USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 463 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 69 THR OG1 : rot -130:sc= -1.02 USER MOD Set 1.2: A 70 ASN : amide:sc= 0.66 K(o=0.4,f=-4.7!) USER MOD Set 1.3: A 74 CYS SG : rot -57:sc= 0.766 USER MOD Set 2.1: A 27 CYS SG : rot 90:sc= -2.73! USER MOD Set 2.2: A 38 HIS : no HE2:sc= -6.62! C(o=-13!,f=-19!) USER MOD Set 2.3: A 51 CYS SG : rot 162:sc= -0.128 USER MOD Set 2.4: A 54 CYS SG : rot 152:sc= -3.38! USER MOD Set 3.1: A 23 LYS NZ :NH3+ 153:sc= 0.643 (180deg=0.0424) USER MOD Set 3.2: A 60 TYR OH : rot 180:sc= 0.213 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -4.4! K(o=-4.4!,f=-1.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.156) USER MOD Single : A 26 MET CE :methyl 157:sc= -0.375 (180deg=-1.75!) USER MOD Single : A 43 MET CE :methyl 155:sc= -1.56 (180deg=-2.82) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -150:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -179:sc= 1.1 (180deg=1.03) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.669 USER MOD Single : A 58 TYR OH : rot -175:sc= 0.442 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= -0.165 USER MOD Single : A 66 TYR OH : rot 180:sc=0.000337 USER MOD Single : A 67 ASN : amide:sc= -0.202 K(o=-0.2,f=-0.75) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.026 X(o=-0.026,f=0.057) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 6 -5.753 -6.212 3.695 1.00 0.00 N ATOM 78 CA ILE A 6 -5.329 -4.828 3.518 1.00 0.00 C ATOM 79 C ILE A 6 -6.355 -4.037 2.705 1.00 0.00 C ATOM 80 O ILE A 6 -7.058 -4.600 1.867 1.00 0.00 O ATOM 81 CB ILE A 6 -3.945 -4.747 2.836 1.00 0.00 C ATOM 82 CG1 ILE A 6 -3.945 -5.525 1.515 1.00 0.00 C ATOM 83 CG2 ILE A 6 -2.869 -5.275 3.777 1.00 0.00 C ATOM 84 CD1 ILE A 6 -2.637 -5.439 0.755 1.00 0.00 C ATOM 0 HA ILE A 6 -5.252 -4.385 4.511 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.727 -3.704 2.609 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.167 -6.572 1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.748 -5.148 0.882 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.897 -5.214 3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.856 -4.676 4.687 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.084 -6.313 4.029 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.714 -6.014 -0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.422 -4.397 0.517 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.832 -5.844 1.369 1.00 0.00 H new ATOM 96 N PRO A 7 -6.456 -2.720 2.951 1.00 0.00 N ATOM 97 CA PRO A 7 -7.436 -1.854 2.299 1.00 0.00 C ATOM 98 C PRO A 7 -6.999 -1.391 0.907 1.00 0.00 C ATOM 99 O PRO A 7 -5.954 -1.798 0.396 1.00 0.00 O ATOM 100 CB PRO A 7 -7.541 -0.647 3.249 1.00 0.00 C ATOM 101 CG PRO A 7 -6.544 -0.875 4.347 1.00 0.00 C ATOM 102 CD PRO A 7 -5.622 -1.964 3.885 1.00 0.00 C ATOM 0 HA PRO A 7 -8.378 -2.378 2.136 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.328 0.282 2.720 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.549 -0.559 3.654 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.987 0.038 4.557 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.047 -1.162 5.271 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.733 -1.562 3.399 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.280 -2.583 4.714 1.00 0.00 H new ATOM 110 N HIS A 8 -7.806 -0.525 0.300 1.00 0.00 N ATOM 111 CA HIS A 8 -7.498 0.021 -1.019 1.00 0.00 C ATOM 112 C HIS A 8 -6.700 1.312 -0.876 1.00 0.00 C ATOM 113 O HIS A 8 -7.139 2.248 -0.215 1.00 0.00 O ATOM 114 CB HIS A 8 -8.782 0.291 -1.809 1.00 0.00 C ATOM 115 CG HIS A 8 -9.565 -0.942 -2.157 1.00 0.00 C ATOM 116 ND1 HIS A 8 -9.424 -1.608 -3.354 1.00 0.00 N ATOM 117 CD2 HIS A 8 -10.509 -1.620 -1.462 1.00 0.00 C ATOM 118 CE1 HIS A 8 -10.248 -2.637 -3.383 1.00 0.00 C ATOM 119 NE2 HIS A 8 -10.916 -2.671 -2.247 1.00 0.00 N ATOM 0 H HIS A 8 -8.680 -0.186 0.701 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.904 -0.713 -1.563 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -9.418 0.959 -1.228 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -8.525 0.816 -2.729 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -10.874 -1.379 -0.474 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -10.357 -3.335 -4.200 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -11.620 -3.364 -1.993 1.00 0.00 H new ATOM 128 N PHE A 9 -5.539 1.356 -1.508 1.00 0.00 N ATOM 129 CA PHE A 9 -4.599 2.459 -1.332 1.00 0.00 C ATOM 130 C PHE A 9 -4.654 3.429 -2.518 1.00 0.00 C ATOM 131 O PHE A 9 -5.485 3.280 -3.409 1.00 0.00 O ATOM 132 CB PHE A 9 -3.185 1.895 -1.164 1.00 0.00 C ATOM 133 CG PHE A 9 -2.288 2.730 -0.294 1.00 0.00 C ATOM 134 CD1 PHE A 9 -2.457 2.738 1.080 1.00 0.00 C ATOM 135 CD2 PHE A 9 -1.274 3.496 -0.847 1.00 0.00 C ATOM 136 CE1 PHE A 9 -1.632 3.494 1.888 1.00 0.00 C ATOM 137 CE2 PHE A 9 -0.448 4.257 -0.044 1.00 0.00 C ATOM 138 CZ PHE A 9 -0.627 4.254 1.326 1.00 0.00 C ATOM 0 H PHE A 9 -5.220 0.635 -2.154 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.876 3.018 -0.439 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.254 0.893 -0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.727 1.794 -2.148 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.243 2.146 1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.128 3.498 -1.917 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.773 3.491 2.959 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.336 4.853 -0.486 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.019 4.846 1.957 1.00 0.00 H new ATOM 148 N GLN A 10 -3.757 4.408 -2.520 1.00 0.00 N ATOM 149 CA GLN A 10 -3.681 5.407 -3.585 1.00 0.00 C ATOM 150 C GLN A 10 -2.385 5.228 -4.363 1.00 0.00 C ATOM 151 O GLN A 10 -1.567 4.377 -4.021 1.00 0.00 O ATOM 152 CB GLN A 10 -3.711 6.823 -2.994 1.00 0.00 C ATOM 153 CG GLN A 10 -5.092 7.334 -2.610 1.00 0.00 C ATOM 154 CD GLN A 10 -5.883 7.842 -3.796 1.00 0.00 C ATOM 155 OE1 GLN A 10 -5.784 9.011 -4.172 1.00 0.00 O ATOM 156 NE2 GLN A 10 -6.687 6.979 -4.378 1.00 0.00 N ATOM 0 H GLN A 10 -3.061 4.534 -1.785 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.537 5.273 -4.246 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.074 6.844 -2.110 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.274 7.511 -3.718 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.649 6.532 -2.125 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.987 8.136 -1.879 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.739 6.020 -4.036 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.258 7.269 -5.172 1.00 0.00 H new ATOM 210 N GLY A 14 1.079 10.657 -4.923 1.00 0.00 N ATOM 211 CA GLY A 14 0.349 11.521 -4.022 1.00 0.00 C ATOM 212 C GLY A 14 1.251 12.123 -2.960 1.00 0.00 C ATOM 213 O GLY A 14 1.225 13.332 -2.725 1.00 0.00 O ATOM 0 HA2 GLY A 14 -0.126 12.320 -4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.449 10.954 -3.542 1.00 0.00 H new ATOM 217 N TYR A 15 2.060 11.280 -2.326 1.00 0.00 N ATOM 218 CA TYR A 15 2.941 11.715 -1.244 1.00 0.00 C ATOM 219 C TYR A 15 