USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 404 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 4 HIS :FLIP no HE2:sc= 0.205 F(o=-0.82,f=1.2) USER MOD Set 1.2: A 6 ASN : amide:sc= 0.949 K(o=1.2,f=-0.22) USER MOD Single : A 1 VAL N :NH3+ 132:sc= 0.0393 (180deg=-0.029) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.983 K(o=-0.98,f=-2!) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0.457 USER MOD Single : A 45 GLN : amide:sc= 0.832 K(o=0.83,f=-3.2!) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -155:sc= 1.25 (180deg=1.06) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.720 19.373 8.087 1.00 0.00 N ATOM 2 CA VAL A 1 4.421 19.378 8.796 1.00 0.00 C ATOM 3 C VAL A 1 3.517 18.296 8.314 1.00 0.00 C ATOM 4 O VAL A 1 3.600 17.884 7.158 1.00 0.00 O ATOM 5 CB VAL A 1 3.793 20.737 8.698 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.371 21.105 7.265 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.581 20.901 9.630 1.00 0.00 C ATOM 0 H1 VAL A 1 5.949 20.338 7.774 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.464 19.032 8.728 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.661 18.746 7.260 1.00 0.00 H new ATOM 0 HA VAL A 1 4.600 19.164 9.850 1.00 0.00 H new ATOM 0 HB VAL A 1 4.580 21.421 9.016 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.924 22.099 7.261 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.246 21.098 6.615 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.644 20.379 6.902 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.168 21.903 9.516 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.821 20.164 9.372 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.894 20.753 10.663 1.00 0.00 H new ATOM 19 N VAL A 2 2.606 17.773 9.154 1.00 0.00 N ATOM 20 CA VAL A 2 1.541 16.920 8.725 1.00 0.00 C ATOM 21 C VAL A 2 0.271 17.469 9.279 1.00 0.00 C ATOM 22 O VAL A 2 0.207 17.884 10.434 1.00 0.00 O ATOM 23 CB VAL A 2 1.769 15.477 9.064 1.00 0.00 C ATOM 24 CG1 VAL A 2 1.860 15.230 10.579 1.00 0.00 C ATOM 25 CG2 VAL A 2 0.699 14.585 8.411 1.00 0.00 C ATOM 0 H VAL A 2 2.610 17.948 10.159 1.00 0.00 H new ATOM 0 HA VAL A 2 1.487 16.917 7.636 1.00 0.00 H new ATOM 0 HB VAL A 2 2.740 15.204 8.652 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.025 14.169 10.765 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.689 15.805 10.992 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.930 15.541 11.055 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.886 13.543 8.671 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.288 14.878 8.770 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.740 14.701 7.328 1.00 0.00 H new ATOM 35 N SER A 3 -0.790 17.559 8.457 1.00 0.00 N ATOM 36 CA SER A 3 -2.041 18.117 8.866 1.00 0.00 C ATOM 37 C SER A 3 -3.185 17.228 8.521 1.00 0.00 C ATOM 38 O SER A 3 -4.006 16.901 9.377 1.00 0.00 O ATOM 39 CB SER A 3 -2.249 19.521 8.273 1.00 0.00 C ATOM 40 OG SER A 3 -3.320 20.206 8.906 1.00 0.00 O ATOM 0 H SER A 3 -0.778 17.238 7.489 1.00 0.00 H new ATOM 0 HA SER A 3 -2.007 18.207 9.952 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.332 20.101 8.381 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.451 19.439 7.205 1.00 0.00 H new ATOM 0 HG SER A 3 -3.422 21.095 8.505 1.00 0.00 H new ATOM 46 N HIS A 4 -3.271 16.735 7.272 1.00 0.00 N ATOM 47 CA HIS A 4 -4.291 15.829 6.843 1.00 0.00 C ATOM 48 C HIS A 4 -3.689 14.585 6.287 1.00 0.00 C ATOM 49 O HIS A 4 -2.667 14.620 5.603 1.00 0.00 O ATOM 50 CB HIS A 4 -5.239 16.449 5.802 1.00 0.00 C ATOM 51 CG HIS A 4 -4.551 16.962 4.571 1.00 0.00 C ATOM 52 ND1 HIS A 4 -4.053 16.292 3.497 1.00 0.00 N flip ATOM 53 CD2 HIS A 4 -4.249 18.285 4.384 1.00 0.00 C flip ATOM 54 CE1 HIS A 4 -3.454 17.225 2.692 1.00 0.00 C flip ATOM 55 NE2 HIS A 4 -3.595 18.416 3.245 1.00 0.00 N flip ATOM 0 H HIS A 4 -2.607 16.976 6.536 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.882 15.591 7.727 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.976 15.702 5.508 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.785 17.269 6.268 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -4.114 15.289 3.324 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.504 19.089 5.058 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.950 17.020 1.759 1.00 0.00 H new ATOM 64 N PHE A 5 -4.317 13.426 6.552 1.00 0.00 N ATOM 65 CA PHE A 5 -3.853 12.127 6.172 1.00 0.00 C ATOM 66 C PHE A 5 -4.471 11.740 4.873 1.00 0.00 C ATOM 67 O PHE A 5 -5.677 11.884 4.675 1.00 0.00 O ATOM 68 CB PHE A 5 -4.233 11.134 7.284 1.00 0.00 C ATOM 69 CG PHE A 5 -3.548 9.815 7.174 1.00 0.00 C ATOM 70 CD1 PHE A 5 -2.312 9.625 7.747 1.00 0.00 C ATOM 71 CD2 PHE A 5 -4.155 8.761 6.532 1.00 0.00 C ATOM 72 CE1 PHE A 5 -1.690 8.401 7.684 1.00 0.00 C ATOM 73 CE2 PHE A 5 -3.539 7.534 6.463 1.00 0.00 C ATOM 74 CZ PHE A 5 -2.305 7.353 7.040 1.00 0.00 C ATOM 0 H PHE A 5 -5.200 13.394 7.061 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.771 12.124 6.044 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.994 11.577 8.251 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.311 10.976 7.264 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.825 10.446 8.252 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.125 8.899 6.078 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.720 8.263 8.139 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.024 6.713 5.956 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.819 6.390 6.988 1.00 0.00 H new ATOM 84 N ASN A 6 -3.673 11.249 3.909 1.00 0.00 N ATOM 85 CA ASN A 6 -4.119 10.954 2.583 1.00 0.00 C ATOM 86 C ASN A 6 -4.266 9.490 2.347 1.00 0.00 C ATOM 87 O ASN A 6 -3.483 8.674 2.832 1.00 0.00 O ATOM 88 CB ASN A 6 -3.140 11.491 1.525 1.00 0.00 C ATOM 89 CG ASN A 6 -3.093 13.013 1.561 1.00 0.00 C ATOM 90 OD1 ASN A 6 -4.062 13.705 1.867 1.00 0.00 O ATOM 91 ND2 ASN A 6 -1.912 13.583 1.202 1.00 0.00 N ATOM 0 H ASN A 6 -2.684 11.050 4.057 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.089 11.442 2.490 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.144 11.087 1.705 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -3.446 11.155 0.534 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.821 14.599 1.184 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.117 12.995 0.951 1.00 0.00 H new ATOM 98 N ASP A 7 -5.275 9.115 1.542 1.00 0.00 N ATOM 