USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 396 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 51 SER OG : rot 130:sc= 0.134! USER MOD Set 1.2: A 52 HIS :FLIP no HE2:sc= -13.6! C(o=-21!,f=-13!) USER MOD Set 2.1: A 44 SER OG : rot -100:sc= 0.798 USER MOD Set 2.2: A 47 THR OG1 : rot -27:sc= 0.0971 USER MOD Set 3.1: A 17 THR OG1 : rot 180:sc= 0.0482 USER MOD Set 3.2: A 33 ASN : amide:sc= 0.174 K(o=0.63,f=-6.4!) USER MOD Set 3.3: A 36 ASN : amide:sc= 0.405 K(o=0.63,f=-0.14) USER MOD Single : A 1 LEU N :NH3+ 137:sc= 0.0044 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.00203 USER MOD Single : A 9 SER OG : rot -17:sc= 1.11 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.281 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -6:sc= 0.767! USER MOD Single : A 28 ASN : amide:sc= -1.89! C(o=-1.9!,f=-4.9!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -32:sc= 0.448 USER MOD Single : A 31 TYR OH : rot -165:sc= -0.912 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -3.01! C(o=-3!,f=-11!) USER MOD Single : A 45 ASN : amide:sc= -0.266 X(o=-0.27,f=0) USER MOD Single : A 49 THR OG1 : rot -83:sc= -1.81! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 7.801 16.600 1.728 1.00 0.00 N ATOM 2 CA LEU A 1 7.194 17.746 0.994 1.00 0.00 C ATOM 3 C LEU A 1 6.153 17.220 0.003 1.00 0.00 C ATOM 4 O LEU A 1 6.384 16.251 -0.693 1.00 0.00 O ATOM 5 CB LEU A 1 8.287 18.498 0.233 1.00 0.00 C ATOM 6 CG LEU A 1 7.687 19.740 -0.430 1.00 0.00 C ATOM 7 CD1 LEU A 1 8.067 20.983 0.374 1.00 0.00 C ATOM 8 CD2 LEU A 1 8.235 19.869 -1.853 1.00 0.00 C ATOM 0 H1 LEU A 1 8.830 16.738 1.797 1.00 0.00 H new ATOM 0 H2 LEU A 1 7.394 16.545 2.684 1.00 0.00 H new ATOM 0 H3 LEU A 1 7.604 15.716 1.216 1.00 0.00 H new ATOM 0 HA LEU A 1 6.714 18.421 1.703 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.086 18.787 0.915 1.00 0.00 H new ATOM 0 HB3 LEU A 1 8.731 17.849 -0.522 1.00 0.00 H new ATOM 0 HG LEU A 1 6.601 19.646 -0.462 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.639 21.867 -0.099 1.00 0.00 H new ATOM 0 HD12 LEU A 1 7.681 20.892 1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 1 9.152 21.078 0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.809 20.753 -2.328 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.320 19.963 -1.818 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.966 18.983 -2.428 1.00 0.00 H new ATOM 22 N ALA A 2 5.011 17.854 -0.063 1.00 0.00 N ATOM 23 CA ALA A 2 3.943 17.401 -1.005 1.00 0.00 C ATOM 24 C ALA A 2 3.174 16.232 -0.384 1.00 0.00 C ATOM 25 O ALA A 2 2.026 16.365 -0.007 1.00 0.00 O ATOM 26 CB ALA A 2 4.572 16.958 -2.329 1.00 0.00 C ATOM 0 H ALA A 2 4.771 18.671 0.498 1.00 0.00 H new ATOM 0 HA ALA A 2 3.257 18.227 -1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.789 16.629 -3.012 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.112 17.794 -2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.263 16.135 -2.146 1.00 0.00 H new ATOM 32 N ALA A 3 3.792 15.088 -0.275 1.00 0.00 N ATOM 33 CA ALA A 3 3.090 13.916 0.321 1.00 0.00 C ATOM 34 C ALA A 3 4.011 12.695 0.274 1.00 0.00 C ATOM 35 O ALA A 3 4.813 12.547 -0.626 1.00 0.00 O ATOM 36 CB ALA A 3 1.816 13.624 -0.475 1.00 0.00 C ATOM 0 H ALA A 3 4.752 14.914 -0.573 1.00 0.00 H new ATOM 0 HA ALA A 3 2.828 14.136 1.356 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.303 12.767 -0.039 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.160 14.494 -0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.076 13.403 -1.510 1.00 0.00 H new ATOM 42 N VAL A 4 3.904 11.820 1.235 1.00 0.00 N ATOM 43 CA VAL A 4 4.776 10.612 1.241 1.00 0.00 C ATOM 44 C VAL A 4 3.921 9.357 1.048 1.00 0.00 C ATOM 45 O VAL A 4 3.183 8.954 1.926 1.00 0.00 O ATOM 46 CB VAL A 4 5.516 10.521 2.576 1.00 0.00 C ATOM 47 CG1 VAL A 4 6.758 11.412 2.536 1.00 0.00 C ATOM 48 CG2 VAL A 4 4.591 10.988 3.702 1.00 0.00 C ATOM 0 H VAL A 4 3.251 11.889 2.016 1.00 0.00 H new ATOM 0 HA VAL A 4 5.498 10.687 0.428 1.00 0.00 H new ATOM 0 HB VAL A 4 5.817 9.489 2.754 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.284 11.346 3.488 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.417 11.081 1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.459 12.445 2.358 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.117 10.924 4.655 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.291 12.020 3.522 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.706 10.353 3.733 1.00 0.00 H new ATOM 58 N SER A 5 4.021 8.732 -0.093 1.00 0.00 N ATOM 59 CA SER A 5 3.224 7.501 -0.343 1.00 0.00 C ATOM 60 C SER A 5 4.171 6.362 -0.727 1.00 0.00 C ATOM 61 O SER A 5 5.355 6.415 -0.461 1.00 0.00 O ATOM 62 CB SER A 5 2.237 7.752 -1.482 1.00 0.00 C ATOM 63 OG SER A 5 0.971 7.206 -1.136 1.00 0.00 O ATOM 0 H SER A 5 4.622 9.023 -0.864 1.00 0.00 H new ATOM 0 HA SER A 5 2.671 7.232 0.557 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.145 8.822 -1.670 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.603 7.297 -2.402 1.00 0.00 H new ATOM 0 HG SER A 5 0.335 7.367 -1.864 1.00 0.00 H new ATOM 69 N VAL A 6 3.666 5.333 -1.349 1.00 0.00 N ATOM 70 CA VAL A 6 4.554 4.203 -1.739 1.00 0.00 C ATOM 71 C VAL A 6 4.562 4.053 -3.265 1.00 0.00 C ATOM 72 O VAL A 6 4.088 4.906 -3.988 1.00 0.00 O ATOM 73 CB VAL A 6 4.060 2.907 -1.069 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.086 2.154 -1.983 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.262 2.008 -0.765 1.00 0.00 C ATOM 0 H VAL A 6 2.684 5.226 -1.603 1.00 0.00 H new ATOM 0 HA VAL A 6 5.572 4.404 -1.406 1.00 0.00 H new ATOM 0 HB VAL A 6 3.540 3.169 -0.148 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.752 1.243 -1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.225 2.787 -2.197 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.588 1.896 -2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.918 1.089 -0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.779 1.766 -1.693 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.945 2.529 -0.094 1.00 0.00 H new ATOM 85 N ASP A 7 5.094 2.966 -3.751 1.00 0.00 N ATOM 86 CA ASP A 7 5.133 2.744 -5.225 1.00 0.00 C ATOM 87 C ASP A 7 4.318 1.496 -5.559 1.00 0.00 C ATOM 88 O ASP A 7 4.514 0.445 -4.980 1.00 0.00 O ATOM 89 CB ASP A 7 6.580 2.544 -5.679 1.00 0.00 C ATOM 90 CG ASP A 7 6.599 2.073 -7.135 