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 21:sc= 0.189 USER MOD Set 1.2: A 45 CYS SG : rot -78:sc= -0.65 USER MOD Set 1.3: A 47 ASN : amide:sc=-0.00319 X(o=-15,f=-14) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -14.9! C(o=-15!,f=-14!) USER MOD Set 1.5: A 61 CYS SG : rot 116:sc= 0.52 USER MOD Set 2.1: A 28 CYS SG : rot 153:sc= -0.0582 USER MOD Set 2.2: A 31 CYS SG : rot -40:sc= 0.184 USER MOD Set 2.3: A 50 CYS SG : rot -131:sc= 0.241 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -5.24! C(o=-4.9!,f=-6.8!) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0811 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00127 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 47:sc= 1.2 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0743 X(o=-0.074,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HE2:sc= -0.43! C(o=-0.43!,f=-5.7!) 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= -2.97! C(o=-3!,f=-1.5!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.284 X(o=-0.28,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -33.259 76.755 -8.006 1.00 0.00 N ATOM 2 CA GLY A 1 -33.661 75.417 -7.615 1.00 0.00 C ATOM 3 C GLY A 1 -33.006 74.344 -8.463 1.00 0.00 C ATOM 4 O GLY A 1 -32.415 74.639 -9.501 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.696 77.185 -7.245 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.688 76.706 -8.874 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.105 77.335 -8.180 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -33.405 75.255 -6.568 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -34.744 75.328 -7.695 1.00 0.00 H new ATOM 8 N SER A 2 -33.110 73.096 -8.018 1.00 0.00 N ATOM 9 CA SER A 2 -32.518 71.975 -8.740 1.00 0.00 C ATOM 10 C SER A 2 -32.896 70.648 -8.089 1.00 0.00 C ATOM 11 O SER A 2 -33.394 70.616 -6.964 1.00 0.00 O ATOM 12 CB SER A 2 -30.995 72.118 -8.786 1.00 0.00 C ATOM 13 OG SER A 2 -30.428 71.231 -9.735 1.00 0.00 O ATOM 0 H SER A 2 -33.598 72.835 -7.161 1.00 0.00 H new ATOM 0 HA SER A 2 -32.908 71.984 -9.758 1.00 0.00 H new ATOM 0 HB2 SER A 2 -30.730 73.145 -9.040 1.00 0.00 H new ATOM 0 HB3 SER A 2 -30.578 71.916 -7.800 1.00 0.00 H new ATOM 0 HG SER A 2 -29.454 71.343 -9.747 1.00 0.00 H new ATOM 19 N SER A 3 -32.655 69.555 -8.806 1.00 0.00 N ATOM 20 CA SER A 3 -32.974 68.225 -8.300 1.00 0.00 C ATOM 21 C SER A 3 -32.450 67.146 -9.243 1.00 0.00 C ATOM 22 O SER A 3 -32.054 67.431 -10.373 1.00 0.00 O ATOM 23 CB SER A 3 -34.486 68.072 -8.122 1.00 0.00 C ATOM 24 OG SER A 3 -35.176 68.408 -9.314 1.00 0.00 O ATOM 0 H SER A 3 -32.240 69.564 -9.738 1.00 0.00 H new ATOM 0 HA SER A 3 -32.488 68.105 -7.332 1.00 0.00 H new ATOM 0 HB2 SER A 3 -34.720 67.046 -7.839 1.00 0.00 H new ATOM 0 HB3 SER A 3 -34.826 68.712 -7.308 1.00 0.00 H new ATOM 0 HG SER A 3 -36.140 68.301 -9.175 1.00 0.00 H new ATOM 30 N GLY A 4 -32.451 65.903 -8.770 1.00 0.00 N ATOM 31 CA GLY A 4 -31.973 64.800 -9.582 1.00 0.00 C ATOM 32 C GLY A 4 -32.111 63.462 -8.882 1.00 0.00 C ATOM 33 O GLY A 4 -32.470 63.404 -7.706 1.00 0.00 O ATOM 0 H GLY A 4 -32.774 65.641 -7.839 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -32.529 64.775 -10.519 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -30.926 64.967 -9.837 1.00 0.00 H new ATOM 37 N SER A 5 -31.827 62.385 -9.606 1.00 0.00 N ATOM 38 CA SER A 5 -31.926 61.041 -9.049 1.00 0.00 C ATOM 39 C SER A 5 -31.383 60.005 -10.028 1.00 0.00 C ATOM 40 O SER A 5 -31.477 60.175 -11.244 1.00 0.00 O ATOM 41 CB SER A 5 -33.380 60.717 -8.700 1.00 0.00 C ATOM 42 OG SER A 