4.263 10.954 -1.318 1.00 0.00 C ATOM 220 O TYR A 15 4.268 9.745 -1.530 1.00 0.00 O ATOM 221 CB TYR A 15 2.288 11.472 0.127 1.00 0.00 C ATOM 222 CG TYR A 15 0.872 12.004 0.250 1.00 0.00 C ATOM 223 CD1 TYR A 15 0.629 13.327 0.603 1.00 0.00 C ATOM 224 CD2 TYR A 15 -0.222 11.179 0.009 1.00 0.00 C ATOM 225 CE1 TYR A 15 -0.663 13.809 0.710 1.00 0.00 C ATOM 226 CE2 TYR A 15 -1.512 11.654 0.114 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.727 12.966 0.464 1.00 0.00 C ATOM 228 OH TYR A 15 -3.012 13.442 0.565 1.00 0.00 O ATOM 0 H TYR A 15 2.125 10.286 -2.544 1.00 0.00 H new ATOM 0 HA TYR A 15 3.122 12.784 -1.359 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.279 10.401 0.327 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.905 11.935 0.897 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.461 13.988 0.796 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.058 10.147 -0.265 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.838 14.839 0.984 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -2.349 10.999 -0.078 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.645 12.722 0.359 1.00 0.00 H new ATOM 238 N LYS A 16 5.379 11.653 -1.136 1.00 0.00 N ATOM 239 CA LYS A 16 6.694 11.019 -1.243 1.00 0.00 C ATOM 240 C LYS A 16 7.093 10.299 0.044 1.00 0.00 C ATOM 241 O LYS A 16 8.092 9.579 0.076 1.00 0.00 O ATOM 242 CB LYS A 16 7.772 12.034 -1.625 1.00 0.00 C ATOM 243 CG LYS A 16 7.677 12.514 -3.064 1.00 0.00 C ATOM 244 CD LYS A 16 8.929 13.275 -3.472 1.00 0.00 C ATOM 245 CE LYS A 16 8.865 13.739 -4.919 1.00 0.00 C ATOM 246 NZ LYS A 16 7.749 14.694 -5.143 1.00 0.00 N ATOM 0 H LYS A 16 5.403 12.649 -0.916 1.00 0.00 H new ATOM 0 HA LYS A 16 6.613 10.275 -2.035 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.701 12.894 -0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.753 11.587 -1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.535 11.660 -3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.804 13.156 -3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.058 14.138 -2.819 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.802 12.638 -3.333 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.809 14.212 -5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.741 12.875 -5.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.847 15.129 -6.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.842 14.187 -5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.775 15.435 -4.414 1.00 0.00 H new ATOM 260 N ILE A 17 6.319 10.499 1.102 1.00 0.00 N ATOM 261 CA ILE A 17 6.557 9.811 2.365 1.00 0.00 C ATOM 262 C ILE A 17 5.230 9.351 2.953 1.00 0.00 C ATOM 263 O ILE A 17 4.406 10.172 3.358 1.00 0.00 O ATOM 264 CB ILE A 17 7.281 10.717 3.394 1.00 0.00 C ATOM 265 CG1 ILE A 17 8.630 11.189 2.842 1.00 0.00 C ATOM 266 CG2 ILE A 17 7.477 9.972 4.711 1.00 0.00 C ATOM 267 CD1 ILE A 17 9.373 12.134 3.766 1.00 0.00 C ATOM 0 H ILE A 17 5.520 11.133 1.111 1.00 0.00 H new ATOM 0 HA ILE A 17 7.201 8.956 2.157 1.00 0.00 H new ATOM 0 HB ILE A 17 6.660 11.593 3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.257 10.319 2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.467 11.685 1.885 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.987 10.621 5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.506 9.683 5.113 1.00 0.00 H new ATOM 0 HG23 ILE A 17 8.079 9.080 4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.318 12.424 3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.767 13.023 3.941 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.569 11.635 4.715 1.00 0.00 H new ATOM 279 N ILE A 18 5.010 8.043 2.971 1.00 0.00 N ATOM 280 CA ILE A 18 3.767 7.498 3.519 1.00 0.00 C ATOM 281 C ILE A 18 3.992 6.712 4.811 1.00 0.00 C ATOM 282 O ILE A 18 4.849 5.837 4.889 1.00 0.00 O ATOM 283 CB ILE A 18 3.046 6.596 2.490 1.00 0.00 C ATOM 284 CG1 ILE A 18 2.544 7.430 1.313 1.00 0.00 C ATOM 285 CG2 ILE A 18 1.885 5.848 3.135 1.00 0.00 C ATOM 286 CD1 ILE A 18 1.466 8.419 1.691 1.00 0.00 C ATOM 0 H ILE A 18 5.664 7.344 2.618 1.00 0.00 H new ATOM 0 HA ILE A 18 3.138 8.358 3.750 1.00 0.00 H new ATOM 0 HB ILE A 18 3.764 5.862 2.124 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.384 7.970 0.876 1.00 0.00 H new ATOM 0 HG13 ILE A 18 2.159 6.762 0.543 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.396 5.222 2.389 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.260 5.222 3.945 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.167 6.565 3.534 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.157 8.976 0.807 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.609 7.884 2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.853 9.111 2.439 1.00 0.00 H new ATOM 298 N GLU A 19 3.192 7.030 5.816 1.00 0.00 N ATOM 299 CA GLU A 19 3.158 6.263 7.052 1.00 0.00 C ATOM 300 C GLU A 19 2.092 5.183 6.920 1.00 0.00 C ATOM 301 O GLU A 19 1.016 5.444 6.381 1.00 0.00 O ATOM 302 CB GLU A 19 2.813 7.183 8.229 1.00 0.00 C ATOM 303 CG GLU A 19 3.842 8.269 8.499 1.00 0.00 C ATOM 304 CD GLU A 19 4.926 7.827 9.460 1.00 0.00 C ATOM 305 OE1 GLU A 19 5.927 7.239 9.011 1.00 0.00 O ATOM 306 OE2 GLU A 19 4.777 8.076 10.679 1.00 0.00 O ATOM 0 H GLU A 19 2.551 7.823 5.799 1.00 0.00 H new ATOM 0 HA GLU A 19 4.133 5.811 7.234 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.848 7.653 8.037 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.698 6.576 9.127 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.300 8.571 7.557 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.339 9.147 8.905 1.00 0.00 H new ATOM 313 N ILE A 20 2.385 3.972 7.377 1.00 0.00 N ATOM 314 CA ILE A 20 1.418 2.882 7.287 1.00 0.00 C ATOM 315 C ILE A 20 1.421 2.017 8.541 1.00 0.00 C ATOM 316 O ILE A 20 2.384 2.012 9.311 1.00 0.00 O ATOM 317 CB ILE A 20 1.668 1.968 6.065 1.00 0.00 C ATOM 318 CG1 ILE A 20 3.128 1.504 6.024 1.00 0.00 C ATOM 319 CG2 ILE A 20 1.282 2.664 4.768 1.00 0.00 C ATOM 320 CD1 ILE A 20 3.422 0.541 4.894 1.00 0.00 C ATOM 0 H ILE A 20 3.274 3.720 7.809 1.00 0.00 H new ATOM 0 HA ILE A 20 0.448 3.366 7.176 1.00 0.00 H new ATOM 0 HB ILE A 20 1.034 1.088 6.170 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.776 2.375 5.926 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.376 1.027 6.972 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.469 1.996 3.927 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.224 2.925 4.796 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.876 3.570 4.651 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.473 0.254 4.925 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.800 -0.347 5.002 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.205 1.022 3.940 1.00 0.00 H new ATOM 332 N GLY A 21 0.329 1.291 8.736 1.00 0.00 N ATOM 333 CA GLY A 21 0.234 0.350 9.832 1.00 0.00 C ATOM 334 C GLY A 21 0.046 -1.064 9.325 1.00 0.00 C ATOM 335 O GLY A 21 -0.451 -1.933 10.040 1.00 0.00 O ATOM 0 H GLY A 21 -0.502 1.339 8.146 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.137 0.404 10.440 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.602 