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.659 2.383 -7.850 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.551 1.410 -7.509 1.00 0.00 O ATOM 0 H ASP A 7 5.505 2.220 -3.190 1.00 0.00 H new ATOM 0 HA ASP A 7 4.714 3.610 -5.738 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.135 3.477 -5.580 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.074 1.810 -5.042 1.00 0.00 H new ATOM 97 N CYS A 8 3.399 1.597 -6.480 1.00 0.00 N ATOM 98 CA CYS A 8 2.574 0.408 -6.830 1.00 0.00 C ATOM 99 C CYS A 8 2.218 0.438 -8.317 1.00 0.00 C ATOM 100 O CYS A 8 1.071 0.299 -8.694 1.00 0.00 O ATOM 101 CB CYS A 8 1.293 0.429 -5.996 1.00 0.00 C ATOM 102 SG CYS A 8 1.707 0.860 -4.287 1.00 0.00 S ATOM 0 H CYS A 8 3.185 2.447 -7.002 1.00 0.00 H new ATOM 0 HA CYS A 8 3.138 -0.501 -6.621 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.589 1.153 -6.406 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.805 -0.545 -6.031 1.00 0.00 H new ATOM 107 N SER A 9 3.193 0.609 -9.167 1.00 0.00 N ATOM 108 CA SER A 9 2.908 0.637 -10.629 1.00 0.00 C ATOM 109 C SER A 9 3.016 -0.781 -11.191 1.00 0.00 C ATOM 110 O SER A 9 3.146 -0.981 -12.383 1.00 0.00 O ATOM 111 CB SER A 9 3.917 1.547 -11.332 1.00 0.00 C ATOM 112 OG SER A 9 3.796 1.381 -12.739 1.00 0.00 O ATOM 0 H SER A 9 4.173 0.730 -8.913 1.00 0.00 H new ATOM 0 HA SER A 9 1.902 1.021 -10.797 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.738 2.587 -11.060 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.930 1.303 -11.011 1.00 0.00 H new ATOM 0 HG SER A 9 3.304 0.555 -12.930 1.00 0.00 H new ATOM 118 N GLU A 10 2.965 -1.770 -10.339 1.00 0.00 N ATOM 119 CA GLU A 10 3.064 -3.180 -10.817 1.00 0.00 C ATOM 120 C GLU A 10 1.981 -4.024 -10.137 1.00 0.00 C ATOM 121 O GLU A 10 2.107 -5.225 -10.002 1.00 0.00 O ATOM 122 CB GLU A 10 4.444 -3.740 -10.462 1.00 0.00 C ATOM 123 CG GLU A 10 5.529 -2.855 -11.079 1.00 0.00 C ATOM 124 CD GLU A 10 5.969 -1.802 -10.060 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.221 -2.173 -8.925 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.045 -0.643 -10.432 1.00 0.00 O ATOM 0 H GLU A 10 2.859 -1.662 -9.330 1.00 0.00 H new ATOM 0 HA GLU A 10 2.925 -3.211 -11.898 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.564 -3.780 -9.379 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.540 -4.761 -10.831 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.382 -3.463 -11.380 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.150 -2.370 -11.978 1.00 0.00 H new ATOM 133 N TYR A 11 0.922 -3.400 -9.703 1.00 0.00 N ATOM 134 CA TYR A 11 -0.164 -4.137 -9.030 1.00 0.00 C ATOM 135 C TYR A 11 -1.402 -4.131 -9.946 1.00 0.00 C ATOM 136 O TYR A 11 -1.490 -3.333 -10.858 1.00 0.00 O ATOM 137 CB TYR A 11 -0.438 -3.437 -7.693 1.00 0.00 C ATOM 138 CG TYR A 11 0.775 -3.620 -6.804 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.837 -2.710 -6.879 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.847 -4.705 -5.917 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.966 -2.881 -6.068 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.980 -4.876 -5.108 1.00 0.00 C ATOM 143 CZ TYR A 11 3.038 -3.963 -5.184 1.00 0.00 C ATOM 144 OH TYR A 11 4.153 -4.132 -4.388 1.00 0.00 O ATOM 0 H TYR A 11 0.768 -2.396 -9.791 1.00 0.00 H new ATOM 0 HA TYR A 11 0.102 -5.176 -8.836 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.636 -2.377 -7.853 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.324 -3.858 -7.218 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.785 -1.876 -7.563 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.030 -5.409 -5.857 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.782 -2.176 -6.125 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.036 -5.712 -4.427 1.00 0.00 H new ATOM 0 HH TYR A 11 4.040 -4.931 -3.832 1.00 0.00 H new ATOM 154 N PRO A 12 -2.297 -5.052 -9.699 1.00 0.00 N ATOM 155 CA PRO A 12 -2.169 -6.006 -8.590 1.00 0.00 C ATOM 156 C PRO A 12 -1.121 -7.082 -8.889 1.00 0.00 C ATOM 157 O PRO A 12 -0.788 -7.351 -10.026 1.00 0.00 O ATOM 158 CB PRO A 12 -3.564 -6.625 -8.478 1.00 0.00 C ATOM 159 CG PRO A 12 -4.235 -6.429 -9.860 1.00 0.00 C ATOM 160 CD PRO A 12 -3.507 -5.246 -10.525 1.00 0.00 C ATOM 0 HA PRO A 12 -1.839 -5.526 -7.669 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.501 -7.683 -8.222 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.143 -6.141 -7.692 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.148 -7.330 -10.467 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.299 -6.220 -9.750 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.250 -5.468 -11.561 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.129 -4.351 -10.536 1.00 0.00 H new ATOM 168 N LYS A 13 -0.603 -7.694 -7.859 1.00 0.00 N ATOM 169 CA LYS A 13 0.424 -8.756 -8.044 1.00 0.00 C ATOM 170 C LYS A 13 -0.191 -10.109 -7.673 1.00 0.00 C ATOM 171 O LYS A 13 -0.998 -10.190 -6.767 1.00 0.00 O ATOM 172 CB LYS A 13 1.609 -8.468 -7.120 1.00 0.00 C ATOM 173 CG LYS A 13 2.890 -8.326 -7.946 1.00 0.00 C ATOM 174 CD LYS A 13 4.104 -8.422 -7.019 1.00 0.00 C ATOM 175 CE LYS A 13 5.378 -8.110 -7.806 1.00 0.00 C ATOM 176 NZ LYS A 13 6.457 -7.706 -6.863 1.00 0.00 N ATOM 0 H LYS A 13 -0.851 -7.501 -6.889 1.00 0.00 H new ATOM 0 HA LYS A 13 0.762 -8.775 -9.080 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.427 -7.554 -6.555 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.721 -9.274 -6.395 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.935 -9.107 -8.705 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.894 -7.371 -8.471 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.997 -7.723 -6.190 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.167 -9.421 -6.588 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.689 -8.985 -8.378 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.189 -7.311 -8.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.324 -7.494 -7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.159 -6.860 -6.