USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 327 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 346 CYS SG : rot 12:sc= -6.33! USER MOD Set 1.2: A 349 CYS SG : rot 180:sc= -0.13 USER MOD Set 1.3: A 353 MET CE :methyl -148:sc= -0.296 (180deg=-1.3) USER MOD Set 1.4: A 367 HIS : no HE2:sc= -10.8! C(o=-20!,f=-36!) USER MOD Set 1.5: A 370 CYS SG : rot -160:sc= -2.15 USER MOD Set 2.1: A 334 HIS : no HE2:sc= -6.49! C(o=-9.4!,f=-14!) USER MOD Set 2.2: A 359 CYS SG : rot 146:sc= -0.684! USER MOD Set 2.3: A 362 CYS SG : rot 144:sc= -2.17! USER MOD Set 2.4: A 377 CYS SG : rot 145:sc= -0.0701! USER MOD Single : A 337 SER OG : rot 180:sc= 0 USER MOD Single : A 338 THR OG1 : rot 180:sc= 0 USER MOD Single : A 339 LYS NZ :NH3+ -167:sc= -0.146 (180deg=-0.46) USER MOD Single : A 340 SER OG : rot 180:sc= 0 USER MOD Single : A 344 GLN : amide:sc= -0.219 X(o=-0.22,f=-0.061) USER MOD Single : A 347 ASN : amide:sc= -0.108 K(o=-0.11,f=-0.93) USER MOD Single : A 350 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 351 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 352 SER OG : rot 180:sc= 0 USER MOD Single : A 358 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 360 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 361 HIS :FLIP no HD1:sc= -0.164 F(o=-1.1,f=-0.16) USER MOD Single : A 365 LYS NZ :NH3+ 162:sc= -0.0125 (180deg=-0.117) USER MOD Single : A 366 CYS SG : rot -103:sc= -0.455 USER MOD Single : A 368 ASN : amide:sc= -0.771 K(o=-0.77,f=-10!) USER MOD Single : A 369 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 371 THR OG1 : rot 180:sc= 0 USER MOD Single : A 372 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N HIS A 334 77.306 -4.040 -10.016 1.00 0.00 N ATOM 52 CA HIS A 334 78.286 -4.687 -9.152 1.00 0.00 C ATOM 53 C HIS A 334 77.593 -5.452 -8.030 1.00 0.00 C ATOM 54 O HIS A 334 76.471 -5.124 -7.644 1.00 0.00 O ATOM 55 CB HIS A 334 79.248 -3.649 -8.567 1.00 0.00 C ATOM 56 CG HIS A 334 79.715 -2.635 -9.567 1.00 0.00 C ATOM 57 ND1 HIS A 334 80.439 -1.530 -9.188 1.00 0.00 N ATOM 58 CD2 HIS A 334 79.526 -2.602 -10.910 1.00 0.00 C ATOM 59 CE1 HIS A 334 80.671 -0.854 -10.301 1.00 0.00 C ATOM 60 NE2 HIS A 334 80.137 -1.465 -11.368 1.00 0.00 N ATOM 0 HA HIS A 334 78.856 -5.396 -9.753 1.00 0.00 H new ATOM 0 HB2 HIS A 334 78.756 -3.134 -7.742 1.00 0.00 H new ATOM 0 HB3 HIS A 334 80.115 -4.163 -8.151 1.00 0.00 H new ATOM 0 HD1 HIS A 334 80.736 -1.282 -8.244 1.00 0.00 H new ATOM 0 HD2 HIS A 334 78.996 -3.332 -11.504 1.00 0.00 H new ATOM 0 HE1 HIS A 334 81.222 0.074 -10.345 1.00 0.00 H new ATOM 68 N ARG A 335 78.262 -6.478 -7.514 1.00 0.00 N ATOM 69 CA ARG A 335 77.700 -7.289 -6.441 1.00 0.00 C ATOM 70 C ARG A 335 78.166 -6.795 -5.076 1.00 0.00 C ATOM 71 O ARG A 335 79.355 -6.840 -4.759 1.00 0.00 O ATOM 72 CB ARG A 335 78.090 -8.757 -6.624 1.00 0.00 C ATOM 73 CG ARG A 335 77.958 -9.248 -8.056 1.00 0.00 C ATOM 74 CD ARG A 335 78.496 -10.662 -8.212 1.00 0.00 C ATOM 75 NE ARG A 335 77.989 -11.558 -7.176 1.00 0.00 N ATOM 76 CZ ARG A 335 76.737 -12.008 -7.131 1.00 0.00 C ATOM 77 NH1 ARG A 335 75.862 -11.648 -8.062 1.00 0.00 N ATOM 78 NH2 ARG A 335 76.359 -12.820 -6.153 1.00 0.00 N ATOM 0 H ARG A 335 79.191 -6.767 -7.821 1.00 0.00 H new ATOM 0 HA ARG A 335 76.615 -7.198 -6.486 1.00 0.00 H new ATOM 0 HB2 ARG A 335 79.120 -8.894 -6.295 1.00 0.00 H new ATOM 0 HB3 ARG A 335 77.465 -9.374 -5.978 1.00 0.00 H new ATOM 0 HG2 ARG A 335 76.910 -9.221 -8.356 1.00 0.00 H new ATOM 0 HG3 ARG A 335 78.498 -8.576 -8.723 1.00 0.00 H new ATOM 0 HD2 ARG A 335 78.220 -11.049 -9.193 1.00 0.00 H new ATOM 0 HD3 ARG A 335 79.585 -10.642 -8.173 1.00 0.00 H new ATOM 0 HE ARG A 335 78.633 -11.857 -6.443 1.00 0.00 H new ATOM 0 HH11 ARG A 335 76.148 -11.024 -8.816 1.00 0.00 H new ATOM 0 HH12 ARG A 335 74.904 -11.996 -8.023 1.00 0.00 H new ATOM 0 HH21 ARG A 335 77.028 -13.100 -5.435 1.00 0.00 H new ATOM 0 HH22 ARG A 335 75.400 -13.165 -6.119 1.00 0.00 H new ATOM 92 N PHE A 336 77.219 -6.324 -4.273 1.00 0.00 N ATOM 93 CA PHE A 336 77.503 -5.822 -2.952 1.00 0.00 C ATOM 94 C PHE A 336 77.151 -6.857 -1.887 1.00 0.00 C ATOM 95 O PHE A 336 76.232 -7.656 -2.063 1.00 0.00 O ATOM 96 CB PHE A 336 76.681 -4.559 -2.734 1.00 0.00 C ATOM 97 CG PHE A 336 77.474 -3.283 -2.755 1.00 0.00 C ATOM 98 CD1 PHE A 336 78.560 -3.110 -1.912 1.00 0.00 C ATOM 99 CD2 PHE A 336 77.126 -2.251 -3.612 1.00 0.00 C ATOM 100 CE1 PHE A 336 79.284 -1.932 -1.924 1.00 0.00 C ATOM 101 CE2 PHE A 336 77.845 -1.070 -3.628 1.00 0.00 C ATOM 102 CZ PHE A 336 78.926 -0.911 -2.783 1.00 0.00 C ATOM 0 H PHE A 336 76.233 -6.283 -4.529 1.00 0.00 H new ATOM 0 HA PHE A 336 78.568 -5.605 -2.869 1.00 0.00 H new ATOM 0 HB2 PHE A 336 75.911 -4.505 -3.504 1.00 0.00 H new ATOM 0 HB3 PHE A 336 76.168 -4.636 -1.775 1.00 0.00 H new ATOM 0 HD1 PHE A 336 78.844 -3.904 -1.238 1.00 0.00 H new ATOM 0 HD2 PHE A 336 76.283 -2.371 -4.276 1.00 0.00 H new ATOM 0 HE1 PHE A 336 80.129 -1.810 -1.262 1.00 0.00 H new ATOM 0 HE2 PHE A 336 77.562 -0.273 -4.300 1.00 0.00 H new ATOM 0 HZ PHE A 336 79.490 0.010 -2.794 1.00 0.00 H new ATOM 112 N SER A 337 77.876 -6.823 -0.777 1.00 0.00 N ATOM 113 CA SER A 337 77.626 -7.748 0.328 1.00 0.00 C ATOM 114 C SER A 337 77.402 -6.973 1.623 1.00 0.00 C ATOM 115 O SER A 337 78.199 -6.110 1.976 1.00 0.00 O ATOM 116 CB SER A 337 78.801 -8.714 0.492 1.00 0.00 C ATOM 117 OG SER A 337 78.748 -9.751 -0.473 1.00 0.00 O ATOM 0 H SER A 337 78.641 -6.168 -0.615 1.00 0.00 H new ATOM 0 HA SER A 337 76.729 -8.324 0.101 1.00 0.00 H new ATOM 0 HB2 SER A 337 79.740 -8.169 0.394 1.00 0.00 H new ATOM 0 HB3 SER A 337 78.785 -9.144 1.494 1.00 0.00 H new ATOM 0 HG SER A 337 79.511 -10.354 -0.348 1.00 0.00 H new ATOM 123 N THR A 338 76.311 -7.274 2.324 1.00 0.00 N ATOM 124 CA THR A 338 75.999 -6.577 3.571 1.00 0.00 C ATOM 125 C THR A 338 76.669 -7.229 4.772 1.00 0.00 C ATOM 126 O THR A 338 76.764 -8.453 4.867 1.00 0.00 O ATOM 127 CB THR A 338 74.488 -6.516 3.799 1.00 0.00 C ATOM 128 OG1 THR A 338 73.836 -5.919 2.692 1.00 0.00 O ATOM 129 CG2 THR A 338 74.105 -5.732 5.040 1.00 0.00 C ATOM 0 H THR A 338 75.634 -7.988 2.054 1.00 0.00 H new ATOM 0 HA THR A 338 76.390 -5.565 3.471 1.00 0.00 H new ATOM 0 HB THR A 338 74.171 -7.551 3.929 1.00 0.00 H new ATOM 0 HG1 THR A 338 72.870 -5.891 2.857 1.00 0.00 H new ATOM 0 HG21 THR A 338 73.020 -5.726 5.146 1.00 0.00 H new ATOM 0 HG22 THR A 338 74.553 -6.198 5.918 1.00 0.00 H new ATOM 0 HG23 THR A 338 74.467 -4.708 4.949 1.00 0.00 H new ATOM 137 N LYS A 339 77.124 -6.386 5.691 1.00 0.00 N ATOM 138 CA LYS A 339 77.783 -6.837 6.906 1.00 0.00 C ATOM 139 C LYS A 339 77.543 -5.840 8.036 1.00 0.00 C ATOM 140 O LYS A 339 77.387 -4.638 7.793 1.00 0.00 O ATOM 141 CB LYS A 339 79.285 -7.008 6.668 1.00 0.00 C ATOM 142 CG LYS A 339 79.675 -8.408 6.222 1.00 0.00 C ATOM 143 CD LYS A 339 81.179 -8.536 6.043 1.00 0.00 C ATOM 144 CE LYS A 339 81.569 -9.934 5.592 1.00 0.00 C ATOM 145 NZ LYS A 339 80.900 -10.987 6.405 1.00 0.00 N ATOM 0 H LYS A 339 77.046 -5.372 5.613 1.00 0.00 H new ATOM 0 HA LYS A 339 77.363 -7.802 7.190 1.00 0.00 H new ATOM 0 HB2 LYS A 339 79.609 -6.292 5.913 1.00 0.00 H new ATOM 0 HB3 LYS A 339 79.820 -6.766 7.586 1.00 0.00 H new ATOM 0 HG2 LYS A 339 79.332 -9.135 6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 339 79.174 -8.645 5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 339 81.523 -7.807 5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 339 81.680 -8.303 6.983 1.00 0.00 H new ATOM 0 HE2 LYS A 339 81.305 -10.064 4.542 1.00 0.00 H new ATOM 0 HE3 LYS A 339 82.650 -10.051 5.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 339 81.350 -11.906 6.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 339 80.988 -10.754 7.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 339 79.893 -11.037 6.148 1.00 0.00 H new ATOM 159 N SER A 340 77.513 -6.343 9.266 1.00 0.00 N ATOM 160 CA SER A 340 77.292 -5.498 10.434 1.00 0.00 C ATOM 161 C SER A 340 78.404 -5.685 11.462 1.00 0.00 C ATOM 162 O SER A 340 78.217 -5.412 12.648 1.00 0.00 O ATOM 163 CB SER A 340 75.937 -5.815 11.068 1.00 0.00 C ATOM 164 OG SER A 340 74.885 -5.159 10.381 1.00 0.00 O ATOM 0 H SER A 340 77.639 -7.332 9.480 1.00 0.00 H new ATOM 0 HA SER A 340 77.299 -4.459 10.105 1.00 0.00 H new ATOM 0 HB2 SER A 340 75.769 -6.892 11.054 1.00 0.00 H new ATOM 0 HB3 SER A 340 75.940 -5.507 12.113 1.00 0.00 H new ATOM 0 HG SER A 340 74.030 -5.380 10.805 1.00 0.00 H new ATOM 224 N GLN A 344 81.805 0.767 9.983 1.00 0.00 N ATOM 225 CA GLN A 344 81.723 2.161 10.399 1.00 0.00 C ATOM 226 C GLN A 344 80.417 2.796 9.924 1.00 0.00 C ATOM 227 O GLN A 344 79.465 2.095 9.579 1.00 0.00 O ATOM 228 CB GLN A 344 82.922 2.944 9.855 1.00 0.00 C ATOM 229 CG GLN A 344 83.584 3.838 10.891 1.00 0.00 C ATOM 230 CD GLN A 344 84.312 3.050 11.962 1.00 0.00 C ATOM 231 OE1 GLN A 344 84.080 3.242 13.155 1.00 0.00 O ATOM 232 NE2 GLN A 344 85.199 2.156 11.539 1.00 0.00 N ATOM 0 HA GLN A 344 81.741 2.195 11.488 1.00 0.00 H new ATOM 0 HB2 GLN A 344 83.660 2.241 9.469 1.00 0.00 H new ATOM 0 HB3 GLN A 344 82.595 3.556 9.015 1.00 0.00 H new ATOM 0 HG2 GLN A 344 84.289 4.504 10.393 1.00 0.00 H new ATOM 0 HG3 GLN A 344 82.827 4.467 11.359 1.00 0.00 H new ATOM 0 HE21 GLN A 344 85.359 2.030 10.540 1.00 0.00 H new ATOM 0 HE22 GLN A 344 85.720 1.596 12.214 1.00 0.00 H new ATOM 241 N VAL A 345 80.379 4.125 9.908 1.00 0.00 N ATOM 242 CA VAL A 345 79.193 4.854 9.476 1.00 0.00 C ATOM 243 C VAL A 345 79.072 4.848 7.954 1.00 0.00 C ATOM 244 O VAL A 345 80.074 4.940 7.245 1.00 0.00 O ATOM 245 CB VAL A 345 79.224 6.312 9.975 1.00 0.00 C ATOM 246 CG1 VAL A 345 77.897 7.003 9.701 1.00 0.00 C ATOM 247 CG2 VAL A 345 79.563 6.362 11.458 1.00 0.00 C ATOM 0 H VAL A 345 81.158 4.719 10.190 1.00 0.00 H new ATOM 0 HA VAL A 345 