0.622 10.477 1.00 0.00 H new ATOM 339 N VAL A 22 0.438 -1.282 8.078 1.00 0.00 N ATOM 340 CA VAL A 22 0.315 -2.585 7.445 1.00 0.00 C ATOM 341 C VAL A 22 1.700 -3.172 7.188 1.00 0.00 C ATOM 342 O VAL A 22 2.654 -2.436 6.959 1.00 0.00 O ATOM 343 CB VAL A 22 -0.476 -2.502 6.115 1.00 0.00 C ATOM 344 CG1 VAL A 22 -1.886 -1.991 6.363 1.00 0.00 C ATOM 345 CG2 VAL A 22 0.234 -1.615 5.102 1.00 0.00 C ATOM 0 H VAL A 22 0.848 -0.564 7.480 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.238 -3.234 8.124 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.533 -3.509 5.701 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.426 -1.940 5.418 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.405 -2.669 7.041 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.840 -0.997 6.809 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.347 -1.578 4.180 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.335 -0.608 5.508 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.223 -2.022 4.892 1.00 0.00 H new ATOM 355 N LYS A 23 1.811 -4.492 7.241 1.00 0.00 N ATOM 356 CA LYS A 23 3.105 -5.150 7.086 1.00 0.00 C ATOM 357 C LYS A 23 3.342 -5.626 5.656 1.00 0.00 C ATOM 358 O LYS A 23 4.465 -5.983 5.292 1.00 0.00 O ATOM 359 CB LYS A 23 3.213 -6.334 8.042 1.00 0.00 C ATOM 360 CG LYS A 23 3.389 -5.929 9.495 1.00 0.00 C ATOM 361 CD LYS A 23 3.468 -7.147 10.398 1.00 0.00 C ATOM 362 CE LYS A 23 3.912 -6.779 11.804 1.00 0.00 C ATOM 363 NZ LYS A 23 2.974 -5.838 12.477 1.00 0.00 N ATOM 0 H LYS A 23 1.027 -5.127 7.389 1.00 0.00 H new ATOM 0 HA LYS A 23 3.870 -4.411 7.323 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.316 -6.947 7.951 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.056 -6.956 7.742 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.296 -5.334 9.602 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.555 -5.298 9.803 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.493 -7.632 10.440 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.165 -7.869 9.974 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.000 -7.686 12.402 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.903 -6.328 11.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.034 -5.966 13.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.230 -4.860 12.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.002 -6.030 12.160 1.00 0.00 H new ATOM 377 N GLU A 24 2.294 -5.634 4.847 1.00 0.00 N ATOM 378 CA GLU A 24 2.396 -6.122 3.479 1.00 0.00 C ATOM 379 C GLU A 24 1.528 -5.297 2.533 1.00 0.00 C ATOM 380 O GLU A 24 0.357 -5.041 2.814 1.00 0.00 O ATOM 381 CB GLU A 24 1.994 -7.601 3.408 1.00 0.00 C ATOM 382 CG GLU A 24 0.607 -7.888 3.963 1.00 0.00 C ATOM 383 CD GLU A 24 0.245 -9.356 3.908 1.00 0.00 C ATOM 384 OE1 GLU A 24 0.608 -10.097 4.845 1.00 0.00 O ATOM 385 OE2 GLU A 24 -0.423 -9.778 2.938 1.00 0.00 O ATOM 0 H GLU A 24 1.364 -5.309 5.113 1.00 0.00 H new ATOM 0 HA GLU A 24 3.434 -6.020 3.164 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.035 -7.929 2.369 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.725 -8.193 3.958 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.556 -7.545 4.996 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.130 -7.315 3.400 1.00 0.00 H new ATOM 392 N PHE A 25 2.117 -4.875 1.420 1.00 0.00 N ATOM 393 CA PHE A 25 1.385 -4.159 0.382 1.00 0.00 C ATOM 394 C PHE A 25 2.203 -4.104 -0.904 1.00 0.00 C ATOM 395 O PHE A 25 3.401 -3.853 -0.869 1.00 0.00 O ATOM 396 CB PHE A 25 1.049 -2.734 0.845 1.00 0.00 C ATOM 397 CG PHE A 25 0.365 -1.901 -0.204 1.00 0.00 C ATOM 398 CD1 PHE A 25 -0.940 -2.173 -0.582 1.00 0.00 C ATOM 399 CD2 PHE A 25 1.033 -0.852 -0.818 1.00 0.00 C ATOM 400 CE1 PHE A 25 -1.565 -1.415 -1.553 1.00 0.00 C ATOM 401 CE2 PHE A 25 0.413 -0.091 -1.789 1.00 0.00 C ATOM 402 CZ PHE A 25 -0.888 -0.373 -2.156 1.00 0.00 C ATOM 0 H PHE A 25 3.105 -5.018 1.213 1.00 0.00 H new ATOM 0 HA PHE A 25 0.456 -4.695 0.189 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.409 -2.789 1.726 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.969 -2.235 1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.474 -2.986 -0.113 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.050 -0.628 -0.533 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.582 -1.637 -1.840 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.944 0.723 -2.260 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.376 0.221 -2.914 1.00 0.00 H new ATOM 412 N MET A 26 1.564 -4.352 -2.039 1.00 0.00 N ATOM 413 CA MET A 26 2.235 -4.197 -3.320 1.00 0.00 C ATOM 414 C MET A 26 1.764 -2.916 -3.988 1.00 0.00 C ATOM 415 O MET A 26 0.561 -2.695 -4.139 1.00 0.00 O ATOM 416 CB MET A 26 1.990 -5.398 -4.238 1.00 0.00 C ATOM 417 CG MET A 26 2.828 -5.351 -5.509 1.00 0.00 C ATOM 418 SD MET A 26 2.660 -6.828 -6.531 1.00 0.00 S ATOM 419 CE MET A 26 3.970 -6.543 -7.724 1.00 0.00 C ATOM 0 H MET A 26 0.593 -4.658 -2.099 1.00 0.00 H new ATOM 0 HA MET A 26 3.308 -4.142 -3.138 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.214 -6.316 -3.695 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.934 -5.435 -4.506 1.00 0.00 H new ATOM 0 HG2 MET A 26 2.539 -4.478 -6.094 1.00 0.00 H new ATOM 0 HG3 MET A 26 3.876 -5.221 -5.240 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.280 -7.494 -8.158 1.00 0.00 H new ATOM 0 HE2 MET A 26 3.607 -5.885 -8.513 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.821 -6.078 -7.226 1.00 0.00 H new ATOM 429 N CYS A 27 2.721 -2.075 -4.366 1.00 0.00 N ATOM 430 CA CYS A 27 2.435 -0.780 -4.972 1.00 0.00 C ATOM 431 C CYS A 27 1.525 -0.921 -6.190 1.00 0.00 C ATOM 432 O CYS A 27 1.860 -1.610 -7.160 1.00 0.00 O ATOM 433 CB CYS A 27 3.748 -0.099 -5.367 1.00 0.00 C ATOM 434 SG CYS A 27 3.555 1.440 -6.300 1.00 0.00 S ATOM 0 H CYS A 27 3.716 -2.272 -4.261 1.00 0.00 H new ATOM 0 HA CYS A 27 1.911 -0.167 -4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.319 0.110 -4.462 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.338 -0.796 -5.962 1.00 0.00 H new ATOM 0 HG CYS A 27 3.494 2.443 -5.475 1.00 0.00 H new ATOM 439 N VAL A 28 0.373 -0.265 -6.131 1.00 0.00 N ATOM 440 CA VAL A 28 -0.602 -0.323 -7.207 1.00 0.00 C ATOM 441 C VAL A 28 -0.360 0.801 -8.214 1.00 0.00 C ATOM 442 O VAL A 28 -0.075 1.936 -7.836 1.00 0.00 O ATOM 443 CB VAL A 28 -2.051 -0.250 -6.656 1.00 0.00 C ATOM 444 CG1 VAL A 28 -2.287 1.041 -5.881 1.00 0.00 C ATOM 445 CG2 VAL A 28 -3.069 -0.394 -7.779 1.00 0.00 C ATOM 0 H VAL A 28 0.092 0.317 -5.342 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.481 -1.280 -7.715 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.181 -1.084 -5.966 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.311 1.060 -5.509 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.595 1.093 -5.041 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.124 1.895 -6.538 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.076 -0.339 -7.366 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.929 0.410 -8.502 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.931 -1.355 -8.274 1.00 