 75.44 H new ATOM 0 HG LEU A 315 3.669 0.873 -18.805 1.00 13.32 H new ATOM 0 HD11 LEU A 315 3.130 -0.847 -20.502 1.00 22.15 H new ATOM 0 HD12 LEU A 315 4.841 -0.878 -20.014 1.00 22.15 H new ATOM 0 HD13 LEU A 315 3.714 -2.106 -19.389 1.00 22.15 H new ATOM 0 HD21 LEU A 315 1.386 -0.053 -18.966 1.00 54.14 H new ATOM 0 HD22 LEU A 315 1.795 -1.240 -17.705 1.00 54.14 H new ATOM 0 HD23 LEU A 315 1.793 0.498 -17.323 1.00 54.14 H new ATOM 295 N GLU A 316 2.975 1.399 -14.652 1.00 75.43 N ATOM 296 CA GLU A 316 1.900 1.277 -13.782 1.00 15.30 C ATOM 297 C GLU A 316 1.038 2.422 -14.131 1.00 13.31 C ATOM 298 O GLU A 316 -0.092 2.339 -14.544 1.00 42.02 O ATOM 299 CB GLU A 316 2.269 1.287 -12.283 1.00 32.43 C ATOM 300 CG GLU A 316 3.788 1.290 -12.021 1.00 3.53 C ATOM 301 CD GLU A 316 4.032 1.678 -10.595 1.00 41.11 C ATOM 302 OE1 GLU A 316 4.786 0.997 -9.915 1.00 20.13 O ATOM 303 OE2 GLU A 316 3.515 2.760 -10.173 1.00 71.34 O ATOM 0 H GLU A 316 3.234 2.366 -14.846 1.00 75.43 H new ATOM 0 HA GLU A 316 1.421 0.305 -13.902 1.00 15.30 H new ATOM 0 HB2 GLU A 316 1.826 2.166 -11.814 1.00 32.43 H new ATOM 0 HB3 GLU A 316 1.828 0.413 -11.803 1.00 32.43 H new ATOM 0 HG2 GLU A 316 4.207 0.304 -12.221 1.00 3.53 H new ATOM 0 HG3 GLU A 316 4.285 1.990 -12.693 1.00 3.53 H new ATOM 310 N CYS A 317 1.691 3.563 -13.869 1.00 53.42 N ATOM 311 CA CYS A 317 1.140 4.888 -13.871 1.00 43.05 C ATOM 312 C CYS A 317 1.950 5.759 -14.834 1.00 2.30 C ATOM 313 O CYS A 317 1.579 6.894 -15.083 1.00 52.42 O ATOM 314 CB CYS A 317 1.376 5.486 -12.461 1.00 31.35 C ATOM 315 SG CYS A 317 3.067 4.952 -11.920 1.00 24.30 S ATOM 0 H CYS A 317 2.684 3.563 -13.637 1.00 53.42 H new ATOM 0 HA CYS A 317 0.087 4.857 -14.150 1.00 43.05 H new ATOM 0 HB2 CYS A 317 1.305 6.573 -12.487 1.00 31.35 H new ATOM 0 HB3 CYS A 317 0.618 5.134 -11.761 1.00 31.35 H new ATOM 0 HG CYS A 317 2.965 3.928 -11.125 1.00 24.30 H new ATOM 320 N GLY A 318 3.125 5.264 -15.349 1.00 52.45 N ATOM 321 CA GLY A 318 3.914 6.084 -16.270 1.00 33.10 C ATOM 322 C GLY A 318 4.901 6.943 -15.512 1.00 72.43 C ATOM 323 O GLY A 318 5.425 7.920 -16.060 1.00 4.22 O ATOM 0 H GLY A 318 3.513 4.344 -15.141 1.00 52.45 H new ATOM 0 HA2 GLY A 318 4.447 5.441 -16.971 1.00 33.10 H new ATOM 0 HA3 GLY A 318 3.251 6.717 -16.859 1.00 33.10 H new ATOM 327 N HIS A 319 5.200 6.607 -14.226 1.00 34.30 N ATOM 328 CA HIS A 319 6.175 7.400 -13.462 1.00 21.20 C ATOM 329 C HIS A 319 7.524 6.906 -13.917 1.00 62.21 C ATOM 330 O HIS A 319 7.737 5.691 -14.001 1.00 54.24 O ATOM 331 CB HIS A 319 6.097 7.196 -11.905 1.00 11.44 C ATOM 332 CG HIS A 319 5.280 8.250 -11.126 1.00 55.21 C ATOM 333 ND1 HIS A 319 4.433 7.851 -10.075 1.00 71.11 N ATOM 334 CD2 HIS A 319 5.225 9.604 -11.276 1.00 41.04 C ATOM 335 CE1 HIS A 319 3.895 8.968 -9.633 1.00 32.43 C ATOM 336 NE2 HIS A 319 4.338 10.053 -10.318 1.00 24.34 N ATOM 0 H HIS A 319 4.791 5.820 -13.721 1.00 34.30 H new ATOM 0 HA HIS A 319 5.981 8.458 -13.641 1.00 21.20 H new ATOM 0 HB2 HIS A 319 5.668 6.214 -11.708 1.00 11.44 H new ATOM 0 HB3 HIS A 319 7.112 7.186 -11.508 1.00 11.44 H new ATOM 0 HD1 HIS A 319 4.272 6.904 -9.731 1.00 71.11 H new ATOM 0 HD2 HIS A 319 5.764 10.202 -11.996 1.00 41.04 H new ATOM 0 HE1 HIS A 319 3.185 9.016 -8.821 1.00 32.43 H new ATOM 344 N VAL A 320 8.463 7.820 -14.141 1.00 23.20 N ATOM 345 CA VAL A 320 9.794 7.468 -14.589 1.00 11.20 C ATOM 346 C VAL A 320 10.636 7.910 -13.454 1.00 73.52 C ATOM 347 O VAL A 320 10.657 9.105 -13.138 1.00 5.12 O ATOM 348 