78.329 4.348 9.907 1.00 0.00 H new ATOM 0 HB VAL A 345 80.002 6.845 9.429 1.00 0.00 H new ATOM 0 HG11 VAL A 345 77.941 8.031 10.061 1.00 0.00 H new ATOM 0 HG12 VAL A 345 77.701 7.002 8.629 1.00 0.00 H new ATOM 0 HG13 VAL A 345 77.097 6.472 10.216 1.00 0.00 H new ATOM 0 HG21 VAL A 345 79.580 7.399 11.792 1.00 0.00 H new ATOM 0 HG22 VAL A 345 78.810 5.811 12.022 1.00 0.00 H new ATOM 0 HG23 VAL A 345 80.542 5.911 11.623 1.00 0.00 H new ATOM 257 N CYS A 346 77.838 4.734 7.462 1.00 0.00 N ATOM 258 CA CYS A 346 77.569 4.709 6.021 1.00 0.00 C ATOM 259 C CYS A 346 78.453 5.705 5.268 1.00 0.00 C ATOM 260 O CYS A 346 78.335 6.916 5.448 1.00 0.00 O ATOM 261 CB CYS A 346 76.090 5.016 5.763 1.00 0.00 C ATOM 262 SG CYS A 346 75.617 5.005 4.003 1.00 0.00 S ATOM 0 H CYS A 346 77.003 4.657 8.043 1.00 0.00 H new ATOM 0 HA CYS A 346 77.803 3.711 5.651 1.00 0.00 H new ATOM 0 HB2 CYS A 346 75.481 4.285 6.295 1.00 0.00 H new ATOM 0 HB3 CYS A 346 75.855 5.994 6.184 1.00 0.00 H new ATOM 0 HG CYS A 346 76.580 4.489 3.298 1.00 0.00 H new ATOM 267 N ASN A 347 79.345 5.183 4.428 1.00 0.00 N ATOM 268 CA ASN A 347 80.255 6.024 3.655 1.00 0.00 C ATOM 269 C ASN A 347 79.494 7.020 2.780 1.00 0.00 C ATOM 270 O ASN A 347 80.055 8.023 2.339 1.00 0.00 O ATOM 271 CB ASN A 347 81.175 5.159 2.785 1.00 0.00 C ATOM 272 CG ASN A 347 82.167 4.363 3.609 1.00 0.00 C ATOM 273 OD1 ASN A 347 81.816 3.351 4.216 1.00 0.00 O ATOM 274 ND2 ASN A 347 83.415 4.817 3.635 1.00 0.00 N ATOM 0 H ASN A 347 79.456 4.182 4.266 1.00 0.00 H new ATOM 0 HA ASN A 347 80.859 6.591 4.363 1.00 0.00 H new ATOM 0 HB2 ASN A 347 80.570 4.475 2.189 1.00 0.00 H new ATOM 0 HB3 ASN A 347 81.716 5.797 2.087 1.00 0.00 H new ATOM 0 HD21 ASN A 347 84.126 4.322 4.173 1.00 0.00 H new ATOM 0 HD22 ASN A 347 83.662 5.660 3.117 1.00 0.00 H new ATOM 281 N VAL A 348 78.219 6.739 2.525 1.00 0.00 N ATOM 282 CA VAL A 348 77.397 7.614 1.697 1.00 0.00 C ATOM 283 C VAL A 348 76.758 8.735 2.521 1.00 0.00 C ATOM 284 O VAL A 348 77.247 9.865 2.525 1.00 0.00 O ATOM 285 CB VAL A 348 76.294 6.818 0.968 1.00 0.00 C ATOM 286 CG1 VAL A 348 75.472 7.729 0.068 1.00 0.00 C ATOM 287 CG2 VAL A 348 76.905 5.679 0.165 1.00 0.00 C ATOM 0 H VAL A 348 77.734 5.914 2.879 1.00 0.00 H new ATOM 0 HA VAL A 348 78.061 8.062 0.957 1.00 0.00 H new ATOM 0 HB VAL A 348 75.626 6.394 1.718 1.00 0.00 H new ATOM 0 HG11 VAL A 348 74.701 7.145 -0.435 1.00 0.00 H new ATOM 0 HG12 VAL A 348 75.003 8.507 0.669 1.00 0.00 H new ATOM 0 HG13 VAL A 348 76.122 8.188 -0.676 1.00 0.00 H new ATOM 0 HG21 VAL A 348 76.114 5.127 -0.343 1.00 0.00 H new ATOM 0 HG22 VAL A 348 77.597 6.085 -0.573 1.00 0.00 H new ATOM 0 HG23 VAL A 348 77.442 5.008 0.836 1.00 0.00 H new ATOM 297 N CYS A 349 75.661 8.422 3.207 1.00 0.00 N ATOM 298 CA CYS A 349 74.957 9.411 4.019 1.00 0.00 C ATOM 299 C CYS A 349 75.578 9.542 5.408 1.00 0.00 C ATOM 300 O CYS A 349 75.370 10.543 6.094 1.00 0.00 O ATOM 301 CB CYS A 349 73.478 9.036 4.143 1.00 0.00 C ATOM 302 SG CYS A 349 73.171 7.517 5.103 1.00 0.00 S ATOM 0 H CYS A 349 75.241 7.493 3.217 1.00 0.00 H new ATOM 0 HA CYS A 349 75.046 10.375 3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 349 72.943 9.863 4.611 1.00 0.00 H new ATOM 0 HB3 CYS A 349 73.061 8.911 3.144 1.00 0.00 H new ATOM 0 HG CYS A 349 71.893 7.286 5.152 1.00 0.00 H new ATOM 307 N GLN A 350 76.336 8.527 5.818 1.00 0.00 N ATOM 308 CA GLN A 350 76.989 8.522 7.128 1.00 0.00 C ATOM 309 C GLN A 350 76.043 8.998 8.230 1.00 0.00 C ATOM 310 O GLN A 350 75.928 10.196 8.491 1.00 0.00 O ATOM 311 CB GLN A 350 78.252 9.391 7.106 1.00 0.00 C ATOM 312 CG GLN A 350 78.042 10.777 6.519 1.00 0.00 C ATOM 313 CD GLN A 350 79.282 11.645 6.618 1.00 0.00 C ATOM 314 OE1 GLN A 350 80.380 11.221 6.257 1.00 0.00 O ATOM 315 NE2 GLN A 350 79.112 12.866 7.110 1.00 0.00 N ATOM 0 H GLN A 350 76.515 7.693 5.259 1.00 0.00 H new ATOM 0 HA GLN A 350 77.271 7.492 7.348 1.00 0.00 H new ATOM 0 HB2 GLN A 350 78.628 9.493 8.124 1.00 0.00 H new ATOM 0 HB3 GLN A 350 79.023 8.878 6.531 1.00 0.00 H new ATOM 0 HG2 GLN A 350 77.750 10.684 5.473 1.00 0.00 H new ATOM 0 HG3 GLN A 350 77.218 11.266 7.038 1.00 0.00 H new ATOM 0 HE21 GLN A 350 78.183 13.176 7.397 1.00 0.00 H new ATOM 0 HE22 GLN A 350 79.910 13.495 7.201 1.00 0.00 H new ATOM 324 N LYS A 351 75.372 8.049 8.875 1.00 0.00 N ATOM 325 CA LYS A 351 74.439 8.366 9.951 1.00 0.00 C ATOM 326 C LYS A 351 74.560 7.357 11.089 1.00 0.00 C ATOM 327 O LYS A 351 75.304 6.382 10.991 1.00 0.00 O ATOM 328 CB LYS A 351 73.005 8.387 9.420 1.00 0.00 C ATOM 329 CG LYS A 351 72.618 9.703 8.765 1.00 0.00 C ATOM 330 CD LYS A 351 71.130 9.978 8.904 1.00 0.00 C ATOM 331 CE LYS A 351 70.565 10.636 7.656 1.00 0.00 C ATOM 332 NZ LYS A 351 71.024 12.046 7.515 1.00 0.00 N ATOM 0 H LYS A 351 75.457 7.053 8.671 1.00 0.00 H new ATOM 0 HA LYS A 351 74.689 9.354 10.338 1.00 0.00 H new ATOM 0 HB2 LYS A 351 72.882 7.581 8.697 1.00 0.00 H new ATOM 0 HB3 LYS A 351 72.319 8.184 10.242 1.00 0.00 H new ATOM 0 HG2 LYS A 351 73.183 10.517 9.219 1.00 0.00 H new ATOM 0 HG3 LYS A 351 72.887 9.678 7.709 1.00 0.00 H new ATOM 0 HD2 LYS A 351 70.603 9.043 9.094 1.00 0.00 H new ATOM 0 HD3 LYS A 351 70.957 10.622 9.766 1.00 0.00 H new ATOM 0 HE2 LYS A 351 70.867 10.066 6.777 1.00 0.00 H new ATOM 0 HE3 LYS A 351 69.476 10.611 7.