0.00 H new ATOM 581 N HIS A 38 3.284 -2.229 -9.767 1.00 0.00 N ATOM 582 CA HIS A 38 4.563 -1.697 -9.340 1.00 0.00 C ATOM 583 C HIS A 38 5.203 -2.609 -8.283 1.00 0.00 C ATOM 584 O HIS A 38 4.819 -3.759 -8.136 1.00 0.00 O ATOM 585 CB HIS A 38 4.427 -0.252 -8.850 1.00 0.00 C ATOM 586 CG HIS A 38 5.727 0.491 -8.902 1.00 0.00 C ATOM 587 ND1 HIS A 38 6.203 1.299 -7.873 1.00 0.00 N ATOM 588 CD2 HIS A 38 6.694 0.483 -9.854 1.00 0.00 C ATOM 589 CE1 HIS A 38 7.413 1.732 -8.209 1.00 0.00 C ATOM 590 NE2 HIS A 38 7.724 1.256 -9.394 1.00 0.00 N ATOM 0 HA HIS A 38 5.232 -1.676 -10.201 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.689 0.268 -9.461 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.052 -0.252 -7.827 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.708 1.520 -7.009 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.657 -0.037 -10.800 1.00 0.00 H new ATOM 0 HE1 HIS A 38 8.040 2.372 -7.606 1.00 0.00 H new ATOM 598 N ILE A 39 6.150 -2.092 -7.526 1.00 0.00 N ATOM 599 CA ILE A 39 7.032 -2.941 -6.745 1.00 0.00 C ATOM 600 C ILE A 39 6.437 -3.260 -5.379 1.00 0.00 C ATOM 601 O ILE A 39 5.869 -2.390 -4.715 1.00 0.00 O ATOM 602 CB ILE A 39 8.407 -2.256 -6.607 1.00 0.00 C ATOM 603 CG1 ILE A 39 9.000 -2.036 -8.002 1.00 0.00 C ATOM 604 CG2 ILE A 39 9.362 -3.065 -5.738 1.00 0.00 C ATOM 605 CD1 ILE A 39 9.388 -3.318 -8.711 1.00 0.00 C ATOM 0 H ILE A 39 6.330 -1.092 -7.434 1.00 0.00 H new ATOM 0 HA ILE A 39 7.155 -3.891 -7.265 1.00 0.00 H new ATOM 0 HB ILE A 39 8.266 -1.296 -6.111 1.00 0.00 H new ATOM 0 HG12 ILE A 39 8.276 -1.498 -8.614 1.00 0.00 H new ATOM 0 HG13 ILE A 39 9.880 -1.399 -7.916 1.00 0.00 H new ATOM 0 HG21 ILE A 39 10.318 -2.546 -5.668 1.00 0.00 H new ATOM 0 HG22 ILE A 39 8.937 -3.180 -4.741 1.00 0.00 H new ATOM 0 HG23 ILE A 39 9.515 -4.048 -6.183 1.00 0.00 H new ATOM 0 HD11 ILE A 39 9.800 -3.081 -9.692 1.00 0.00 H new ATOM 0 HD12 ILE A 39 10.136 -3.848 -8.122 1.00 0.00 H new ATOM 0 HD13 ILE A 39 8.507 -3.949 -8.830 1.00 0.00 H new ATOM 617 N PHE A 40 6.544 -4.526 -4.990 1.00 0.00 N ATOM 618 CA PHE A 40 5.962 -5.011 -3.748 1.00 0.00 C ATOM 619 C PHE A 40 6.740 -4.506 -2.540 1.00 0.00 C ATOM 620 O PHE A 40 7.973 -4.544 -2.501 1.00 0.00 O ATOM 621 CB PHE A 40 5.884 -6.547 -3.746 1.00 0.00 C ATOM 622 CG PHE A 40 7.202 -7.246 -3.954 1.00 0.00 C ATOM 623 CD1 PHE A 40 7.717 -7.423 -5.231 1.00 0.00 C ATOM 624 CD2 PHE A 40 7.919 -7.737 -2.874 1.00 0.00 C ATOM 625 CE1 PHE A 40 8.921 -8.072 -5.424 1.00 0.00 C ATOM 626 CE2 PHE A 40 9.125 -8.386 -3.062 1.00 0.00 C ATOM 627 CZ PHE A 40 9.626 -8.555 -4.338 1.00 0.00 C ATOM 0 H PHE A 40 7.035 -5.241 -5.526 1.00 0.00 H new ATOM 0 HA PHE A 40 4.948 -4.618 -3.678 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.461 -6.874 -2.796 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.194 -6.863 -4.528 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.170 -7.049 -6.084 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.531 -7.611 -1.874 1.00 0.00 H new ATOM 0 HE1 PHE A 40 9.311 -8.202 -6.423 1.00 0.00 H new ATOM 0 HE2 PHE A 40 9.675 -8.761 -2.212 1.00 0.00 H new ATOM 0 HZ PHE A 40 10.567 -9.064 -4.487 1.00 0.00 H new ATOM 637 N ILE A 41 6.005 -4.032 -1.555 1.00 0.00 N ATOM 638 CA ILE A 41 6.591 -3.474 -0.359 1.00 0.00 C ATOM 639 C ILE A 41 6.204 -4.305 0.858 1.00 0.00 C ATOM 640 O ILE A 41 5.173 -4.087 1.496 1.00 0.00 O ATOM 641 CB ILE A 41 6.183 -1.995 -0.180 1.00 0.00 C ATOM 642 CG1 ILE A 41 6.744 -1.186 -1.354 1.00 0.00 C ATOM 643 CG2 ILE A 41 6.677 -1.435 1.152 1.00 0.00 C ATOM 644 CD1 ILE A 41 6.343 0.265 -1.349 1.00 0.00 C ATOM 0 H ILE A 41 4.985 -4.024 -1.563 1.00 0.00 H new ATOM 0 HA ILE A 41 7.676 -3.504 -0.460 1.00 0.00 H new ATOM 0 HB ILE A 41 5.095 -1.923 -0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 41 7.832 -1.251 -1.339 1.00 0.00 H new ATOM 0 HG13 ILE A 41 6.410 -1.641 -2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 41 6.372 -0.393 1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.248 -2.012 1.971 1.00 0.00 H new ATOM 0 HG23 ILE A 41 7.764 -1.500 1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.781 0.766 -2.212 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.257 0.342 -1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 41 6.700 0.738 -0.434 1.00 0.00 H new ATOM 656 N ASP A 42 7.013 -5.316 1.104 1.00 0.00 N ATOM 657 CA ASP A 42 6.901 -6.127 2.299 1.00 0.00 C ATOM 658 C ASP A 42 7.738 -5.494 3.395 1.00 0.00 C ATOM 659 O ASP A 42 8.877 -5.087 3.160 1.00 0.00 O ATOM 660 CB ASP A 42 7.391 -7.550 2.017 1.00 0.00 C ATOM 661 CG ASP A 42 8.883 -7.605 1.730 1.00 0.00 C ATOM 662 OD1 ASP A 42 9.318 -7.055 0.693 1.00 0.00 O ATOM 663 OD2 ASP A 42 9.626 -8.183 2.549 1.00 0.00 O ATOM 0 H ASP A 42 7.768 -5.599 0.479 1.00 0.00 H new ATOM 0 HA ASP A 42 5.859 -6.179 2.614 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.165 -8.185 2.874 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.845 -7.957 1.166 1.00 0.00 H new ATOM 668 N MET A 43 7.185 -5.387 4.586 1.00 0.00 N ATOM 669 CA MET A 43 7.908 -4.755 5.674 1.00 0.00 C ATOM 670 C MET A 43 8.541 -5.806 6.574 1.00 0.00 C ATOM 671 O MET A 43 8.863 -5.551 7.732 1.00 0.00 O ATOM 672 CB MET A 43 6.988 -3.831 6.470 1.00 0.00 C ATOM 673 CG MET A 43 6.248 -2.828 5.600 1.00 0.00 C ATOM 674 SD MET A 43 5.688 -1.386 6.521 1.00 0.00 S ATOM 675 CE MET A 43 7.247 -0.551 6.786 1.00 0.00 C ATOM 0 H MET A 43 6.252 -5.723 4.825 1.00 0.00 H new ATOM 0 HA MET A 43 8.707 -4.146 5.251 1.00 0.00 H new ATOM 0 HB2 MET A 43 6.262 -4.434 7.016 1.00 0.00 H new ATOM 0 HB3 MET A 43 7.578 -3.293 7.212 1.00 0.00 H new ATOM 0 HG2 MET A 43 6.902 -2.505 4.790 1.00 0.00 H new ATOM 0 HG3 MET A 43 5.389 -3.316 5.141 1.00 0.00 H new ATOM 0 HE1 MET A 43 7.069 0.515 6.927 1.00 0.00 H new ATOM 0 HE2 MET A 43 7.732 -0.958 7.673 1.00 0.00 H new ATOM 0 HE3 MET A 43 7.891 -0.700 5.920 1.00 0.00 H new ATOM 685 N GLY A 44 8.722 -6.996 6.019 1.00 0.00 N ATOM 686 CA GLY A 44 9.455 -8.036 6.709 1.00 0.00 C ATOM 687 C GLY A 44 10.920 -7.995 6.337 1.00 0.00 C ATOM 688 O GLY A 44 11.733 -8.769 6.847 1.00 0.00 O ATOM 0 H GLY A 44 8.372 -7.260 5.098 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.345 -7.912 7.786 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.038 -9.011 6.456 1.00 0.00 H new ATOM 692 N SER A 45 11.248 -7.086 5.430 1.00 0.00 N ATOM 693 CA SER A 45 12.615 -6.894 4.988 1.00 0.00 C ATOM 694 C SER A 45 13.213 -5.649 5.642 1.00 0.00 C ATOM 695 O SER A 45 14.412 -5.597 5.920 1.00 0.00 O ATOM 696 CB SER A 45 12.650 -6.770 3.461 1.00 0.00 C ATOM 697 OG SER A 45 13.977 -6.813 2.959 1.00 0.00 O ATOM 0 H SER A 45 10.574 -6.464 4.983 1.00 0.00 H new ATOM 0 HA SER A 45 13.212 -7.756 5.286 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.067 -7.577 3.017 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.178 -5.834 3.161 1.00 0.00 H new ATOM 0 HG SER A 45 13.960 -6.733 1.982 1.00 0.00 H new ATOM 703 N THR A 46 12.362 -4.660 5.903 1.00 0.00 N ATOM 704 CA THR A 46 12.793 -3.394 6.483 1.00 0.00 C ATOM 705 C THR A 46 11.660 -2.743 7.282 1.00 0.00 C ATOM 706 O