USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 100:sc= -0.364 USER MOD Set 1.2: A 45 CYS SG : rot -74:sc= -0.554 USER MOD Set 1.3: A 47 ASN : amide:sc= -0.0011 K(o=-7.6,f=-5.9) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -7.17! C(o=-7.6!,f=-5.1!) USER MOD Set 1.5: A 61 CYS SG : rot 123:sc= 0.435 USER MOD Set 2.1: A 28 CYS SG : rot 161:sc= 0.406 USER MOD Set 2.2: A 31 CYS SG : rot -60:sc= -0.365 USER MOD Set 2.3: A 50 CYS SG : rot -123:sc= 0.441 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -3.44! C(o=-3!,f=-4.4!) USER MOD Single : A 1 GLY N :NH3+ 151:sc= 0.00168 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 30:sc= 0.761 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0535 K(o=-0.054,f=-0.75) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -158:sc= -0.0498 (180deg=-0.339) USER MOD Single : A 27 HIS : no HD1:sc= -0.273 X(o=-0.27,f=-0.0083) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.04 K(o=-1,f=-0.069) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0.142 USER MOD Single : A 62 ASN : amide:sc= 0.41 K(o=0.41,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -30.067 72.345 10.794 1.00 0.00 N ATOM 2 CA GLY A 1 -30.514 70.979 10.993 1.00 0.00 C ATOM 3 C GLY A 1 -30.563 70.191 9.699 1.00 0.00 C ATOM 4 O GLY A 1 -30.989 70.707 8.666 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.489 72.958 11.520 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.030 72.385 10.867 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.360 72.672 9.852 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.845 70.480 11.694 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.504 70.987 11.448 1.00 0.00 H new ATOM 8 N SER A 2 -30.124 68.938 9.754 1.00 0.00 N ATOM 9 CA SER A 2 -30.114 68.078 8.576 1.00 0.00 C ATOM 10 C SER A 2 -29.743 66.647 8.951 1.00 0.00 C ATOM 11 O SER A 2 -28.909 66.419 9.828 1.00 0.00 O ATOM 12 CB SER A 2 -29.131 68.616 7.535 1.00 0.00 C ATOM 13 OG SER A 2 -29.420 68.100 6.247 1.00 0.00 O ATOM 0 H SER A 2 -29.770 68.495 10.602 1.00 0.00 H new ATOM 0 HA SER A 2 -31.117 68.074 8.150 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.179 69.705 7.513 1.00 0.00 H new ATOM 0 HB3 SER A 2 -28.113 68.347 7.818 1.00 0.00 H new ATOM 0 HG SER A 2 -28.779 68.460 5.599 1.00 0.00 H new ATOM 19 N SER A 3 -30.368 65.685 8.280 1.00 0.00 N ATOM 20 CA SER A 3 -30.107 64.275 8.545 1.00 0.00 C ATOM 21 C SER A 3 -30.844 63.389 7.544 1.00 0.00 C ATOM 22 O SER A 3 -31.671 63.865 6.768 1.00 0.00 O ATOM 23 CB SER A 3 -30.530 63.914 9.970 1.00 0.00 C ATOM 24 OG SER A 3 -31.924 64.096 10.150 1.00 0.00 O ATOM 0 H SER A 3 -31.059 65.856 7.549 1.00 0.00 H new ATOM 0 HA SER A 3 -29.036 64.103 8.438 1.00 0.00 H new ATOM 0 HB2 SER A 3 -30.265 62.878 10.180 1.00 0.00 H new ATOM 0 HB3 SER A 3 -29.984 64.533 10.682 1.00 0.00 H new ATOM 0 HG SER A 3 -32.169 63.857 11.068 1.00 0.00 H new ATOM 30 N GLY A 4 -30.537 62.096 7.569 1.00 0.00 N ATOM 31 CA GLY A 4 -31.177 61.163 6.661 1.00 0.00 C ATOM 32 C GLY A 4 -30.265 60.018 6.267 1.00 0.00 C ATOM 33 O GLY A 4 -29.307 60.209 5.517 1.00 0.00 O ATOM 0 H GLY A 4 -29.856 61.678 8.203 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -32.075 60.763 7.131 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -31.496 61.694 5.764 1.00 0.00 H new ATOM 37 N SER A 5 -30.561 58.826 6.774 1.00 0.00 N ATOM 38 CA SER A 5 -29.757 57.647 6.475 1.00 0.00 C ATOM 39 C SER A 5 -30.551 56.369 6.730 1.00 0.00 C ATOM 40 O SER A 5 -31.295 56.272 7.706 1.00 0.00 O ATOM 41 CB SER A 5 -28.482 57.646 7.320 1.00 0.00 C ATOM 42 OG SER A 5 -27.465 58.421 6.710 1.00 0.00 O ATOM 0 H SER A 5 -31.352 58.651 7.394 1.00 0.00 H new ATOM 0 HA SER A 5 -29.485 57.681 5.420 1.00 0.00 H new ATOM 0 HB2 SER A 5 -28.699 58.042 8.312 1.00 0.00 H new ATOM 0 HB3 SER A 5 -28.132 56.623 7.455 1.00 0.00 H new ATOM 0 HG SER A 5 -27.873 59.144 6.189 1.00 0.00 H new ATOM 48 N SER A 6 -30.387 55.392 5.845 1.00 0.00 N ATOM 49 CA SER A 6 -31.090 54.120 5.970 1.00 0.00 C ATOM 50 C SER A 6 -30.617 53.131 4.909 1.00 0.00 C ATOM 51 O SER A 6 -29.860 53.485 4.007 1.00 0.00 O ATOM 52 CB SER A 6 -32.600 54.335 5.847 1.00 0.00 C ATOM 53 OG SER A 6 -32.930 54.939 4.608 1.00 0.00 O ATOM 0 H SER A 6 -29.773 55.456 5.033 1.00 0.00 H new ATOM 0 HA SER A 6 -30.868 53.704 6.953 1.00 0.00 H new ATOM 0 HB2 SER A 6 -33.115 53.379 5.938 1.00 0.00 H new ATOM 0 HB3 SER A 6 -32.949 54.964 6.666 1.00 0.00 H new ATOM 0 HG SER A 6 -33.900 55.064 4.553 1.00 0.00 H new ATOM 59 N GLY A 7 -31.071 51.886 5.026 1.00 0.00 N ATOM 60 CA GLY A 7 -30.684 50.864 4.072 1.00 0.00 C ATOM 61 C GLY A 7 -30.155 49.613 4.745 1.00 0.00 C ATOM 62 O GLY A 7 -28.965 49.520 5.049 1.00 0.00 O ATOM 0 H GLY A 7 -31.699 51.568 5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -31.543 50.604 3.454 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -29.921 51.264 3.405 1.00 0.00 H new ATOM 66 N ILE A 8 -31.039 48.650 4.980 1.00 0.00 N ATOM 67 CA ILE A 8 -30.653 47.400 5.622 1.00 0.00 C ATOM 68 C ILE A 8 -31.683 46.306 5.359 1.00 0.00 C ATOM 69 O ILE A 8 -32.853 46.439 5.718 1.00 0.00 O ATOM 70 CB ILE A 8 -30.487 47.576 7.143 1.00 0.00 C ATOM 71 CG1 ILE A 8 -29.984 46.277 7.777 1.00 0.00 C ATOM 72 CG2 ILE A 8 -31.803 