5 -33.684 61.101 -7.370 1.00 0.00 O ATOM 0 H SER A 5 -31.526 62.417 -10.580 1.00 0.00 H new ATOM 0 HA SER A 5 -31.325 61.006 -8.140 1.00 0.00 H new ATOM 0 HB2 SER A 5 -34.047 61.232 -9.392 1.00 0.00 H new ATOM 0 HB3 SER A 5 -33.557 59.649 -8.823 1.00 0.00 H new ATOM 0 HG SER A 5 -33.350 62.008 -7.207 1.00 0.00 H new ATOM 48 N SER A 6 -30.815 58.931 -9.489 1.00 0.00 N ATOM 49 CA SER A 6 -30.253 57.868 -10.314 1.00 0.00 C ATOM 50 C SER A 6 -29.875 56.661 -9.461 1.00 0.00 C ATOM 51 O SER A 6 -29.842 56.739 -8.234 1.00 0.00 O ATOM 52 CB SER A 6 -29.024 58.377 -11.070 1.00 0.00 C ATOM 53 OG SER A 6 -27.919 58.540 -10.198 1.00 0.00 O ATOM 0 H SER A 6 -30.732 58.774 -8.485 1.00 0.00 H new ATOM 0 HA SER A 6 -31.012 57.560 -11.033 1.00 0.00 H new ATOM 0 HB2 SER A 6 -28.765 57.675 -11.863 1.00 0.00 H new ATOM 0 HB3 SER A 6 -29.256 59.328 -11.549 1.00 0.00 H new ATOM 0 HG SER A 6 -27.146 58.864 -10.706 1.00 0.00 H new ATOM 59 N GLY A 7 -29.591 55.543 -10.123 1.00 0.00 N ATOM 60 CA GLY A 7 -29.220 54.333 -9.411 1.00 0.00 C ATOM 61 C GLY A 7 -28.845 53.202 -10.347 1.00 0.00 C ATOM 62 O GLY A 7 -28.897 53.354 -11.568 1.00 0.00 O ATOM 0 H GLY A 7 -29.611 55.453 -11.139 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -28.380 54.547 -8.750 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -30.050 54.018 -8.779 1.00 0.00 H new ATOM 66 N ILE A 8 -28.464 52.065 -9.775 1.00 0.00 N ATOM 67 CA ILE A 8 -28.078 50.903 -10.567 1.00 0.00 C ATOM 68 C ILE A 8 -28.465 49.606 -9.864 1.00 0.00 C ATOM 69 O ILE A 8 -28.673 49.582 -8.651 1.00 0.00 O ATOM 70 CB ILE A 8 -26.564 50.891 -10.847 1.00 0.00 C ATOM 71 CG1 ILE A 8 -25.781 50.811 -9.535 1.00 0.00 C ATOM 72 CG2 ILE A 8 -26.161 52.128 -11.636 1.00 0.00 C ATOM 73 CD1 ILE A 8 -24.377 50.275 -9.701 1.00 0.00 C ATOM 0 H ILE A 8 -28.414 51.923 -8.766 1.00 0.00 H new ATOM 0 HA ILE A 8 -28.613 50.974 -11.514 1.00 0.00 H new ATOM 0 HB ILE A 8 -26.327 50.010 -11.444 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -25.732 51.805 -9.090 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -26.324 50.175 -8.836 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -25.088 52.105 -11.826 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -26.697 52.145 -12.585 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -26.409 53.022 -11.063 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -23.881 50.246 -8.731 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -24.419 49.268 -10.117 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -23.817 50.923 -10.375 1.00 0.00 H new ATOM 85 N HIS A 9 -28.557 48.527 -10.635 1.00 0.00 N ATOM 86 CA HIS A 9 -28.916 47.224 -10.087 1.00 0.00 C ATOM 87 C HIS A 9 -28.001 46.133 -10.636 1.00 0.00 C ATOM 88 O HIS A 9 -27.482 46.245 -11.747 1.00 0.00 O ATOM 89 CB HIS A 9 -30.373 46.895 -10.410 1.00 0.00 C ATOM 90 CG HIS A 9 -30.699 46.986 -11.869 1.00 0.00 C ATOM 91 ND1 HIS A 9 -30.814 45.880 -12.685 1.00 0.00 N ATOM 92 CD2 HIS A 9 -30.935 48.060 -12.658 1.00 0.00 C ATOM 93 CE1 HIS A 9 -31.106 46.270 -13.913 1.00 0.00 C ATOM 94 NE2 HIS A 9 -31.185 47.589 -13.923 1.00 0.00 N ATOM 0 H HIS A 9 -28.388 48.529 -11.641 1.00 0.00 H new ATOM 0 HA HIS A 9 -28.793 47.266 -9.005 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -30.596 45.888 -10.059 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -31.021 47.576 -9.858 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -30.928 49.095 -12.350 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -31.255 45.621 -14.764 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -31.397 