THR A 46 10.483 -2.988 7.011 1.00 0.00 O ATOM 707 CB THR A 46 13.273 -2.418 5.384 1.00 0.00 C ATOM 708 OG1 THR A 46 12.537 -2.648 4.171 1.00 0.00 O ATOM 709 CG2 THR A 46 14.766 -2.572 5.119 1.00 0.00 C ATOM 0 H THR A 46 11.360 -4.714 5.719 1.00 0.00 H new ATOM 0 HA THR A 46 13.623 -3.609 7.155 1.00 0.00 H new ATOM 0 HB THR A 46 13.094 -1.401 5.734 1.00 0.00 H new ATOM 0 HG1 THR A 46 13.098 -2.423 3.400 1.00 0.00 H new ATOM 0 HG21 THR A 46 15.072 -1.872 4.341 1.00 0.00 H new ATOM 0 HG22 THR A 46 15.321 -2.364 6.034 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.974 -3.591 4.792 1.00 0.00 H new ATOM 717 N ASP A 47 12.017 -1.921 8.269 1.00 0.00 N ATOM 718 CA ASP A 47 11.027 -1.202 9.077 1.00 0.00 C ATOM 719 C ASP A 47 10.559 0.048 8.346 1.00 0.00 C ATOM 720 O ASP A 47 9.493 0.595 8.631 1.00 0.00 O ATOM 721 CB ASP A 47 11.600 -0.807 10.442 1.00 0.00 C ATOM 722 CG ASP A 47 11.767 -1.986 11.379 1.00 0.00 C ATOM 723 OD1 ASP A 47 10.747 -2.507 11.876 1.00 0.00 O ATOM 724 OD2 ASP A 47 12.923 -2.399 11.630 1.00 0.00 O ATOM 0 H ASP A 47 12.985 -1.735 8.530 1.00 0.00 H new ATOM 0 HA ASP A 47 10.183 -1.872 9.237 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.567 -0.325 10.298 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.943 -0.071 10.906 1.00 0.00 H new ATOM 729 N GLU A 48 11.381 0.508 7.419 1.00 0.00 N ATOM 730 CA GLU A 48 11.031 1.615 6.550 1.00 0.00 C ATOM 731 C GLU A 48 11.417 1.276 5.118 1.00 0.00 C ATOM 732 O GLU A 48 12.602 1.209 4.781 1.00 0.00 O ATOM 733 CB GLU A 48 11.713 2.911 7.005 1.00 0.00 C ATOM 734 CG GLU A 48 13.207 2.770 7.238 1.00 0.00 C ATOM 735 CD GLU A 48 13.883 4.095 7.508 1.00 0.00 C ATOM 736 OE1 GLU A 48 13.798 4.586 8.656 1.00 0.00 O ATOM 737 OE2 GLU A 48 14.512 4.644 6.578 1.00 0.00 O ATOM 0 H GLU A 48 12.310 0.123 7.248 1.00 0.00 H new ATOM 0 HA GLU A 48 9.954 1.777 6.602 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.543 3.683 6.254 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.242 3.254 7.926 1.00 0.00 H new ATOM 0 HG2 GLU A 48 13.377 2.101 8.082 1.00 0.00 H new ATOM 0 HG3 GLU A 48 13.664 2.305 6.365 1.00 0.00 H new ATOM 744 N LYS A 49 10.422 1.038 4.282 1.00 0.00 N ATOM 745 CA LYS A 49 10.676 0.618 2.917 1.00 0.00 C ATOM 746 C LYS A 49 10.142 1.649 1.936 1.00 0.00 C ATOM 747 O LYS A 49 8.946 1.939 1.905 1.00 0.00 O ATOM 748 CB LYS A 49 10.048 -0.751 2.638 1.00 0.00 C ATOM 749 CG LYS A 49 10.733 -1.501 1.504 1.00 0.00 C ATOM 750 CD LYS A 49 10.006 -2.788 1.140 1.00 0.00 C ATOM 751 CE LYS A 49 10.879 -3.681 0.272 1.00 0.00 C ATOM 752 NZ LYS A 49 10.106 -4.774 -0.378 1.00 0.00 N ATOM 0 H LYS A 49 9.435 1.128 4.524 1.00 0.00 H new ATOM 0 HA LYS A 49 11.755 0.533 2.786 1.00 0.00 H new ATOM 0 HB2 LYS A 49 10.091 -1.356 3.544 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.994 -0.618 2.393 1.00 0.00 H new ATOM 0 HG2 LYS A 49 10.788 -0.857 0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 49 11.758 -1.734 1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 49 9.725 -3.321 2.049 1.00 0.00 H new ATOM 0 HD3 LYS A 49 9.083 -2.551 0.611 1.00 0.00 H new ATOM 0 HE2 LYS A 49 11.363 -3.076 -0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 49 11.671 -4.114 0.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 10.748 -5.364 -0.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 9.651 -5.359 0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 9.377 -4.364 -0.996 1.00 0.00 H new ATOM 766 N ILE A 50 11.037 2.208 1.143 1.00 0.00 N ATOM 767 CA ILE A 50 10.655 3.187 0.145 1.00 0.00 C ATOM 768 C ILE A 50 10.207 2.479 -1.130 1.00 0.00 C ATOM 769 O ILE A 50 10.602 1.341 -1.386 1.00 0.00 O ATOM 770 CB ILE A 50 11.824 4.159 -0.165 1.00 0.00 C ATOM 771 CG1 ILE A 50 11.339 5.325 -1.035 1.00 0.00 C ATOM 772 CG2 ILE A 50 12.970 3.422 -0.850 1.00 0.00 C ATOM 773 CD1 ILE A 50 12.407 6.353 -1.336 1.00 0.00 C ATOM 0 H ILE A 50 12.035 2.000 1.171 1.00 0.00 H new ATOM 0 HA ILE A 50 9.827 3.774 0.542 1.00 0.00 H new ATOM 0 HB ILE A 50 12.192 4.563 0.778 1.00 0.00 H new ATOM 0 HG12 ILE A 50 10.955 4.929 -1.975 1.00 0.00 H new ATOM 0 HG13 ILE A 50 10.506 5.818 -0.533 1.00 0.00 H new ATOM 0 HG21 ILE A 50 13.779 4.122 -1.059 1.00 0.00 H new ATOM 0 HG22 ILE A 50 13.335 2.629 -0.197 1.00 0.00 H new ATOM 0 HG23 ILE A 50 12.616 2.988 -1.785 1.00 0.00 H new ATOM 0 HD11 ILE A 50 11.986 7.145 -1.955 1.00 0.00 H new ATOM 0 HD12 ILE A 50 12.775 6.779 -0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 50 13.231 5.877 -1.867 1.00 0.00 H new ATOM 785 N CYS A 51 9.357 3.130 -1.905 1.00 0.00 N ATOM 786 CA CYS A 51 8.943 2.597 -3.188 1.00 0.00 C ATOM 787 C CYS A 51 9.844 3.159 -4.280 1.00 0.00 C ATOM 788 O CYS A 51 9.736 4.340 -4.631 1.00 0.00 O ATOM 789 CB CYS A 51 7.477 2.936 -3.467 1.00 0.00 C ATOM 790 SG CYS A 51 6.810 2.165 -4.965 1.00 0.00 S ATOM 0 H CYS A 51 8.940 4.030 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 51 9.035 1.511 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.875 2.626 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.376 4.018 -3.552 1.00 0.00 H new ATOM 0 HG CYS A 51 5.511 2.190 -4.924 1.00 0.00 H new ATOM 795 N PRO A 52 10.759 2.335 -4.805 1.00 0.00 N ATOM 796 CA PRO A 52 11.713 2.758 -5.833 1.00 0.00 C ATOM 797 C PRO A 52 11.006 3.189 -7.107 1.00 0.00 C ATOM 798 O PRO A 52 10.011 2.581 -7.499 1.00 0.00 O ATOM 799 CB PRO A 52 12.560 1.505 -6.092 1.00 0.00 C ATOM 800 CG PRO A 52 12.335 0.630 -4.908 1.00 0.00 C ATOM 801 CD PRO A 52 10.938 0.920 -4.446 1.00 0.00 C ATOM 0 HA PRO A 52 12.303 3.617 -5.514 1.00 0.00 H new ATOM 0 HB2 PRO A 52 12.256 1.007 -7.013 1.00 0.00 H new ATOM 0 HB3 PRO A 52 13.615 1.758 -6.200 1.00 0.00 H new ATOM 0 HG2 PRO A 52 12.450 -0.421 -5.171 1.00 0.00 H new ATOM 0 HG3 PRO A 52 13.059 0.842 -4.121 1.00 0.00 H new ATOM 0 HD2 PRO A 52 10.208 0.282 -4.943 1.00 0.00 H new ATOM 0 HD3 PRO A 52 10.825 0.758 -3.374 1.00 0.00 H new ATOM 809 N TYR A 53 11.519 4.244 -7.735 1.00 0.00 N ATOM 810 CA TYR A 53 10.940 4.787 -8.967 1.00 0.00 C ATOM 811 C TYR A 53 9.576 5.420 -8.696 1.00 0.00 C ATOM 812 O TYR A 53 8.767 5.591 -9.605 1.00 0.00 O ATOM 813 CB TYR A 53 10.826 3.699 -10.048 1.00 0.00 C ATOM 814 CG TYR A 53 12.150 3.043 -10.384 1.00 0.00 C ATOM 815 CD1 TYR A 53 13.075 3.688 -11.194 1.00 0.00 C ATOM 816 CD2 TYR A 53 12.476 1.785 -9.885 1.00 0.00 C ATOM 817 CE1 TYR A 53 14.288 3.101 -11.497 1.00 0.00 C ATOM 818 CE2 TYR A 53 13.688 1.192 -10.186 1.00 0.00 C ATOM 819 CZ TYR A 53 14.590 1.855 -10.991 1.00 0.00 C ATOM 820 OH TYR A 53 15.801 1.276 -11.285 1.00 0.00 O ATOM 0 H TYR A 53 12.344 4.747 -7.408 1.00 0.00 H new ATOM 0 HA TYR A 53 11.609 5.564 -9.336 1.00 0.00 H new ATOM 0 HB2 TYR A 53 10.126 2.935 -9.711 1.00 0.00 H new ATOM 0 HB3 TYR A 53 10.407 4.139 -10.953 1.00 0.00 H new ATOM 0 HD1 TYR A 53 12.842 4.664 -11.593 1.00 0.00 H new ATOM 0 HD2 TYR A 53 11.772 1.264 -9.253 1.00 0.00 H new ATOM 0 HE1 TYR A 53 14.997 3.616 -12.128 1.00 0.00 H new ATOM 0 HE2 TYR A 53 13.927 0.215 -9.793 1.00 0.00 H new ATOM 0 HH TYR A 53 15.858 0.399 -10.851 1.00 0.00 H new ATOM 830 N CYS A 54 9.337 5.770 -7.437 1.00 0.00 N ATOM 831 CA CYS A 54 8.100 6.430 -7.037 1.00 0.00 C ATOM 832 C CYS A 54 8.366 7.488 -5.968 1.00 0.00 C ATOM 833 O CYS A 54 7.996 8.652 -6.136 1.00 0.00 O ATOM 834 CB CYS A 54 7.088 5.416 -6.491 1.00 0.00 C ATOM 835 SG CYS A 54 6.259 4.384 -7.736 1.00 0.00 S ATOM 0 H CYS A 54 9.990 5.606 -6.670 1.00 0.00 H new ATOM 0 HA CYS A 54 7.688 6.909 -7.925 1.00 0.00 H new ATOM 0 HB2 CYS A 54 7.601 4.762 -5.786 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.327 5.957 -5.928 1.00 0.00 H new ATOM 0 HG CYS A 54 5.924 3.246 -7.203 1.00 0.00 H new ATOM 840 N SER A 55 9.033 7.064 -4.883 1.00 0.00 N ATOM 841 CA SER A 55 9.227 7.890 -3.689 1.00 0.00 C ATOM 842 C SER A 55 7.902 8.049 -2.947 1.00 0.00 C ATOM 843 O SER A 55 7.042 8.837 -3.335 1.00 0.00 O ATOM 844 CB SER A 55 9.829 9.255 -4.037 1.00 0.00 C ATOM 845 OG SER A 55 11.066 9.104 -4.713 1.00 0.00 O ATOM 0 H SER A 55 9.452 6.137 -4.813 1.00 0.00 H new ATOM 0 HA SER A 55 9.939 7.384 -3.037 1.00 0.00 H new ATOM 0 HB2 SER A 55 9.134 9.815 -4.663 1.00 0.00 H new ATOM 0 HB3 SER A 55 9.976 9.835 -3.126 1.00 0.00 H new ATOM 0 HG SER A 55 11.432 9.988 -4.927 1.00 0.00 H new ATOM 851 N THR A 56 7.744 7.274 -1.881 1.00 0.00 N ATOM 852 CA THR A 56 6.487 7.153 -1.168 1.00 0.00 C ATOM 853 C THR A 56 6.806 6.503 0.168 1.00 0.00 C ATOM 854 O THR A 56 5.989 5.785 0.732 1.00 0.00 O ATOM 855 CB THR A 56 5.482 6.264 -1.947 1.00 0.00 C ATOM 856 OG1 THR A 56 5.637 6.457 -3.357 1.00 0.00 O ATOM 857 CG2 THR A 56 4.049 6.592 -1.567 1.00 0.00 C ATOM 0 H THR A 56 8.495 6.708 -1.486 1.00 0.00 H new ATOM 0 HA THR A 56 6.028 8.134 -1.045 1.00 0.00 H new ATOM 0 HB THR A 56 5.693 5.227 -1.686 1.00 0.00 H new ATOM 0 HG1 THR A 56 4.998 5.889 -3.837 1.00 0.00 H new ATOM 0 HG21 THR A 56 3.368 5.953 -2.129 1.00 0.00 H new ATOM 0 HG22 THR A 56 3.908 6.422 -0.500 1.00 0.00 H new ATOM 0 HG23 THR A 56 3.841 7.636 -1.799 1.00 0.00 H new ATOM 865 N LEU A 57 8.013 6.824 0.660 1.00 0.00 N ATOM 866 CA LEU A 57 8.690 6.093 1.742 1.00 0.00 C ATOM 867 C LEU A 57 7.711 5.586 2.790 1.00 0.00 C ATOM 868 O LEU A 57 7.233 6.353 3.620 1.00 0.00 O ATOM 869 CB LEU A 57 9.751 6.997 2.393 1.00 0.00 C ATOM 870 CG LEU A 57 10.939 6.282 3.056 1.00 0.00 C ATOM 871 CD1 LEU A 57 12.003 7.295 3.443 1.00 0.00 C ATOM 872 CD2 LEU A 57 10.508 5.491 4.283 1.00 0.00 C ATOM 0 H LEU A 57 8.556 7.614 0.310 1.00 0.00 H new ATOM 0 HA LEU A 57 9.172 5.219 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.140 7.672 1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.260 7.614 3.145 1.00 0.00 H new ATOM 0 HG LEU A 57 11.348 5.578 2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 57 12.842 6.781 3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 57 12.350 7.817 2.551 1.00 0.00 H new ATOM 0 HD13 LEU A 57 11.581 8.016 4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 57 11.376 5.000 4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 57 10.064 6.167 5.014 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.775 4.739 3.992 1.00 0.00 H new ATOM 884 N TYR A 58 7.421 4.291 2.730 1.00 0.00 N ATOM 885 CA TYR A 58 6.484 3.671 3.651 1.00 0.00 C ATOM 886 C TYR A 58 7.188 3.284 4.936 1.00 0.00 C ATOM 887 O TYR A 58 8.064 2.417 4.944 1.00 0.00 O ATOM 888 CB TYR A 58 5.844 2.432 3.027 1.00 0.00 C ATOM 889 CG TYR A 58 4.953 2.718 1.839 1.00 0.00 C ATOM 890 CD1 TYR A 58 5.478 2.791 0.557 1.00 0.00 C ATOM 891 CD2 TYR A 58 3.585 2.903 1.996 1.00 0.00 C ATOM 892 CE1 TYR A 58 4.668 3.042 -0.533 1.00 0.00 C ATOM 893 CE2 TYR A 58 2.769 3.151 0.909 1.00 0.00 C ATOM 894 CZ TYR A 58 3.316 3.220 -0.351 1.00 0.00 C ATOM 895 OH TYR A 58 2.508 3.465 -1.436 1.00 0.00 O ATOM 0 H TYR A 58 7.826 3.650 2.048 1.00 0.00 H new ATOM 0 HA TYR A 58 5.701 4.396 3.872 1.00 0.00 H new ATOM 0 HB2 TYR A 58 6.634 1.748 2.717 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.258 1.918 3.789 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.538 2.649 0.409 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.152 2.852 2.984 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.094 3.098 -1.524 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.707 3.290 1.048 1.00 0.00 H new ATOM 0 HH TYR A 58 1.595 3.645 -1.130 1.00 0.00 H new ATOM 905 N ARG A 59 6.816 3.937 6.016 1.00 0.00 N ATOM 906 CA ARG A 59 7.395 3.645 7.309 1.00 0.00 C ATOM 907 C ARG A 59 6.333 3.065 8.234 1.00 0.00 C ATOM 908 O ARG A 59 5.181 3.504 8.225 1.00 0.00 O ATOM 909 CB ARG A 59 8.000 4.912 7.909 1.00 0.00 C ATOM 910 CG ARG A 59 8.875 4.655 9.123 1.00 0.00 C ATOM 911 CD ARG A 59 9.344 5.955 9.746 1.00 0.00 C ATOM 912 NE ARG A 59 8.228 6.735 10.273 1.00 0.00 N ATOM 913 CZ ARG A 59 8.241 7.344 11.453 1.00 0.00 C ATOM 914 NH1 ARG A 59 9.322 7.297 12.221 1.00 0.00 N ATOM 915 NH2 ARG A 59 7.170 7.998 11.865 1.00 0.00 N ATOM 0 H ARG A 59 6.113 4.676 6.024 1.00 0.00 H new ATOM 0 HA ARG A 59 8.189 2.908 7.189 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.592 5.418 7.146 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.195 5.591 8.190 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.318 4.076 9.860 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.738 4.056 8.832 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.049 5.740 10.549 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.879 6.543 9.001 1.00 0.00 H new ATOM 0 HE ARG A 59 7.388 6.817 9.700 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.150 6.791 11.906 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.325 7.767 13.126 1.00 0.00 H new ATOM 0 HH21 ARG A 59 6.337 8.034 11.277 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.176 8.467 12.771 1.00 0.00 H new ATOM 929 N TYR A 60 6.717 2.068 9.013 1.00 0.00 N ATOM 930 CA TYR A 60 5.794 1.417 9.925 1.00 0.00 C ATOM 931 C TYR A 60 5.808 2.114 11.278 1.00 0.00 C ATOM 932 O TYR A 60 6.869 2.487 11.787 1.00 0.00 O ATOM 933 CB TYR A 60 6.173 -0.057 10.085 1.00 0.00 C ATOM 934 CG TYR A 60 5.145 -0.883 10.825 1.00 0.00 C ATOM 935 CD1 TYR A 60 4.090 -1.477 10.147 1.00 0.00 C ATOM 936 CD2 TYR A 60 5.234 -1.078 12.198 1.00 0.00 C ATOM 937 CE1 TYR A 60 3.151 -2.239 10.812 1.00 0.00 C ATOM 938 CE2 TYR A 60 4.298 -1.838 12.872 1.00 0.00 C ATOM 939 CZ TYR A 60 3.259 -2.416 12.174 1.00 0.00 C ATOM 940 OH TYR A 60 2.327 -3.178 12.839 1.00 0.00 O ATOM 0 H TYR A 60 7.665 1.691 9.031 1.00 0.00 H new ATOM 0 HA TYR A 60 4.787 1.481 9.513 1.00 0.00 H new ATOM 0 HB2 TYR A 60 6.328 -0.490 9.097 1.00 0.00 H new ATOM 0 HB3 TYR A 60 7.124 -0.121 10.614 1.00 0.00 H new ATOM 0 HD1 TYR A 60 4.002 -1.340 9.079 1.00 0.00 H new ATOM 0 HD2 TYR A 60 6.048 -0.628 12.747 1.00 0.00 H new ATOM 0 HE1 TYR A 60 2.336 -2.694 10.268 1.00 0.00 H new ATOM 0 HE2 TYR A 60 4.380 -1.979 13.940 1.00 0.00 H new ATOM 0 HH TYR A 60 2.547 -3.204 13.794 1.00 0.00 H new ATOM 950 N ASP A 61 4.631 2.303 11.852 1.00 0.00 N ATOM 951 CA ASP A 61 4.523 2.883 13.181 1.00 0.00 C ATOM 952 C ASP A 61 3.527 2.091 14.014 1.00 0.00 C ATOM 953 O ASP A 61 2.426 1.789 13.553 1.00 0.00 O ATOM 954 CB ASP A 61 4.098 4.350 13.106 1.00 0.00 C ATOM 955 CG ASP A 61 4.241 5.050 