48.005 7.774 1.00 0.00 C ATOM 73 CD1 ILE A 8 -29.387 46.468 9.154 1.00 0.00 C ATOM 0 H ILE A 8 -32.027 48.711 4.736 1.00 0.00 H new ATOM 0 HA ILE A 8 -29.696 47.107 5.191 1.00 0.00 H new ATOM 0 HB ILE A 8 -29.748 48.357 7.325 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -30.811 45.571 7.843 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -29.235 45.830 7.124 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -31.669 48.125 8.849 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -32.123 48.952 7.340 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -32.562 47.245 7.586 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -29.052 45.506 9.542 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -28.539 47.150 9.091 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -30.140 46.886 9.822 1.00 0.00 H new ATOM 85 N HIS A 9 -31.238 45.222 4.730 1.00 0.00 N ATOM 86 CA HIS A 9 -32.121 44.103 4.420 1.00 0.00 C ATOM 87 C HIS A 9 -31.316 42.881 3.985 1.00 0.00 C ATOM 88 O HIS A 9 -30.668 42.892 2.937 1.00 0.00 O ATOM 89 CB HIS A 9 -33.109 44.494 3.321 1.00 0.00 C ATOM 90 CG HIS A 9 -33.679 43.322 2.582 1.00 0.00 C ATOM 91 ND1 HIS A 9 -33.125 42.823 1.422 1.00 0.00 N ATOM 92 CD2 HIS A 9 -34.758 42.549 2.846 1.00 0.00 C ATOM 93 CE1 HIS A 9 -33.841 41.794 1.003 1.00 0.00 C ATOM 94 NE2 HIS A 9 -34.837 41.608 1.850 1.00 0.00 N ATOM 0 H HIS A 9 -30.273 45.095 4.426 1.00 0.00 H new ATOM 0 HA HIS A 9 -32.676 43.849 5.323 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -33.925 45.065 3.764 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -32.608 45.152 2.611 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -35.431 42.653 3.684 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -33.645 41.206 0.119 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -35.550 40.882 1.776 1.00 0.00 H new ATOM 102 N HIS A 10 -31.361 41.829 4.796 1.00 0.00 N ATOM 103 CA HIS A 10 -30.636 40.600 4.495 1.00 0.00 C ATOM 104 C HIS A 10 -30.997 39.499 5.488 1.00 0.00 C ATOM 105 O HIS A 10 -31.235 39.766 6.667 1.00 0.00 O ATOM 106 CB HIS A 10 -29.128 40.853 4.521 1.00 0.00 C ATOM 107 CG HIS A 10 -28.550 40.880 5.903 1.00 0.00 C ATOM 108 ND1 HIS A 10 -27.754 39.873 6.406 1.00 0.00 N ATOM 109 CD2 HIS A 10 -28.654 41.803 6.888 1.00 0.00 C ATOM 110 CE1 HIS A 10 -27.395 40.173 7.641 1.00 0.00 C ATOM 111 NE2 HIS A 10 -27.928 41.340 7.958 1.00 0.00 N ATOM 0 H HIS A 10 -31.892 41.803 5.667 1.00 0.00 H new ATOM 0 HA HIS A 10 -30.924 40.272 3.496 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -28.627 40.077 3.942 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -28.919 41.803 4.030 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -29.205 42.731 6.841 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -26.772 39.568 8.283 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -27.818 41.819 8.852 1.00 0.00 H new ATOM 119 N LEU A 11 -31.037 38.263 5.004 1.00 0.00 N ATOM 120 CA LEU A 11 -31.370 37.121 5.849 1.00 0.00 C ATOM 121 C LEU A 11 -30.758 35.838 5.297 1.00 0.00 C ATOM 122 O LEU A 11 -30.831 35.551 4.102 1.00 0.00 O ATOM 123 CB LEU A 11 -32.888 36.969 5.960 1.00 0.00 C ATOM 124 CG LEU A 11 -33.625 36.628 4.664 1.00 0.00 C ATOM 125 CD1 LEU A 11 -33.658 35.123 4.449 1.00 0.00 C ATOM 126 CD2 LEU A 11 -35.036 37.196 4.688 1.00 0.00 C ATOM 0 H LEU A 11 -30.843 38.025 4.031 1.00 0.00 H new ATOM 0 HA LEU A 11 -30.956 37.302 6.841 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -33.103 36.190 6.692 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -33.298 37.899 6.354 1.00 0.00 H new ATOM 0 HG LEU A 11 -33.086 37.081 3.832 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -34.186 34.899 3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -32.639 34.742 4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -34.173 34.647 5.284 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -35.546 36.944 3.758 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -35.585 36.772 5.529 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -34.990 38.280 4.794 1.00 0.00 H new ATOM 138 N PRO A 12 -30.141 35.045 6.186 1.00 0.00 N ATOM 139 CA PRO A 12 -29.506 33.778 5.810 1.00 0.00 C ATOM 140 C PRO A 12 -30.526 32.713 5.421 1.00 0.00 C ATOM 141 O PRO A 12 -31.424 32.369 6.189 1.00 0.00 O ATOM 142 CB PRO A 12 -28.760 33.365 7.081 1.00 0.00 C ATOM 143 CG PRO A 12 -29.503 34.029 8.189 1.00 0.00 C ATOM 144 CD PRO A 12 -30.016 35.325 7.626 1.00 0.00 C ATOM 0 HA PRO A 12 -28.862 33.887 4.938 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -28.754 32.282 7.202 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -27.720 33.689 7.052 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -30.324 33.403 8.538 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -28.851 34.206 9.045 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -30.974 35.603 8.066 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -29.326 36.147 7.817 1.00 0.00 H new ATOM 152 N PRO A 13 -30.385 32.177 4.199 1.00 0.00 N ATOM 153 CA PRO A 13 -31.284 31.142 3.680 1.00 0.00 C ATOM 154 C PRO A 13 -31.104 29.807 4.394 1.00 0.00 C ATOM 155 O PRO A 13 -29.985 29.311 4.532 1.00 0.00 O ATOM 156 CB PRO A 13 -30.876 31.022 2.210 1.00 0.00 C ATOM 