48.164 -14.738 1.00 0.00 H new ATOM 102 N HIS A 10 -27.809 45.078 -9.850 1.00 0.00 N ATOM 103 CA HIS A 10 -26.957 43.966 -10.258 1.00 0.00 C ATOM 104 C HIS A 10 -27.421 42.662 -9.616 1.00 0.00 C ATOM 105 O HIS A 10 -28.329 42.656 -8.784 1.00 0.00 O ATOM 106 CB HIS A 10 -25.502 44.245 -9.880 1.00 0.00 C ATOM 107 CG HIS A 10 -24.738 44.980 -10.938 1.00 0.00 C ATOM 108 ND1 HIS A 10 -24.390 44.411 -12.145 1.00 0.00 N ATOM 109 CD2 HIS A 10 -24.256 46.244 -10.966 1.00 0.00 C ATOM 110 CE1 HIS A 10 -23.725 45.294 -12.869 1.00 0.00 C ATOM 111 NE2 HIS A 10 -23.631 46.415 -12.177 1.00 0.00 N ATOM 0 H HIS A 10 -28.231 44.970 -8.928 1.00 0.00 H new ATOM 0 HA HIS A 10 -27.030 43.863 -11.341 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -25.480 44.826 -8.958 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -25.001 43.299 -9.673 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -24.346 46.981 -10.182 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -23.326 45.127 -13.859 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -23.169 47.269 -12.491 1.00 0.00 H new ATOM 119 N LEU A 11 -26.793 41.559 -10.009 1.00 0.00 N ATOM 120 CA LEU A 11 -27.142 40.248 -9.472 1.00 0.00 C ATOM 121 C LEU A 11 -25.978 39.273 -9.618 1.00 0.00 C ATOM 122 O LEU A 11 -25.478 39.025 -10.715 1.00 0.00 O ATOM 123 CB LEU A 11 -28.377 39.696 -10.185 1.00 0.00 C ATOM 124 CG LEU A 11 -29.301 38.817 -9.342 1.00 0.00 C ATOM 125 CD1 LEU A 11 -28.625 37.495 -9.011 1.00 0.00 C ATOM 126 CD2 LEU A 11 -29.712 39.541 -8.068 1.00 0.00 C ATOM 0 H LEU A 11 -26.040 41.546 -10.697 1.00 0.00 H new ATOM 0 HA LEU A 11 -27.364 40.364 -8.411 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -28.957 40.536 -10.568 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -28.046 39.118 -11.048 1.00 0.00 H new ATOM 0 HG LEU A 11 -30.199 38.607 -9.923 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -29.298 36.883 -8.411 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -28.383 36.969 -9.934 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -27.710 37.685 -8.451 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -30.369 38.900 -7.481 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -28.824 39.782 -7.484 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -30.237 40.461 -8.325 1.00 0.00 H new ATOM 138 N PRO A 12 -25.537 38.705 -8.486 1.00 0.00 N ATOM 139 CA PRO A 12 -24.429 37.745 -8.462 1.00 0.00 C ATOM 140 C PRO A 12 -24.802 36.412 -9.101 1.00 0.00 C ATOM 141 O PRO A 12 -25.976 36.059 -9.216 1.00 0.00 O ATOM 142 CB PRO A 12 -24.150 37.562 -6.968 1.00 0.00 C ATOM 143 CG PRO A 12 -25.440 37.890 -6.299 1.00 0.00 C ATOM 144 CD PRO A 12 -26.085 38.955 -7.143 1.00 0.00 C ATOM 0 HA PRO A 12 -23.570 38.101 -9.030 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -23.837 36.542 -6.746 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -23.350 38.221 -6.631 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -26.078 37.009 -6.228 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -25.273 38.246 -5.282 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -27.172 38.874 -7.131 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -25.836 39.955 -6.787 1.00 0.00 H new ATOM 152 N PRO A 13 -23.782 35.653 -9.528 1.00 0.00 N ATOM 153 CA PRO A 13 -23.979 34.346 -10.162 1.00 0.00 C ATOM 154 C PRO A 13 -24.479 33.294 -9.179 1.00 0.00 C ATOM 155 O PRO A 13 -24.578 33.549 -7.978 1.00 0.00 O ATOM 156 CB PRO A 13 -22.580 33.983 -10.668 1.00 0.00 C ATOM 157 CG PRO A 13 -21.649 34.734 -9.780 1.00 0.00 C ATOM 158 CD PRO A 13 -22.357 36.012 -9.423 1.00 0.00 C ATOM 0 HA PRO A 13 -24.735 34.383 -10.946 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -22.404 32.909 -10.608 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -22.450 34.270 -11.711 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -21.411 34.157 -8.886 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -20.706 34.939 -10.287 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -22.100 36.347 -8.418 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -22.095 36.821 -10.105 1.00 0.00 H new ATOM 166 N VAL A 14 -24.793 32.110 -9.695 1.00 0.00 N ATOM 167 CA VAL A 14 -25.281 31.018 -8.861 1.00 0.00 C ATOM 168 C VAL A 14 -24.169 30.022 -8.553 1.00 0.00 C ATOM 169 O VAL A 14 -23.577 29.435 -9.458 1.00 0.00 O ATOM 170 CB VAL A 14 -26.448 30.274 -9.537 1.00 0.00 C ATOM 171 CG1 VAL A 14 -26.904 29.104 -8.679 1.00 0.00 C ATOM 172 CG2 VAL A 14 -27.601 31.228 -9.809 1.00 0.00 C ATOM 0 H VAL A 14 -24.718 31.883 -10.686 1.00 0.00 H new ATOM 0 HA VAL A 14 -25.634 31.464 -7.931 1.00 0.00 H new ATOM 0 HB VAL A 14 -26.100 29.879 -10.492 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -27.729 28.591 -9.173 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -26.075 28.410 -8.540 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -27.235 29.472 -7.708 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -28.417 30.686 -10.287 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -27.950 31.654 -8.869 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -27.263 32.029 -10.467 1.00 0.00 H new ATOM 182 N LYS A 15 -23.889 29.836 -7.267 1.00 0.00 N ATOM 183 CA LYS A 15 -22.848 28.909 -6.837 1.00 0.00 C ATOM 184 C LYS A 15 -23.440 27.773 -6.009 1.00 0.00 C ATOM 185 O LYS A 15 -23.986 27.998 -4.930 1.00 0.00 O ATOM 186 CB LYS A 15 -21.785 29.648 -6.021 1.00 0.00 C ATOM 187 CG LYS A 15 -21.033 30.702 -6.815 1.00 0.00 C ATOM 188 CD LYS A 15 -20.132 30.073 -7.864 1.00 0.00 C ATOM 189 CE LYS A 15 -19.633 31.107 -8.862 1.00 0.00 C ATOM 190 NZ LYS A 15 -19.112 30.472 -10.104 1.00 0.00 N ATOM 0 H LYS A 15 -24.368 30.315 -6.505 1.00 0.00 H new ATOM 0 HA LYS A 15 -22.384 28.483 -7.727 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -22.262 30.123 -5.164 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -21.072 28.923 -5.628 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -21.745 31.371 -7.299 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -20.434 31.311 -6.137 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -19.282 29.596 -7.376 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -20.677 29.290 -8.391 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -20.445 31.789 -9.116 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.846 31.705 -8.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.782 31.209 -10.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.321 29.841 -9.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -19.869 29.922 -10.557 1.00 0.00 H new ATOM 204 N ALA A 16 -23.326 26.552 -6.522 1.00 0.00 N ATOM 205 CA ALA A 16 -23.847 25.380 -5.829 1.00 0.00 C ATOM 206 C ALA A 16 -22.718 24.553 -5.224 1.00 0.00 C ATOM 207 O ALA A 16 -21.579 24.578 -5.691 1.00 0.00 O ATOM 208 CB ALA A 16 -24.677 24.530 -6.779 1.00 0.00 C ATOM 0 H ALA A 16 -22.877 26.349 -7.415 1.00 0.00 H new ATOM 0 HA ALA A 16 -24.486 25.724 -5.016 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -25.059 23.658 -6.248 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -25.512 25.119 -7.159 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -24.055 24.203 -7.612 1.00 0.00 H new ATOM 214 N PRO A 17 -23.037 23.802 -4.160 1.00 0.00 N ATOM 215 CA PRO A 17 -22.063 22.954 -3.468 1.00 0.00 C ATOM 216 C PRO A 17 -21.638 21.755 -4.309 1.00 0.00 C ATOM 217 O PRO A 17 -22.457 20.898 -4.645 1.00 0.00 O ATOM 218 CB PRO A 17 -22.818 22.491 -2.220 1.00 0.00 C ATOM 219 CG PRO A 17 -24.257 22.566 -2.598 1.00 0.00 C ATOM 220 CD PRO A 17 -24.375 23.724 -3.549 1.00 0.00 C ATOM 0 HA PRO A 17 -21.139 23.490 -3.249 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -22.535 21.476 -1.940 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -22.599 23.131 -1.365 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -24.586 21.639 -3.069 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -24.884 22.717 -1.719 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -25.149 23.552 -4.297 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -24.634 24.646 -3.029 1.00 0.00 H new ATOM 402 N HIS A 27 -4.973 6.233 -6.432 1.00 0.00 N ATOM 403 CA HIS A 27 -4.650 5.252 -7.462 1.00 0.00 C ATOM 404 C HIS A 27 -3.142 5.041 -7.557 1.00 0.00 C ATOM 405 O HIS A 27 -2.358 5.881 -7.114 1.00 0.00 O ATOM 406 CB HIS A 27 -5.199 5.703 -8.816 1.00 0.00 C ATOM 407 CG HIS A 27 -4.710 7.053 -9.241 1.00 0.00 C ATOM 408 ND1 HIS A 27 -3.450 7.526 -8.943 1.00 0.00 N ATOM 409 CD2 HIS A 27 -5.320 8.033 -9.948 1.00 0.00 C ATOM 410 CE1 HIS A 27 -3.306 8.739 -9.446 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.427 9.070 -10.062 1.00 0.00 N ATOM 0 HA HIS A 27 -5.116 4.306 -7.186 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.922 4.970 -9.574 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.288 5.718 -8.771 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -2.739 7.018 -8.416 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.323 8.005 -10.348 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.423 9.355 -9.367 1.00 0.00 H new ATOM 419 N CYS A 28 -2.742 3.913 -8.136 1.00 0.00 N ATOM 420 CA CYS A 28 -1.329 3.590 -8.287 1.00 0.00 C ATOM 421 C CYS A 28 -0.502 4.854 -8.506 1.00 0.00 C ATOM 422 O CYS A 28 -0.977 5.826 -9.094 1.00 0.00 O ATOM 423 CB CYS A 28 -1.127 2.627 -9.459 1.00 0.00 C ATOM 424 SG CYS A 28 0.601 2.105 -9.703 1.00 0.00 S ATOM 0 H CYS A 28 -3.378 3.207 -8.508 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.992 3.110 -7.368 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.743 1.742 -9.299 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.484 3.103 -10.372 1.00 0.00 H new ATOM 0 HG CYS A 28 0.625 0.934 -10.267 1.00 0.00 H new ATOM 429 N PHE A 29 0.738 4.833 -8.028 1.00 0.00 N ATOM 430 CA PHE A 29 1.631 5.977 -8.170 1.00 0.00 C ATOM 431 C PHE A 29 2.503 5.835 -9.414 1.00 0.00 C ATOM 432 O PHE A 29 2.977 6.827 -9.970 1.00 0.00 O ATOM 433 CB PHE A 29 2.513 6.119 -6.928 1.00 0.00 C ATOM 434 CG PHE A 29 3.312 7.391 -6.902 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.721 8.588 -6.529 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.653 7.391 -7.251 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.454 9.760 -6.505 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.390 8.559 -7.229 1.00 0.00 C ATOM 439 CZ PHE A 29 4.790 9.745 -6.854 1.00 0.00 C ATOM 0 H PHE A 29 1.147 4.037 -7.539 1.00 0.00 H new ATOM 0 HA PHE A 29 1.020 6.873 -8.277 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.884 6.076 -6.039 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.195 5.270 -6.877 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.677 