99 CA ASP A 7 -5.428 7.820 0.955 1.00 0.00 C ATOM 100 C ASP A 7 -4.998 7.849 -0.471 1.00 0.00 C ATOM 101 O ASP A 7 -4.553 8.873 -0.986 1.00 0.00 O ATOM 102 CB ASP A 7 -6.840 7.247 1.170 1.00 0.00 C ATOM 103 CG ASP A 7 -7.983 8.186 0.809 1.00 0.00 C ATOM 104 OD1 ASP A 7 -8.260 9.130 1.597 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.675 7.940 -0.214 1.00 0.00 O ATOM 0 H ASP A 7 -6.028 9.753 1.286 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.768 7.121 1.470 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.939 6.336 0.579 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.943 6.961 2.217 1.00 0.00 H new ATOM 110 N CYS A 8 -5.078 6.705 -1.174 1.00 0.00 N ATOM 111 CA CYS A 8 -4.562 6.526 -2.495 1.00 0.00 C ATOM 112 C CYS A 8 -5.487 7.143 -3.486 1.00 0.00 C ATOM 113 O CYS A 8 -6.693 6.961 -3.325 1.00 0.00 O ATOM 114 CB CYS A 8 -4.349 5.020 -2.725 1.00 0.00 C ATOM 115 SG CYS A 8 -3.218 4.534 -4.061 1.00 0.00 S ATOM 0 H CYS A 8 -5.524 5.866 -0.803 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.602 7.026 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.980 4.586 -1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.321 4.568 -2.924 1.00 0.00 H new ATOM 120 N PRO A 9 -5.084 7.921 -4.446 1.00 0.00 N ATOM 121 CA PRO A 9 -5.913 8.949 -5.005 1.00 0.00 C ATOM 122 C PRO A 9 -6.932 8.486 -5.989 1.00 0.00 C ATOM 123 O PRO A 9 -6.959 7.325 -6.394 1.00 0.00 O ATOM 124 CB PRO A 9 -4.920 9.893 -5.681 1.00 0.00 C ATOM 125 CG PRO A 9 -3.784 8.965 -6.138 1.00 0.00 C ATOM 126 CD PRO A 9 -3.728 7.965 -4.972 1.00 0.00 C ATOM 0 HA PRO A 9 -6.515 9.402 -4.217 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.374 10.414 -6.524 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.560 10.656 -4.991 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.007 8.478 -7.087 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.843 9.499 -6.267 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.405 6.981 -5.312 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.019 8.288 -4.209 1.00 0.00 H new ATOM 134 N LEU A 10 -7.812 9.417 -6.399 1.00 0.00 N ATOM 135 CA LEU A 10 -8.845 9.243 -7.373 1.00 0.00 C ATOM 136 C LEU A 10 -8.341 9.007 -8.756 1.00 0.00 C ATOM 137 O LEU A 10 -8.921 8.248 -9.530 1.00 0.00 O ATOM 138 CB LEU A 10 -9.728 10.502 -7.333 1.00 0.00 C ATOM 139 CG LEU A 10 -10.952 10.524 -8.263 1.00 0.00 C ATOM 140 CD1 LEU A 10 -11.937 9.379 -7.972 1.00 0.00 C ATOM 141 CD2 LEU A 10 -11.668 11.879 -8.137 1.00 0.00 C ATOM 0 H LEU A 10 -7.799 10.364 -6.020 1.00 0.00 H new ATOM 0 HA LEU A 10 -9.405 8.343 -7.119 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -10.077 10.639 -6.310 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -9.103 11.362 -7.574 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.592 10.382 -9.282 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -12.782 9.443 -8.658 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -11.432 8.422 -8.106 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -12.296 9.459 -6.946 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.536 11.895 -8.796 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -11.992 12.025 -7.107 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -10.984 12.680 -8.419 1.00 0.00 H new ATOM 153 N SER A 11 -7.216 9.644 -9.127 1.00 0.00 N ATOM 154 CA SER A 11 -6.533 9.437 -10.366 1.00 0.00 C ATOM 155 C SER A 11 -5.611 8.268 -10.288 1.00 0.00 C ATOM 156 O SER A 11 -5.415 7.693 -9.219 1.00 0.00 O ATOM 157 CB SER A 11 -5.796 10.689 -10.870 1.00 0.00 C ATOM 158 OG SER A 11 -4.745 11.109 -10.012 1.00 0.00 O ATOM 0 H SER A 11 -6.761 10.337 -8.533 1.00 0.00 H new ATOM 0 HA SER A 11 -7.306 9.219 -11.103 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.388 10.487 -11.860 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.512 11.503 -10.980 1.00 0.00 H new ATOM 0 HG SER A 11 -4.315 11.906 -10.387 1.00 0.00 H new ATOM 164 N HIS A 12 -5.013 7.877 -11.428 1.00 0.00 N ATOM 165 CA HIS A 12 -4.211 6.716 -11.669 1.00 0.00 C ATOM 166 C HIS A 12 -3.558 5.997 -10.541 1.00 0.00 C ATOM 167 O HIS A 12 -2.668 6.524 -9.875 1.00 0.00 O ATOM 168 CB HIS A 12 -3.122 7.085 -12.691 1.00 0.00 C ATOM 169 CG HIS A 12 -2.285 5.950 -13.201 1.00 0.00 C ATOM 170 ND1 HIS A 12 -1.048 5.645 -12.698 1.00 0.00 N ATOM 171 CD2 HIS A 12 -2.541 5.053 -14.192 1.00 0.00 C ATOM 172 CE1 HIS A 12 -0.562 4.609 -13.357 1.00 0.00 C ATOM 173 NE2 HIS A 12 -1.446 4.234 -14.264 1.00 0.00 N ATOM 0 H HIS A 12 -5.104 8.440 -12.274 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.957 5.994 -12.002 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.600 7.568 -13.543 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.460 7.822 -12.236 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.431 4.998 -14.801 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.398 4.146 -13.183 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.331 3.457 -14.915 1.00 0.00 H new ATOM 182 N ASP A 13 -3.979 4.745 -10.288 1.00 0.00 N ATOM 183 CA ASP A 13 -3.425 3.864 -9.306 1.00 0.00 C ATOM 184 C ASP A 13 -3.118 2.542 -9.921 1.00 0.00 C ATOM 185 O ASP A 13 -3.634 2.198 -10.984 1.00 0.00 O ATOM 186 CB ASP A 13 -4.331 3.751 -8.069 1.00 0.00 C ATOM 187 CG ASP A 13 -5.627 2.984 -8.284 1.00 0.00 C ATOM 188 OD1 ASP A 13 -6.278 3.144 -9.352 1.00 0.00 O ATOM 189 OD2 ASP A 13 -6.019 2.192 -7.386 1.00 0.00 O ATOM 0 H ASP A 13 -4.753 4.322 -10.800 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.486 4.285 -8.947 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.769 3.267 -7.270 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.575 4.756 -7.724 1.00 0.00 H new ATOM 194 N GLY A 14 -2.268 1.721 -9.279 1.00 0.00 N ATOM 195 CA GLY A 14 -2.112 0.343 -9.625 1.00 0.00 C ATOM 196 C GLY A 14 -0.704 -0.114 -9.796 1.00 0.00 C ATOM 197 O GLY A 14 -0.443 -1.030 -10.575 1.00 0.00 O ATOM 0 H GLY A 14 -1.677 2.021 -8.504 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.583 -0.264 -8.852 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.653 0.154 -10.552 1.00 0.00 H new ATOM 201 N TYR A 15 0.245 0.466 -9.039 1.00 0.00 N ATOM 202 CA TYR A 15 1.592 -0.002 -8.934 1.00 0.00 C ATOM 203 C TYR A 15 1.638 -1.161 -7.999 1.00 0.00 C ATOM 204 O TYR A 15 2.243 -2.191 -8.296 1.00 0.00 O ATOM 205 CB TYR A 15 2.520 1.133 -8.466 1.00 0.00 C ATOM 206 CG TYR A 15 3.918 0.700 -8.191 