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.643 -8.482 -6.196 1.00 0.00 H new ATOM 190 N PRO A 14 0.205 -11.136 -8.385 1.00 0.00 N ATOM 191 CA PRO A 14 -0.299 -12.505 -8.152 1.00 0.00 C ATOM 192 C PRO A 14 0.390 -13.146 -6.945 1.00 0.00 C ATOM 193 O PRO A 14 0.315 -14.340 -6.735 1.00 0.00 O ATOM 194 CB PRO A 14 0.062 -13.240 -9.444 1.00 0.00 C ATOM 195 CG PRO A 14 1.227 -12.447 -10.083 1.00 0.00 C ATOM 196 CD PRO A 14 1.176 -11.028 -9.496 1.00 0.00 C ATOM 0 HA PRO A 14 -1.366 -12.533 -7.930 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.359 -14.268 -9.237 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.794 -13.285 -10.118 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.183 -12.922 -9.863 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.126 -12.420 -11.168 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.155 -10.707 -9.141 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.853 -10.300 -10.240 1.00 0.00 H new ATOM 204 N ALA A 15 1.059 -12.361 -6.154 1.00 0.00 N ATOM 205 CA ALA A 15 1.755 -12.915 -4.958 1.00 0.00 C ATOM 206 C ALA A 15 2.295 -11.764 -4.107 1.00 0.00 C ATOM 207 O ALA A 15 3.246 -11.103 -4.475 1.00 0.00 O ATOM 208 CB ALA A 15 2.915 -13.805 -5.410 1.00 0.00 C ATOM 0 H ALA A 15 1.156 -11.354 -6.282 1.00 0.00 H new ATOM 0 HA ALA A 15 1.054 -13.506 -4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.425 -14.210 -4.536 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.530 -14.624 -6.018 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.618 -13.216 -5.999 1.00 0.00 H new ATOM 214 N CYS A 16 1.696 -11.516 -2.975 1.00 0.00 N ATOM 215 CA CYS A 16 2.176 -10.404 -2.109 1.00 0.00 C ATOM 216 C CYS A 16 3.335 -10.890 -1.240 1.00 0.00 C ATOM 217 O CYS A 16 3.328 -11.997 -0.738 1.00 0.00 O ATOM 218 CB CYS A 16 1.035 -9.923 -1.210 1.00 0.00 C ATOM 219 SG CYS A 16 -0.175 -9.028 -2.211 1.00 0.00 S ATOM 0 H CYS A 16 0.896 -12.035 -2.613 1.00 0.00 H new ATOM 0 HA CYS A 16 2.515 -9.581 -2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.561 -10.772 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.424 -9.276 -0.424 1.00 0.00 H new ATOM 224 N THR A 17 4.328 -10.065 -1.049 1.00 0.00 N ATOM 225 CA THR A 17 5.482 -10.476 -0.203 1.00 0.00 C ATOM 226 C THR A 17 4.957 -10.897 1.171 1.00 0.00 C ATOM 227 O THR A 17 3.771 -11.084 1.357 1.00 0.00 O ATOM 228 CB THR A 17 6.444 -9.295 -0.046 1.00 0.00 C ATOM 229 OG1 THR A 17 5.708 -8.081 -0.080 1.00 0.00 O ATOM 230 CG2 THR A 17 7.462 -9.309 -1.187 1.00 0.00 C ATOM 0 H THR A 17 4.389 -9.126 -1.442 1.00 0.00 H new ATOM 0 HA THR A 17 6.010 -11.308 -0.669 1.00 0.00 H new ATOM 0 HB THR A 17 6.969 -9.376 0.906 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.321 -7.324 0.022 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.146 -8.468 -1.074 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.026 -10.242 -1.160 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.941 -9.227 -2.141 1.00 0.00 H new ATOM 238 N LEU A 18 5.820 -11.047 2.137 1.00 0.00 N ATOM 239 CA LEU A 18 5.342 -11.453 3.488 1.00 0.00 C ATOM 240 C LEU A 18 5.622 -10.333 4.490 1.00 0.00 C ATOM 241 O LEU A 18 4.998 -10.252 5.529 1.00 0.00 O ATOM 242 CB LEU A 18 6.067 -12.725 3.933 1.00 0.00 C ATOM 243 CG LEU A 18 5.577 -13.914 3.108 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.738 -14.881 2.871 1.00 0.00 C ATOM 245 CD2 LEU A 18 4.462 -14.637 3.869 1.00 0.00 C ATOM 0 H LEU A 18 6.827 -10.908 2.051 1.00 0.00 H new ATOM 0 HA LEU A 18 4.270 -11.644 3.445 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.143 -12.604 3.810 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.886 -12.906 4.992 1.00 0.00 H new ATOM 0 HG LEU A 18 5.195 -13.560 2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.390 -15.730 2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.535 -14.368 2.332 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.118 -15.235 3.829 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.111 -15.486 3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.845 -14.992 4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.634 -13.949 4.042 1.00 0.00 H new ATOM 257 N GLU A 19 6.555 -9.469 4.189 1.00 0.00 N ATOM 258 CA GLU A 19 6.871 -8.355 5.127 1.00 0.00 C ATOM 259 C GLU A 19 5.567 -7.776 5.675 1.00 0.00 C ATOM 260 O GLU A 19 4.567 -7.732 4.990 1.00 0.00 O ATOM 261 CB GLU A 19 7.641 -7.262 4.382 1.00 0.00 C ATOM 262 CG GLU A 19 8.964 -7.828 3.862 1.00 0.00 C ATOM 263 CD GLU A 19 8.981 -7.764 2.333 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.878 -6.670 1.804 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.098 -8.811 1.717 1.00 0.00 O ATOM 0 H GLU A 19 7.111 -9.487 3.334 1.00 0.00 H new ATOM 0 HA GLU A 19 7.481 -8.730 5.949 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.044 -6.885 3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.831 -6.419 5.047 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.800 -7.260 4.270 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.087 -8.859 4.195 1.00 0.00 H new ATOM 272 N TYR A 20 5.561 -7.339 6.904 1.00 0.00 N ATOM 273 CA TYR A 20 4.310 -6.773 7.480 1.00 0.00 C ATOM 274 C TYR A 20 4.429 -5.251 7.578 1.00 0.00 C ATOM 275 O TYR A 20 4.935 -4.718 8.545 1.00 0.00 O ATOM 276 CB TYR A 20 4.072 -7.357 8.874 1.00 0.00 C ATOM 277 CG TYR A 20 2.811 -6.765 9.458 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.633 -6.741 8.701 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.819 -6.242 10.756 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.463 -6.194 9.243 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.649 -5.694 11.298 1.00 0.00 C ATOM 282 CZ TYR A 20 0.471 -5.670 10.541 1.00 0.00 C ATOM 283 OH TYR A 20 -0.682 -5.132 11.074 1.00 0.00 O ATOM 0 H TYR A 20 6.365 -7.349 7.532 1.00 0.00 H new ATOM 0 HA TYR A 20 3.471 -7.029 6.833 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.984 -8.442 8.816 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.922 -7.140 9.521 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.627 -7.144 7.699 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.727 -6.261 11.340 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.446 -6.177 8.659 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.656 -5.290 12.300 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.504 -4.814 11.984 1.00 0.00 H new ATOM 293 N ARG A 21 3.960 -4.550 6.584 1.00 0.00 N ATOM 294 CA ARG A 21 4.036 -3.062 6.616 1.00 0.00 C ATOM 295 C ARG A 21 2.621 -2.492 6.476 1.00 0.00 C ATOM 296 O ARG A 21 2.122 -2.338 5.382 1.00 0.00 O ATOM 297 CB ARG A 21 4.905 -2.570 5.456 1.00 0.00 C ATOM 298 CG ARG A 21 6.021 -3.584 5.189 1.00 0.00 C ATOM 299 CD ARG A 