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 351 70.617 12.459 6.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 351 70.714 12.596 8.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 351 72.062 12.069 7.453 1.00 0.00 H new ATOM 346 N SER A 352 73.824 7.598 12.169 1.00 0.00 N ATOM 347 CA SER A 352 73.850 6.711 13.327 1.00 0.00 C ATOM 348 C SER A 352 73.316 5.327 12.970 1.00 0.00 C ATOM 349 O SER A 352 72.107 5.096 12.975 1.00 0.00 O ATOM 350 CB SER A 352 73.026 7.307 14.470 1.00 0.00 C ATOM 351 OG SER A 352 72.796 6.349 15.488 1.00 0.00 O ATOM 0 H SER A 352 73.202 8.400 12.267 1.00 0.00 H new ATOM 0 HA SER A 352 74.887 6.608 13.648 1.00 0.00 H new ATOM 0 HB2 SER A 352 73.548 8.168 14.888 1.00 0.00 H new ATOM 0 HB3 SER A 352 72.073 7.669 14.085 1.00 0.00 H new ATOM 0 HG SER A 352 72.269 6.756 16.207 1.00 0.00 H new ATOM 357 N MET A 353 74.227 4.409 12.660 1.00 0.00 N ATOM 358 CA MET A 353 73.852 3.045 12.299 1.00 0.00 C ATOM 359 C MET A 353 75.092 2.205 12.018 1.00 0.00 C ATOM 360 O MET A 353 76.215 2.703 12.089 1.00 0.00 O ATOM 361 CB MET A 353 72.938 3.046 11.068 1.00 0.00 C ATOM 362 CG MET A 353 73.258 4.144 10.065 1.00 0.00 C ATOM 363 SD MET A 353 71.998 5.434 10.018 1.00 0.00 S ATOM 364 CE MET A 353 70.545 4.473 9.602 1.00 0.00 C ATOM 0 H MET A 353 75.232 4.585 12.652 1.00 0.00 H new ATOM 0 HA MET A 353 73.313 2.609 13.140 1.00 0.00 H new ATOM 0 HB2 MET A 353 73.014 2.079 10.570 1.00 0.00 H new ATOM 0 HB3 MET A 353 71.904 3.156 11.395 1.00 0.00 H new ATOM 0 HG2 MET A 353 74.220 4.591 10.316 1.00 0.00 H new ATOM 0 HG3 MET A 353 73.360 3.705 9.072 1.00 0.00 H new ATOM 0 HE1 MET A 353 69.866 5.081 9.004 1.00 0.00 H new ATOM 0 HE2 MET A 353 70.842 3.593 9.032 1.00 0.00 H new ATOM 0 HE3 MET A 353 70.042 4.160 10.517 1.00 0.00 H new ATOM 374 N ILE A 354 74.883 0.953 11.626 1.00 0.00 N ATOM 375 CA ILE A 354 75.956 0.095 11.257 1.00 0.00 C ATOM 376 C ILE A 354 75.512 -0.717 10.081 1.00 0.00 C ATOM 377 O ILE A 354 74.939 -1.801 10.186 1.00 0.00 O ATOM 378 CB ILE A 354 76.368 -0.848 12.383 1.00 0.00 C ATOM 379 CG1 ILE A 354 76.985 -0.052 13.529 1.00 0.00 C ATOM 380 CG2 ILE A 354 77.334 -1.915 11.875 1.00 0.00 C ATOM 381 CD1 ILE A 354 76.014 0.255 14.647 1.00 0.00 C ATOM 0 H ILE A 354 73.960 0.524 11.562 1.00 0.00 H new ATOM 0 HA ILE A 354 76.822 0.714 11.022 1.00 0.00 H new ATOM 0 HB ILE A 354 75.479 -1.359 12.754 1.00 0.00 H new ATOM 0 HG12 ILE A 354 77.828 -0.611 13.935 1.00 0.00 H new ATOM 0 HG13 ILE A 354 77.382 0.884 13.137 1.00 0.00 H new ATOM 0 HG21 ILE A 354 77.613 -2.575 12.697 1.00 0.00 H new ATOM 0 HG22 ILE A 354 76.852 -2.497 11.090 1.00 0.00 H new ATOM 0 HG23 ILE A 354 78.228 -1.436 11.475 1.00 0.00 H new ATOM 0 HD11 ILE A 354 76.523 0.823 15.426 1.00 0.00 H new ATOM 0 HD12 ILE A 354 75.182 0.841 14.256 1.00 0.00 H new ATOM 0 HD13 ILE A 354 75.636 -0.677 15.066 1.00 0.00 H new ATOM 393 N PHE A 355 75.836 -0.159 8.989 1.00 0.00 N ATOM 394 CA PHE A 355 75.569 -0.733 7.682 1.00 0.00 C ATOM 395 C PHE A 355 76.780 -0.553 6.779 1.00 0.00 C ATOM 396 O PHE A 355 77.210 0.575 6.533 1.00 0.00 O ATOM 397 CB PHE A 355 74.341 -0.077 7.052 1.00 0.00 C ATOM 398 CG PHE A 355 73.041 -0.547 7.640 1.00 0.00 C ATOM 399 CD1 PHE A 355 72.557 -1.815 7.360 1.00 0.00 C ATOM 400 CD2 PHE A 355 72.303 0.279 8.472 1.00 0.00 C ATOM 401 CE1 PHE A 355 71.361 -2.250 7.899 1.00 0.00 C ATOM 402 CE2 PHE A 355 71.106 -0.151 9.014 1.00 0.00 C ATOM 403 CZ PHE A 355 70.635 -1.417 8.727 1.00 0.00 C ATOM 0 H PHE A 355 76.312 0.742 8.947 1.00 0.00 H new ATOM 0 HA PHE A 355 75.370 -1.798 7.802 1.00 0.00 H new ATOM 0 HB2 PHE A 355 74.415 1.004 7.172 1.00 0.00 H new ATOM 0 HB3 PHE A 355 74.340 -0.280 5.981 1.00 0.00 H new ATOM 0 HD1 PHE A 355 73.121 -2.471 6.713 1.00 0.00 H new ATOM 0 HD2 PHE A 355 72.667 1.270 8.700 1.00 0.00 H new ATOM 0 HE1 PHE A 355 70.995 -3.240 7.673 1.00 0.00 H new ATOM 0 HE2 PHE A 355 70.540 0.503 9.661 1.00 0.00 H new ATOM 0 HZ PHE A 355 69.700 -1.755 9.149 1.00 0.00 H new ATOM 413 N GLY A 356 77.325 -1.651 6.273 1.00 0.00 N ATOM 414 CA GLY A 356 78.472 -1.543 5.395 1.00 0.00 C ATOM 415 C GLY A 356 78.544 -2.657 4.390 1.00 0.00 C ATOM 416 O GLY A 356 78.746 -3.815 4.740 1.00 0.00 O ATOM 0 H GLY A 356 76.999 -2.601 6.451 1.00 0.00 H new ATOM 0 HA2 GLY A 356 78.433 -0.589 4.870 1.00 0.00 H new ATOM 0 HA3 GLY A 356 79.383 -1.541 5.994 1.00 0.00 H new ATOM 420 N VAL A 357 78.398 -2.292 3.137 1.00 0.00 N ATOM 421 CA VAL A 357 78.460 -3.257 2.052 1.00 0.00 C ATOM 