1.00 0.00 C ATOM 207 CD1 TYR A 15 4.683 0.121 -9.177 1.00 0.00 C ATOM 208 CD2 TYR A 15 4.441 0.818 -6.924 1.00 0.00 C ATOM 209 CE1 TYR A 15 5.941 -0.357 -8.896 1.00 0.00 C ATOM 210 CE2 TYR A 15 5.695 0.339 -6.633 1.00 0.00 C ATOM 211 CZ TYR A 15 6.444 -0.255 -7.620 1.00 0.00 C ATOM 212 OH TYR A 15 7.725 -0.774 -7.331 1.00 0.00 O ATOM 0 H TYR A 15 0.065 1.297 -8.476 1.00 0.00 H new ATOM 0 HA TYR A 15 1.943 -0.329 -9.913 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.536 1.913 -9.228 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.104 1.578 -7.562 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.292 0.041 -10.181 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.858 1.293 -6.149 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.533 -0.812 -9.676 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.091 0.429 -5.632 1.00 0.00 H new ATOM 0 HH TYR A 15 7.934 -0.621 -6.386 1.00 0.00 H new ATOM 222 N CYS A 16 0.984 -1.031 -6.831 1.00 0.00 N ATOM 223 CA CYS A 16 1.085 -1.954 -5.744 1.00 0.00 C ATOM 224 C CYS A 16 0.074 -3.042 -5.866 1.00 0.00 C ATOM 225 O CYS A 16 -1.126 -2.788 -5.954 1.00 0.00 O ATOM 226 CB CYS A 16 0.862 -1.250 -4.395 1.00 0.00 C ATOM 227 SG CYS A 16 1.693 0.362 -4.292 1.00 0.00 S ATOM 0 H CYS A 16 0.358 -0.249 -6.636 1.00 0.00 H new ATOM 0 HA CYS A 16 2.090 -2.374 -5.783 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.207 -1.112 -4.235 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.224 -1.892 -3.592 1.00 0.00 H new ATOM 232 N LEU A 17 0.514 -4.312 -5.873 1.00 0.00 N ATOM 233 CA LEU A 17 -0.354 -5.432 -6.078 1.00 0.00 C ATOM 234 C LEU A 17 -1.074 -5.787 -4.822 1.00 0.00 C ATOM 235 O LEU A 17 -0.700 -5.390 -3.720 1.00 0.00 O ATOM 236 CB LEU A 17 0.401 -6.655 -6.626 1.00 0.00 C ATOM 237 CG LEU A 17 0.816 -6.616 -8.108 1.00 0.00 C ATOM 238 CD1 LEU A 17 -0.383 -6.503 -9.065 1.00 0.00 C ATOM 239 CD2 LEU A 17 1.857 -5.536 -8.444 1.00 0.00 C ATOM 0 H LEU A 17 1.492 -4.568 -5.734 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.086 -5.133 -6.828 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.300 -6.794 -6.026 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.224 -7.535 -6.473 1.00 0.00 H new ATOM 0 HG LEU A 17 1.295 -7.583 -8.265 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.026 -6.480 -10.095 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.040 -7.362 -8.928 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.934 -5.587 -8.852 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.094 -5.577 -9.507 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.454 -4.553 -8.200 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.763 -5.711 -7.864 1.00 0.00 H new ATOM 251 N HIS A 18 -2.193 -6.521 -4.958 1.00 0.00 N ATOM 252 CA HIS A 18 -3.175 -6.782 -3.953 1.00 0.00 C ATOM 253 C HIS A 18 -3.685 -5.567 -3.257 1.00 0.00 C ATOM 254 O HIS A 18 -3.714 -5.506 -2.029 1.00 0.00 O ATOM 255 CB HIS A 18 -2.728 -7.853 -2.944 1.00 0.00 C ATOM 256 CG HIS A 18 -2.364 -9.122 -3.656 1.00 0.00 C ATOM 257 ND1 HIS A 18 -3.300 -10.029 -4.078 1.00 0.00 N ATOM 258 CD2 HIS A 18 -1.159 -9.558 -4.114 1.00 0.00 C ATOM 259 CE1 HIS A 18 -2.692 -10.987 -4.752 1.00 0.00 C ATOM 260 NE2 HIS A 18 -1.399 -10.725 -4.788 1.00 0.00 N ATOM 0 H HIS A 18 -2.428 -6.967 -5.844 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.021 -7.183 -4.512 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.873 -7.490 -2.374 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.529 -8.046 -2.230 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.202 -9.078 -3.973 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.173 -11.844 -5.200 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.691 -11.300 -5.245 1.00 0.00 H new ATOM 269 N ASP A 19 -4.078 -4.557 -4.054 1.00 0.00 N ATOM 270 CA ASP A 19 -4.600 -3.280 -3.678 1.00 0.00 C ATOM 271 C ASP A 19 -3.943 -2.625 -2.511 1.00 0.00 C ATOM 272 O ASP A 19 -4.506 -2.492 -1.425 1.00 0.00 O ATOM 273 CB ASP A 19 -6.133 -3.371 -3.592 1.00 0.00 C ATOM 274 CG ASP A 19 -6.819 -2.023 -3.760 1.00 0.00 C ATOM 275 OD1 ASP A 19 -6.416 -1.241 -4.661 1.00 0.00 O ATOM 276 OD2 ASP A 19 -7.820 -1.762 -3.038 1.00 0.00 O ATOM 0 H ASP A 19 -4.023 -4.648 -5.068 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.338 -2.576 -4.468 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.495 -4.055 -4.360 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.413 -3.797 -2.629 1.00 0.00 H new ATOM 281 N GLY A 20 -2.683 -2.196 -2.699 1.00 0.00 N ATOM 282 CA GLY A 20 -1.911 -1.569 -1.671 1.00 0.00 C ATOM 283 C GLY A 20 -2.268 -0.132 -1.506 1.00 0.00 C ATOM 284 O GLY A 20 -2.499 0.592 -2.472 1.00 0.00 O ATOM 0 H GLY A 20 -2.188 -2.287 -3.586 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.069 -2.093 -0.728 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.851 -1.655 -1.910 1.00 0.00 H new ATOM 288 N VAL A 21 -2.332 0.350 -0.252 1.00 0.00 N ATOM 289 CA VAL A 21 -2.756 1.678 0.070 1.00 0.00 C ATOM 290 C VAL A 21 -1.617 2.630 -0.059 1.00 0.00 C ATOM 291 O VAL A 21 -0.706 2.661 0.767 1.00 0.00 O ATOM 292 CB VAL A 21 -3.387 1.790 1.426 1.00 0.00 C ATOM 293 CG1 VAL A 21 -4.038 3.177 1.578 1.00 0.00 C ATOM 294 CG2 VAL A 21 -4.460 0.700 1.589 1.00 0.00 C ATOM 0 H VAL A 21 -2.080 -0.204 0.567 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.533 1.938 -0.649 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.622 1.661 2.191 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.496 3.258 2.564 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.278 3.950 1.467 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.802 3.307 0.811 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.917 0.784 2.575 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.225 0.825 0.823 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.999 -0.282 1.485 1.00 0.00 H new ATOM 304 N CYS A 22 -1.609 3.438 -1.134 1.00 0.00 N ATOM 305 CA CYS A 22 -0.589 4.411 -1.372 1.00 0.00 C ATOM 306 C CYS A 22 -0.846 5.696 -0.663 1.00 0.00 C ATOM 307 O CYS A 22 -1.986 6.063 -0.382 1.00 0.00 O ATOM 308 CB CYS A 22 -0.335 4.624 -2.875 1.00 0.00 C ATOM 309 SG CYS A 22 -1.533 5.632 -3.795 1.00 0.00 S ATOM 0 H CYS A 22 -2.329 3.414 -1.856 1.00 0.00 H new ATOM 0 HA CYS A 22 0.328 4.004 -0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.647 5.083 -2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.286 