21 7.122 -2.925 4.356 1.00 0.00 C ATOM 300 NE ARG A 21 8.064 -2.207 5.260 1.00 0.00 N ATOM 301 CZ ARG A 21 9.163 -1.691 4.781 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.974 -2.425 4.072 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.452 -0.440 5.016 1.00 0.00 N ATOM 0 H ARG A 21 3.526 -4.944 5.749 1.00 0.00 H new ATOM 0 HA ARG A 21 4.476 -2.732 7.557 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.296 -2.439 4.561 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.333 -1.597 5.695 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.431 -3.946 6.132 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.621 -4.450 4.662 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.658 -3.679 3.779 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.685 -2.228 3.641 1.00 0.00 H new ATOM 0 HE ARG A 21 7.850 -2.119 6.253 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.750 -3.404 3.891 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.833 -2.021 3.698 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.819 0.134 5.574 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.311 -0.036 4.642 1.00 0.00 H new ATOM 317 N PRO A 22 2.013 -2.195 7.591 1.00 0.00 N ATOM 318 CA PRO A 22 0.647 -1.653 7.614 1.00 0.00 C ATOM 319 C PRO A 22 0.635 -0.229 7.070 1.00 0.00 C ATOM 320 O PRO A 22 1.003 0.708 7.745 1.00 0.00 O ATOM 321 CB PRO A 22 0.256 -1.708 9.096 1.00 0.00 C ATOM 322 CG PRO A 22 1.581 -1.768 9.888 1.00 0.00 C ATOM 323 CD PRO A 22 2.633 -2.344 8.923 1.00 0.00 C ATOM 0 HA PRO A 22 -0.053 -2.209 6.990 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.327 -0.831 9.378 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.362 -2.582 9.304 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.872 -0.777 10.235 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.478 -2.397 10.772 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.575 -1.800 8.988 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.852 -3.388 9.147 1.00 0.00 H new ATOM 331 N LEU A 23 0.220 -0.061 5.843 1.00 0.00 N ATOM 332 CA LEU A 23 0.190 1.297 5.250 1.00 0.00 C ATOM 333 C LEU A 23 -1.237 1.827 5.336 1.00 0.00 C ATOM 334 O LEU A 23 -2.171 1.177 4.905 1.00 0.00 O ATOM 335 CB LEU A 23 0.629 1.201 3.789 1.00 0.00 C ATOM 336 CG LEU A 23 1.878 0.320 3.697 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.861 -0.454 2.384 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.132 1.192 3.748 1.00 0.00 C ATOM 0 H LEU A 23 -0.099 -0.810 5.229 1.00 0.00 H new ATOM 0 HA LEU A 23 0.861 1.971 5.783 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.173 0.780 3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.840 2.195 3.394 1.00 0.00 H new ATOM 0 HG LEU A 23 1.885 -0.377 4.535 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.750 -1.081 2.320 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.971 -1.082 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.849 0.246 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.018 0.560 3.682 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.123 1.892 2.912 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.151 1.747 4.686 1.00 0.00 H new ATOM 350 N CYS A 24 -1.432 2.983 5.911 1.00 0.00 N ATOM 351 CA CYS A 24 -2.820 3.498 6.029 1.00 0.00 C ATOM 352 C CYS A 24 -3.179 4.356 4.819 1.00 0.00 C ATOM 353 O CYS A 24 -2.546 5.351 4.532 1.00 0.00 O ATOM 354 CB CYS A 24 -2.964 4.297 7.327 1.00 0.00 C ATOM 355 SG CYS A 24 -3.013 3.140 8.688 1.00 0.00 S ATOM 0 H CYS A 24 -0.702 3.582 6.297 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.511 2.656 6.057 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.128 4.987 7.444 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.873 4.898 7.305 1.00 0.00 H new ATOM 360 N GLY A 25 -4.209 3.967 4.116 1.00 0.00 N ATOM 361 CA GLY A 25 -4.656 4.737 2.921 1.00 0.00 C ATOM 362 C GLY A 25 -4.749 6.222 3.287 1.00 0.00 C ATOM 363 O GLY A 25 -4.501 6.601 4.414 1.00 0.00 O ATOM 0 H GLY A 25 -4.766 3.138 4.322 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.955 4.596 2.099 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.625 4.372 2.580 1.00 0.00 H new ATOM 367 N SER A 26 -5.120 7.073 2.366 1.00 0.00 N ATOM 368 CA SER A 26 -5.233 8.517 2.724 1.00 0.00 C ATOM 369 C SER A 26 -6.616 8.777 3.326 1.00 0.00 C ATOM 370 O SER A 26 -6.926 9.877 3.740 1.00 0.00 O ATOM 371 CB SER A 26 -5.043 9.378 1.478 1.00 0.00 C ATOM 372 OG SER A 26 -5.416 10.718 1.770 1.00 0.00 O ATOM 0 H SER A 26 -5.346 6.837 1.400 1.00 0.00 H new ATOM 0 HA SER A 26 -4.462 8.773 3.451 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.004 9.341 1.152 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.648 8.990 0.659 1.00 0.00 H new ATOM 0 HG SER A 26 -5.802 10.761 2.670 1.00 0.00 H new ATOM 378 N ASP A 27 -7.448 7.770 3.386 1.00 0.00 N ATOM 379 CA ASP A 27 -8.804 7.961 3.968 1.00 0.00 C ATOM 380 C ASP A 27 -8.846 7.342 5.368 1.00 0.00 C ATOM 381 O ASP A 27 -9.560 7.818 6.225 1.00 0.00 O ATOM 382 CB ASP A 27 -9.847 7.291 3.071 1.00 0.00 C ATOM 383 CG ASP A 27 -9.667 5.774 3.120 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.851 5.270 2.365 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.347 5.142 3.910 1.00 0.00 O ATOM 0 H ASP A 27 -7.245 6.826 3.057 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.026 9.026 4.037 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.851 7.559 3.401 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.742 7.647 2.046 1.00 0.00 H new ATOM 390 N ASN A 28 -8.065 6.298 5.589 1.00 0.00 N ATOM 391 CA ASN A 28 -7.997 5.609 6.931 1.00 0.00 C ATOM 392 C ASN A 28 -8.145 4.090 6.759 1.00 0.00 C ATOM 393 O ASN A 28 -8.752 3.421 7.571 1.00 0.00 O ATOM 394 CB ASN A 28 -9.090 6.116 7.883 1.00 0.00 C ATOM 395 CG ASN A 28 -9.024 5.350 9.206 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.041 4.697 9.495 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.036 5.404 10.029 1.00 0.00 N ATOM 0 H ASN A 28 -7.459 5.887 4.879 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.024 5.840 7.365 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.961 7.183 8.064 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.071 5.987 7.426 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.001 4.898 10.914 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.862 5.952 9.787 