8.605 -6.254 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.128 6.466 -7.544 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.982 10.687 -6.213 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.434 8.545 -7.505 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.365 10.659 -6.834 1.00 0.00 H new ATOM 449 N LEU A 30 2.711 4.596 -9.845 1.00 0.00 N ATOM 450 CA LEU A 30 3.527 4.323 -11.023 1.00 0.00 C ATOM 451 C LEU A 30 2.783 4.702 -12.300 1.00 0.00 C ATOM 452 O LEU A 30 3.135 5.672 -12.971 1.00 0.00 O ATOM 453 CB LEU A 30 3.916 2.844 -11.066 1.00 0.00 C ATOM 454 CG LEU A 30 5.030 2.471 -12.044 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.354 3.074 -11.600 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.146 0.959 -12.170 1.00 0.00 C ATOM 0 H LEU A 30 2.326 3.765 -9.397 1.00 0.00 H new ATOM 0 HA LEU A 30 4.431 4.929 -10.957 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.222 2.540 -10.065 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.029 2.263 -11.318 1.00 0.00 H new ATOM 0 HG LEU A 30 4.779 2.878 -13.023 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.135 2.798 -12.308 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.265 4.160 -11.563 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.612 2.697 -10.610 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.944 0.712 -12.870 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.373 0.529 -11.195 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.204 0.551 -12.536 1.00 0.00 H new ATOM 468 N CYS A 31 1.752 3.931 -12.629 1.00 0.00 N ATOM 469 CA CYS A 31 0.957 4.187 -13.824 1.00 0.00 C ATOM 470 C CYS A 31 -0.230 5.091 -13.505 1.00 0.00 C ATOM 471 O CYS A 31 -0.484 6.070 -14.205 1.00 0.00 O ATOM 472 CB CYS A 31 0.461 2.869 -14.423 1.00 0.00 C ATOM 473 SG CYS A 31 -0.630 1.914 -13.321 1.00 0.00 S ATOM 0 H CYS A 31 1.448 3.124 -12.085 1.00 0.00 H new ATOM 0 HA CYS A 31 1.592 4.694 -14.551 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.073 3.082 -15.349 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.322 2.255 -14.685 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.179 1.976 -12.103 1.00 0.00 H new ATOM 478 N GLY A 32 -0.954 4.755 -12.441 1.00 0.00 N ATOM 479 CA GLY A 32 -2.106 5.546 -12.047 1.00 0.00 C ATOM 480 C GLY A 32 -3.402 4.766 -12.136 1.00 0.00 C ATOM 481 O GLY A 32 -4.481 5.350 -12.247 1.00 0.00 O ATOM 0 H GLY A 32 -0.763 3.949 -11.845 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.968 5.900 -11.025 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.172 6.428 -12.684 1.00 0.00 H new ATOM 485 N LYS A 33 -3.299 3.442 -12.088 1.00 0.00 N ATOM 486 CA LYS A 33 -4.473 2.580 -12.164 1.00 0.00 C ATOM 487 C LYS A 33 -5.292 2.661 -10.879 1.00 0.00 C ATOM 488 O LYS A 33 -4.739 2.726 -9.781 1.00 0.00 O ATOM 489 CB LYS A 33 -4.051 1.131 -12.421 1.00 0.00 C ATOM 490 CG LYS A 33 -5.220 0.170 -12.547 1.00 0.00 C ATOM 491 CD LYS A 33 -4.762 -1.212 -12.979 1.00 0.00 C ATOM 492 CE LYS A 33 -4.296 -1.217 -14.427 1.00 0.00 C ATOM 493 NZ LYS A 33 -3.885 -2.578 -14.873 1.00 0.00 N ATOM 0 H LYS A 33 -2.414 2.942 -11.997 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.093 2.925 -12.992 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.458 1.091 -13.335 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.405 0.800 -11.608 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.739 0.100 -11.591 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.936 0.560 -13.271 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.950 -1.546 -12.333 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.580 -1.922 -12.856 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.098 -0.852 -15.068 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.458 -0.529 -14.