422 C VAL A 357 79.665 -2.990 1.168 1.00 0.00 C ATOM 423 O VAL A 357 80.027 -1.840 0.928 1.00 0.00 O ATOM 424 CB VAL A 357 77.179 -3.250 1.192 1.00 0.00 C ATOM 425 CG1 VAL A 357 75.962 -3.576 2.045 1.00 0.00 C ATOM 426 CG2 VAL A 357 77.002 -1.913 0.487 1.00 0.00 C ATOM 0 H VAL A 357 78.235 -1.331 2.838 1.00 0.00 H new ATOM 0 HA VAL A 357 78.552 -4.242 2.510 1.00 0.00 H new ATOM 0 HB VAL A 357 77.279 -4.020 0.427 1.00 0.00 H new ATOM 0 HG11 VAL A 357 75.068 -3.567 1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 357 76.084 -4.563 2.490 1.00 0.00 H new ATOM 0 HG13 VAL A 357 75.862 -2.832 2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 357 76.092 -1.935 -0.112 1.00 0.00 H new ATOM 0 HG22 VAL A 357 76.929 -1.118 1.229 1.00 0.00 H new ATOM 0 HG23 VAL A 357 77.858 -1.727 -0.161 1.00 0.00 H new ATOM 436 N LYS A 358 80.290 -4.057 0.694 1.00 0.00 N ATOM 437 CA LYS A 358 81.462 -3.930 -0.155 1.00 0.00 C ATOM 438 C LYS A 358 81.204 -4.514 -1.537 1.00 0.00 C ATOM 439 O LYS A 358 80.852 -5.687 -1.671 1.00 0.00 O ATOM 440 CB LYS A 358 82.661 -4.628 0.489 1.00 0.00 C ATOM 441 CG LYS A 358 83.965 -4.412 -0.260 1.00 0.00 C ATOM 442 CD LYS A 358 84.911 -5.589 -0.082 1.00 0.00 C ATOM 443 CE LYS A 358 85.902 -5.341 1.044 1.00 0.00 C ATOM 444 NZ LYS A 358 87.009 -6.337 1.038 1.00 0.00 N ATOM 0 H LYS A 358 80.005 -5.018 0.883 1.00 0.00 H new ATOM 0 HA LYS A 358 81.682 -2.868 -0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 358 82.775 -4.267 1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 358 82.459 -5.697 0.549 1.00 0.00 H new ATOM 0 HG2 LYS A 358 83.757 -4.268 -1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 358 84.445 -3.501 0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 358 84.336 -6.491 0.130 1.00 0.00 H new ATOM 0 HD3 LYS A 358 85.452 -5.767 -1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 358 86.316 -4.337 0.949 1.00 0.00 H new ATOM 0 HE3 LYS A 358 85.382 -5.382 2.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 358 87.663 -6.134 1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 358 86.616 -7.293 1.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 358 87.522 -6.281 0.135 1.00 0.00 H new ATOM 458 N CYS A 359 81.397 -3.690 -2.561 1.00 0.00 N ATOM 459 CA CYS A 359 81.208 -4.130 -3.937 1.00 0.00 C ATOM 460 C CYS A 359 82.559 -4.421 -4.567 1.00 0.00 C ATOM 461 O CYS A 359 83.505 -3.649 -4.402 1.00 0.00 O ATOM 462 CB CYS A 359 80.459 -3.074 -4.763 1.00 0.00 C ATOM 463 SG CYS A 359 81.439 -1.590 -5.174 1.00 0.00 S ATOM 0 H CYS A 359 81.684 -2.716 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 359 80.604 -5.037 -3.928 1.00 0.00 H new ATOM 0 HB2 CYS A 359 80.116 -3.534 -5.690 1.00 0.00 H new ATOM 0 HB3 CYS A 359 79.571 -2.765 -4.212 1.00 0.00 H new ATOM 0 HG CYS A 359 81.093 -1.153 -6.348 1.00 0.00 H new ATOM 468 N LYS A 360 82.651 -5.526 -5.294 1.00 0.00 N ATOM 469 CA LYS A 360 83.858 -5.899 -5.936 1.00 0.00 C ATOM 470 C LYS A 360 84.039 -5.087 -7.197 1.00 0.00 C ATOM 471 O LYS A 360 83.332 -4.109 -7.441 1.00 0.00 O ATOM 472 CB LYS A 360 83.808 -7.392 -6.246 1.00 0.00 C ATOM 473 CG LYS A 360 84.667 -8.242 -5.323 1.00 0.00 C ATOM 474 CD LYS A 360 84.358 -7.966 -3.860 1.00 0.00 C ATOM 475 CE LYS A 360 82.976 -8.472 -3.477 1.00 0.00 C ATOM 476 NZ LYS A 360 83.029 -9.839 -2.888 1.00 0.00 N ATOM 0 H LYS A 360 81.878 -6.175 -5.442 1.00 0.00 H new ATOM 0 HA LYS A 360 84.709 -5.701 -5.285 1.00 0.00 H new ATOM 0 HB2 LYS A 360 82.775 -7.732 -6.180 1.00 0.00 H new ATOM 0 HB3 LYS A 360 84.131 -7.550 -7.275 1.00 0.00 H new ATOM 0 HG2 LYS A 360 84.499 -9.297 -5.538 1.00 0.00 H new ATOM 0 HG3 LYS A 360 85.720 -8.041 -5.517 1.00 0.00 H new ATOM 0 HD2 LYS A 360 85.109 -8.445 -3.232 1.00 0.00 H new ATOM 0 HD3 LYS A 360 84.420 -6.894 -3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 360 82.523 -7.786 -2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 360 82.335 -8.481 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 360 82.067 -10.148 -2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 360 83.437 -10.499 -3.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 360 83.619 -9.826 -2.032 1.00 0.00 H new ATOM 490 N HIS A 361 84.994 -5.505 -7.982 1.00 0.00 N ATOM 491 CA HIS A 361 85.324 -4.845 -9.243 1.00 0.00 C ATOM 492 C HIS A 361 85.915 -3.450 -9.010 1.00 0.00 C ATOM 493 O HIS A 361 86.765 -2.995 -9.775 1.00 0.00 O ATOM 494 CB HIS A 361 84.081 -4.740 -10.131 1.00 0.00 C ATOM 495 CG HIS A 361 83.354 -6.038 -10.299 1.00 0.00 C ATOM 496 ND1 HIS A 361 82.571 -6.733 -9.439 1.00 0.00 N flip ATOM 497 CD2 HIS A 361 83.387 -6.774 -11.465 1.00 0.00 C flip ATOM 498 CE1 HIS A 361 82.151 -7.863 -10.096 1.00 0.00 C flip ATOM 499 NE2 HIS A 361 82.655 -7.864 -11.316 1.00 0.00 N flip ATOM 0 H HIS A 361 85.576 -6.317 -7.775 1.00 0.00 H new ATOM 0 HA HIS A 361 86.076 -5.453 -9.745 1.00 0.00 H new ATOM 0 HB2 HIS A 361 83.400 -4.004 -9.703 1.00 0.00 H new ATOM 0 HB3 HIS A 361 84.376 -4.369 -11.112 1.00 0.00 H new ATOM 0 HD2 HIS A 361 83.927 -6.502 -12.360 1.00 0.00 H new ATOM 0 HE1 HIS A 361 81.511 -8.628 -9.681 1.00 0.00 H new ATOM 0 HE2 HIS A 361 82.505 -8.584 -12.023 1.00 0.00 H new ATOM 508 N CYS A 362 85.451 -2.772 -7.962 1.00 0.00 N ATOM 509 CA CYS A 362 85.922 -1.428 -7.641 1.00 0.00 C ATOM 510 C CYS A 362 86.336 -1.322 -6.174 1.00 0.00 C ATOM 511 O CYS A 362 87.296 -0.627 -5.842 1.00 0.00 O ATOM 512 CB CYS A 362 84.829 -0.393 -7.937 1.00 0.00 C ATOM 513 SG CYS A 362 83.410 -1.031 -8.890 1.00 0.00 S ATOM 0 H CYS A 362 84.747 -3.134 -7.319 1.00 0.00 H new ATOM 0 HA CYS A 362 86.793 -1.227 -8.265 1.00 0.00 H new ATOM 0 HB2 CYS A 362 84.463 0.009 -6.992 1.00 0.00 H new ATOM 0 HB3 CYS A 362 85.273 0.437 -8.486 1.00 0.00 H new ATOM 0 HG CYS A 362 82.317 -0.463 -8.474 1.00 0.00 H new ATOM 518 N ARG A 363 85.594 -2.003 -5.301 1.00 0.00 N ATOM 519 CA ARG A 363 85.864 -1.981 -3.863 1.00 0.00 C ATOM 520 C ARG A 363 85.340 -0.690 -3.239 1.00 0.00 C ATOM 521 O ARG A 363 86.112 0.198 -2.877 1.00 0.00 O ATOM 522 CB ARG A 363 87.363 -2.133 -3.579 1.00 0.00 C ATOM 523 CG ARG A 363 88.030 -3.239 -4.381 1.00 0.00 C ATOM 524 CD ARG A 363 87.314 -4.568 -4.201 1.00 0.00 C ATOM 525 NE ARG A 363 88.023 -5.666 -4.854 1.00 0.00 N ATOM 526 CZ ARG A 363 88.069 -5.839 -6.173 1.00 0.00 C ATOM 527 NH1 ARG A 363 87.448 -4.990 -6.982 1.00 0.00 N ATOM 528 NH2 ARG A 363 88.737 -6.864 -6.684 1.00 0.00 N ATOM 0 H ARG A 363 84.796 -2.580 -5.567 1.00 0.00 H new ATOM 0 HA ARG A 363 85.344 -2.827 -3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 363 87.862 -1.188 -3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 363 87.504 -2.332 -2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 363 88.039 -2.969 -5.437 1.00 0.00 H new ATOM 0 HG3 ARG A 363 89.070 -3.340 -4.069 1.00 0.00 H new ATOM 0 HD2 ARG A 363 87.213 -4.784 -3.137 1.00 0.00 H new ATOM 0 HD3 ARG A 363 86.306 -4.494 -4.609 1.00 0.00 H new ATOM 0 HE ARG A 363 88.512 -6.340 -4.264 1.00 0.00 H new ATOM 0 HH11 ARG A 363 86.932 -4.200 -6.594 1.00 0.00 H new ATOM 0 HH12 ARG A 363 87.486 -5.127 -7.992 1.00 0.00 H new ATOM 0 HH21 ARG A 363 89.215 -7.520 -6.066 1.00 0.00 H new ATOM 0 HH22 ARG A 363 88.772 -6.997 -7.695 1.00 0.00 H new ATOM 542 N LEU A 364 84.018 -0.596 -3.120 1.00 0.00 N ATOM 543 CA LEU A 364 83.378 0.585 -2.545 1.00 0.00 C ATOM 544 C LEU A 364 82.618 0.226 -1.272 1.00 0.00 C ATOM 545 O LEU A 364 82.356 -0.947 -1.009 1.00 0.00 O ATOM 546 CB LEU A 364 82.414 1.207 -3.559 1.00 0.00 C ATOM 547 CG LEU A 364 82.161 2.706 -3.383 1.00 0.00 C ATOM 548 CD1 LEU A 364 83.472 3.475 -3.388 1.00 0.00 C ATOM 549 CD2 LEU A 364 81.236 3.220 -4.476 1.00 0.00 C ATOM 0 H LEU A 364 83.368 -1.325 -3.415 1.00 0.00 H new ATOM 0 HA LEU A 364 84.157 1.305 -2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 364 82.807 1.036 -4.561 1.00 0.00 H new ATOM 0 HB3 LEU A 364 81.460 0.684 -3.497 1.00 0.00 H new ATOM 0 HG LEU A 364 81.677 2.862 -2.419 1.00 0.00 H new ATOM 0 HD11 LEU A 364 83.270 4.539 -3.262 1.00 0.00 H new ATOM 0 HD12 LEU A 364 84.102 3.125 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 364 83.985 3.313 -4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 364 81.066 4.288 -4.337 1.00 0.00 H new ATOM 0 HD22 LEU A 364 81.694 3.050 -5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 364 80.284 2.691 -4.425 1.00 0.00 H new ATOM 561 N LYS A 365 82.254 1.239 -0.488 1.00 0.00 N ATOM 562 CA LYS A 365 81.513 1.015 0.745 1.00 0.00 C ATOM 563 C LYS A 365 80.289 1.919 0.799 1.00 0.00 C ATOM 564 O LYS A 365 80.382 3.120 0.552 1.00 0.00 O ATOM 565 CB LYS A 365 82.403 1.266 1.962 1.00 0.00 C ATOM 566 CG LYS A 365 83.520 0.248 2.118 1.00 0.00 C ATOM 567 CD LYS A 365 84.723 0.604 1.259 1.00 0.00 C ATOM 568 CE LYS A 365 85.807 1.289 2.075 1.00 0.00 C ATOM 569 NZ LYS A 365 86.490 0.342 2.999 1.00 0.00 N ATOM 0 H LYS A 365 82.461 2.218 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 365 81.185 -0.024 0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 365 82.839 2.262 1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 365 81.786 1.257 2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 365 83.822 0.195 3.164 1.00 0.00 H new ATOM 0 HG3 LYS A 365 83.154 -0.741 1.841 1.00 0.00 H new ATOM 0 HD2 LYS A 365 85.126 -0.300 0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 365 84.410 1.259 0.446 1.00 0.00 H new ATOM 0 HE2 LYS A 365 86.541 1.733 1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 365 85.368 2.104 2.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 365 87.397 0.749 3.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 365 85.888 0.173 3.