3.644 -3.350 1.00 0.00 H new ATOM 314 N MET A 23 0.226 6.429 -0.312 1.00 0.00 N ATOM 315 CA MET A 23 0.104 7.707 0.318 1.00 0.00 C ATOM 316 C MET A 23 1.294 8.567 0.068 1.00 0.00 C ATOM 317 O MET A 23 2.391 8.351 0.581 1.00 0.00 O ATOM 318 CB MET A 23 -0.197 7.600 1.822 1.00 0.00 C ATOM 319 CG MET A 23 0.526 6.465 2.550 1.00 0.00 C ATOM 320 SD MET A 23 0.254 6.457 4.347 1.00 0.00 S ATOM 321 CE MET A 23 1.127 4.885 4.602 1.00 0.00 C ATOM 0 H MET A 23 1.189 6.131 -0.467 1.00 0.00 H new ATOM 0 HA MET A 23 -0.757 8.190 -0.144 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.069 8.544 2.298 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.271 7.469 1.953 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.195 5.512 2.137 1.00 0.00 H new ATOM 0 HG3 MET A 23 1.595 6.543 2.354 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.113 4.629 5.661 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.634 4.098 4.031 1.00 0.00 H new ATOM 0 HE3 MET A 23 2.159 4.984 4.266 1.00 0.00 H new ATOM 331 N TYR A 24 1.094 9.616 -0.750 1.00 0.00 N ATOM 332 CA TYR A 24 1.971 10.731 -0.936 1.00 0.00 C ATOM 333 C TYR A 24 1.566 11.829 -0.015 1.00 0.00 C ATOM 334 O TYR A 24 0.394 12.189 0.080 1.00 0.00 O ATOM 335 CB TYR A 24 1.880 11.214 -2.394 1.00 0.00 C ATOM 336 CG TYR A 24 2.606 12.470 -2.730 1.00 0.00 C ATOM 337 CD1 TYR A 24 3.901 12.719 -2.343 1.00 0.00 C ATOM 338 CD2 TYR A 24 1.935 13.403 -3.486 1.00 0.00 C ATOM 339 CE1 TYR A 24 4.516 13.897 -2.699 1.00 0.00 C ATOM 340 CE2 TYR A 24 2.548 14.580 -3.846 1.00 0.00 C ATOM 341 CZ TYR A 24 3.840 14.829 -3.450 1.00 0.00 C ATOM 342 OH TYR A 24 4.446 16.054 -3.806 1.00 0.00 O ATOM 0 H TYR A 24 0.255 9.689 -1.325 1.00 0.00 H new ATOM 0 HA TYR A 24 2.998 10.435 -0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.257 10.420 -3.039 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.828 11.353 -2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.438 11.987 -1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.920 13.210 -3.799 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.532 14.090 -2.388 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.015 15.308 -4.439 1.00 0.00 H new ATOM 0 HH TYR A 24 3.819 16.587 -4.338 1.00 0.00 H new ATOM 352 N ILE A 25 2.531 12.421 0.713 1.00 0.00 N ATOM 353 CA ILE A 25 2.303 13.559 1.548 1.00 0.00 C ATOM 354 C ILE A 25 3.215 14.644 1.090 1.00 0.00 C ATOM 355 O ILE A 25 4.417 14.619 1.349 1.00 0.00 O ATOM 356 CB ILE A 25 2.523 13.253 3.001 1.00 0.00 C ATOM 357 CG1 ILE A 25 1.708 12.040 3.478 1.00 0.00 C ATOM 358 CG2 ILE A 25 2.103 14.501 3.796 1.00 0.00 C ATOM 359 CD1 ILE A 25 2.468 10.716 3.410 1.00 0.00 C ATOM 0 H ILE A 25 3.498 12.098 0.720 1.00 0.00 H new ATOM 0 HA ILE A 25 1.261 13.867 1.461 1.00 0.00 H new ATOM 0 HB ILE A 25 3.572 13.003 3.157 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.388 12.211 4.506 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.805 11.961 2.872 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.248 14.320 4.861 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.711 15.351 3.487 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.052 14.718 3.604 1.00 0.00 H new ATOM 0 HD11 ILE A 25 1.826 9.909 3.763 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.765 10.519 2.380 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.357 10.774 4.039 1.00 0.00 H new ATOM 371 N GLU A 26 2.677 15.661 0.392 1.00 0.00 N ATOM 372 CA GLU A 26 3.393 16.756 -0.186 1.00 0.00 C ATOM 373 C GLU A 26 4.286 17.510 0.739 1.00 0.00 C ATOM 374 O GLU A 26 5.417 17.852 0.400 1.00 0.00 O ATOM 375 CB GLU A 26 2.431 17.732 -0.883 1.00 0.00 C ATOM 376 CG GLU A 26 1.431 18.429 0.042 1.00 0.00 C ATOM 377 CD GLU A 26 0.464 19.338 -0.704 1.00 0.00 C ATOM 378 OE1 GLU A 26 0.874 20.444 -1.145 1.00 0.00 O ATOM 379 OE2 GLU A 26 -0.735 18.960 -0.804 1.00 0.00 O ATOM 0 H GLU A 26 1.673 15.721 0.221 1.00 0.00 H new ATOM 0 HA GLU A 26 4.059 16.282 -0.908 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.019 18.493 -1.396 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.877 17.188 -1.648 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.864 17.676 0.589 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.976 19.016 0.781 1.00 0.00 H new ATOM 386 N ALA A 27 3.813 17.760 1.973 1.00 0.00 N ATOM 387 CA ALA A 27 4.486 18.486 3.005 1.00 0.00 C ATOM 388 C ALA A 27 5.733 17.816 3.468 1.00 0.00 C ATOM 389 O ALA A 27 6.767 18.450 3.674 1.00 0.00 O ATOM 390 CB ALA A 27 3.519 18.649 4.189 1.00 0.00 C ATOM 0 H ALA A 27 2.894 17.431 2.270 1.00 0.00 H new ATOM 0 HA ALA A 27 4.784 19.452 2.597 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.013 19.201 4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.634 19.196 3.863 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.224 17.666 4.555 1.00 0.00 H new ATOM 396 N LEU A 28 5.685 16.478 3.602 1.00 0.00 N ATOM 397 CA LEU A 28 6.755 15.692 4.134 1.00 0.00 C ATOM 398 C LEU A 28 7.710 15.302 3.058 1.00 0.00 C ATOM 399 O LEU A 28 8.875 15.018 3.330 1.00 0.00 O ATOM 400 CB LEU A 28 6.203 14.402 4.766 1.00 0.00 C ATOM 401 CG LEU A 28 5.184 14.612 5.898 1.00 0.00 C ATOM 402 CD1 LEU A 28 4.742 13.258 6.476 1.00 0.00 C ATOM 403 CD2 LEU A 28 5.725 15.514 7.021 1.00 0.00 C ATOM 0 H LEU A 28 4.873 15.924 3.330 1.00 0.00 H new ATOM 0 HA LEU A 28 7.266 16.296 4.884 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.735 13.805 3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.039 13.820 5.154 1.00 0.00 H new ATOM 0 HG LEU A 28 4.325 15.122 5.461 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.021 13.422 7.276 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.282 12.660 5.690 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.610 12.731 6.872 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.965 15.629 7.794 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.617 15.061 7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.977 16.492 6.612 1.00 0.00 H new ATOM 415 N ASP A 29 7.227 15.284 1.802 1.00 0.00 N ATOM 416 CA ASP A 29 7.969 15.129 0.589 1.00 0.00 C ATOM 417 C ASP A 29 8.412 13.727 0.351 1.00 0.00 C ATOM 418 O ASP A 29 9.381 13.453 -0.355 1.00 0.00 O ATOM 419 CB ASP A 29 9.039 16.228 0.485 1.00 0.00 C ATOM 420 CG ASP A 29 9.626 16.424 -0.906 1.00 0.00 C ATOM 421 OD1 ASP A 29 8.855 16.500 -1.899 1.00 0.00 O