157 CG PRO A 13 -29.458 31.479 2.172 1.00 0.00 C ATOM 158 CD PRO A 13 -29.337 32.540 3.231 1.00 0.00 C ATOM 0 HA PRO A 13 -32.332 31.403 3.825 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -30.971 29.996 1.855 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -31.508 31.639 1.572 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -28.776 30.652 2.368 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -29.202 31.877 1.190 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -28.348 32.539 3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -29.497 33.537 2.821 1.00 0.00 H new ATOM 166 N VAL A 14 -32.212 29.228 4.846 1.00 0.00 N ATOM 167 CA VAL A 14 -32.176 27.949 5.545 1.00 0.00 C ATOM 168 C VAL A 14 -32.651 26.816 4.642 1.00 0.00 C ATOM 169 O VAL A 14 -33.822 26.438 4.664 1.00 0.00 O ATOM 170 CB VAL A 14 -33.047 27.978 6.815 1.00 0.00 C ATOM 171 CG1 VAL A 14 -33.031 26.623 7.505 1.00 0.00 C ATOM 172 CG2 VAL A 14 -32.575 29.072 7.759 1.00 0.00 C ATOM 0 H VAL A 14 -33.146 29.625 4.740 1.00 0.00 H new ATOM 0 HA VAL A 14 -31.139 27.773 5.829 1.00 0.00 H new ATOM 0 HB VAL A 14 -34.074 28.198 6.525 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -33.652 26.663 8.400 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -33.421 25.865 6.826 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -32.008 26.369 7.784 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -33.202 29.078 8.651 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -31.540 28.885 8.044 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -32.645 30.038 7.260 1.00 0.00 H new ATOM 182 N LYS A 15 -31.733 26.277 3.847 1.00 0.00 N ATOM 183 CA LYS A 15 -32.056 25.185 2.935 1.00 0.00 C ATOM 184 C LYS A 15 -30.795 24.636 2.276 1.00 0.00 C ATOM 185 O LYS A 15 -30.214 25.274 1.398 1.00 0.00 O ATOM 186 CB LYS A 15 -33.039 25.661 1.864 1.00 0.00 C ATOM 187 CG LYS A 15 -33.713 24.528 1.110 1.00 0.00 C ATOM 188 CD LYS A 15 -34.094 24.945 -0.301 1.00 0.00 C ATOM 189 CE LYS A 15 -35.408 25.711 -0.320 1.00 0.00 C ATOM 190 NZ LYS A 15 -36.563 24.839 0.032 1.00 0.00 N ATOM 0 H LYS A 15 -30.759 26.578 3.815 1.00 0.00 H new ATOM 0 HA LYS A 15 -32.519 24.386 3.514 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -33.804 26.279 2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -32.509 26.295 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -33.043 23.669 1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -34.605 24.211 1.650 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -33.304 25.565 -0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -34.178 24.061 -0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -35.354 26.543 0.382 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -35.565 26.139 -1.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -37.440 25.258 -0.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -36.426 23.896 -0.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -36.631 24.753 1.066 1.00 0.00 H new ATOM 204 N ALA A 16 -30.378 23.449 2.703 1.00 0.00 N ATOM 205 CA ALA A 16 -29.188 22.813 2.151 1.00 0.00 C ATOM 206 C ALA A 16 -29.125 21.338 2.535 1.00 0.00 C ATOM 207 O ALA A 16 -29.051 20.980 3.710 1.00 0.00 O ATOM 208 CB ALA A 16 -27.935 23.537 2.624 1.00 0.00 C ATOM 0 H ALA A 16 -30.847 22.908 3.430 1.00 0.00 H new ATOM 0 HA ALA A 16 -29.243 22.877 1.064 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -27.054 23.052 2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -27.969 24.575 2.295 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -27.884 23.503 3.712 1.00 0.00 H new ATOM 214 N PRO A 17 -29.156 20.461 1.521 1.00 0.00 N ATOM 215 CA PRO A 17 -29.104 19.010 1.727 1.00 0.00 C ATOM 216 C PRO A 17 -27.739 18.543 2.219 1.00 0.00 C ATOM 217 O PRO A 17 -26.733 18.692 1.524 1.00 0.00 O ATOM 218 CB PRO A 17 -29.394 18.443 0.335 1.00 0.00 C ATOM 219 CG PRO A 17 -28.968 19.516 -0.607 1.00 0.00 C ATOM 220 CD PRO A 17 -29.244 20.817 0.095 1.00 0.00 C ATOM 0 HA PRO A 17 -29.809 18.681 2.491 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -28.841 17.520 0.160 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -30.452 18.208 0.216 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -27.910 19.422 -0.853 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -29.520 19.454 -1.545 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -28.515 21.581 -0.174 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -30.228 21.211 -0.161 1.00 0.00 H new ATOM 402 N HIS A 27 -5.371 5.299 -6.009 1.00 0.00 N ATOM 403 CA HIS A 27 -4.917 4.947 -7.350 1.00 0.00 C ATOM 404 C HIS A 27 -3.396 4.839 -7.397 1.00 0.00 C ATOM 405 O HIS A 27 -2.688 5.599 -6.736 1.00 0.00 O ATOM 406 CB HIS A 27 -5.398 5.987 -8.362 1.00 0.00 C ATOM 407 CG HIS A 27 -5.066 7.396 -7.978 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.017 8.309 -7.571 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.880 8.047 -7.938 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.430 9.461 -7.299 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.133 9.328 -7.514 1.00 0.00 N ATOM 0 HA HIS A 27 -5.340 3.976 -7.608 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.953 5.770 -9.333 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.478 