CB VAL A 320 10.223 8.224 -15.849 1.00 73.32 C ATOM 349 CG1 VAL A 320 11.364 7.450 -16.533 1.00 52.12 C ATOM 350 CG2 VAL A 320 8.997 8.384 -16.772 1.00 42.11 C ATOM 0 H VAL A 320 8.317 8.822 -14.016 1.00 23.20 H new ATOM 0 HA VAL A 320 9.866 6.411 -14.847 1.00 11.20 H new ATOM 0 HB VAL A 320 10.595 9.219 -15.604 1.00 73.32 H new ATOM 0 HG11 VAL A 320 11.676 7.981 -17.432 1.00 52.12 H new ATOM 0 HG12 VAL A 320 12.208 7.367 -15.849 1.00 52.12 H new ATOM 0 HG13 VAL A 320 11.016 6.453 -16.803 1.00 52.12 H new ATOM 0 HG21 VAL A 320 9.289 8.921 -17.674 1.00 42.11 H new ATOM 0 HG22 VAL A 320 8.615 7.400 -17.043 1.00 42.11 H new ATOM 0 HG23 VAL A 320 8.220 8.944 -16.251 1.00 42.11 H new ATOM 360 N CYS A 321 11.311 6.977 -12.741 1.00 65.43 N ATOM 361 CA CYS A 321 11.987 7.449 -11.541 1.00 0.22 C ATOM 362 C CYS A 321 13.154 6.578 -11.149 1.00 51.53 C ATOM 363 O CYS A 321 14.024 7.034 -10.384 1.00 51.33 O ATOM 364 CB CYS A 321 11.028 7.558 -10.320 1.00 24.13 C ATOM 365 SG CYS A 321 9.592 6.423 -10.445 1.00 22.10 S ATOM 0 H CYS A 321 11.393 5.984 -12.958 1.00 65.43 H new ATOM 0 HA CYS A 321 12.353 8.442 -11.804 1.00 0.22 H new ATOM 0 HB2 CYS A 321 11.582 7.338 -9.407 1.00 24.13 H new ATOM 0 HB3 CYS A 321 10.669 8.584 -10.235 1.00 24.13 H new ATOM 0 HG CYS A 321 9.954 5.225 -10.093 1.00 22.10 H new ATOM 371 N SER A 322 13.244 5.319 -11.623 1.00 34.11 N ATOM 372 CA SER A 322 14.315 4.469 -11.142 1.00 22.42 C ATOM 373 C SER A 322 15.273 4.235 -12.241 1.00 62.14 C ATOM 374 O SER A 322 15.097 4.693 -13.322 1.00 5.32 O ATOM 375 CB SER A 322 13.885 3.109 -10.543 1.00 51.01 C ATOM 376 OG SER A 322 14.895 2.663 -9.609 1.00 44.43 O ATOM 0 H SER A 322 12.614 4.897 -12.305 1.00 34.11 H new ATOM 0 HA SER A 322 14.760 5.014 -10.309 1.00 22.42 H new ATOM 0 HB2 SER A 322 12.924 3.207 -10.039 1.00 51.01 H new ATOM 0 HB3 SER A 322 13.755 2.373 -11.336 1.00 51.01 H new ATOM 0 HG SER A 322 14.628 1.802 -9.224 1.00 44.43 H new ATOM 382 N CYS A 323 16.345 3.501 -11.920 1.00 5.25 N ATOM 383 CA CYS A 323 17.406 3.227 -12.850 1.00 1.21 C ATOM 384 C CYS A 323 17.467 1.742 -12.888 1.00 1.33 C ATOM 385 O CYS A 323 17.206 1.116 -11.859 1.00 5.33 O ATOM 386 CB CYS A 323 18.808 3.872 -12.442 1.00 11.13 C ATOM 387 SG CYS A 323 19.770 2.996 -11.141 1.00 60.31 S ATOM 0 H CYS A 323 16.486 3.086 -10.999 1.00 5.25 H new ATOM 0 HA CYS A 323 17.205 3.675 -13.823 1.00 1.21 H new ATOM 0 HB2 CYS A 323 19.426 3.937 -13.337 1.00 11.13 H new ATOM 0 HB3 CYS A 323 18.628 4.892 -12.104 1.00 11.13 H new ATOM 0 HG CYS A 323 20.754 3.749 -10.748 1.00 60.31 H new ATOM 392 N THR A 324 17.815 1.156 -14.052 1.00 73.12 N ATOM 393 CA THR A 324 17.792 -0.294 -14.273 1.00 14.10 C ATOM 394 C THR A 324 18.518 -1.033 -13.175 1.00 0.50 C ATOM 395 O THR A 324 17.981 -1.968 -12.600 1.00 11.40 O ATOM 396 CB THR A 324 18.400 -0.676 -15.615 1.00 24.21 C ATOM 397 OG1 THR A 324 18.158 0.368 -16.568 1.00 40.33 O ATOM 398 CG2 THR A 324 17.771 -1.995 -16.099 1.00 22.34 C ATOM 0 H THR A 324 18.122 1.685 -14.868 1.00 73.12 H new ATOM 0 HA THR A 324 16.741 -0.585 -14.269 1.00 14.10 H new ATOM 0 HB THR A 324 19.476 -0.811 -15.508 1.00 24.21 H new ATOM 0 HG1 THR A 324 18.552 0.121 -17.431 1.00 40.33 H new ATOM 0 HG21 THR A 324 18.203 -2.273 -17.060 1.00 22.34 H new ATOM 0 HG22 THR A 324 17.969 -2.781 -15.371 1.00 22.34 H new ATOM 0 HG23 THR A 324 16.694 -1.866 -16.209 1.00 22.34 H new ATOM 406 N GLU A 325 19.726 -0.573 -12.818 1.00 32.31 N ATOM 407 CA GLU A 325 20.557 -1.274 -11.859 1.00 3.13 C ATOM 408 C GLU A 325 19.899 -1.287 -10.497 1.00 73.11 C ATOM 409 O GLU A 325 20.013 -2.237 -9.774 1.00 53.33 O ATOM 410 CB GLU A 325 21.938 -0.631 -11.724 1.00 13.20 C ATOM 411 CG GLU A 325 22.684 -0.544 -13.077 1.00 20.24 C ATOM 412 CD GLU A 325 22.633 0.893 -13.594 1.00 23.20 C ATOM 413 OE1 GLU A 325 23.721 1.492 -13.843 1.00 0.43 O ATOM 414 OE2 GLU A 325 21.483 1.438 -13.710 1.00 1.21 O ATOM 0 H GLU A 325 20.140 0.284 -13.186 1.00 32.31 H new ATOM 0 HA GLU A 325 20.677 -2.292 -12.231 1.00 3.13 H new ATOM 0 HB2 GLU A 325 21.830 0.370 -11.307 1.00 13.20 H new ATOM 0 HB3 GLU A 325 22.537 -1.207 -11.019 1.00 13.20 H new ATOM 0 HG2 GLU A 325 23.720 -0.861 -12.955 1.00 20.24 H new ATOM 0 HG3 GLU A 325 22.227 -1.219 -13.801 1.00 20.24 H new ATOM 421 N CYS A 326 19.170 -0.211 -10.147 1.00 11.31 N ATOM 422 CA CYS A 326 18.510 -0.140 -8.831 1.00 73.35 C ATOM 423 C CYS A 326 17.457 -1.218 -8.781 1.00 74.41 C ATOM 424 O CYS A 326 17.339 -1.930 -7.784 1.00 34.23 O ATOM 425 CB CYS A 326 17.761 1.212 -8.561 1.00 12.13 C ATOM 426 SG CYS A 326 18.655 2.400 -7.506 1.00 12.13 S ATOM 0 H CYS A 326 19.025 0.604 -10.743 1.00 11.31 H new ATOM 0 HA CYS A 326 19.299 -0.247 -8.086 1.00 73.35 H new ATOM 0 HB2 CYS A 326 17.549 1.689 -9.518 1.00 12.13 H new ATOM 0 HB3 CYS A 326 16.800 0.990 -8.096 1.00 12.13 H new ATOM 0 HG CYS A 326 18.420 3.610 -7.920 1.00 12.13 H new ATOM 431 N TYR A 327 16.686 -1.341 -9.887 1.00 1.14 N ATOM 432 CA TYR A 327 15.558 -2.234 -9.929 1.00 53.51 C ATOM 433 C TYR A 327 16.063 -3.651 -9.859 1.00 40.03 C ATOM 434 O TYR A 327 15.867 -4.343 -8.864 1.00 65.21 O ATOM 435 CB TYR A 327 14.725 -2.049 -11.247 1.00 2.03 C ATOM 436 CG TYR A 327 13.489 -2.909 -11.379 1.00 15.30 C ATOM 437 CD1 TYR A 327 12.276 -2.489 -10.878 1.00 15.14 C ATOM 438 CD2 TYR A 327 13.551 -4.131 -12.015 1.00 22.40 C ATOM 439 CE1 TYR A 327 11.154 -3.273 -11.006 1.00 25.31 C ATOM 440 CE2 TYR A 327 12.428 -4.912 -12.138 1.00 42.42 C ATOM 441 CZ TYR A 327 11.228 -4.484 -11.633 1.00 12.12 C ATOM 442 OH TYR A 327 10.066 -5.290 -11.761 1.00 32.23 O ATOM 0 H TYR A 327 16.844 -0.822 -10.751 1.00 1.14 H new ATOM 0 HA TYR A 327 14.907 -2.010 -9.084 1.00 53.51 H new ATOM 0 HB2 TYR A 327 14.425 -1.004 -11.319 1.00 2.03 H new ATOM 0 HB3 TYR A 327 15.377 -2.253 -12.096 1.00 2.03 H new ATOM 0 HD1 TYR A 327 12.206 -1.534 -10.379 1.00 15.14 H new ATOM 0 HD2 TYR A 327 14.491 -4.477 -12.420 1.00 22.40 H new ATOM 0 HE1 TYR A 327 10.210 -2.930 -10.609 1.00 25.31 H new ATOM 0 HE2 TYR A 327 12.491 -5.869 -12.635 1.00 42.42 H new ATOM 0 HH TYR A 327 10.293 -6.118 -12.233 1.00 32.23 H new ATOM 452 N ARG A 328 16.865 -4.051 -10.876 1.00 14.23 N ATOM 453 CA ARG A 328 17.240 -5.447 -11.046 1.00 1.44 C ATOM 454 C ARG A 328 18.076 -5.923 -9.900 1.00 2.01 C ATOM 455 O ARG A 328 18.118 -7.124 -9.609 1.00 33.14 O ATOM 456 CB ARG A 328 17.983 -5.735 -12.369 1.00 60.12 C ATOM 457 CG ARG A 328 19.200 -4.833 -12.632 1.00 4.13 C ATOM 458 CD ARG A 328 20.476 -5.627 -12.966 1.00 42.02 C ATOM 459 NE ARG A 328 21.052 -5.094 -14.239 1.00 74.14 N ATOM 460 CZ ARG A 328 22.152 -5.689 -14.803 1.00 61.41 C ATOM 461 NH1 ARG A 328 22.755 -6.759 -14.181 1.00 40.03 N ATOM 462 NH2 ARG A 328 22.664 -5.209 -15.982 1.00 74.14 N ATOM 0 H ARG A 328 17.254 -3.421 -11.577 1.00 14.23 H new ATOM 0 HA ARG A 328 16.298 -5.994 -11.077 1.00 1.44 H new ATOM 0 HB2 ARG A 328 18.312 -6.774 -12.366 1.00 60.12 H new ATOM 0 HB3 ARG A 328 17.281 -5.625 -13.196 