14.441 1.00 0.00 C ATOM 956 OD1 ASP A 61 3.340 4.908 15.293 1.00 0.00 O ATOM 957 OD2 ASP A 61 5.271 5.727 14.652 1.00 0.00 O ATOM 0 H ASP A 61 3.739 2.064 11.420 1.00 0.00 H new ATOM 0 HA ASP A 61 5.503 2.838 13.655 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.703 4.865 12.360 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.062 4.411 12.774 1.00 0.00 H new ATOM 962 N PRO A 62 3.907 1.737 15.252 1.00 0.00 N ATOM 963 CA PRO A 62 3.072 0.930 16.154 1.00 0.00 C ATOM 964 C PRO A 62 1.737 1.588 16.510 1.00 0.00 C ATOM 965 O PRO A 62 0.789 0.902 16.898 1.00 0.00 O ATOM 966 CB PRO A 62 3.934 0.780 17.413 1.00 0.00 C ATOM 967 CG PRO A 62 4.939 1.876 17.330 1.00 0.00 C ATOM 968 CD PRO A 62 5.199 2.079 15.868 1.00 0.00 C ATOM 0 HA PRO A 62 2.796 -0.013 15.683 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.330 0.867 18.316 1.00 0.00 H new ATOM 0 HB3 PRO A 62 4.418 -0.196 17.445 1.00 0.00 H new ATOM 0 HG2 PRO A 62 4.562 2.789 17.791 1.00 0.00 H new ATOM 0 HG3 PRO A 62 5.855 1.608 17.857 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.492 3.106 15.649 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.001 1.435 15.507 1.00 0.00 H new ATOM 976 N SER A 63 1.656 2.909 16.385 1.00 0.00 N ATOM 977 CA SER A 63 0.428 3.623 16.713 1.00 0.00 C ATOM 978 C SER A 63 -0.575 3.505 15.566 1.00 0.00 C ATOM 979 O SER A 63 -1.775 3.745 15.737 1.00 0.00 O ATOM 980 CB SER A 63 0.727 5.095 17.012 1.00 0.00 C ATOM 981 OG SER A 63 -0.437 5.784 17.438 1.00 0.00 O ATOM 0 H SER A 63 2.420 3.502 16.062 1.00 0.00 H new ATOM 0 HA SER A 63 -0.008 3.173 17.605 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.494 5.162 17.783 1.00 0.00 H new ATOM 0 HB3 SER A 63 1.129 5.575 16.120 1.00 0.00 H new ATOM 0 HG SER A 63 -0.214 6.720 17.623 1.00 0.00 H new ATOM 987 N LEU A 64 -0.080 3.115 14.401 1.00 0.00 N ATOM 988 CA LEU A 64 -0.921 2.953 13.231 1.00 0.00 C ATOM 989 C LEU A 64 -1.445 1.525 13.169 1.00 0.00 C ATOM 990 O LEU A 64 -0.966 0.649 13.889 1.00 0.00 O ATOM 991 CB LEU A 64 -0.136 3.304 11.967 1.00 0.00 C ATOM 992 CG LEU A 64 0.415 4.732 11.936 1.00 0.00 C ATOM 993 CD1 LEU A 64 1.310 4.933 10.725 1.00 0.00 C ATOM 994 CD2 LEU A 64 -0.723 5.745 11.936 1.00 0.00 C ATOM 0 H LEU A 64 0.906 2.905 14.243 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.772 3.631 13.300 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.695 2.606 11.865 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.782 3.159 11.101 1.00 0.00 H new ATOM 0 HG LEU A 64 1.013 4.889 12.834 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.692 5.954 10.720 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.145 4.233 10.769 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.736 4.756 9.815 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.312 6.754 11.914 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.349 5.589 11.058 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -1.323 5.618 12.837 1.00 0.00 H new ATOM 1006 N SER A 65 -2.440 1.291 12.329 1.00 0.00 N ATOM 1007 CA SER A 65 -3.081 -0.012 12.260 1.00 0.00 C ATOM 1008 C SER A 65 -3.638 -0.255 10.860 1.00 0.00 C ATOM 1009 O SER A 65 -3.518 0.606 9.990 1.00 0.00 O ATOM 1010 CB SER A 65 -4.193 -0.089 13.311 1.00 0.00 C ATOM 1011 OG SER A 65 -3.696 0.235 14.602 1.00 0.00 O ATOM 0 H SER A 65 -2.821 1.985 11.686 1.00 0.00 H new ATOM 0 HA SER A 65 -2.346 -0.789 12.468 1.00 0.00 H new ATOM 0 HB2 SER A 65 -4.998 0.596 13.045 1.00 0.00 H new ATOM 0 HB3 SER A 65 -4.619 -1.092 13.322 1.00 0.00 H new ATOM 0 HG SER A 65 -4.424 0.181 15.256 1.00 0.00 H new ATOM 1017 N TYR A 66 -4.267 -1.408 10.656 1.00 0.00 N ATOM 1018 CA TYR A 66 -4.745 -1.806 9.330 1.00 0.00 C ATOM 1019 C TYR A 66 -6.021 -1.062 8.937 1.00 0.00 C ATOM 1020 O TYR A 66 -6.363 -0.986 7.760 1.00 0.00 O ATOM 1021 CB TYR A 66 -4.983 -3.320 9.284 1.00 0.00 C ATOM 1022 CG TYR A 66 -3.707 -4.137 9.227 1.00 0.00 C ATOM 1023 CD1 TYR A 66 -2.954 -4.378 10.369 1.00 0.00 C ATOM 1024 CD2 TYR A 66 -3.257 -4.664 8.023 1.00 0.00 C ATOM 1025 CE1 TYR A 66 -1.786 -5.118 10.312 1.00 0.00 C ATOM 1026 CE2 TYR A 66 -2.092 -5.406 7.958 1.00 0.00 C ATOM 1027 CZ TYR A 66 -1.360 -5.630 9.104 1.00 0.00 C ATOM 1028 OH TYR A 66 -0.193 -6.360 9.036 1.00 0.00 O ATOM 0 H TYR A 66 -4.460 -2.087 11.392 1.00 0.00 H new ATOM 0 HA TYR A 66 -3.972 -1.539 8.610 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -5.554 -3.616 10.164 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -5.594 -3.556 8.413 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -3.286 -3.981 11.317 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -3.827 -4.491 7.122 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -1.211 -5.294 11.209 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -1.757 -5.808 7.013 1.00 0.00 H new ATOM 0 HH TYR A 66 -0.040 -6.647 8.112 1.00 0.00 H new ATOM 1038 N ASN A 67 -6.716 -0.511 9.921 1.00 0.00 N ATOM 1039 CA ASN A 67 -7.949 0.234 9.662 1.00 0.00 C ATOM 1040 C ASN A 67 -7.648 1.657 9.198 1.00 0.00 C ATOM 1041 O ASN A 67 -8.554 2.422 8.866 1.00 0.00 O ATOM 1042 CB ASN A 67 -8.825 0.276 10.917 1.00 0.00 C ATOM 1043 CG ASN A 67 -8.195 1.061 12.056 1.00 0.00 C ATOM 1044 OD1 ASN A 67 -7.445 0.512 12.865 1.00 0.00 O ATOM 1045 ND2 ASN A 67 -8.508 2.344 12.138 1.00 0.00 N ATOM 0 H ASN A 67 -6.452 -0.563 10.905 1.00 0.00 H new ATOM 0 HA ASN A 67 -8.486 -0.283 8.867 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -9.788 0.720 10.666 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -9.021 -0.743 11.250 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -8.125 2.915 12.891 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -9.133 2.762 11.448 1.00 0.00 H new ATOM 1052 N GLN A 68 -6.374 2.008 9.200 1.00 0.00 N ATOM 1053 CA GLN A 68 -5.937 3.342 8.819 1.00 0.00 C ATOM 1054 C GLN A 68 -4.601 3.258 8.094 1.00 0.00 C ATOM 1055 O GLN A 68 -4.160 2.170 7.732 1.00 0.00 O ATOM 1056 CB GLN A 68 -5.825 4.227 10.064 1.00 0.00 C ATOM 1057 CG GLN A 68 -4.957 3.630 11.157 1.00 0.00 C ATOM 1058 CD GLN A 68 -4.980 4.451 12.428 1.00 0.00 C ATOM 1059 OE1 GLN A 68 -5.155 5.670 12.393 1.00 0.00 O ATOM 1060 NE2 GLN A 68 -4.813 3.788 13.562 1.00 0.00 N ATOM 0 H GLN A 68 -5.615 1.380 9.464 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.669 3.786 8.145 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.417 5.196 9.776 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.823 4.408 10.462 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.298 2.618 11.376 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -3.931 3.550 10.799 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.671 2.778 13.546 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -4.826 4.287 14.451 1.00 0.00 H new ATOM 1069 N THR A 69 -3.957 4.396 7.877 1.00 0.00 N ATOM 1070 CA THR A 69 -2.646 4.393 7.257 1.00 0.00 C ATOM 1071 C THR A 69 -1.818 5.606 7.669 1.00 0.00 C ATOM 1072 O THR A 69 -0.837 5.476 8.393 1.00 0.00 O ATOM 1073 CB THR A 69 -2.741 4.264 5.708 1.00 0.00 C ATOM 1074 OG1 THR A 69 -1.442 4.379 5.113 1.00 0.00 O ATOM 1075 CG2 THR A 69 -3.684 