5.896 -8.479 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.914 7.635 -8.192 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.926 10.358 -6.959 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.433 10.059 -7.386 1.00 0.00 H new ATOM 419 N CYS A 28 -2.900 3.889 -8.183 1.00 0.00 N ATOM 420 CA CYS A 28 -1.464 3.679 -8.316 1.00 0.00 C ATOM 421 C CYS A 28 -0.735 5.007 -8.501 1.00 0.00 C ATOM 422 O CYS A 28 -1.282 5.954 -9.066 1.00 0.00 O ATOM 423 CB CYS A 28 -1.170 2.755 -9.500 1.00 0.00 C ATOM 424 SG CYS A 28 0.591 2.331 -9.693 1.00 0.00 S ATOM 0 H CYS A 28 -3.472 3.252 -8.738 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.104 3.211 -7.400 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.743 1.836 -9.381 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.520 3.232 -10.415 1.00 0.00 H new ATOM 0 HG CYS A 28 0.703 1.265 -10.429 1.00 0.00 H new ATOM 429 N PHE A 29 0.502 5.068 -8.020 1.00 0.00 N ATOM 430 CA PHE A 29 1.307 6.279 -8.131 1.00 0.00 C ATOM 431 C PHE A 29 2.266 6.189 -9.314 1.00 0.00 C ATOM 432 O PHE A 29 2.692 7.206 -9.862 1.00 0.00 O ATOM 433 CB PHE A 29 2.092 6.515 -6.839 1.00 0.00 C ATOM 434 CG PHE A 29 3.043 7.676 -6.919 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.597 8.969 -6.699 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.381 7.473 -7.213 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.470 10.039 -6.773 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.258 8.538 -7.288 1.00 0.00 C ATOM 439 CZ PHE A 29 4.802 9.823 -7.067 1.00 0.00 C ATOM 0 H PHE A 29 0.969 4.293 -7.549 1.00 0.00 H new ATOM 0 HA PHE A 29 0.633 7.119 -8.297 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.390 6.686 -6.023 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.652 5.613 -6.594 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.557 9.143 -6.467 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.743 6.470 -7.386 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.110 11.043 -6.601 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.299 8.366 -7.519 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.486 10.657 -7.124 1.00 0.00 H new ATOM 449 N LEU A 30 2.604 4.964 -9.701 1.00 0.00 N ATOM 450 CA LEU A 30 3.514 4.738 -10.819 1.00 0.00 C ATOM 451 C LEU A 30 2.799 4.936 -12.152 1.00 0.00 C ATOM 452 O LEU A 30 3.177 5.793 -12.950 1.00 0.00 O ATOM 453 CB LEU A 30 4.102 3.328 -10.747 1.00 0.00 C ATOM 454 CG LEU A 30 5.009 2.919 -11.908 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.284 3.748 -11.906 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.335 1.435 -11.833 1.00 0.00 C ATOM 0 H LEU A 30 2.262 4.112 -9.257 1.00 0.00 H new ATOM 0 HA LEU A 30 4.322 5.466 -10.750 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.669 3.239 -9.820 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.279 2.616 -10.686 1.00 0.00 H new ATOM 0 HG LEU A 30 4.479 3.107 -12.842 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.917 3.443 -12.739 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.032 4.803 -12.009 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.818 3.592 -10.968 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.981 1.162 -12.667 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.845 1.222 -10.894 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.412 0.857 -11.884 1.00 0.00 H new ATOM 468 N CYS A 31 1.762 4.138 -12.385 1.00 0.00 N ATOM 469 CA CYS A 31 0.992 4.225 -13.620 1.00 0.00 C ATOM 470 C CYS A 31 -0.139 5.241 -13.485 1.00 0.00 C ATOM 471 O CYS A 31 -0.340 6.082 -14.360 1.00 0.00 O ATOM 472 CB CYS A 31 0.420 2.855 -13.986 1.00 0.00 C ATOM 473 SG CYS A 31 -0.821 2.227 -12.809 1.00 0.00 S ATOM 0 H CYS A 31 1.436 3.424 -11.734 1.00 0.00 H new ATOM 0 HA CYS A 31 1.661 4.556 -14.414 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.032 2.915 -14.976 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.238 2.138 -14.052 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.281 2.106 -11.633 1.00 0.00 H new ATOM 478 N GLY A 32 -0.874 5.157 -12.380 1.00 0.00 N ATOM 479 CA GLY A 32 -1.975 6.074 -12.150 1.00 0.00 C ATOM 480 C GLY A 32 -3.324 5.445 -12.439 1.00 0.00 C ATOM 481 O GLY A 32 -4.252 6.123 -12.880 1.00 0.00 O ATOM 0 H GLY A 32 -0.727 4.470 -11.640 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.950 6.414 -11.115 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.847 6.956 -12.778 1.00 0.00 H new ATOM 485 N LYS A 33 -3.433 4.144 -12.193 1.00 0.00 N ATOM 486 CA LYS A 33 -4.678 3.422 -12.429 1.00 0.00 C ATOM 487 C LYS A 33 -5.477 3.279 -11.138 1.00 0.00 C ATOM 488 O LYS A 33 -4.911 3.232 -10.046 1.00 0.00 O ATOM 489 CB LYS A 33 -4.385 2.039 -13.016 1.00 0.00 C ATOM 490 CG LYS A 33 -5.598 1.126 -13.056 1.00 0.00 C ATOM 491 CD LYS A 33 -5.268 -0.212 -13.695 1.00 0.00 C ATOM 492 CE LYS A 33 -6.521 -1.043 -13.928 1.00 0.00 C ATOM 493 NZ LYS A 33 -6.261 -2.197 -14.832 1.00 0.00 N ATOM 0 H LYS A 33 -2.674 3.567 -11.830 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.272 3.994 -13.141 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.997 2.158 -14.027 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.601 1.562 -12.427 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.967 0.965 -12.043 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.400 1.609 -13.614 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.758 -0.047 -14.644 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.579 -0.762 -13.054 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.898 -1.408 -12.972 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.300 -0.413 -14.