1.00 60.12 H new ATOM 0 HG2 ARG A 328 18.973 -4.157 -13.456 1.00 4.13 H new ATOM 0 HG3 ARG A 328 19.383 -4.214 -11.754 1.00 4.13 H new ATOM 0 HD2 ARG A 328 21.200 -5.537 -12.156 1.00 42.02 H new ATOM 0 HD3 ARG A 328 20.245 -6.687 -13.070 1.00 42.02 H new ATOM 0 HE ARG A 328 20.625 -4.285 -14.690 1.00 74.14 H new ATOM 0 HH11 ARG A 328 22.384 -7.111 -13.299 1.00 40.03 H new ATOM 0 HH12 ARG A 328 23.573 -7.199 -14.603 1.00 40.03 H new ATOM 0 HH21 ARG A 328 22.227 -4.409 -16.440 1.00 74.14 H new ATOM 0 HH22 ARG A 328 23.482 -5.652 -16.401 1.00 74.14 H new ATOM 476 N ALA A 329 18.755 -4.997 -9.219 1.00 34.12 N ATOM 477 CA ALA A 329 19.583 -5.377 -8.119 1.00 32.33 C ATOM 478 C ALA A 329 18.705 -5.739 -6.954 1.00 20.24 C ATOM 479 O ALA A 329 18.868 -6.796 -6.374 1.00 24.43 O ATOM 480 CB ALA A 329 20.550 -4.271 -7.665 1.00 35.35 C ATOM 0 H ALA A 329 18.736 -3.997 -9.421 1.00 34.12 H new ATOM 0 HA ALA A 329 20.188 -6.218 -8.458 1.00 32.33 H new ATOM 0 HB1 ALA A 329 21.146 -4.631 -6.827 1.00 35.35 H new ATOM 0 HB2 ALA A 329 21.209 -4.003 -8.491 1.00 35.35 H new ATOM 0 HB3 ALA A 329 19.981 -3.394 -7.356 1.00 35.35 H new ATOM 486 N LEU A 330 17.784 -4.838 -6.568 1.00 55.31 N ATOM 487 CA LEU A 330 16.939 -5.054 -5.380 1.00 12.04 C ATOM 488 C LEU A 330 15.859 -6.038 -5.730 1.00 34.21 C ATOM 489 O LEU A 330 15.022 -5.723 -6.553 1.00 64.45 O ATOM 490 CB LEU A 330 16.237 -3.726 -4.943 1.00 2.21 C ATOM 491 CG LEU A 330 15.192 -3.853 -3.805 1.00 11.05 C ATOM 492 CD1 LEU A 330 15.699 -4.657 -2.594 1.00 21.32 C ATOM 493 CD2 LEU A 330 14.634 -2.480 -3.386 1.00 35.24 C ATOM 0 H LEU A 330 17.607 -3.960 -7.057 1.00 55.31 H new ATOM 0 HA LEU A 330 17.572 -5.417 -4.570 1.00 12.04 H new ATOM 0 HB2 LEU A 330 17.005 -3.019 -4.627 1.00 2.21 H new ATOM 0 HB3 LEU A 330 15.745 -3.294 -5.815 1.00 2.21 H new ATOM 0 HG LEU A 330 14.368 -4.433 -4.222 1.00 11.05 H new ATOM 0 HD11 LEU A 330 14.917 -4.706 -1.836 1.00 21.32 H new ATOM 0 HD12 LEU A 330 15.960 -5.667 -2.911 1.00 21.32 H new ATOM 0 HD13 LEU A 330 16.579 -4.169 -2.176 1.00 21.32 H new ATOM 0 HD21 LEU A 330 13.905 -2.612 -2.586 1.00 35.24 H new ATOM 0 HD22 LEU A 330 15.449 -1.848 -3.033 1.00 35.24 H new ATOM 0 HD23 LEU A 330 14.152 -2.007 -4.242 1.00 35.24 H new ATOM 505 N PRO A 331 15.825 -7.257 -5.166 1.00 43.45 N ATOM 506 CA PRO A 331 14.673 -8.068 -5.424 1.00 14.23 C ATOM 507 C PRO A 331 13.663 -7.991 -4.308 1.00 32.41 C ATOM 508 O PRO A 331 13.889 -8.436 -3.183 1.00 72.24 O ATOM 509 CB PRO A 331 15.291 -9.483 -5.468 1.00 20.10 C ATOM 510 CG PRO A 331 16.562 -9.399 -4.573 1.00 42.23 C ATOM 511 CD PRO A 331 16.797 -7.899 -4.292 1.00 11.40 C ATOM 0 HA PRO A 331 14.135 -7.767 -6.323 1.00 14.23 H new ATOM 0 HB2 PRO A 331 14.592 -10.230 -5.091 1.00 20.10 H new ATOM 0 HB3 PRO A 331 15.546 -9.770 -6.488 1.00 20.10 H new ATOM 0 HG2 PRO A 331 16.420 -9.951 -3.644 1.00 42.23 H new ATOM 0 HG3 PRO A 331 17.422 -9.839 -5.077 1.00 42.23 H new ATOM 0 HD2 PRO A 331 16.626 -7.651 -3.244 1.00 11.40 H new ATOM 0 HD3 PRO A 331 17.817 -7.597 -4.529 1.00 11.40 H new ATOM 519 N GLU A 332 12.535 -7.414 -4.620 1.00 4.04 N ATOM 520 CA GLU A 332 11.342 -7.486 -3.846 1.00 11.33 C ATOM 521 C GLU A 332 10.323 -7.335 -4.895 1.00 1.43 C ATOM 522 O GLU A 332 10.677 -7.162 -6.060 1.00 51.41 O ATOM 523 CB GLU A 332 11.168 -6.371 -2.761 1.00 42.54 C ATOM 524 CG GLU A 332 11.937 -5.065 -3.028 1.00 31.41 C ATOM 525 CD GLU A 332 11.183 -3.914 -2.355 1.00 12.14 C ATOM 526 OE1 GLU A 332 10.433 -4.193 -1.370 1.00 22.30 O ATOM 527 OE2 GLU A 332 11.322 -2.757 -2.820 1.00 13.13 O ATOM 0 H GLU A 332 12.425 -6.854 -5.466 1.00 4.04 H new ATOM 0 HA GLU A 332 11.307 -8.399 -3.251 1.00 11.33 H new ATOM 0 HB2 GLU A 332 10.107 -6.137 -2.672 1.00 42.54 H new ATOM 0 HB3 GLU A 332 11.488 -6.771 -1.799 1.00 42.54 H new ATOM 0 HG2 GLU A 332 12.951 -5.135 -2.635 1.00 31.41 H new ATOM 0 HG3 GLU A 332 12.022 -4.887 -4.100 1.00 31.41 H new ATOM 534 N PRO A 333 9.058 -7.392 -4.575 1.00 43.41 N ATOM 535 CA PRO A 333 8.124 -6.729 -5.455 1.00 0.21 C ATOM 536 C PRO A 333 8.287 -5.249 -5.165 1.00 55.03 C ATOM 537 O PRO A 333 8.127 -4.820 -4.016 1.00 73.34 O ATOM 538 CB PRO A 333 6.741 -7.223 -4.996 1.00 53.41 C ATOM 539 CG PRO A 333 6.953 -7.754 -3.570 1.00 33.34 C ATOM 540 CD PRO A 333 8.429 -8.153 -3.481 1.00 61.22 C ATOM 0 HA PRO A 333 8.264 -6.918 -6.519 1.00 0.21 H new ATOM 0 HB2 PRO A 333 6.010 -6.415 -5.010 1.00 53.41 H new ATOM 0 HB3 PRO A 333 6.364 -8.005 -5.655 1.00 53.41 H new ATOM 0 HG2 PRO A 333 6.710 -6.991 -2.830 1.00 33.34 H new ATOM 0 HG3 PRO A 333 6.306 -8.608 -3.372 1.00 33.34 H new ATOM 0 HD2 PRO A 333 8.857 -7.893 -2.513 1.00 61.22 H new ATOM 0 HD3 PRO A 333 8.563 -9.227 -3.610 1.00 61.22 H new ATOM 548 N LYS A 334 8.642 -4.449 -6.174 1.00 63.34 N ATOM 549 CA LYS A 334 8.944 -3.064 -5.908 1.00 42.33 C ATOM 550 C LYS A 334 7.729 -2.250 -6.111 1.00 74.32 C ATOM 551 O LYS A 334 6.856 -2.577 -6.937 1.00 41.42 O ATOM 552 CB LYS A 334 10.073 -2.505 -6.792 1.00 1.23 C ATOM 553 CG LYS A 334 11.459 -2.955 -6.336 1.00 33.31 C ATOM 554 CD LYS A 334 12.318 -3.485 -7.468 1.00 65.11 C ATOM 555 CE LYS A 334 12.162 -4.983 -7.685 1.00 3.41 C ATOM 556 NZ LYS A 334 13.062 -5.443 -8.753 1.00 42.02 N ATOM 0 H LYS A 334 8.722 -4.736 -7.150 1.00 63.34 H new ATOM 0 HA LYS A 334 9.288 -3.011 -4.875 1.00 42.33 H new ATOM 0 HB2 LYS A 334 9.913 -2.823 -7.822 1.00 1.23 H new ATOM 0 HB3 LYS A 334 10.029 -1.416 -6.785 1.00 1.23 H new ATOM 0 HG2 LYS A 334 11.969 -2.116 -5.864 1.00 33.31 H new ATOM 0 HG3 LYS A 334 11.351 -3.730 -5.577 1.00 33.31 H new ATOM 0 HD2 LYS A 334 12.059 -2.962 -8.388 1.00 65.11 H new ATOM 0 HD3 LYS A 334 13.364 -3.261 -7.258 1.00 65.11 H new ATOM 0 HE2 LYS A 334 12.383 -5.516 -6.760 1.00 3.41 H new ATOM 0 HE3 LYS A 334 11.129 -5.213 -7.947 1.00 3.41 H new ATOM 0 HZ1 LYS A 334 13.190 -6.472 -8.680 1.00 42.02 H new ATOM 0 HZ2 LYS A 334 12.649 -5.211 -9.679 1.00 42.02 H new ATOM 0 HZ3 LYS A 334 13.984 -4.972 -8.657 1.00 42.02 H new ATOM 570 N LYS A 335 7.644 -1.174 -5.328 1.00 53.21 N ATOM 571 CA LYS A 335 6.563 -0.259 -5.416 1.00 2.12 C ATOM 572 C LYS A 335 7.112 0.968 -6.068 1.00 32.14 C ATOM 573 O LYS A 335 8.312 1.235 -6.023 1.00 5.11 O ATOM 574 CB LYS A 335 5.979 0.144 -4.035 1.00 11.43 C ATOM 575 CG LYS A 335 5.689 -1.051 -3.111 1.00 64.11 C ATOM 576 CD LYS A 335 4.452 -1.876 -3.534 1.00 32.13 C ATOM 577 CE LYS A 335 4.764 -3.346 -3.867 1.00 3.03 C ATOM 578 NZ LYS A 335 5.613 -3.948 -2.816 1.00 3.33 N ATOM 0 H LYS A 335 8.338 -0.933 -4.620 1.00 53.21 H new ATOM 0 HA LYS A 335 5.751 -0.729 -5.971 1.00 2.12 H new ATOM 0 HB2 LYS A 335 6.679 0.815 -3.537 1.00 11.43 H new ATOM 0 HB3 LYS A 335 5.057 0.703 -4.190 1.00 11.43 H new ATOM 0 HG2 LYS A 335 6.561 -1.704 -3.091 1.00 64.11 H new ATOM 0 HG3 LYS A 335 5.541 -0.686 -2.095 1.00 64.11 H new ATOM 0 HD2 LYS A 335 3.715 -1.844 -2.731 1.00 32.13 H new ATOM 0 HD3 LYS A 335 3.995 -1.406 -4.405 1.00 32.13 H new ATOM 0 HE2 LYS A 335 3.835 -3.909 -3.959 1.00 3.03 H new ATOM 0 HE3 LYS A 335 5.270 -3.407 -4.830 1.00 3.03 H new ATOM 0 HZ1 LYS A 335 6.584 -4.054 -3.173 1.00 3.33 H new ATOM 0 HZ2 LYS A 335 5.617 -3.332 -1.978 1.00 3.33 H new ATOM 0 HZ3 LYS A 335 5.236 -4.882 -2.558 1.00 3.33 H new ATOM 592 N CYS A 336 6.224 1.718 -6.732 1.00 61.41 N ATOM 593 CA CYS A 336 6.562 2.991 -7.349 1.00 71.43 C ATOM 594 C CYS A 336 7.058 3.898 -6.237 1.00 61.25 C ATOM 595 O CYS A 336 6.289 4.236 -5.373 1.00 34.14 O ATOM 596 CB CYS A 336 5.313 3.670 -7.964 1.00 32.33 C ATOM 597 SG CYS A 336 5.686 4.750 -9.397 1.00 64.11 S ATOM 0 H CYS A 336 5.247 1.451 -6.853 1.00 61.41 H new ATOM 0 HA CYS A 336 7.299 2.825 -8.135 1.00 71.43 H new ATOM 0 HB2 CYS A 336 4.609 2.899 -8.276 1.00 32.33 H new ATOM 0 HB3 CYS A 336 4.817 4.262 -7.195 1.00 32.33 H new ATOM 0 HG CYS A 336 4.700 4.704 -10.243 1.00 64.11 H new ATOM 602 N PRO A 337 8.294 4.369 -6.300 1.00 34.42 N ATOM 603 CA PRO A 337 8.862 5.207 -5.219 1.00 21.33 C ATOM 604 C PRO A 337 8.130 6.504 -5.004 1.00 73.22 C ATOM 605 O PRO A 337 8.278 7.145 -3.985 1.00 63.54 O ATOM 606 CB PRO A 337 10.314 5.486 -5.657 1.00 45.24 C ATOM 607 CG PRO A 337 10.350 5.164 -7.145 1.00 3.53 C ATOM 608 CD PRO A 337 9.260 4.124 -7.381 1.00 43.01 C ATOM 0 HA PRO A 337 8.784 4.685 -4.265 1.00 21.33 H new ATOM 0 HB2 PRO A 337 10.589 6.524 -5.472 1.00 45.24 H new ATOM 0 HB3 PRO A 337 11.019 4.866 -5.103 1.00 45.24 H new ATOM 0 HG2 PRO A 337 10.170 6.059 -7.741 1.00 3.53 H new ATOM 0 HG3 PRO A 337 11.327 4.777 -7.436 1.00 3.53 H new ATOM 0 HD2 PRO A 337 8.800 4.244 -8.362 1.00 43.01 H new ATOM 0 HD3 PRO A 337 9.659 3.111 -7.337 1.00 43.01 H new ATOM 616 N ILE A 338 7.344 6.931 -6.005 1.00 63.43 N ATOM 617 CA ILE A 338 6.643 8.175 -5.900 1.00 31.43 C ATOM 618 C ILE A 338 5.228 7.926 -5.407 1.00 42.52 C ATOM 619 O ILE A 338 4.719 8.685 -4.607 1.00 3.14 O ATOM 620 CB ILE A 338 6.547 8.928 -7.230 1.00 53.34 C ATOM 621 CG1 ILE A 338 7.734 8.620 -8.167 1.00 0.02 C ATOM 622 CG2 ILE A 338 6.456 10.427 -6.933 1.00 15.10 C ATOM 623 CD1 ILE A 338 9.049 9.245 -7.700 1.00 54.23 C ATOM 0 H ILE A 338 7.193 6.425 -6.877 1.00 63.43 H new ATOM 0 HA ILE A 338 7.214 8.787 -5.202 1.00 31.43 H new ATOM 0 HB ILE A 338 5.653 8.595 -7.757 1.00 53.34 H new ATOM 0 HG12 ILE A 338 7.859 7.540 -8.241 1.00 0.02 H new ATOM 0 HG13 ILE A 338 7.502 8.983 -9.168 1.00 0.02 H new ATOM 0 HG21 ILE A 338 6.387 10.980 -7.870 1.00 15.10 H new ATOM 0 HG22 ILE A 338 5.571 10.625 -6.329 1.00 15.10 H new ATOM 0 HG23 ILE A 338 7.345 10.745 -6.389 1.00 15.10 H new ATOM 0 HD11 ILE A 338 9.843 8.990 -8.402 1.00 54.23 H new ATOM 0 HD12 ILE A 338 8.940 10.329 -7.653 1.00 54.23 H new ATOM 0 HD13 ILE A 338 9.303 8.862 -6.711 1.00 54.23 H new ATOM 635 N CYS A 339 4.575 6.813 -5.850 1.00 23.50 N ATOM 636 CA CYS A 339 3.123 6.713 -5.621 1.00 62.11 C ATOM 637 C CYS A 339 2.756 5.439 -4.875 1.00 22.20 C ATOM 638 O CYS A 339 1.592 5.208 -4.602 1.00 44.02 O ATOM 639 CB CYS A 339 2.300 6.806 -6.955 1.00 74.34 C ATOM 640 SG CYS A 339 2.372 5.299 -7.970 1.00 23.45 S ATOM 0 H CYS A 339 5.005 6.026 -6.335 1.00 23.50 H new ATOM 0 HA CYS A 339 2.858 7.569 -5.001 1.00 62.11 H new ATOM 0 HB2 CYS A 339 1.259 7.021 -6.714 1.00 74.34 H new ATOM 0 HB3 CYS A 339 2.671 7.646 -7.542 1.00 74.34 H new ATOM 0 HG CYS A 339 1.430 5.334 -8.866 1.00 23.45 H new ATOM 645 N ARG A 340 3.742 4.554 -4.635 1.00 0.23 N ATOM 646 CA ARG A 340 3.558 3.315 -3.854 1.00 44.01 C ATOM 647 C ARG A 340 2.669 2.287 -4.540 1.00 