1.00 0.00 H new ATOM 404 N LYS A 29 -7.577 3.531 5.725 1.00 0.00 N ATOM 405 CA LYS A 29 -7.673 2.051 5.538 1.00 0.00 C ATOM 406 C LYS A 29 -6.366 1.424 6.023 1.00 0.00 C ATOM 407 O LYS A 29 -5.428 2.121 6.340 1.00 0.00 O ATOM 408 CB LYS A 29 -7.880 1.711 4.056 1.00 0.00 C ATOM 409 CG LYS A 29 -8.470 2.916 3.320 1.00 0.00 C ATOM 410 CD LYS A 29 -9.288 2.433 2.122 1.00 0.00 C ATOM 411 CE LYS A 29 -10.695 2.051 2.585 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.164 0.861 1.822 1.00 0.00 N ATOM 0 H LYS A 29 -7.054 4.029 5.005 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.521 1.664 6.104 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.930 1.427 3.603 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.547 0.854 3.961 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.101 3.494 3.995 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.671 3.578 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.343 3.216 1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.801 1.575 1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.691 1.833 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.379 2.886 2.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.121 0.602 2.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.183 1.085 0.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.517 0.064 1.989 1.00 0.00 H new ATOM 426 N THR A 30 -6.285 0.123 6.084 1.00 0.00 N ATOM 427 CA THR A 30 -5.016 -0.508 6.551 1.00 0.00 C ATOM 428 C THR A 30 -4.695 -1.731 5.697 1.00 0.00 C ATOM 429 O THR A 30 -5.485 -2.646 5.577 1.00 0.00 O ATOM 430 CB THR A 30 -5.141 -0.945 8.011 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.329 0.198 8.834 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.859 -1.677 8.424 1.00 0.00 C ATOM 0 H THR A 30 -7.032 -0.525 5.834 1.00 0.00 H new ATOM 0 HA THR A 30 -4.217 0.228 6.460 1.00 0.00 H new ATOM 0 HB THR A 30 -5.996 -1.611 8.127 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.860 0.964 8.442 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.939 -1.992 9.464 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.719 -2.552 7.789 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.006 -1.008 8.313 1.00 0.00 H new ATOM 440 N TYR A 31 -3.532 -1.757 5.116 1.00 0.00 N ATOM 441 CA TYR A 31 -3.141 -2.923 4.281 1.00 0.00 C ATOM 442 C TYR A 31 -1.934 -3.600 4.931 1.00 0.00 C ATOM 443 O TYR A 31 -0.969 -2.959 5.296 1.00 0.00 O ATOM 444 CB TYR A 31 -2.823 -2.434 2.872 1.00 0.00 C ATOM 445 CG TYR A 31 -4.130 -2.102 2.181 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.817 -0.927 2.513 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.659 -2.970 1.218 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.027 -0.619 1.881 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.870 -2.661 0.586 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.554 -1.485 0.917 1.00 0.00 C ATOM 451 OH TYR A 31 -7.747 -1.182 0.293 1.00 0.00 O ATOM 0 H TYR A 31 -2.832 -1.018 5.183 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.949 -3.651 4.212 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.179 -1.555 2.911 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.283 -3.201 2.316 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.412 -0.258 3.258 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.133 -3.878 0.963 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.554 0.288 2.138 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.277 -3.331 -0.157 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.090 -1.980 -0.161 1.00 0.00 H new ATOM 461 N GLY A 32 -2.010 -4.888 5.124 1.00 0.00 N ATOM 462 CA GLY A 32 -0.900 -5.610 5.806 1.00 0.00 C ATOM 463 C GLY A 32 0.462 -5.097 5.344 1.00 0.00 C ATOM 464 O GLY A 32 1.256 -4.642 6.142 1.00 0.00 O ATOM 0 H GLY A 32 -2.795 -5.473 4.838 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.991 -5.485 6.885 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.978 -6.678 5.601 1.00 0.00 H new ATOM 468 N ASN A 33 0.755 -5.162 4.075 1.00 0.00 N ATOM 469 CA ASN A 33 2.087 -4.666 3.622 1.00 0.00 C ATOM 470 C ASN A 33 1.954 -3.843 2.351 1.00 0.00 C ATOM 471 O ASN A 33 0.887 -3.407 1.979 1.00 0.00 O ATOM 472 CB ASN A 33 3.049 -5.833 3.382 1.00 0.00 C ATOM 473 CG ASN A 33 2.522 -6.757 2.286 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.457 -6.540 1.744 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.241 -7.789 1.935 1.00 0.00 N ATOM 0 H ASN A 33 0.145 -5.529 3.344 1.00 0.00 H new ATOM 0 HA ASN A 33 2.490 -4.032 4.412 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.029 -5.449 3.099 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.181 -6.396 4.306 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.909 -8.417 1.203 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.135 -7.967 2.393 1.00 0.00 H new ATOM 482 N LYS A 34 3.054 -3.608 1.709 1.00 0.00 N ATOM 483 CA LYS A 34 3.074 -2.795 0.478 1.00 0.00 C ATOM 484 C LYS A 34 2.300 -3.466 -0.656 1.00 0.00 C ATOM 485 O LYS A 34 1.721 -2.797 -1.479 1.00 0.00 O ATOM 486 CB LYS A 34 4.530 -2.649 0.071 1.00 0.00 C ATOM 487 CG LYS A 34 5.104 -4.038 -0.222 1.00 0.00 C ATOM 488 CD LYS A 34 6.563 -3.912 -0.665 1.00 0.00 C ATOM 489 CE LYS A 34 6.636 -3.964 -2.193 1.00 0.00 C ATOM 490 NZ LYS A 34 7.752 -3.099 -2.668 1.00 0.00 N ATOM 0 H LYS A 34 3.968 -3.958 1.998 1.00 0.00 H new ATOM 0 HA LYS A 34 2.601 -1.831 0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.613 -2.013 -0.810 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.097 -2.167 0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.037 -4.664 0.668 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.519 -4.527 -1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.986 -2.975 -0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.157 -4.718 -0.234 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.791 -4.990 -2.525 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.693 -3.628 -2.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.801 -3.135 -3.