5.296 5.092 1.00 0.00 C ATOM 0 H THR A 69 -4.317 5.319 8.118 1.00 0.00 H new ATOM 0 HA THR A 69 -2.124 3.509 7.624 1.00 0.00 H new ATOM 0 HB THR A 69 -3.153 3.276 5.500 1.00 0.00 H new ATOM 0 HG1 THR A 69 -1.473 5.034 4.385 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.714 5.162 4.011 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.685 5.164 5.502 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.327 6.299 5.324 1.00 0.00 H new ATOM 1083 N ASN A 70 -2.250 6.774 7.262 1.00 0.00 N ATOM 1084 CA ASN A 70 -1.454 7.986 7.404 1.00 0.00 C ATOM 1085 C ASN A 70 -2.350 9.195 7.669 1.00 0.00 C ATOM 1086 O ASN A 70 -3.570 9.110 7.524 1.00 0.00 O ATOM 1087 CB ASN A 70 -0.629 8.217 6.125 1.00 0.00 C ATOM 1088 CG ASN A 70 -1.484 8.624 4.934 1.00 0.00 C ATOM 1089 OD1 ASN A 70 -2.020 7.781 4.223 1.00 0.00 O ATOM 1090 ND2 ASN A 70 -1.605 9.920 4.699 1.00 0.00 N ATOM 0 H ASN A 70 -3.159 6.920 6.823 1.00 0.00 H new ATOM 0 HA ASN A 70 -0.782 7.863 8.254 1.00 0.00 H new ATOM 0 HB2 ASN A 70 0.115 8.991 6.313 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -0.085 7.305 5.880 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -2.158 10.245 3.906 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -1.146 10.594 5.311 1.00 0.00 H new ATOM 1097 N PRO A 71 -1.753 10.325 8.087 1.00 0.00 N ATOM 1098 CA PRO A 71 -2.470 11.597 8.234 1.00 0.00 C ATOM 1099 C PRO A 71 -3.015 12.068 6.891 1.00 0.00 C ATOM 1100 O PRO A 71 -2.243 12.304 5.961 1.00 0.00 O ATOM 1101 CB PRO A 71 -1.400 12.568 8.753 1.00 0.00 C ATOM 1102 CG PRO A 71 -0.308 11.700 9.286 1.00 0.00 C ATOM 1103 CD PRO A 71 -0.335 10.449 8.457 1.00 0.00 C ATOM 0 HA PRO A 71 -3.328 11.519 8.901 1.00 0.00 H new ATOM 0 HB2 PRO A 71 -1.035 13.215 7.955 1.00 0.00 H new ATOM 0 HB3 PRO A 71 -1.802 13.217 9.531 1.00 0.00 H new ATOM 0 HG2 PRO A 71 0.659 12.198 9.210 1.00 0.00 H new ATOM 0 HG3 PRO A 71 -0.468 11.474 10.340 1.00 0.00 H new ATOM 0 HD2 PRO A 71 0.305 10.534 7.579 1.00 0.00 H new ATOM 0 HD3 PRO A 71 0.011 9.584 9.022 1.00 0.00 H new ATOM 1111 N THR A 72 -4.333 12.213 6.808 1.00 0.00 N ATOM 1112 CA THR A 72 -5.023 12.398 5.535 1.00 0.00 C ATOM 1113 C THR A 72 -4.933 11.104 4.724 1.00 0.00 C ATOM 1114 O THR A 72 -4.051 10.936 3.880 1.00 0.00 O ATOM 1115 CB THR A 72 -4.464 13.589 4.724 1.00 0.00 C ATOM 1116 OG1 THR A 72 -4.427 14.762 5.551 1.00 0.00 O ATOM 1117 CG2 THR A 72 -5.318 13.866 3.494 1.00 0.00 C ATOM 0 H THR A 72 -4.952 12.206 7.618 1.00 0.00 H new ATOM 0 HA THR A 72 -6.066 12.634 5.748 1.00 0.00 H new ATOM 0 HB THR A 72 -3.457 13.333 4.395 1.00 0.00 H new ATOM 0 HG1 THR A 72 -4.071 15.515 5.035 1.00 0.00 H new ATOM 0 HG21 THR A 72 -4.900 14.709 2.943 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.330 12.984 2.853 1.00 0.00 H new ATOM 0 HG23 THR A 72 -6.336 14.103 3.804 1.00 0.00 H new ATOM 1125 N GLY A 73 -5.834 10.179 5.038 1.00 0.00 N ATOM 1126 CA GLY A 73 -5.799 8.849 4.460 1.00 0.00 C ATOM 1127 C GLY A 73 -5.845 8.841 2.946 1.00 0.00 C ATOM 1128 O GLY A 73 -6.704 9.477 2.332 1.00 0.00 O ATOM 0 H GLY A 73 -6.600 10.332 5.694 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -4.892 8.343 4.790 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -6.642 8.274 4.843 1.00 0.00 H new ATOM 1132 N CYS A 74 -4.920 8.106 2.350 1.00 0.00 N ATOM 1133 CA CYS A 74 -4.868 7.960 0.910 1.00 0.00 C ATOM 1134 C CYS A 74 -5.389 6.583 0.518 1.00 0.00 C ATOM 1135 O CYS A 74 -4.650 5.599 0.478 1.00 0.00 O ATOM 1136 CB CYS A 74 -3.443 8.193 0.393 1.00 0.00 C ATOM 1137 SG CYS A 74 -2.158 7.275 1.275 1.00 0.00 S ATOM 0 H CYS A 74 -4.190 7.598 2.850 1.00 0.00 H new ATOM 0 HA CYS A 74 -5.506 8.713 0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -3.405 7.921 -0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -3.218 9.258 0.456 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.197 7.579 2.538 1.00 0.00 H new ATOM 1143 N LEU A 75 -6.683 6.523 0.251 1.00 0.00 N ATOM 1144 CA LEU A 75 -7.357 5.268 -0.028 1.00 0.00 C ATOM 1145 C LEU A 75 -8.241 5.408 -1.262 1.00 0.00 C ATOM 1146 O LEU A 75 -8.993 6.374 -1.384 1.00 0.00 O ATOM 1147 CB LEU A 75 -8.197 4.870 1.187 1.00 0.00 C ATOM 1148 CG LEU A 75 -7.412 4.713 2.489 1.00 0.00 C ATOM 1149 CD1 LEU A 75 -8.102 5.468 3.610 1.00 0.00 C ATOM 1150 CD2 LEU A 75 -7.260 3.242 2.848 1.00 0.00 C ATOM 0 H LEU A 75 -7.293 7.340 0.222 1.00 0.00 H new ATOM 0 HA LEU A 75 -6.617 4.493 -0.225 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -8.973 5.621 1.336 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -8.702 3.929 0.969 1.00 0.00 H new ATOM 0 HG LEU A 75 -6.416 5.133 2.348 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.534 5.349 4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -8.161 6.526 3.354 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.108 5.072 3.750 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -6.698 3.151 3.778 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -8.246 2.794 2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -6.727 2.726 2.050 1.00 0.00 H new ATOM 1162 N TYR A 76 -8.146 4.456 -2.181 1.00 0.00 N ATOM 1163 CA TYR A 76 -8.913 4.528 -3.417 1.00 0.00 C ATOM 1164 C TYR A 76 -10.115 3.597 -3.383 1.00 0.00 C ATOM 1165 O TYR A 76 -10.006 2.411 -3.685 1.00 0.00 O ATOM 1166 CB TYR A 76 -8.037 4.198 -4.631 1.00 0.00 C ATOM 1167 CG TYR A 76 -8.746 4.360 -5.958 1.00 0.00 C ATOM 1168 CD1 TYR A 76 -9.192 5.606 -6.380 1.00 0.00 C ATOM 1169 CD2 TYR A 76 -8.959 3.269 -6.790 1.00 0.00 C ATOM 1170 CE1 TYR A 76 -9.834 5.760 -7.593 1.00 0.00 C ATOM 1171 CE2 TYR A 76 -9.603 3.415 -8.006 1.00 0.00 C ATOM 1172 CZ TYR A 76 -10.037 4.661 -8.401 1.00 0.00 C ATOM 1173 OH TYR A 76 -10.675 4.814 -9.612 1.00 0.00 O ATOM 0 H TYR A 76 -7.551 3.632 -2.095 1.00 0.00 H new ATOM 0 HA TYR A 76 -9.273 5.553 -3.509 1.00 0.00 H new ATOM 0 HB2 TYR A 76 -7.158 4.842 -4.619 1.00 0.00 H new ATOM 0 HB3 TYR A 76 -7.682 3.171 -4.543 1.00 0.00 H new ATOM 0 HD1 TYR A 76 -9.034 6.468 -5.749 1.00 0.00 H new ATOM 0 HD2 TYR A 76 -8.617 2.292 -6.483 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -10.175 6.735 -7.907 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -9.764 2.557 -8.642 1.00 0.00 H new ATOM 0 HH TYR A 76 -10.738 3.945 -10.060 1.00 0.00 H new ATOM 1183 N ASN A 77 -11.252 4.140 -2.993 1.00 0.00 N ATOM 1184 CA ASN A 77 -12.509 3.424 -3.095 1.00 0.00 C ATOM 1185 C ASN A 77 -13.381 4.074 -4.167 1.00 0.00 C ATOM 1186 O ASN A 77 -13.604 5.288 -4.151 1.00 0.00 O ATOM 1187 CB ASN A 77 -13.236 3.349 -1.736 1.00 0.00 C ATOM 1188 CG ASN A 77 -13.233 4.648 -0.942 1.00 0.00 C ATOM 1189 OD1 ASN A 77 -13.197 5.747 -1.497 1.00 0.00 O ATOM 1190 ND2 ASN A 77 -13.255 4.523 0.376 1.00 0.00 N ATOM 0 H ASN A 77 -11.331 5.078 -2.601 1.00 0.00 H new ATOM 0 HA ASN A 77 -12.302 2.395 -3.389 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -14.269 3.046 -1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -12.771 2.569 -1.133 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -13.242 5.354 0.967 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -13.285 3.596 0.800 1.00 0.00 H new