ATOM 422 OD2 ASP A 29 10.875 16.556 -1.007 1.00 0.00 O ATOM 0 H ASP A 29 6.228 15.387 1.622 1.00 0.00 H new ATOM 0 HA ASP A 29 7.314 15.292 -0.267 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.603 17.171 0.815 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.849 15.992 1.175 1.00 0.00 H new ATOM 427 N LYS A 30 7.666 12.761 0.914 1.00 0.00 N ATOM 428 CA LYS A 30 7.914 11.358 0.793 1.00 0.00 C ATOM 429 C LYS A 30 6.694 10.598 0.401 1.00 0.00 C ATOM 430 O LYS A 30 5.562 11.050 0.566 1.00 0.00 O ATOM 431 CB LYS A 30 8.591 10.832 2.071 1.00 0.00 C ATOM 432 CG LYS A 30 7.777 10.833 3.367 1.00 0.00 C ATOM 433 CD LYS A 30 6.843 9.629 3.506 1.00 0.00 C ATOM 434 CE LYS A 30 6.355 9.360 4.931 1.00 0.00 C ATOM 435 NZ LYS A 30 7.407 8.714 5.745 1.00 0.00 N ATOM 0 H LYS A 30 6.846 12.970 1.484 1.00 0.00 H new ATOM 0 HA LYS A 30 8.611 11.195 -0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.915 9.809 1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.490 11.424 2.241 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.461 10.851 4.216 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.186 11.748 3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.977 9.782 2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.359 8.742 3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.055 10.298 5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.472 8.722 4.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.047 8.544 6.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.675 7.808 5.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.240 9.335 5.792 1.00 0.00 H new ATOM 449 N TYR A 31 6.911 9.390 -0.151 1.00 0.00 N ATOM 450 CA TYR A 31 5.891 8.479 -0.570 1.00 0.00 C ATOM 451 C TYR A 31 5.927 7.261 0.286 1.00 0.00 C ATOM 452 O TYR A 31 6.949 6.945 0.894 1.00 0.00 O ATOM 453 CB TYR A 31 6.147 7.976 -2.000 1.00 0.00 C ATOM 454 CG TYR A 31 6.079 9.083 -2.996 1.00 0.00 C ATOM 455 CD1 TYR A 31 4.884 9.384 -3.605 1.00 0.00 C ATOM 456 CD2 TYR A 31 7.210 9.785 -3.338 1.00 0.00 C ATOM 457 CE1 TYR A 31 4.816 10.395 -4.536 1.00 0.00 C ATOM 458 CE2 TYR A 31 7.145 10.806 -4.257 1.00 0.00 C ATOM 459 CZ TYR A 31 5.944 11.116 -4.850 1.00 0.00 C ATOM 460 OH TYR A 31 5.867 12.183 -5.768 1.00 0.00 O ATOM 0 H TYR A 31 7.851 9.030 -0.314 1.00 0.00 H new ATOM 0 HA TYR A 31 4.943 9.012 -0.505 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.128 7.503 -2.049 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.412 7.213 -2.254 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.995 8.825 -3.352 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.156 9.533 -2.882 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.877 10.622 -5.020 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.035 11.363 -4.512 1.00 0.00 H new ATOM 0 HH TYR A 31 6.754 12.586 -5.876 1.00 0.00 H new ATOM 470 N ALA A 32 4.824 6.492 0.334 1.00 0.00 N ATOM 471 CA ALA A 32 4.928 5.090 0.591 1.00 0.00 C ATOM 472 C ALA A 32 3.723 4.380 0.078 1.00 0.00 C ATOM 473 O ALA A 32 2.691 4.997 -0.186 1.00 0.00 O ATOM 474 CB ALA A 32 5.105 4.752 2.081 1.00 0.00 C ATOM 0 H ALA A 32 3.873 6.835 0.197 1.00 0.00 H new ATOM 0 HA ALA A 32 5.826 4.757 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.177 3.671 2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.015 5.221 2.455 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.248 5.124 2.643 1.00 0.00 H new ATOM 480 N CYS A 33 3.811 3.047 -0.084 1.00 0.00 N ATOM 481 CA CYS A 33 2.694 2.203 -0.376 1.00 0.00 C ATOM 482 C CYS A 33 2.621 1.101 0.623 1.00 0.00 C ATOM 483 O CYS A 33 3.583 0.360 0.820 1.00 0.00 O ATOM 484 CB CYS A 33 2.792 1.616 -1.795 1.00 0.00 C ATOM 485 SG CYS A 33 1.198 1.038 -2.443 1.00 0.00 S ATOM 0 H CYS A 33 4.692 2.539 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 33 1.789 2.808 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.197 2.373 -2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.497 0.785 -1.789 1.00 0.00 H new ATOM 490 N ASN A 34 1.480 0.936 1.316 1.00 0.00 N ATOM 491 CA ASN A 34 1.322 -0.053 2.336 1.00 0.00 C ATOM 492 C ASN A 34 0.686 -1.274 1.769 1.00 0.00 C ATOM 493 O ASN A 34 -0.268 -1.176 0.999 1.00 0.00 O ATOM 494 CB ASN A 34 0.433 0.569 3.427 1.00 0.00 C ATOM 495 CG ASN A 34 0.631 -0.092 4.784 1.00 0.00 C ATOM 496 OD1 ASN A 34 1.520 0.292 5.542 1.00 0.00 O ATOM 497 ND2 ASN A 34 -0.233 -1.086 5.122 1.00 0.00 N ATOM 0 H ASN A 34 0.647 1.504 1.163 1.00 0.00 H new ATOM 0 HA ASN A 34 2.285 -0.350 2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.654 1.633 3.509 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -0.613 0.482 3.133 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.156 -1.541 6.032 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.958 -1.377 4.466 1.00 0.00 H new ATOM 504 N CYS A 35 1.146 -2.489 2.122 1.00 0.00 N ATOM 505 CA CYS A 35 0.649 -3.693 1.531 1.00 0.00 C ATOM 506 C CYS A 35 -0.227 -4.466 2.456 1.00 0.00 C ATOM 507 O CYS A 35 -0.303 -4.220 3.659 1.00 0.00 O ATOM 508 CB CYS A 35 1.780 -4.629 1.075 1.00 0.00 C ATOM 509 SG CYS A 35 2.808 -3.902 -0.233 1.00 0.00 S ATOM 0 H CYS A 35 1.870 -2.637 2.825 1.00 0.00 H new ATOM 0 HA CYS A 35 0.070 -3.359 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.409 -4.876 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.350 -5.564 0.716 1.00 0.00 H new ATOM 514 N VAL A 36 -0.936 -5.470 1.912 1.00 0.00 N ATOM 515 CA VAL A 36 -1.657 -6.445 2.670 1.00 0.00 C ATOM 516 C VAL A 36 -0.704 -7.462 3.196 1.00 0.00 C ATOM 517 O VAL A 36 0.328 -7.757 2.597 1.00 0.00 O ATOM 518 CB VAL A 36 -2.743 -7.113 1.878 1.00 0.00 C ATOM 519 CG1 VAL A 36 -3.628 -8.036 2.733 1.00 0.00 C ATOM 520 CG2 VAL A 36 -3.642 -6.044 1.235 1.00 0.00 C ATOM 0 H VAL A 36 -1.010 -5.609 0.904 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.148 -5.924 3.492 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.248 -7.725 1.124 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.394 -8.490 2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.014 -8.819 3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.104 -7.455 3.523 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.430 -6.530 0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -4.089 -5.427 2.015 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -3.045 -5.416 0.574 1.00 0.00 H new ATOM 530 N VAL A 37 -1.007 -8.030 4.377 