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.586 -2.119 -2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.649 -3.439 -2.267 1.00 0.00 H new ATOM 504 N CYS A 35 2.299 -4.767 -0.736 1.00 0.00 N ATOM 505 CA CYS A 35 1.566 -5.421 -1.852 1.00 0.00 C ATOM 506 C CYS A 35 0.060 -5.293 -1.630 1.00 0.00 C ATOM 507 O CYS A 35 -0.693 -5.084 -2.559 1.00 0.00 O ATOM 508 CB CYS A 35 1.946 -6.897 -1.938 1.00 0.00 C ATOM 509 SG CYS A 35 0.945 -7.689 -3.222 1.00 0.00 S ATOM 0 H CYS A 35 2.768 -5.398 -0.086 1.00 0.00 H new ATOM 0 HA CYS A 35 1.837 -4.928 -2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.006 -7.000 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.781 -7.385 -0.977 1.00 0.00 H new ATOM 514 N ASN A 36 -0.391 -5.410 -0.415 1.00 0.00 N ATOM 515 CA ASN A 36 -1.851 -5.282 -0.158 1.00 0.00 C ATOM 516 C ASN A 36 -2.254 -3.817 -0.344 1.00 0.00 C ATOM 517 O ASN A 36 -3.238 -3.506 -0.984 1.00 0.00 O ATOM 518 CB ASN A 36 -2.162 -5.726 1.274 1.00 0.00 C ATOM 519 CG ASN A 36 -2.305 -7.249 1.318 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.393 -7.773 1.182 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.245 -7.986 1.503 1.00 0.00 N ATOM 0 H ASN A 36 0.184 -5.588 0.408 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.408 -5.911 -0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.366 -5.406 1.946 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.081 -5.254 1.621 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.329 -9.002 1.533 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.332 -7.546 1.617 1.00 0.00 H new ATOM 528 N PHE A 37 -1.489 -2.921 0.211 1.00 0.00 N ATOM 529 CA PHE A 37 -1.793 -1.468 0.079 1.00 0.00 C ATOM 530 C PHE A 37 -1.621 -1.046 -1.351 1.00 0.00 C ATOM 531 O PHE A 37 -2.252 -0.131 -1.848 1.00 0.00 O ATOM 532 CB PHE A 37 -0.797 -0.680 0.914 1.00 0.00 C ATOM 533 CG PHE A 37 -1.277 0.731 1.019 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.377 1.084 1.794 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.608 1.683 0.266 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.811 2.414 1.815 1.00 0.00 C ATOM 537 CE2 PHE A 37 -1.022 3.006 0.278 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.129 3.381 1.053 1.00 0.00 C ATOM 0 H PHE A 37 -0.655 -3.135 0.758 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.815 -1.284 0.409 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.701 -1.122 1.906 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.191 -0.711 0.454 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.893 0.335 2.376 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.242 1.392 -0.334 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.665 2.697 2.413 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.494 3.745 -0.307 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.458 4.410 1.065 1.00 0.00 H new ATOM 548 N CYS A 38 -0.744 -1.703 -1.997 1.00 0.00 N ATOM 549 CA CYS A 38 -0.461 -1.347 -3.409 1.00 0.00 C ATOM 550 C CYS A 38 -1.606 -1.815 -4.291 1.00 0.00 C ATOM 551 O CYS A 38 -2.000 -1.129 -5.203 1.00 0.00 O ATOM 552 CB CYS A 38 0.841 -1.989 -3.873 1.00 0.00 C ATOM 553 SG CYS A 38 2.222 -0.904 -3.449 1.00 0.00 S ATOM 0 H CYS A 38 -0.198 -2.479 -1.622 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.360 -0.264 -3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.969 -2.963 -3.400 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.813 -2.159 -4.949 1.00 0.00 H new ATOM 558 N ASN A 39 -2.155 -2.963 -4.025 1.00 0.00 N ATOM 559 CA ASN A 39 -3.291 -3.430 -4.859 1.00 0.00 C ATOM 560 C ASN A 39 -4.394 -2.384 -4.751 1.00 0.00 C ATOM 561 O ASN A 39 -4.844 -1.831 -5.732 1.00 0.00 O ATOM 562 CB ASN A 39 -3.804 -4.776 -4.334 1.00 0.00 C ATOM 563 CG ASN A 39 -2.842 -5.891 -4.748 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.021 -5.704 -5.621 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.909 -7.051 -4.155 1.00 0.00 N ATOM 0 H ASN A 39 -1.870 -3.592 -3.275 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.979 -3.561 -5.895 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.893 -4.744 -3.248 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.800 -4.976 -4.730 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.271 -7.800 -4.426 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.599 -7.209 -3.421 1.00 0.00 H new ATOM 572 N ALA A 40 -4.813 -2.096 -3.551 1.00 0.00 N ATOM 573 CA ALA A 40 -5.872 -1.072 -3.347 1.00 0.00 C ATOM 574 C ALA A 40 -5.457 0.234 -4.031 1.00 0.00 C ATOM 575 O ALA A 40 -6.284 1.041 -4.406 1.00 0.00 O ATOM 576 CB ALA A 40 -6.044 -0.826 -1.847 1.00 0.00 C ATOM 0 H ALA A 40 -4.464 -2.530 -2.697 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.811 -1.423 -3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.819 -0.076 -1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.332 -1.756 -1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.103 -0.471 -1.426 1.00 0.00 H new ATOM 582 N VAL A 41 -4.177 0.456 -4.183 1.00 0.00 N ATOM 583 CA VAL A 41 -3.706 1.715 -4.833 1.00 0.00 C ATOM 584 C VAL A 41 -3.865 1.617 -6.356 1.00 0.00 C ATOM 585 O VAL A 41 -4.186 2.584 -7.017 1.00 0.00 O ATOM 586 CB VAL A 41 -2.225 1.931 -4.506 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.656 3.031 -5.407 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.076 2.339 -3.038 1.00 0.00 C ATOM 0 H VAL A 41 -3.438 -0.180 -3.885 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.301 2.548 -4.459 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.678 1.004 -4.679 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.602 3.184 -5.173 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.757 2.735 -6.451 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.203 3.959 -5.239 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.022 2.492 -2.808 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.624 3.264 -2.860 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.476 1.552 -2.399 1.00 0.00 H new ATOM 598 N VAL A 42 -3.614 0.467 -6.919 1.00 0.00 N ATOM 599 CA VAL A 42 -3.716 0.316 -8.389 1.00 0.00 C ATOM 600 C VAL A 42 -5.158 -0.006 -8.797 1.00 0.00 C ATOM 601 O VAL A 42 -5.505 0.046 -9.960 1.00 0.00 O ATOM 602 CB VAL A 42 -2.776 -0.808 -8.827 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.984 -2.042 -7.947 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.065 -1.160 -10.278 1.00 0.00 C ATOM 0 H VAL A 42 -3.341 -0.377 -6.416 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.431 1.249 -8.876 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.743 -0.475 -8.725 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.309 -2.836 -8.268 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.776 -1.787 -6.908 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.015 -2.384 -8.037 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.398 -1.961 -10.598 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.100 -1.489 -10.373 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.904 -0.282 -10.904 1.00 0.00 H new ATOM 614 N GLU A 43 -6.008 -0.316 -7.856 1.00 0.00 N ATOM 615 CA GLU A 43 -7.416 -0.609 -8.192 1.00 0.00 C ATOM 616 C GLU A 43 -8.211 0.691 -8.101 1.00 0.00 C ATOM 617 O GLU A 43 -9.329 0.788 -8.568 1.00 0.00 O ATOM 618 CB GLU A 43 -7.973 -1.612 -7.185 1.00 0.00 C ATOM 619 CG GLU A 43 -7.563 -1.228 -5.787 1.00 0.00 C ATOM 620 CD GLU A 43 -8.804 -1.202 -4.891 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.157 -2.248 -4.372 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.379 -0.137 -4.740 1.00 0.00 O ATOM 0 H GLU A 43 -5.779 -0.377 -6.864 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.488 -1.026 -9.197 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.060 -1.645 -7.257 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.608 -2.612 -7.417 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.834 -1.940 -5.400 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.082 -0.250 -5.791 1.00 0.00 H new ATOM 629 N SER A 44 -7.638 1.690 -7.482 1.00 0.00 N ATOM 630 CA SER A 44 -8.349 2.988 -7.330 1.00 0.00 C ATOM 631 C SER A 44 -7.670 4.051 -8.196 1.00 0.00 C ATOM 632 O SER A 44 -7.928 5.231 -8.061 1.00 0.00 O ATOM 633 CB SER A 44 -8.289 3.412 -5.859 1.00 0.00 C ATOM 634 OG SER A 44 -7.185 4.286 -5.668 1.00 0.00 O ATOM 0 H SER A 44 -6.704 1.660 -7.074 1.00 0.00 H new ATOM 0 HA SER A 44 -9.387 2.881 -7.645 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.216 3.910 -5.574 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.189 2.535 -5.219 1.00 0.00 H new ATOM 0 HG SER A 44 -6.435 3.786 -5.283 1.00 0.00 H new ATOM 640 N ASN A 45 -6.799 3.644 -9.079 1.00 0.00 N ATOM 641 CA ASN A 45 -6.093 4.629 -9.948 1.00 0.00 C ATOM 642 C ASN A 45 -5.184 5.501 -9.081 1.00 0.00 C ATOM 643 O ASN A 45 -4.692 6.526 -9.510 1.00 0.00 O ATOM 644 CB ASN A 45 -7.108 5.514 -10.680 1.00 0.00 C ATOM 645 CG ASN A 45 -7.397 4.922 -12.060 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.535 5.645 -13.028 1.00 0.00 O ATOM 647 ND2 ASN A 45 -7.496 3.628 -12.194 1.00 0.00 N ATOM 0 H ASN A 45 -6.545 2.669 -9.237 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.498 4.093 -10.687 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.029 5.584 -10.102 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.718 6.527 -10.781 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.689 3.223 -13.110 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.380 3.021 -11.383 1.00 0.00 H new ATOM 654 N GLY A 46 -4.954 5.096 -7.862 1.00 0.00 N ATOM 655 CA GLY A 46 -4.073 5.889 -6.959 1.00 0.00 C ATOM 656 C GLY A 46 -4.898 6.941 -6.219 1.00 0.00 C ATOM 657 O GLY A 46 -4.365 7.863 -5.632 1.00 0.00 O ATOM 0 H GLY A 46 -5.340 4.246 -7.451 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.583 5.229 -6.243 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.286 6.373 -7.537 1.00 0.00 H new ATOM 661 N THR A 47 -6.192 6.795 -6.216 1.00 0.00 N ATOM 662 CA THR A 47 -7.049 7.768 -5.484 1.00 0.00 C ATOM 663 C THR A 47 -7.016 7.406 -3.997 1.00 0.00 C ATOM 664 O THR A 47 -7.459 8.155 -3.148 1.00 0.00 O ATOM 665 CB THR A 47 -8.485 7.680 -6.006 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.054 6.441 -5.609 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.480 7.778 -7.532 1.00 0.00 C ATOM 0 H THR A 47 -6.694 6.044 -6.689 1.00 0.00 H new ATOM 0 HA THR A 47 -6.683 8.784 -5.633 1.00 0.00 H new ATOM 0 HB THR A 47 -9.075 8.499 -5.594 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.343 5.776 -5.495 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.503 7.715 -7.904 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.042 8.729 -7.834 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.892 6.959 -7.947 1.00 0.00 H new ATOM 675 N LEU A 48 -6.480 6.257 -3.689 1.00 0.00 N ATOM 676 CA LEU A 48 -6.384 5.805 -2.277 1.00 0.00 C ATOM 677 C LEU A 48 -5.184 6.497 -1.629 1.00 0.00 C ATOM 678 O LEU A 48 -5.322 7.404 -0.833 1.00 0.00 O ATOM 679 CB LEU A 48 -6.203 4.277 -2.300 1.00 0.00 C ATOM 680 CG LEU A 48 -5.438 3.777 -1.073 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.099 4.296 0.197 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.467 2.248 -1.067 1.00 0.00 C ATOM 0 H LEU A 48 -6.098 5.602 -4.371 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.275 6.056 -1.701 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.180 3.796 -2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.668 3.988 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.409 4.136 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.549 3.936 1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.094 5.386 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.127 3.938 0.244 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.925 1.877 -0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.500 1.904 -1.024 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.996 1.872 -1.975 1.00 0.00 H new ATOM 694 N THR A 49 -4.015 6.074 -1.983 1.00 0.00 N ATOM 695 CA THR A 49 -2.781 6.680 -1.428 1.00 0.00 C ATOM 696 C THR A 49 -2.786 6.494 0.078 1.00 0.00 C ATOM 697 O THR A 49 -3.733 5.994 0.632 1.00 0.00 O ATOM 698 CB THR A 49 -2.740 8.168 -1.772 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.409 8.907 -0.761 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.424 8.407 -3.119 1.00 0.00 C ATOM 0 H THR A 49 -3.856 5.317 -2.648 1.00 0.00 H new ATOM 0 HA THR A 49 -1.901 6.199 -1.855 1.00 0.00 H new ATOM 0 HB THR A 49 -1.702 8.494 -1.834 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.373 8.904 -0.937 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.392 9.470 -3.360 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.906 7.843 -3.895 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.462 8.079 -3.063 1.00 0.00 H new ATOM 708 N LEU A 50 -1.734 6.858 0.744 1.00 0.00 N ATOM 709 CA LEU A 50 -1.694 6.668 2.204 1.00 0.00 C ATOM 710 C LEU A 50 -1.380 7.997 2.886 1.00 0.00 C ATOM 711 O LEU A 50 -0.801 8.894 2.305 