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 365 86.663 -0.558 2.508 1.00 0.00 H new ATOM 583 N CYS A 366 79.141 1.332 1.108 1.00 0.00 N ATOM 584 CA CYS A 366 77.895 2.086 1.181 1.00 0.00 C ATOM 585 C CYS A 366 76.857 1.358 2.028 1.00 0.00 C ATOM 586 O CYS A 366 76.960 0.153 2.250 1.00 0.00 O ATOM 587 CB CYS A 366 77.341 2.333 -0.223 1.00 0.00 C ATOM 588 SG CYS A 366 76.866 0.829 -1.106 1.00 0.00 S ATOM 0 H CYS A 366 79.046 0.337 1.312 1.00 0.00 H new ATOM 0 HA CYS A 366 78.112 3.043 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 366 76.472 2.987 -0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 366 78.091 2.864 -0.809 1.00 0.00 H new ATOM 0 HG CYS A 366 77.782 0.531 -1.979 1.00 0.00 H new ATOM 594 N HIS A 367 75.849 2.097 2.485 1.00 0.00 N ATOM 595 CA HIS A 367 74.768 1.527 3.291 1.00 0.00 C ATOM 596 C HIS A 367 74.272 0.227 2.669 1.00 0.00 C ATOM 597 O HIS A 367 74.629 -0.093 1.536 1.00 0.00 O ATOM 598 CB HIS A 367 73.609 2.520 3.368 1.00 0.00 C ATOM 599 CG HIS A 367 73.280 2.981 4.751 1.00 0.00 C ATOM 600 ND1 HIS A 367 73.409 4.297 5.102 1.00 0.00 N ATOM 601 CD2 HIS A 367 72.812 2.280 5.811 1.00 0.00 C ATOM 602 CE1 HIS A 367 73.018 4.377 6.361 1.00 0.00 C ATOM 603 NE2 HIS A 367 72.647 3.177 6.836 1.00 0.00 N ATOM 0 H HIS A 367 75.757 3.098 2.311 1.00 0.00 H new ATOM 0 HA HIS A 367 75.149 1.322 4.292 1.00 0.00 H new ATOM 0 HB2 HIS A 367 73.851 3.389 2.756 1.00 0.00 H new ATOM 0 HB3 HIS A 367 72.723 2.059 2.931 1.00 0.00 H new ATOM 0 HD1 HIS A 367 73.740 5.060 4.512 1.00 0.00 H new ATOM 0 HD2 HIS A 367 72.608 1.220 5.843 1.00 0.00 H new ATOM 0 HE1 HIS A 367 72.999 5.291 6.935 1.00 0.00 H new ATOM 611 N ASN A 368 73.433 -0.510 3.396 1.00 0.00 N ATOM 612 CA ASN A 368 72.883 -1.764 2.881 1.00 0.00 C ATOM 613 C ASN A 368 72.546 -1.618 1.400 1.00 0.00 C ATOM 614 O ASN A 368 72.921 -2.452 0.577 1.00 0.00 O ATOM 615 CB ASN A 368 71.634 -2.164 3.669 1.00 0.00 C ATOM 616 CG ASN A 368 70.620 -1.040 3.756 1.00 0.00 C ATOM 617 OD1 ASN A 368 70.914 0.106 3.415 1.00 0.00 O ATOM 618 ND2 ASN A 368 69.416 -1.363 4.216 1.00 0.00 N ATOM 0 H ASN A 368 73.121 -0.264 4.335 1.00 0.00 H new ATOM 0 HA ASN A 368 73.632 -2.547 2.998 1.00 0.00 H new ATOM 0 HB2 ASN A 368 71.172 -3.031 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 368 71.924 -2.467 4.675 1.00 0.00 H new ATOM 0 HD21 ASN A 368 68.693 -0.648 4.298 1.00 0.00 H new ATOM 0 HD22 ASN A 368 69.215 -2.325 4.487 1.00 0.00 H new ATOM 625 N LYS A 369 71.859 -0.526 1.075 1.00 0.00 N ATOM 626 CA LYS A 369 71.484 -0.221 -0.302 1.00 0.00 C ATOM 627 C LYS A 369 71.812 1.232 -0.608 1.00 0.00 C ATOM 628 O LYS A 369 72.712 1.532 -1.393 1.00 0.00 O ATOM 629 CB LYS A 369 69.986 -0.461 -0.543 1.00 0.00 C ATOM 630 CG LYS A 369 69.368 -1.510 0.366 1.00 0.00 C ATOM 631 CD LYS A 369 70.148 -2.809 0.310 1.00 0.00 C ATOM 632 CE LYS A 369 69.280 -3.968 -0.153 1.00 0.00 C ATOM 633 NZ LYS A 369 70.087 -5.185 -0.445 1.00 0.00 N ATOM 0 H LYS A 369 71.548 0.168 1.755 1.00 0.00 H new ATOM 0 HA LYS A 369 72.048 -0.883 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 369 69.453 0.480 -0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 369 69.840 -0.764 -1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 369 69.345 -1.140 1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 369 68.335 -1.690 0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 369 70.995 -2.696 -0.367 1.00 0.00 H new ATOM 0 HD3 LYS A 369 70.556 -3.031 1.296 1.00 0.00 H new ATOM 0 HE2 LYS A 369 68.542 -4.198 0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 369 68.729 -3.675 -1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 369 69.458 -5.952 -0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 369 70.775 -4.974 -1.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 369 70.593 -5.481 0.414 1.00 0.00 H new ATOM 647 N CYS A 370 71.067 2.126 0.037 1.00 0.00 N ATOM 648 CA CYS A 370 71.243 3.576 -0.127 1.00 0.00 C ATOM 649 C CYS A 370 71.579 3.947 -1.570 1.00 0.00 C ATOM 650 O CYS A 370 72.297 4.915 -1.824 1.00 0.00 O ATOM 651 CB CYS A 370 72.341 4.079 0.808 1.00 0.00 C ATOM 652 SG CYS A 370 71.719 4.845 2.345 1.00 0.00 S ATOM 0 H CYS A 370 70.324 1.872 0.688 1.00 0.00 H new ATOM 0 HA CYS A 370 70.297 4.054 0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 370 72.992 3.244 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 370 72.953 4.806 0.274 1.00 0.00 H new ATOM 0 HG CYS A 370 72.645 5.598 2.860 1.00 0.00 H new ATOM 657 N THR A 371 71.058 3.168 -2.507 1.00 0.00 N ATOM 658 CA THR A 371 71.300 3.405 -3.926 1.00 0.00 C ATOM 659 C THR A 371 70.874 4.814 -4.328 1.00 0.00 C ATOM 660 O THR A 371 71.467 5.421 -5.220 1.00 0.00 O ATOM 661 CB THR A 371 70.549 2.374 -4.771 1.00 0.00 C ATOM 662 OG1 THR A 371 69.149 2.522 -4.615 1.00 0.00 O ATOM 663 CG2 THR A 371 70.901 0.944 -4.421 1.00 0.00 C ATOM 0 H THR A 371 70.463 2.363 -2.311 1.00 0.00 H new ATOM 0 HA THR A 371 72.370 3.305 -4.106 1.00 0.00 H new ATOM 0 HB THR A 371 70.854 2.566 -5.800 1.00 0.00 H new ATOM 0 HG1 THR A 371 68.686 1.855 -5.164 