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.139 -2.738 -14.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.926 -1.848 -15.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.536 -2.812 -14.410 1.00 0.00 H new ATOM 507 N LYS A 34 -6.798 3.209 -11.270 1.00 0.00 N ATOM 508 CA LYS A 34 -7.676 3.068 -10.115 1.00 0.00 C ATOM 509 C LYS A 34 -7.473 1.717 -9.438 1.00 0.00 C ATOM 510 O LYS A 34 -7.364 0.686 -10.104 1.00 0.00 O ATOM 511 CB LYS A 34 -9.139 3.223 -10.539 1.00 0.00 C ATOM 512 CG LYS A 34 -9.601 2.164 -11.525 1.00 0.00 C ATOM 513 CD LYS A 34 -11.117 2.085 -11.588 1.00 0.00 C ATOM 514 CE LYS A 34 -11.683 3.039 -12.629 1.00 0.00 C ATOM 515 NZ LYS A 34 -13.138 3.282 -12.426 1.00 0.00 N ATOM 0 H LYS A 34 -7.284 3.248 -12.166 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.425 3.853 -9.402 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.772 3.183 -9.652 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.277 4.208 -10.985 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.206 2.390 -12.515 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.197 1.194 -11.235 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.420 1.065 -11.825 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.536 2.322 -10.610 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.147 3.987 -12.583 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.519 2.628 -13.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.486 3.937 -13.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -13.653 2.381 -12.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.293 3.698 -11.485 1.00 0.00 H new ATOM 604 N PHE A 41 -2.513 -1.379 -2.449 1.00 0.00 N ATOM 605 CA PHE A 41 -1.470 -1.979 -1.625 1.00 0.00 C ATOM 606 C PHE A 41 -0.439 -0.935 -1.207 1.00 0.00 C ATOM 607 O PHE A 41 -0.210 0.044 -1.916 1.00 0.00 O ATOM 608 CB PHE A 41 -0.782 -3.116 -2.383 1.00 0.00 C ATOM 609 CG PHE A 41 -1.731 -4.179 -2.859 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.485 -4.909 -1.954 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.869 -4.449 -4.211 1.00 0.00 C ATOM 612 CE1 PHE A 41 -3.359 -5.888 -2.388 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.742 -5.426 -4.651 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.487 -6.147 -3.739 1.00 0.00 C ATOM 0 HA PHE A 41 -1.939 -2.382 -0.727 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.253 -2.702 -3.241 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.033 -3.572 -1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.389 -4.711 -0.897 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.288 -3.890 -4.929 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.941 -6.450 -1.672 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.841 -5.625 -5.708 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.168 -6.912 -4.081 1.00 0.00 H new ATOM 624 N GLU A 42 0.180 -1.152 -0.050 1.00 0.00 N ATOM 625 CA GLU A 42 1.185 -0.229 0.462 1.00 0.00 C ATOM 626 C GLU A 42 2.579 -0.846 0.387 1.00 0.00 C ATOM 627 O GLU A 42 2.803 -1.963 0.857 1.00 0.00 O ATOM 628 CB GLU A 42 0.865 0.158 1.908 1.00 0.00 C ATOM 629 CG GLU A 42 1.644 1.365 2.401 1.00 0.00 C ATOM 630 CD GLU A 42 1.094 2.673 1.865 1.00 0.00 C ATOM 631 OE1 GLU A 42 0.452 2.653 0.795 1.00 0.00 O ATOM 632 OE2 GLU A 42 1.307 3.717 2.517 1.00 0.00 O ATOM 0 H GLU A 42 0.003 -1.958 0.549 1.00 0.00 H new ATOM 0 HA GLU A 42 1.168 0.667 -0.159 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.202 0.365 1.992 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.077 -0.691 2.558 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.623 1.386 3.491 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.688 1.265 2.104 1.00 0.00 H new ATOM 639 N CYS A 43 3.513 -0.112 -0.207 1.00 0.00 N ATOM 640 CA CYS A 43 4.885 -0.586 -0.346 1.00 0.00 C ATOM 641 C CYS A 43 5.762 -0.052 0.783 1.00 0.00 C ATOM 642 O CYS A 43 5.392 0.898 1.474 1.00 0.00 O ATOM 643 CB CYS A 43 5.460 -0.158 -1.698 1.00 0.00 C ATOM 644 SG CYS A 43 7.107 -0.849 -2.058 1.00 0.00 S ATOM 0 H CYS A 43 3.345 0.814 -0.600 1.00 0.00 H new ATOM 0 HA CYS A 43 4.874 -1.675 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.771 -0.461 -2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.520 0.930 -1.727 1.00 0.00 H new ATOM 0 HG CYS A 43 6.985 -1.871 -2.852 1.00 0.00 H new ATOM 649 N ARG A 44 6.925 -0.669 0.964 1.00 0.00 N ATOM 650 CA ARG A 44 7.854 -0.258 2.010 1.00 0.00 C ATOM 651 C ARG A 44 8.092 1.249 1.963 1.00 0.00 C ATOM 652 O ARG A 44 8.242 1.897 2.999 1.00 0.00 O ATOM 653 CB ARG A 44 9.183 -1.000 1.862 1.00 0.00 C ATOM 654 CG ARG A 44 9.032 -2.510 1.780 1.00 0.00 C ATOM 655 CD ARG A 44 10.244 -3.223 2.358 1.00 0.00 C ATOM 656 NE ARG A 44 10.466 -4.523 1.729 1.00 0.00 N ATOM 657 CZ ARG A 44 11.128 -5.517 2.310 1.00 0.00 C ATOM 658 NH1 ARG A 44 11.630 -5.362 3.527 1.00 0.00 N ATOM 659 NH2 ARG A 44 11.288 -6.670 1.673 1.00 0.00 N ATOM 0 H ARG A 44 7.247 -1.456 0.400 1.00 0.00 H new ATOM 0 HA ARG A 44 7.412 -0.509 2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.690 -0.645 0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.824 -0.753 2.709 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.136 -2.817 2.320 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.895 -2.807 0.740 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.129 -2.600 2.225 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.108 -3.358 3.431 1.00 0.00 H new ATOM 0 HE ARG A 44 10.092 -4.675 0.792 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.508 -4.477 4.020 1.00 0.00 H new ATOM 0 HH12 ARG A 44 12.138 -6.127 3.970 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.903 -6.793 0.737 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.797 -7.433 2.120 1.00 0.00 H new ATOM 673 N CYS A 45 8.125 1.800 0.755 1.00 0.00 N ATOM 674 CA CYS A 45 8.346 3.229 0.571 1.00 0.00 C ATOM 675 C CYS A 45 7.151 4.033 1.075 1.00 0.00 C ATOM 676 O CYS A 45 7.312 5.092 1.680 1.00 0.00 O ATOM 677 CB CYS A 45 8.599 3.542 -0.905 1.00 0.00 C ATOM 678 SG CYS A 45 7.309 2.919 -2.029 1.00 0.00 S ATOM 0 H CYS A 45 8.001 1.278 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 45 9.224 3.513 1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.682 4.622 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.558 3.114 -1.197 1.00 0.00 H new ATOM 0 HG CYS A 45 7.417 1.628 -2.141 1.00 0.00 H new ATOM 683 N GLY A 46 5.951 3.521 0.821 1.00 0.00 N ATOM 684 CA GLY A 46 4.746 4.204 1.256 1.00 0.00 C ATOM 685 C GLY A 46 3.962 4.790 0.098 1.00 0.00 C ATOM 686 O GLY A 46 3.222 5.758 0.268 1.00 0.00 O ATOM 0 H GLY A 46 5.791 2.646 0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.113 3.505 1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.014 5.001 1.950 1.00 0.00 H new ATOM 690 N ASN A 47 4.125 4.202 -1.083 1.00 0.00 N ATOM 691 CA ASN A 47 3.428 4.674 -2.274 1.00 0.00 C ATOM 692 C ASN A 47 2.363 3.673 -2.712 1.00 0.00 C ATOM 693 O ASN A 47 2.634 2.481 -2.845 1.00 0.00 O ATOM 694 CB ASN A 47 4.423 4.909 -3.412 1.00 0.00 C ATOM 695 CG ASN A 47 5.364 6.063 -3.128 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.993 7.034 -2.470 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.592 5.962 -3.626 1.00 0.00 N ATOM 0 H ASN A 47 4.733 3.398 -1.241 1.00 0.00 H new ATOM 0 HA ASN A 47 2.937 5.616 -2.030 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.004 4.002 -3.576 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.876 5.108 -4.334 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.269 6.708 -3.468 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.857 5.138 -4.166 1.00 0.00 H new ATOM 704 N ASN A 48 1.150 4.169 -2.937 1.00 0.00 N ATOM 705 CA ASN A 48 0.044 3.319 -3.361 1.00 0.00 C ATOM 706 C ASN A 48 0.198 2.915 -4.824 1.00 0.00 C ATOM 707 O ASN A 48 0.185 3.762 -5.718 1.00 0.00 O ATOM 708 CB ASN A 48 -1.289 4.042 -3.157 1.00 0.00 C ATOM 709 CG ASN A 48 -2.477 3.188 -3.556 1.00 0.00 C ATOM 710 OD1 ASN A 48 -3.122 2.568 -2.710 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.771 3.151 -4.851 1.00 0.00 N ATOM 0 H ASN A 48 0.909 5.155 -2.833 1.00 0.00 H new ATOM 0 HA ASN A 48 0.057 2.416 -2.750 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.387 4.329 -2.110 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.294 4.962 -3.742 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.559 2.593 -5.179 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.209 3.681 -5.517 1.00 0.00 H new ATOM 718 N PHE A 49 0.343 1.616 -5.062 1.00 0.00 N ATOM 719 CA PHE A 49 0.500 1.099 -6.416 1.00 0.00 C ATOM 720 C PHE A 49 -0.564 0.049 -6.724 1.00 0.00 C ATOM 721 O PHE A 49 -1.267 -0.420 -5.829 1.00 0.00 O ATOM 722 CB PHE A 49 1.894 0.496 -6.597 1.00 0.00 C ATOM 723 CG PHE A 49 3.007 1.463 -6.309 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.129 2.636 -7.038 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.932 1.199 -5.312 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.152 3.528 -6.776 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.956 2.088 -5.045 1.00 0.00 C ATOM 728 CZ PHE A 49 5.067 3.253 -5.778 1.00 0.00 C ATOM 0 H PHE A 49 0.355 0.902 -4.334 1.00 0.00 H new ATOM 0 HA PHE A 49 0.378 1.930 -7.111 1.00 0.00 H new ATOM 0 HB2 PHE A 49 1.995 -0.368 -5.941 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.994 0.133 -7.620 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.417 2.855 -7.820 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.852 0.288 -4.737 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.236 4.439 -7.351 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.669 1.872 -4.263 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.868 3.948 -5.572 1.00 0.00 H new ATOM 738 N CYS A 50 -0.677 -0.314 -7.998 1.00 0.00 N ATOM 739 CA CYS A 50 -1.654 -1.307 -8.426 1.00 0.00 C ATOM 740 C CYS A 50 -1.133 -2.721 -8.190 1.00 0.00 C ATOM 741 O CYS A 50 0.032 -2.915 -7.844 1.00 0.00 O ATOM 742 CB CYS A 50 -1.990 -1.116 -9.907 1.00 0.00 C ATOM 743 SG CYS A 50 -0.556 -1.266 -11.020 1.00 0.00 S ATOM 0 H CYS A 50 -0.104 0.065 -8.751 