1.00 0.00 O ATOM 712 CB LEU A 50 -0.637 5.605 2.487 1.00 0.00 C ATOM 713 CG LEU A 50 0.254 5.999 3.648 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.814 4.729 4.240 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.399 6.884 3.148 1.00 0.00 C ATOM 0 H LEU A 50 -0.900 7.280 0.335 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.654 6.335 2.599 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.125 4.656 2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.028 5.451 1.596 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.312 6.557 4.394 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.462 4.975 5.081 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.004 4.097 4.585 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.389 4.197 3.482 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.036 7.164 3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.988 6.336 2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.990 7.783 2.688 1.00 0.00 H new ATOM 727 N SER A 51 -1.770 8.122 4.119 1.00 0.00 N ATOM 728 CA SER A 51 -1.532 9.343 4.862 1.00 0.00 C ATOM 729 C SER A 51 -0.299 9.142 5.734 1.00 0.00 C ATOM 730 O SER A 51 0.639 9.913 5.708 1.00 0.00 O ATOM 731 CB SER A 51 -2.738 9.575 5.753 1.00 0.00 C ATOM 732 OG SER A 51 -2.679 8.739 6.871 1.00 0.00 O ATOM 0 H SER A 51 -2.258 7.395 4.642 1.00 0.00 H new ATOM 0 HA SER A 51 -1.377 10.191 4.195 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.770 10.617 6.070 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.654 9.384 5.195 1.00 0.00 H new ATOM 0 HG SER A 51 -2.819 9.269 7.683 1.00 0.00 H new ATOM 738 N HIS A 52 -0.314 8.098 6.508 1.00 0.00 N ATOM 739 CA HIS A 52 0.834 7.805 7.406 1.00 0.00 C ATOM 740 C HIS A 52 1.266 6.344 7.234 1.00 0.00 C ATOM 741 O HIS A 52 0.445 5.450 7.100 1.00 0.00 O ATOM 742 CB HIS A 52 0.405 8.038 8.855 1.00 0.00 C ATOM 743 CG HIS A 52 -0.661 7.044 9.222 1.00 0.00 C ATOM 744 ND1 HIS A 52 -1.970 6.906 8.826 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 -0.428 6.007 10.110 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -2.538 5.811 9.459 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -1.568 5.303 10.216 1.00 0.00 N flip ATOM 0 H HIS A 52 -1.081 7.427 6.558 1.00 0.00 H new ATOM 0 HA HIS A 52 1.669 8.459 7.155 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.261 7.933 9.521 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.029 9.054 8.976 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -2.451 7.517 8.166 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.500 5.802 10.623 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.550 5.448 9.359 1.00 0.00 H new ATOM 755 N PHE A 53 2.549 6.093 7.244 1.00 0.00 N ATOM 756 CA PHE A 53 3.036 4.694 7.092 1.00 0.00 C ATOM 757 C PHE A 53 2.922 3.972 8.433 1.00 0.00 C ATOM 758 O PHE A 53 3.555 4.334 9.405 1.00 0.00 O ATOM 759 CB PHE A 53 4.493 4.707 6.636 1.00 0.00 C ATOM 760 CG PHE A 53 4.565 5.195 5.211 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.467 6.564 4.936 1.00 0.00 C ATOM 762 CD2 PHE A 53 4.724 4.279 4.164 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.530 7.018 3.615 1.00 0.00 C ATOM 764 CE2 PHE A 53 4.786 4.733 2.841 1.00 0.00 C ATOM 765 CZ PHE A 53 4.689 6.102 2.566 1.00 0.00 C ATOM 0 H PHE A 53 3.279 6.797 7.351 1.00 0.00 H new ATOM 0 HA PHE A 53 2.432 4.175 6.348 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.083 5.354 7.284 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.919 3.706 6.712 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.343 7.270 5.744 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.799 3.223 4.377 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.456 8.074 3.403 1.00 0.00 H new ATOM 0 HE2 PHE A 53 4.909 4.027 2.033 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.737 6.453 1.546 1.00 0.00 H new ATOM 775 N GLY A 54 2.106 2.961 8.489 1.00 0.00 N ATOM 776 CA GLY A 54 1.920 2.207 9.748 1.00 0.00 C ATOM 777 C GLY A 54 0.430 1.924 9.908 1.00 0.00 C ATOM 778 O GLY A 54 -0.388 2.391 9.139 1.00 0.00 O ATOM 0 H GLY A 54 1.553 2.623 7.702 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.485 1.275 9.722 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.293 2.782 10.596 1.00 0.00 H new ATOM 782 N LYS A 55 0.067 1.178 10.898 1.00 0.00 N ATOM 783 CA LYS A 55 -1.384 0.884 11.100 1.00 0.00 C ATOM 784 C LYS A 55 -2.084 2.147 11.583 1.00 0.00 C ATOM 785 O LYS A 55 -1.522 2.968 12.279 1.00 0.00 O ATOM 786 CB LYS A 55 -1.609 -0.256 12.112 1.00 0.00 C ATOM 787 CG LYS A 55 -0.292 -0.672 12.772 1.00 0.00 C ATOM 788 CD LYS A 55 -0.547 -1.824 13.745 1.00 0.00 C ATOM 789 CE LYS A 55 0.110 -1.509 15.090 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.898 -0.903 16.005 1.00 0.00 N ATOM 0 H LYS A 55 0.699 0.756 11.578 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.799 0.558 10.146 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.317 0.066 12.876 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.053 -1.113 11.606 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.427 -0.977 12.012 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.144 0.175 13.302 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.619 -1.972 13.877 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.144 -2.752 13.340 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.516 -2.420 15.531 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.946 -0.824 14.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.452 -0.689 16.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.265 -0.025 15.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.681 -1.571 16.150 1.00 0.00 H new ATOM 804 N CYS A 56 -3.299 2.314 11.162 1.00 0.00 N ATOM 805 CA CYS A 56 -4.074 3.531 11.507 1.00 0.00 C ATOM 806 C CYS A 56 -4.438 3.516 12.992 1.00 0.00 C ATOM 807 O CYS A 56 -5.267 4.318 13.387 1.00 0.00 O ATOM 808 CB CYS A 56 -5.347 3.564 10.659 1.00 0.00 C ATOM 809 SG CYS A 56 -5.011 2.915 8.990 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.879 2.702 13.709 1.00 0.00 O ATOM 0 H CYS A 56 -3.800 1.643 10.580 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.473 4.418 11.305 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.126 2.971 11.137 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.721 4.586 10.591 1.00 0.00 H new TER 815 CYS A 56