41.33 C ATOM 648 O ARG A 340 2.245 1.325 -3.919 1.00 40.31 O ATOM 649 CB ARG A 340 3.107 3.514 -2.393 1.00 2.21 C ATOM 650 CG ARG A 340 4.084 4.364 -1.570 1.00 62.24 C ATOM 651 CD ARG A 340 5.501 3.754 -1.463 1.00 24.30 C ATOM 652 NE ARG A 340 6.488 4.877 -1.472 1.00 41.44 N ATOM 653 CZ ARG A 340 7.835 4.627 -1.435 1.00 5.34 C ATOM 654 NH1 ARG A 340 8.303 3.337 -1.353 1.00 52.12 N ATOM 655 NH2 ARG A 340 8.716 5.673 -1.490 1.00 23.13 N ATOM 0 H ARG A 340 4.694 4.679 -4.979 1.00 0.23 H new ATOM 0 HA ARG A 340 4.573 2.919 -3.811 1.00 44.01 H new ATOM 0 HB2 ARG A 340 2.126 3.988 -2.384 1.00 2.21 H new ATOM 0 HB3 ARG A 340 2.994 2.539 -1.918 1.00 2.21 H new ATOM 0 HG2 ARG A 340 4.157 5.354 -2.019 1.00 62.24 H new ATOM 0 HG3 ARG A 340 3.679 4.498 -0.567 1.00 62.24 H new ATOM 0 HD2 ARG A 340 5.596 3.170 -0.548 1.00 24.30 H new ATOM 0 HD3 ARG A 340 5.688 3.075 -2.295 1.00 24.30 H new ATOM 0 HE ARG A 340 6.155 5.840 -1.506 1.00 41.44 H new ATOM 0 HH11 ARG A 340 7.646 2.557 -1.319 1.00 52.12 H new ATOM 0 HH12 ARG A 340 9.307 3.160 -1.326 1.00 52.12 H new ATOM 0 HH21 ARG A 340 8.368 6.630 -1.558 1.00 23.13 H new ATOM 0 HH22 ARG A 340 9.720 5.496 -1.463 1.00 23.13 H new ATOM 669 N GLN A 341 2.367 2.461 -5.844 1.00 53.15 N ATOM 670 CA GLN A 341 1.622 1.426 -6.567 1.00 53.13 C ATOM 671 C GLN A 341 2.609 0.354 -6.869 1.00 72.12 C ATOM 672 O GLN A 341 3.773 0.660 -7.126 1.00 65.32 O ATOM 673 CB GLN A 341 1.130 1.881 -7.947 1.00 23.21 C ATOM 674 CG GLN A 341 -0.118 2.747 -7.945 1.00 72.31 C ATOM 675 CD GLN A 341 -0.225 3.337 -9.348 1.00 1.15 C ATOM 676 OE1 GLN A 341 0.807 3.719 -9.948 1.00 63.43 O ATOM 677 NE2 GLN A 341 -1.447 3.415 -9.895 1.00 64.15 N ATOM 0 H GLN A 341 2.620 3.280 -6.396 1.00 53.15 H new ATOM 0 HA GLN A 341 0.766 1.142 -5.954 1.00 53.13 H new ATOM 0 HB2 GLN A 341 1.933 2.433 -8.436 1.00 23.21 H new ATOM 0 HB3 GLN A 341 0.936 0.997 -8.554 1.00 23.21 H new ATOM 0 HG2 GLN A 341 -1.002 2.157 -7.702 1.00 72.31 H new ATOM 0 HG3 GLN A 341 -0.045 3.535 -7.195 1.00 72.31 H new ATOM 0 HE21 GLN A 341 -2.261 3.093 -9.372 1.00 64.15 H new ATOM 0 HE22 GLN A 341 -1.562 3.797 -10.834 1.00 64.15 H new ATOM 686 N ALA A 342 2.161 -0.916 -6.842 1.00 72.33 N ATOM 687 CA ALA A 342 2.999 -2.037 -7.247 1.00 40.11 C ATOM 688 C ALA A 342 3.369 -1.841 -8.704 1.00 22.54 C ATOM 689 O ALA A 342 2.616 -1.227 -9.478 1.00 31.10 O ATOM 690 CB ALA A 342 2.301 -3.401 -7.114 1.00 13.42 C ATOM 0 H ALA A 342 1.223 -1.181 -6.543 1.00 72.33 H new ATOM 0 HA ALA A 342 3.867 -2.050 -6.587 1.00 40.11 H new ATOM 0 HB1 ALA A 342 2.982 -4.191 -7.432 1.00 13.42 H new ATOM 0 HB2 ALA A 342 2.016 -3.564 -6.075 1.00 13.42 H new ATOM 0 HB3 ALA A 342 1.409 -3.416 -7.741 1.00 13.42 H new ATOM 696 N ILE A 343 4.524 -2.368 -9.106 1.00 72.15 N ATOM 697 CA ILE A 343 4.979 -2.226 -10.463 1.00 61.45 C ATOM 698 C ILE A 343 4.382 -3.351 -11.263 1.00 71.34 C ATOM 699 O ILE A 343 4.455 -4.516 -10.877 1.00 40.31 O ATOM 700 CB ILE A 343 6.502 -2.234 -10.540 1.00 13.03 C ATOM 701 CG1 ILE A 343 7.055 -0.995 -9.816 1.00 23.30 C ATOM 702 CG2 ILE A 343 6.981 -2.285 -12.001 1.00 44.44 C ATOM 703 CD1 ILE A 343 8.520 -1.090 -9.510 1.00 45.33 C ATOM 0 H ILE A 343 5.153 -2.896 -8.501 1.00 72.15 H new ATOM 0 HA ILE A 343 4.658 -1.267 -10.869 1.00 61.45 H new ATOM 0 HB ILE A 343 6.879 -3.130 -10.047 1.00 13.03 H new ATOM 0 HG12 ILE A 343 6.876 -0.113 -10.432 1.00 23.30 H new ATOM 0 HG13 ILE A 343 6.505 -0.851 -8.886 1.00 23.30 H new ATOM 0 HG21 ILE A 343 8.071 -2.290 -12.027 1.00 44.44 H new ATOM 0 HG22 ILE A 343 6.603 -3.190 -12.476 1.00 44.44 H new ATOM 0 HG23 ILE A 343 6.609 -1.411 -12.536 1.00 44.44 H new ATOM 0 HD11 ILE A 343 8.845 -0.183 -8.999 1.00 45.33 H new ATOM 0 HD12 ILE A 343 8.703 -1.953 -8.869 1.00 45.33 H new ATOM 0 HD13 ILE A 343 9.079 -1.203 -10.439 1.00 45.33 H new ATOM 715 N THR A 344 3.782 -2.996 -12.418 1.00 34.40 N ATOM 716 CA THR A 344 3.108 -3.947 -13.253 1.00 43.12 C ATOM 717 C THR A 344 4.106 -4.391 -14.313 1.00 75.41 C ATOM 718 O THR A 344 4.135 -5.552 -14.709 1.00 13.44 O ATOM 719 CB THR A 344 1.890 -3.299 -13.905 1.00 21.25 C ATOM 720 OG1 THR A 344 0.886 -3.008 -12.932 1.00 55.15 O ATOM 721 CG2 THR A 344 1.327 -4.161 -15.028 1.00 63.24 C ATOM 0 H THR A 344 3.764 -2.041 -12.775 1.00 34.40 H new ATOM 0 HA THR A 344 2.757 -4.800 -12.673 1.00 43.12 H new ATOM 0 HB THR A 344 2.218 -2.359 -14.349 1.00 21.25 H new ATOM 0 HG1 THR A 344 0.115 -2.592 -13.372 1.00 55.15 H new ATOM 0 HG21 THR A 344 0.461 -3.666 -15.467 1.00 63.24 H new ATOM 0 HG22 THR A 344 2.090 -4.305 -15.793 1.00 63.24 H new ATOM 0 HG23 THR A 344 1.027 -5.130 -14.628 1.00 63.24 H new ATOM 729 N ARG A 345 4.976 -3.475 -14.732 1.00 24.51 N ATOM 730 CA ARG A 345 5.972 -3.795 -15.726 1.00 0.13 C ATOM 731 C ARG A 345 6.963 -2.713 -15.652 1.00 24.52 C ATOM 732 O ARG A 345 6.691 -1.662 -15.082 1.00 52.01 O ATOM 733 CB ARG A 345 5.426 -3.857 -17.182 1.00 40.52 C ATOM 734 CG ARG A 345 5.996 -5.011 -18.016 1.00 75.14 C ATOM 735 CD ARG A 345 5.902 -4.753 -19.525 1.00 64.11 C ATOM 736 NE ARG A 345 6.992 -3.803 -19.910 1.00 73.23 N ATOM 737 CZ ARG A 345 7.097 -3.354 -21.206 1.00 42.14 C ATOM 738 NH1 ARG A 345 6.177 -3.745 -22.150 1.00 41.43 N ATOM 739 NH2 ARG A 345 8.114 -2.512 -21.549 1.00 4.44 N ATOM 0 H ARG A 345 5.004 -2.513 -14.395 1.00 24.51 H new ATOM 0 HA ARG A 345 6.368 -4.788 -15.514 1.00 0.13 H new ATOM 0 HB2 ARG A 345 4.340 -3.949 -17.148 1.00 40.52 H new ATOM 0 HB3 ARG A 345 5.650 -2.915 -17.683 1.00 40.52 H new ATOM 0 HG2 ARG A 345 7.039 -5.171 -17.743 1.00 75.14 H new ATOM 0 HG3 ARG A 345 5.459 -5.928 -17.774 1.00 75.14 H new ATOM 0 HD2 ARG A 345 6.001 -5.688 -20.077 1.00 64.11 H new ATOM 0 HD3 ARG A 345 4.928 -4.335 -19.778 1.00 64.11 H new ATOM 0 HE ARG A 345 7.661 -3.487 -19.208 1.00 73.23 H new ATOM 0 HH11 ARG A 345 5.414 -4.370 -21.890 1.00 41.43 H new ATOM 0 HH12 ARG A 345 6.258 -3.410 -23.110 1.00 41.43 H new ATOM 0 HH21 ARG A 345 8.792 -2.218 -20.846 1.00 4.44 H new ATOM 0 HH22 ARG A 345 8.196 -2.176 -22.509 1.00 4.44 H new ATOM 753 N VAL A 346 8.149 -2.951 -16.189 1.00 34.30 N ATOM 754 CA VAL A 346 9.150 -1.941 -16.206 1.00 20.22 C ATOM 755 C VAL A 346 9.586 -1.803 -17.625 1.00 64.23 C ATOM 756 O VAL A 346 9.846 -2.792 -18.316 1.00 41.44 O ATOM 757 CB VAL A 346 10.347 -2.235 -15.287 1.00 22.53 C ATOM 758 CG1 VAL A 346 10.984 -3.600 -15.626 1.00 40.31 C ATOM 759 CG2 VAL A 346 11.357 -1.072 -15.351 1.00 44.52 C ATOM 0 H VAL A 346 8.424 -3.837 -16.613 1.00 34.30 H new ATOM 0 HA VAL A 346 8.730 -1.015 -15.814 1.00 20.22 H new ATOM 0 HB VAL A 346 10.000 -2.309 -14.256 1.00 22.53 H new ATOM 0 HG11 VAL A 346 11.828 -3.783 -14.961 1.00 40.31 H new ATOM 0 HG12 VAL A 346 10.243 -4.389 -15.497 1.00 40.31 H new ATOM 0 HG13 VAL A 346 11.331 -3.593 -16.659 1.00 40.31 H new ATOM 0 HG21 VAL A 346 12.202 -1.288 -14.697 1.00 44.52 H new ATOM 0 HG22 VAL A 346 11.711 -0.954 -16.375 1.00 44.52 H new ATOM 0 HG23 VAL A 346 10.873 -0.151 -15.026 1.00 44.52 H new