1.00 0.00 N ATOM 531 CA VAL A 37 -0.177 -8.937 5.107 1.00 0.00 C ATOM 532 C VAL A 37 -0.129 -10.297 4.499 1.00 0.00 C ATOM 533 O VAL A 37 -1.131 -10.856 4.054 1.00 0.00 O ATOM 534 CB VAL A 37 -0.547 -8.953 6.561 1.00 0.00 C ATOM 535 CG1 VAL A 37 -1.962 -9.511 6.793 1.00 0.00 C ATOM 536 CG2 VAL A 37 0.498 -9.705 7.402 1.00 0.00 C ATOM 0 H VAL A 37 -1.890 -7.843 4.852 1.00 0.00 H new ATOM 0 HA VAL A 37 0.846 -8.565 5.042 1.00 0.00 H new ATOM 0 HB VAL A 37 -0.555 -7.916 6.896 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.186 -9.503 7.860 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.688 -8.892 6.265 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.016 -10.533 6.418 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.197 -9.696 8.450 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.572 -10.735 7.054 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.467 -9.217 7.299 1.00 0.00 H new ATOM 546 N GLY A 38 1.078 -10.885 4.427 1.00 0.00 N ATOM 547 CA GLY A 38 1.320 -12.181 3.872 1.00 0.00 C ATOM 548 C GLY A 38 1.521 -12.172 2.395 1.00 0.00 C ATOM 549 O GLY A 38 1.390 -13.205 1.740 1.00 0.00 O ATOM 0 H GLY A 38 1.926 -10.435 4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.202 -12.611 4.347 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.479 -12.832 4.111 1.00 0.00 H new ATOM 553 N TYR A 39 1.890 -11.008 1.833 1.00 0.00 N ATOM 554 CA TYR A 39 2.147 -10.797 0.441 1.00 0.00 C ATOM 555 C TYR A 39 3.536 -10.275 0.313 1.00 0.00 C ATOM 556 O TYR A 39 3.947 -9.359 1.024 1.00 0.00 O ATOM 557 CB TYR A 39 1.153 -9.830 -0.225 1.00 0.00 C ATOM 558 CG TYR A 39 -0.167 -10.500 -0.399 1.00 0.00 C ATOM 559 CD1 TYR A 39 -0.407 -11.251 -1.526 1.00 0.00 C ATOM 560 CD2 TYR A 39 -1.146 -10.406 0.562 1.00 0.00 C ATOM 561 CE1 TYR A 39 -1.601 -11.914 -1.684 1.00 0.00 C ATOM 562 CE2 TYR A 39 -2.340 -11.071 0.412 1.00 0.00 C ATOM 563 CZ TYR A 39 -2.562 -11.844 -0.703 1.00 0.00 C ATOM 564 OH TYR A 39 -3.752 -12.590 -0.833 1.00 0.00 O ATOM 0 H TYR A 39 2.017 -10.160 2.386 1.00 0.00 H new ATOM 0 HA TYR A 39 2.025 -11.748 -0.078 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.038 -8.935 0.386 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.538 -9.508 -1.193 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.349 -11.321 -2.294 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.975 -9.804 1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.784 -12.490 -2.579 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.104 -10.986 1.171 1.00 0.00 H new ATOM 0 HH TYR A 39 -4.325 -12.430 -0.054 1.00 0.00 H new ATOM 574 N ILE A 40 4.328 -10.892 -0.584 1.00 0.00 N ATOM 575 CA ILE A 40 5.751 -10.782 -0.667 1.00 0.00 C ATOM 576 C ILE A 40 6.170 -10.372 -2.037 1.00 0.00 C ATOM 577 O ILE A 40 5.391 -10.336 -2.988 1.00 0.00 O ATOM 578 CB ILE A 40 6.433 -12.057 -0.264 1.00 0.00 C ATOM 579 CG1 ILE A 40 5.890 -13.265 -1.045 1.00 0.00 C ATOM 580 CG2 ILE A 40 6.255 -12.234 1.254 1.00 0.00 C ATOM 581 CD1 ILE A 40 6.634 -14.565 -0.744 1.00 0.00 C ATOM 0 H ILE A 40 3.946 -11.510 -1.300 1.00 0.00 H new ATOM 0 HA ILE A 40 6.059 -10.009 0.037 1.00 0.00 H new ATOM 0 HB ILE A 40 7.494 -11.998 -0.506 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.834 -13.396 -0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 40 5.954 -13.057 -2.113 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.743 -13.155 1.573 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.703 -11.388 1.774 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.193 -12.285 1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.200 -15.376 -1.328 1.00 0.00 H new ATOM 0 HD12 ILE A 40 7.686 -14.451 -1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.548 -14.796 0.318 1.00 0.00 H new ATOM 593 N GLY A 41 7.453 -9.997 -2.182 1.00 0.00 N ATOM 594 CA GLY A 41 7.973 -9.309 -3.323 1.00 0.00 C ATOM 595 C GLY A 41 8.009 -7.851 -3.017 1.00 0.00 C ATOM 596 O GLY A 41 7.364 -7.383 -2.080 1.00 0.00 O ATOM 0 H GLY A 41 8.161 -10.182 -1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.973 -9.671 -3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.349 -9.498 -4.197 1.00 0.00 H new ATOM 600 N GLU A 42 8.756 -7.057 -3.804 1.00 0.00 N ATOM 601 CA GLU A 42 8.959 -5.660 -3.572 1.00 0.00 C ATOM 602 C GLU A 42 7.698 -4.867 -3.575 1.00 0.00 C ATOM 603 O GLU A 42 7.390 -4.120 -2.647 1.00 0.00 O ATOM 604 CB GLU A 42 9.912 -5.099 -4.642 1.00 0.00 C ATOM 605 CG GLU A 42 11.331 -5.667 -4.586 1.00 0.00 C ATOM 606 CD GLU A 42 12.063 -5.302 -3.302 1.00 0.00 C ATOM 607 OE1 GLU A 42 12.103 -4.092 -2.954 1.00 0.00 O ATOM 608 OE2 GLU A 42 12.611 -6.216 -2.630 1.00 0.00 O ATOM 0 H GLU A 42 9.238 -7.401 -4.635 1.00 0.00 H new ATOM 0 HA GLU A 42 9.388 -5.568 -2.574 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.492 -5.301 -5.627 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.963 -4.016 -4.533 1.00 0.00 H new ATOM 0 HG2 GLU A 42 11.287 -6.752 -4.678 1.00 0.00 H new ATOM 0 HG3 GLU A 42 11.899 -5.298 -5.440 1.00 0.00 H new ATOM 615 N ARG A 43 6.888 -5.057 -4.631 1.00 0.00 N ATOM 616 CA ARG A 43 5.593 -4.474 -4.802 1.00 0.00 C ATOM 617 C ARG A 43 4.493 -5.424 -4.475 1.00 0.00 C ATOM 618 O ARG A 43 3.381 -5.303 -4.988 1.00 0.00 O ATOM 619 CB ARG A 43 5.465 -3.943 -6.239 1.00 0.00 C ATOM 620 CG ARG A 43 5.944 -4.901 -7.331 1.00 0.00 C ATOM 621 CD ARG A 43 7.274 -4.481 -7.962 1.00 0.00 C ATOM 622 NE ARG A 43 7.543 -5.402 -9.103 1.00 0.00 N ATOM 623 CZ ARG A 43 8.178 -4.976 -10.233 1.00 0.00 C ATOM 624 NH1 ARG A 43 8.881 -3.807 -10.264 1.00 0.00 N ATOM 625 NH2 ARG A 43 8.107 -5.725 -11.372 1.00 0.00 N ATOM 0 H ARG A 43 7.154 -5.655 -5.414 1.00 0.00 H new ATOM 0 HA ARG A 43 5.494 -3.647 -4.098 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.420 -3.696 -6.427 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.031 -3.015 -6.318 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.050 -5.900 -6.908 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.184 -4.963 -8.110 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.225 -3.448 -8.307 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.079 -4.534 -7.229 1.00 0.00 H new ATOM 0 HE ARG A 43 7.245 -6.375 -9.037 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.942 -3.226 -9.428 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.346 -3.514 -11.123 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.581 -6.599 -11.376 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.580 -5.411 -12.219 1.00 0.00 H new ATOM 639 N CYS A 44 4.753 -6.389 -3.575 1.00 0.00 N ATOM 640 CA CYS A 44 3.784 -7.218 -2.928 1.00 0.00 C ATOM 641 C CYS A 44 2.934 -8.065 -3.810 1.00 0.00 C ATOM 642 O CYS A 44 1.722 -8.180 -3.639 1.00 0.00 O ATOM 643 CB CYS A 44 2.931 -6.395 -1.948 1.00 0.00 C ATOM 644 SG CYS A 44 3.971 -5.472 -0.779 1.00 0.00 S ATOM 0 H CYS A 44 5.705 -6.604 -3.280 1.00 0.00 H new ATOM 0 HA CYS A 44 4.383 -7.948 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.302 -5.700 -2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.263 -7.059 -1.398 1.00 0.00 H new ATOM 649 N GLN A 45 3.554 -8.721 -4.809 1.00 0.00 N ATOM 650 CA GLN A 45 2.873 -9.431 -5.847 1.00 0.00 C ATOM 651 C GLN A 45 2.318 -10.766 -5.486 1.00 0.00 C ATOM 652 O GLN A 45 1.199 -11.093 -5.877 1.00 0.00 O ATOM 653 CB GLN A 45 3.781 -9.584 -7.078 1.00 0.00 C ATOM 654 CG GLN A 45 4.401 -8.257 -7.519 1.00 0.00 C ATOM 655 CD GLN A 45 5.131 -8.326 -8.852 1.00 0.00 C ATOM 656 OE1 GLN A 45 6.307 -7.977 -8.944 1.00 0.00 O ATOM 657 NE2 GLN A 45 4.404 -8.734 -9.926 1.00 0.00 N ATOM 0 H GLN A 45 4.570 -8.758 -4.896 1.00 0.00 H new ATOM 0 HA GLN A 45 2.004 -8.807 -6.056 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.576 -10.295 -6.853 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.203 -10.002 -7.902 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.615 -7.505 -7.586 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.099 -7.921 -6.752 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.431 -9.015 -9.806 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.832 -8.759 -10.852 1.00 0.00 H new ATOM 666 N TYR A 46 3.084 -11.600 -4.759 1.00 0.00 N ATOM 667 CA TYR A 46 2.789 -12.985 -4.558 1.00 0.00 C ATOM 668 C TYR A 46 2.457 -13.203 -3.122 1.00 0.00 C ATOM 669 O TYR A 46 2.867 -12.409 -2.277 1.00 0.00 O ATOM 670 CB TYR A 46 3.988 -13.881 -4.914 1.00 0.00 C ATOM 671 CG TYR A 46 4.669 -13.428 -6.159 1.00 0.00 C ATOM 672 CD1 TYR A 46 4.082 -13.594 -7.392 1.00 0.00 C ATOM 673 CD2 TYR A 46 5.885 -12.792 -6.079 1.00 0.00 C ATOM 674 CE1 TYR A 46 4.696 -13.122 -8.527 1.00 0.00 C ATOM 675 CE2 TYR A 46 6.504 -12.314 -7.210 1.00 0.00 C ATOM 676 CZ TYR A 46 5.908 -12.479 -8.438 1.00 0.00 C ATOM 677 OH TYR A 46 6.527 -11.980 -9.604 1.00 0.00 O ATOM 0 H TYR A 46 3.940 -11.298 -4.294 1.00 0.00 H new ATOM 0 HA TYR A 46 1.953 -13.248 -5.207 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.700 -13.879 -4.089 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.648 -14.909 -5.039 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.131 -14.099 -7.469 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.360 -12.666 -5.117 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.226 -13.256 -9.490 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.456 -11.810 -7.134 1.00 0.00 H new ATOM 0 HH TYR A 46 7.376 -11.553 -9.366 1.00 0.00 H new ATOM 687 N ARG A 47 1.743 -14.276 -2.739 1.00 0.00 N ATOM 688 CA ARG A 47 1.520 -14.583 -1.361 1.00 0.00 C ATOM 689 C ARG A 47 2.421 -15.649 -0.839 1.00 0.00 C ATOM 690 O ARG A 47 2.823 -16.574 -1.542 1.00 0.00 O ATOM 691 CB ARG A 47 0.065 -14.942 -1.011 1.00 0.00 C ATOM 692 CG ARG A 47 -0.738 -15.652 -2.103 1.00 0.00 C ATOM 693 CD ARG A 47 -2.174 -15.948 -1.668 1.00 0.00 C ATOM 694 NE ARG A 47 -2.912 -16.365 -2.893 1.00 0.00 N ATOM 695 CZ ARG A 47 -3.700 -15.534 -3.636 1.00 0.00 C ATOM 696 NH1 ARG A 47 -4.051 -14.272 -3.252 1.00 0.00 N ATOM 697 NH2 ARG A 47 -4.173 -16.002 -4.830 1.00 0.00 N ATOM 0 H ARG A 47 1.317 -14.936 -3.390 1.00 0.00 H new ATOM 0 HA ARG A 47 1.757 -13.642 -0.865 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.073 -15.576 -0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.459 -14.025 -0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.753 -15.033 -3.000 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -0.241 -16.585 -2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -2.196 -16.736 -0.915 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.633 -15.066 -1.220 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.823 -17.335 -3.196 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.720 -13.899 -2.362 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.644 -13.702 -3.855 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.934 -16.944 -5.139 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.765 -15.409 -5.412 1.00 0.00 H new ATOM 711 N ASP A 48 2.734 -15.568 0.466 1.00 0.00 N ATOM 712 CA ASP A 48 3.310 -16.646 1.207 1.00 0.00 C ATOM 713 C ASP A 48 2.192 -17.411 1.829 1.00 0.00 C ATOM 714 O ASP A 48 1.439 -16.893 2.651 1.00 0.00 O ATOM 715 CB ASP A 48 4.300 -16.147 2.273 1.00 0.00 C ATOM 716 CG ASP A 48 5.143 -17.312 2.772 1.00 0.00 C ATOM 717 OD1 ASP A 48 6.105 -17.707 2.063 1.00 0.00 O ATOM 718 OD2 ASP A 48 4.842 -17.872 3.861 1.00 0.00 O ATOM 0 H ASP A 48 2.582 -14.727 1.023 1.00 0.00 H new ATOM 0 HA ASP A 48 3.886 -17.285 0.538 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.943 -15.373 1.853 1.00 0.00 H new ATOM 0 HB3 ASP A 48 3.758 -15.695 3.104 1.00 0.00 H new ATOM 723 N LEU A 49 1.999 -18.678 1.418 1.00 0.00 N ATOM 724 CA LEU A 49 0.913 -19.489 1.872 1.00 0.00 C ATOM 725 C LEU A 49 1.247 -20.279 3.091 1.00 0.00 C ATOM 726 O LEU A 49 0.397 -20.915 3.711 1.00 0.00 O ATOM 727 CB LEU A 49 0.468 -20.405 0.719 1.00 0.00 C ATOM 728 CG LEU A 49 -1.014 -20.816 0.748 1.00 0.00 C ATOM 729 CD1 LEU A 49 -1.953 -19.637 0.443 1.00 0.00 C ATOM 730 CD2 LEU A 49 -1.270 -21.962 -0.245 1.00 0.00 C ATOM 0 H LEU A 49 2.613 -19.149 0.754 1.00 0.00 H new ATOM 0 HA LEU A 49 0.095 -18.832 2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.671 -19.899 -0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.080 -21.307 0.735 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.233 -21.155 1.761 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.988 -19.978 0.475 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.806 -18.853 1.186 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.732 -19.243 -0.549 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.323 -22.242 -0.214 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.011 -21.635 -1.252 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.657 -22.822 0.026 1.00 0.00 H new ATOM 742 