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.558 -1.169 -7.833 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.740 -1.853 -10.196 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.440 -0.133 -10.043 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.434 -0.177 -11.720 1.00 0.00 H new ATOM 748 N ALA A 51 -2.004 -3.707 -8.379 1.00 0.00 N ATOM 749 CA ALA A 51 -1.632 -5.103 -8.188 1.00 0.00 C ATOM 750 C ALA A 51 -0.433 -5.475 -9.055 1.00 0.00 C ATOM 751 O ALA A 51 0.384 -6.312 -8.674 1.00 0.00 O ATOM 752 CB ALA A 51 -2.812 -6.011 -8.500 1.00 0.00 C ATOM 0 H ALA A 51 -2.973 -3.564 -8.664 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.349 -5.238 -7.144 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.520 -7.051 -8.353 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.642 -5.770 -7.836 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.121 -5.864 -9.535 1.00 0.00 H new ATOM 758 N SER A 52 -0.336 -4.847 -10.222 1.00 0.00 N ATOM 759 CA SER A 52 0.761 -5.115 -11.145 1.00 0.00 C ATOM 760 C SER A 52 2.049 -4.453 -10.665 1.00 0.00 C ATOM 761 O SER A 52 3.139 -5.004 -10.821 1.00 0.00 O ATOM 762 CB SER A 52 0.409 -4.615 -12.548 1.00 0.00 C ATOM 763 OG SER A 52 1.354 -5.068 -13.502 1.00 0.00 O ATOM 0 H SER A 52 -1.003 -4.149 -10.551 1.00 0.00 H new ATOM 0 HA SER A 52 0.918 -6.193 -11.180 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.586 -4.964 -12.823 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.377 -3.525 -12.552 1.00 0.00 H new ATOM 0 HG SER A 52 1.107 -4.737 -14.390 1.00 0.00 H new ATOM 769 N HIS A 53 1.915 -3.266 -10.081 1.00 0.00 N ATOM 770 CA HIS A 53 3.067 -2.528 -9.578 1.00 0.00 C ATOM 771 C HIS A 53 3.038 -2.447 -8.054 1.00 0.00 C ATOM 772 O HIS A 53 3.599 -1.526 -7.461 1.00 0.00 O ATOM 773 CB HIS A 53 3.098 -1.120 -10.174 1.00 0.00 C ATOM 774 CG HIS A 53 2.955 -1.098 -11.665 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.450 -0.017 -12.356 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.256 -2.032 -12.597 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.446 -0.288 -13.649 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.930 -1.504 -13.822 1.00 0.00 N ATOM 0 H HIS A 53 1.020 -2.796 -9.945 1.00 0.00 H new ATOM 0 HA HIS A 53 3.968 -3.062 -9.879 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.296 -0.529 -9.731 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.037 -0.639 -9.900 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.675 -3.010 -12.412 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.105 0.373 -14.432 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.043 -1.975 -14.720 1.00 0.00 H new ATOM 786 N ARG A 54 2.378 -3.416 -7.428 1.00 0.00 N ATOM 787 CA ARG A 54 2.274 -3.454 -5.975 1.00 0.00 C ATOM 788 C ARG A 54 3.612 -3.827 -5.343 1.00 0.00 C ATOM 789 O ARG A 54 3.934 -3.384 -4.240 1.00 0.00 O ATOM 790 CB ARG A 54 1.198 -4.453 -5.545 1.00 0.00 C ATOM 791 CG ARG A 54 1.611 -5.905 -5.722 1.00 0.00 C ATOM 792 CD ARG A 54 0.429 -6.845 -5.545 1.00 0.00 C ATOM 793 NE ARG A 54 0.845 -8.169 -5.091 1.00 0.00 N ATOM 794 CZ ARG A 54 1.281 -8.421 -3.861 1.00 0.00 C ATOM 795 NH1 ARG A 54 1.356 -7.444 -2.968 1.00 0.00 N ATOM 796 NH2 ARG A 54 1.642 -9.652 -3.523 1.00 0.00 N ATOM 0 H ARG A 54 1.907 -4.185 -7.905 1.00 0.00 H new ATOM 0 HA ARG A 54 1.994 -2.459 -5.630 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.950 -4.279 -4.498 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.292 -4.269 -6.122 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.042 -6.044 -6.713 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.387 -6.155 -4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.269 -6.418 -4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.105 -6.937 -6.491 1.00 0.00 H new ATOM 0 HE ARG A 54 0.798 -8.943 -5.754 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.079 -6.496 -3.224 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.691 -7.640 -2.025 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.585 -10.406 -4.207 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.976 -9.844 -2.579 1.00 0.00 H new ATOM 810 N TYR A 55 4.385 -4.644 -6.048 1.00 0.00 N ATOM 811 CA TYR A 55 5.687 -5.080 -5.555 1.00 0.00 C ATOM 812 C TYR A 55 6.726 -3.974 -5.710 1.00 0.00 C ATOM 813 O TYR A 55 6.599 -3.104 -6.572 1.00 0.00 O ATOM 814 CB TYR A 55 6.145 -6.333 -6.302 1.00 0.00 C ATOM 815 CG TYR A 55 5.047 -7.353 -6.503 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.138 -7.228 -7.546 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.920 -8.443 -5.651 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.133 -8.157 -7.734 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.919 -9.378 -5.832 1.00 0.00 C ATOM 820 CZ TYR A 55 3.028 -9.230 -6.874 1.00 0.00 C ATOM 821 OH TYR A 55 2.029 -10.159 -7.058 1.00 0.00 O ATOM 0 H TYR A 55 4.133 -5.018 -6.963 1.00 0.00 H new ATOM 0 HA TYR A 55 5.586 -5.313 -4.495 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.541 -6.042 -7.275 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.963 -6.796 -5.750 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.218 -6.390 -8.222 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.616 -8.561 -4.833 