1.00 0.00 H new ATOM 0 HG21 THR A 371 70.334 0.264 -5.057 1.00 0.00 H new ATOM 0 HG22 THR A 371 71.968 0.783 -4.578 1.00 0.00 H new ATOM 0 HG23 THR A 371 70.655 0.754 -3.376 1.00 0.00 H new ATOM 671 N LYS A 372 69.845 5.327 -3.664 1.00 0.00 N ATOM 672 CA LYS A 372 69.341 6.665 -3.951 1.00 0.00 C ATOM 673 C LYS A 372 70.329 7.734 -3.490 1.00 0.00 C ATOM 674 O LYS A 372 70.336 8.850 -4.009 1.00 0.00 O ATOM 675 CB LYS A 372 67.988 6.879 -3.271 1.00 0.00 C ATOM 676 CG LYS A 372 68.055 6.838 -1.753 1.00 0.00 C ATOM 677 CD LYS A 372 67.700 5.460 -1.218 1.00 0.00 C ATOM 678 CE LYS A 372 67.028 5.548 0.143 1.00 0.00 C ATOM 679 NZ LYS A 372 65.545 5.461 0.037 1.00 0.00 N ATOM 0 H LYS A 372 69.343 4.837 -2.923 1.00 0.00 H new ATOM 0 HA LYS A 372 69.217 6.754 -5.030 1.00 0.00 H new ATOM 0 HB2 LYS A 372 67.583 7.842 -3.582 1.00 0.00 H new ATOM 0 HB3 LYS A 372 67.293 6.114 -3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 372 69.058 7.110 -1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 372 67.372 7.578 -1.337 1.00 0.00 H new ATOM 0 HD2 LYS A 372 67.037 4.955 -1.921 1.00 0.00 H new ATOM 0 HD3 LYS A 372 68.603 4.855 -1.141 1.00 0.00 H new ATOM 0 HE2 LYS A 372 67.394 4.744 0.781 1.00 0.00 H new ATOM 0 HE3 LYS A 372 67.303 6.487 0.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 372 65.125 5.525 0.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 372 65.193 6.243 -0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 372 65.281 4.554 -0.398 1.00 0.00 H new ATOM 693 N GLU A 373 71.161 7.387 -2.512 1.00 0.00 N ATOM 694 CA GLU A 373 72.148 8.321 -1.982 1.00 0.00 C ATOM 695 C GLU A 373 73.505 8.124 -2.651 1.00 0.00 C ATOM 696 O GLU A 373 74.033 9.037 -3.286 1.00 0.00 O ATOM 697 CB GLU A 373 72.283 8.148 -0.469 1.00 0.00 C ATOM 698 CG GLU A 373 71.093 8.680 0.313 1.00 0.00 C ATOM 699 CD GLU A 373 71.283 10.117 0.757 1.00 0.00 C ATOM 700 OE1 GLU A 373 72.122 10.819 0.154 1.00 0.00 O ATOM 701 OE2 GLU A 373 70.594 10.541 1.708 1.00 0.00 O ATOM 0 H GLU A 373 71.171 6.467 -2.071 1.00 0.00 H new ATOM 0 HA GLU A 373 71.803 9.332 -2.197 1.00 0.00 H new ATOM 0 HB2 GLU A 373 72.412 7.090 -0.243 1.00 0.00 H new ATOM 0 HB3 GLU A 373 73.186 8.658 -0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 373 70.197 8.609 -0.304 1.00 0.00 H new ATOM 0 HG3 GLU A 373 70.928 8.052 1.188 1.00 0.00 H new ATOM 708 N ALA A 374 74.068 6.928 -2.502 1.00 0.00 N ATOM 709 CA ALA A 374 75.366 6.616 -3.090 1.00 0.00 C ATOM 710 C ALA A 374 75.353 6.829 -4.602 1.00 0.00 C ATOM 711 O ALA A 374 74.330 6.630 -5.256 1.00 0.00 O ATOM 712 CB ALA A 374 75.766 5.185 -2.762 1.00 0.00 C ATOM 0 H ALA A 374 73.646 6.160 -1.980 1.00 0.00 H new ATOM 0 HA ALA A 374 76.102 7.296 -2.660 1.00 0.00 H new ATOM 0 HB1 ALA A 374 76.737 4.967 -3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 374 75.828 5.063 -1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 374 75.021 4.498 -3.162 1.00 0.00 H new ATOM 718 N PRO A 375 76.496 7.239 -5.178 1.00 0.00 N ATOM 719 CA PRO A 375 76.611 7.479 -6.618 1.00 0.00 C ATOM 720 C PRO A 375 76.714 6.183 -7.414 1.00 0.00 C ATOM 721 O PRO A 375 76.553 5.092 -6.866 1.00 0.00 O ATOM 722 CB PRO A 375 77.906 8.281 -6.733 1.00 0.00 C ATOM 723 CG PRO A 375 78.733 7.824 -5.581 1.00 0.00 C ATOM 724 CD PRO A 375 77.766 7.501 -4.471 1.00 0.00 C ATOM 0 HA PRO A 375 75.737 7.990 -7.021 1.00 0.00 H new ATOM 0 HB2 PRO A 375 78.408 8.090 -7.682 1.00 0.00 H new ATOM 0 HB3 PRO A 375 77.715 9.353 -6.683 1.00 0.00 H new ATOM 0 HG2 PRO A 375 79.324 6.948 -5.849 1.00 0.00 H new ATOM 0 HG3 PRO A 375 79.434 8.600 -5.273 1.00 0.00 H new ATOM 0 HD2 PRO A 375 78.091 6.633 -3.897 1.00 0.00 H new ATOM 0 HD3 PRO A 375 77.670 8.330 -3.770 1.00 0.00 H new ATOM 732 N ALA A 376 76.984 6.309 -8.709 1.00 0.00 N ATOM 733 CA ALA A 376 77.109 5.147 -9.579 1.00 0.00 C ATOM 734 C ALA A 376 78.497 4.527 -9.465 1.00 0.00 C ATOM 735 O ALA A 376 79.483 5.098 -9.931 1.00 0.00 O ATOM 736 CB ALA A 376 76.818 5.533 -11.021 1.00 0.00 C ATOM 0 H ALA A 376 77.120 7.204 -9.178 1.00 0.00 H new ATOM 0 HA ALA A 376 76.378 4.403 -9.260 1.00 0.00 H new ATOM 0 HB1 ALA A 376 76.915 4.655 -11.659 1.00 0.00 H new ATOM 0 HB2 ALA A 376 75.804 5.925 -11.095 1.00 0.00 H new ATOM 0 HB3 ALA A 376 77.526 6.296 -11.343 1.00 0.00 H new ATOM 742 N CYS A 377 78.568 3.354 -8.842 1.00 0.00 N ATOM 743 CA CYS A 377 79.837 2.656 -8.666 1.00 0.00 C ATOM 744 C CYS A 377 80.527 2.434 -10.009 1.00 0.00 C ATOM 745 O CYS A 377 79.921 1.928 -10.953 1.00 0.00 O ATOM 746 CB CYS A 377 79.610 1.314 -7.966 1.00 0.00 C ATOM 747 SG CYS A 377 81.005 0.773 -6.925 1.00 0.00 S ATOM 0 H CYS A 377 77.762 2.867 -8.451 1.00 0.00 H new ATOM 0 HA CYS A 377 80.483 3.277 -8.046 1.00 0.00 H new ATOM 0 HB2 CYS A 377 78.715 1.386 -7.347 1.00 0.00 H new ATOM 0 HB3 CYS A 377 79.416 0.551 -8.720 1.00 0.00 H new ATOM 0 HG CYS A 377 80.550 0.148 -5.880 1.00 0.00 H new