N LYS A 50 2.527 -20.284 3.504 1.00 0.00 N ATOM 743 CA LYS A 50 3.103 -21.273 4.361 1.00 0.00 C ATOM 744 C LYS A 50 2.819 -21.066 5.809 1.00 0.00 C ATOM 745 O LYS A 50 2.831 -22.012 6.594 1.00 0.00 O ATOM 746 CB LYS A 50 4.624 -21.342 4.136 1.00 0.00 C ATOM 747 CG LYS A 50 5.090 -21.900 2.791 1.00 0.00 C ATOM 748 CD LYS A 50 4.905 -20.947 1.608 1.00 0.00 C ATOM 749 CE LYS A 50 6.120 -20.831 0.685 1.00 0.00 C ATOM 750 NZ LYS A 50 7.202 -20.050 1.325 1.00 0.00 N ATOM 0 H LYS A 50 3.193 -19.563 3.226 1.00 0.00 H new ATOM 0 HA LYS A 50 2.629 -22.216 4.089 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.031 -20.337 4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.059 -21.952 4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.145 -22.163 2.867 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.546 -22.822 2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.050 -21.281 1.020 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.661 -19.956 1.992 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.486 -21.826 0.433 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.826 -20.353 -0.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.806 -19.627 0.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.787 -19.296 1.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.775 -20.677 1.925 1.00 0.00 H new ATOM 764 N TRP A 51 2.517 -19.829 6.240 1.00 0.00 N ATOM 765 CA TRP A 51 2.206 -19.507 7.598 1.00 0.00 C ATOM 766 C TRP A 51 0.806 -19.822 7.996 1.00 0.00 C ATOM 767 O TRP A 51 0.475 -19.980 9.171 1.00 0.00 O ATOM 768 CB TRP A 51 2.497 -18.023 7.877 1.00 0.00 C ATOM 769 CG TRP A 51 1.750 -17.011 7.042 1.00 0.00 C ATOM 770 CD1 TRP A 51 2.036 -16.559 5.787 1.00 0.00 C ATOM 771 CD2 TRP A 51 0.550 -16.329 7.452 1.00 0.00 C ATOM 772 NE1 TRP A 51 1.078 -15.671 5.373 1.00 0.00 N ATOM 773 CE2 TRP A 51 0.168 -15.502 6.390 1.00 0.00 C ATOM 774 CE3 TRP A 51 -0.185 -16.382 8.605 1.00 0.00 C ATOM 775 CZ2 TRP A 51 -0.956 -14.726 6.479 1.00 0.00 C ATOM 776 CZ3 TRP A 51 -1.310 -15.595 8.684 1.00 0.00 C ATOM 777 CH2 TRP A 51 -1.689 -14.784 7.641 1.00 0.00 C ATOM 0 H TRP A 51 2.488 -19.021 5.618 1.00 0.00 H new ATOM 0 HA TRP A 51 2.850 -20.145 8.203 1.00 0.00 H new ATOM 0 HB2 TRP A 51 2.277 -17.826 8.926 1.00 0.00 H new ATOM 0 HB3 TRP A 51 3.565 -17.855 7.738 1.00 0.00 H new ATOM 0 HD1 TRP A 51 2.894 -16.858 5.204 1.00 0.00 H new ATOM 0 HE1 TRP A 51 1.045 -15.212 4.463 1.00 0.00 H new ATOM 0 HE3 TRP A 51 0.108 -17.020 9.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -1.258 -14.088 5.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -1.908 -15.615 9.583 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -2.580 -14.181 7.736 1.00 0.00 H new ATOM 788 N TRP A 52 -0.094 -19.942 7.004 1.00 0.00 N ATOM 789 CA TRP A 52 -1.479 -20.253 7.181 1.00 0.00 C ATOM 790 C TRP A 52 -1.718 -21.636 7.682 1.00 0.00 C ATOM 791 O TRP A 52 -2.577 -21.861 8.532 1.00 0.00 O ATOM 792 CB TRP A 52 -2.268 -20.054 5.876 1.00 0.00 C ATOM 793 CG TRP A 52 -2.289 -18.662 5.293 1.00 0.00 C ATOM 794 CD1 TRP A 52 -1.366 -18.048 4.495 1.00 0.00 C ATOM 795 CD2 TRP A 52 -3.408 -17.758 5.367 1.00 0.00 C ATOM 796 NE1 TRP A 52 -1.860 -16.862 4.016 1.00 0.00 N ATOM 797 CE2 TRP A 52 -3.103 -16.652 4.564 1.00 0.00 C ATOM 798 CE3 TRP A 52 -4.602 -17.831 6.030 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -3.990 -15.620 4.421 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -5.488 -16.791 5.875 1.00 0.00 C ATOM 801 CH2 TRP A 52 -5.190 -15.704 5.086 1.00 0.00 C ATOM 0 H TRP A 52 0.159 -19.815 6.024 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.832 -19.557 7.942 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.857 -20.729 5.126 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.298 -20.363 6.053 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.385 -18.441 4.273 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.385 -16.240 3.362 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.841 -18.678 6.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.754 -14.765 3.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -6.440 -16.828 6.384 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.910 -14.905 4.988 1.00 0.00 H new ATOM 812 N GLU A 53 -0.966 -22.631 7.178 1.00 0.00 N ATOM 813 CA GLU A 53 -1.055 -24.000 7.582 1.00 0.00 C ATOM 814 C GLU A 53 0.074 -24.383 8.477 1.00 0.00 C ATOM 815 O GLU A 53 0.951 -25.172 8.130 1.00 0.00 O ATOM 816 CB GLU A 53 -1.161 -24.954 6.381 1.00 0.00 C ATOM 817 CG GLU A 53 -1.690 -26.345 6.737 1.00 0.00 C ATOM 818 CD GLU A 53 -1.765 -27.311 5.564 1.00 0.00 C ATOM 819 OE1 GLU A 53 -1.262 -27.007 4.448 1.00 0.00 O ATOM 820 OE2 GLU A 53 -2.348 -28.412 5.752 1.00 0.00 O ATOM 0 H GLU A 53 -0.264 -22.473 6.455 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.979 -24.098 8.152 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.816 -24.508 5.632 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.177 -25.057 5.923 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.050 -26.777 7.507 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.685 -26.242 7.170 1.00 0.00 H new ATOM 827 N LEU A 54 0.068 -23.829 9.702 1.00 0.00 N ATOM 828 CA LEU A 54 0.909 -24.238 10.783 1.00 0.00 C ATOM 829 C LEU A 54 0.074 -24.917 11.859 1.00 0.00 C ATOM 830 O LEU A 54 -1.177 -24.775 11.879 1.00 0.00 O ATOM 831 CB LEU A 54 1.637 -23.042 11.420 1.00 0.00 C ATOM 832 CG LEU A 54 2.681 -22.364 10.517 1.00 0.00 C ATOM 833 CD1 LEU A 54 3.152 -21.039 11.142 1.00 0.00 C ATOM 834 CD2 LEU A 54 3.894 -23.272 10.251 1.00 0.00 C ATOM 835 OXT LEU A 54 0.663 -25.605 12.736 1.00 0.00 O ATOM 0 H LEU A 54 -0.553 -23.059 9.950 1.00 0.00 H new ATOM 0 HA LEU A 54 1.649 -24.927 10.376 1.00 0.00 H new ATOM 0 HB2 LEU A 54 0.896 -22.299 11.715 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.130 -23.379 12.332 1.00 0.00 H new ATOM 0 HG LEU A 54 2.197 -22.166 9.561 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.891 -20.572 10.491 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.300 -20.370 11.263 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.600 -21.235 12.116 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.604 -22.751 9.609 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.375 -23.523 11.196 1.00 0.00 H new ATOM 0 HD23 LEU A 54 3.563 -24.186 9.759 1.00 0.00 H new TER 847 LEU A 54