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.434 -8.044 -8.549 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.835 -10.220 -5.161 1.00 0.00 H new ATOM 0 HH TYR A 55 2.095 -10.852 -6.368 1.00 0.00 H new ATOM 831 N ALA A 56 7.754 -4.014 -4.869 1.00 0.00 N ATOM 832 CA ALA A 56 8.817 -3.018 -4.913 1.00 0.00 C ATOM 833 C ALA A 56 9.591 -3.099 -6.225 1.00 0.00 C ATOM 834 O ALA A 56 9.730 -2.104 -6.935 1.00 0.00 O ATOM 835 CB ALA A 56 9.758 -3.198 -3.731 1.00 0.00 C ATOM 0 H ALA A 56 7.873 -4.726 -4.148 1.00 0.00 H new ATOM 0 HA ALA A 56 8.359 -2.031 -4.852 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.547 -2.447 -3.777 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.201 -3.083 -2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.201 -4.193 -3.767 1.00 0.00 H new ATOM 841 N GLU A 57 10.092 -4.289 -6.538 1.00 0.00 N ATOM 842 CA GLU A 57 10.854 -4.498 -7.765 1.00 0.00 C ATOM 843 C GLU A 57 10.059 -4.038 -8.983 1.00 0.00 C ATOM 844 O GLU A 57 10.604 -3.417 -9.895 1.00 0.00 O ATOM 845 CB GLU A 57 11.229 -5.974 -7.914 1.00 0.00 C ATOM 846 CG GLU A 57 10.029 -6.896 -8.049 1.00 0.00 C ATOM 847 CD GLU A 57 10.409 -8.362 -7.976 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.071 -8.849 -8.916 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.044 -9.022 -6.981 1.00 0.00 O ATOM 0 H GLU A 57 9.985 -5.123 -5.960 1.00 0.00 H new ATOM 0 HA GLU A 57 11.766 -3.904 -7.702 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.867 -6.091 -8.790 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.816 -6.280 -7.048 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.312 -6.671 -7.260 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.530 -6.701 -8.998 1.00 0.00 H new ATOM 856 N ALA A 58 8.766 -4.348 -8.991 1.00 0.00 N ATOM 857 CA ALA A 58 7.896 -3.966 -10.096 1.00 0.00 C ATOM 858 C ALA A 58 8.063 -2.490 -10.441 1.00 0.00 C ATOM 859 O ALA A 58 8.095 -2.117 -11.614 1.00 0.00 O ATOM 860 CB ALA A 58 6.444 -4.269 -9.753 1.00 0.00 C ATOM 0 H ALA A 58 8.299 -4.863 -8.245 1.00 0.00 H new ATOM 0 HA ALA A 58 8.181 -4.551 -10.970 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.805 -3.979 -10.587 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.330 -5.336 -9.563 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.156 -3.709 -8.863 1.00 0.00 H new ATOM 866 N HIS A 59 8.167 -1.654 -9.413 1.00 0.00 N ATOM 867 CA HIS A 59 8.331 -0.218 -9.609 1.00 0.00 C ATOM 868 C HIS A 59 9.703 0.243 -9.125 1.00 0.00 C ATOM 869 O HIS A 59 9.855 1.360 -8.632 1.00 0.00 O ATOM 870 CB HIS A 59 7.233 0.547 -8.869 1.00 0.00 C ATOM 871 CG HIS A 59 7.319 0.426 -7.379 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.526 -0.432 -6.647 1.00 0.00 N ATOM 873 CD2 HIS A 59 8.110 1.061 -6.483 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.825 -0.320 -5.365 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.784 0.580 -5.239 1.00 0.00 N ATOM 0 H HIS A 59 8.141 -1.946 -8.436 1.00 0.00 H new ATOM 0 HA HIS A 59 8.253 -0.010 -10.676 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.287 1.600 -9.143 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.261 0.181 -9.199 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.819 -1.056 -7.035 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.858 1.807 -6.705 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.364 -0.870 -4.558 1.00 0.00 H new ATOM 883 N GLY A 60 10.699 -0.625 -9.271 1.00 0.00 N ATOM 884 CA GLY A 60 12.045 -0.289 -8.844 1.00 0.00 C ATOM 885 C GLY A 60 12.060 0.545 -7.578 1.00 0.00 C ATOM 886 O GLY A 60 12.635 1.633 -7.548 1.00 0.00 O ATOM 0 H GLY A 60 10.598 -1.555 -9.677 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.610 -1.206 -8.678 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.550 0.257 -9.641 1.00 0.00 H new ATOM 890 N CYS A 61 11.424 0.035 -6.528 1.00 0.00 N ATOM 891 CA CYS A 61 11.364 0.739 -5.253 1.00 0.00 C ATOM 892 C CYS A 61 12.697 1.413 -4.941 1.00 0.00 C ATOM 893 O CYS A 61 13.762 0.849 -5.188 1.00 0.00 O ATOM 894 CB CYS A 61 10.993 -0.229 -4.128 1.00 0.00 C ATOM 895 SG CYS A 61 10.516 0.588 -2.571 1.00 0.00 S ATOM 0 H CYS A 61 10.943 -0.864 -6.536 1.00 0.00 H new ATOM 0 HA CYS A 61 10.596 1.509 -5.327 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.169 -0.859 -4.462 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.840 -0.887 -3.936 1.00 0.00 H new ATOM 0 HG CYS A 61 9.324 0.202 -2.226 1.00 0.00 H new ATOM 900 N ASN A 62 12.629 2.623 -4.396 1.00 0.00 N ATOM 901 CA ASN A 62 13.830 3.375 -4.050 1.00 0.00 C ATOM 902 C ASN A 62 14.177 3.196 -2.574 1.00 0.00 C ATOM 903 O ASN A 62 15.344 3.045 -2.215 1.00 0.00 O ATOM 904 CB ASN A 62 13.636 4.859 -4.363 1.00 0.00 C ATOM 905 CG ASN A 62 12.528 5.485 -3.538 1.00 0.00 C ATOM 906 OD1 ASN A 62 11.442 4.921 -3.407 1.00 0.00 O ATOM 907 ND2 ASN A 62 12.799 6.658 -2.977 1.00 0.00 N ATOM 0 H ASN A 62 11.755 3.104 -4.184 1.00 0.00 H new ATOM 0 HA ASN A 62 14.655 2.990 -4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.569 5.391 -4.177 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.407 4.977 -5.422 1.00 0.00 H new ATOM 0 HD21 ASN A 62 12.093 7.128 -2.411 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.713 7.089 -3.113 1.00 0.00 H new