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.574 -2.539 -15.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.102 -2.917 -14.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.691 -3.229 -14.788 1.00 0.00 H new ATOM 507 N LYS A 34 -6.613 2.656 -11.024 1.00 0.00 N ATOM 508 CA LYS A 34 -7.509 2.726 -9.876 1.00 0.00 C ATOM 509 C LYS A 34 -7.149 1.667 -8.839 1.00 0.00 C ATOM 510 O LYS A 34 -6.789 0.541 -9.185 1.00 0.00 O ATOM 511 CB LYS A 34 -8.961 2.543 -10.325 1.00 0.00 C ATOM 512 CG LYS A 34 -9.171 1.344 -11.232 1.00 0.00 C ATOM 513 CD LYS A 34 -9.570 0.109 -10.441 1.00 0.00 C ATOM 514 CE LYS A 34 -11.068 0.076 -10.178 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.395 -0.656 -8.923 1.00 0.00 N ATOM 0 H LYS A 34 -7.087 2.604 -11.926 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.397 3.709 -9.419 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.594 2.437 -9.444 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.288 3.443 -10.846 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.944 1.573 -11.966 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.255 1.142 -11.787 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.276 -0.786 -10.989 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.033 0.093 -9.493 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.448 1.096 -10.113 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.574 -0.400 -11.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.425 -0.656 -8.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.055 -1.636 -8.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -10.933 -0.187 -8.117 1.00 0.00 H new ATOM 604 N PHE A 41 -2.302 -1.483 -2.655 1.00 0.00 N ATOM 605 CA PHE A 41 -1.335 -2.148 -1.789 1.00 0.00 C ATOM 606 C PHE A 41 -0.435 -1.130 -1.095 1.00 0.00 C ATOM 607 O PHE A 41 -0.357 0.027 -1.506 1.00 0.00 O ATOM 608 CB PHE A 41 -0.484 -3.129 -2.599 1.00 0.00 C ATOM 609 CG PHE A 41 -1.235 -4.354 -3.036 1.00 0.00 C ATOM 610 CD1 PHE A 41 -1.356 -5.447 -2.193 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.821 -4.413 -4.291 1.00 0.00 C ATOM 612 CE1 PHE A 41 -2.046 -6.576 -2.593 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.513 -5.539 -4.696 1.00 0.00 C ATOM 614 CZ PHE A 41 -2.625 -6.622 -3.846 1.00 0.00 C ATOM 0 HA PHE A 41 -1.886 -2.698 -1.026 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.094 -2.618 -3.479 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.375 -3.433 -2.000 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.906 -5.416 -1.212 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.736 -3.569 -4.960 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.132 -7.421 -1.926 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.966 -5.572 -5.676 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.164 -7.503 -4.161 1.00 0.00 H new ATOM 624 N GLU A 42 0.242 -1.571 -0.039 1.00 0.00 N ATOM 625 CA GLU A 42 1.135 -0.698 0.713 1.00 0.00 C ATOM 626 C GLU A 42 2.571 -1.212 0.660 1.00 0.00 C ATOM 627 O GLU A 42 2.846 -2.359 1.014 1.00 0.00 O ATOM 628 CB GLU A 42 0.674 -0.591 2.169 1.00 0.00 C ATOM 629 CG GLU A 42 1.076 0.711 2.841 1.00 0.00 C ATOM 630 CD GLU A 42 2.568 0.797 3.100 1.00 0.00 C ATOM 631 OE1 GLU A 42 3.197 -0.262 3.306 1.00 0.00 O ATOM 632 OE2 GLU A 42 3.106 1.924 3.097 1.00 0.00 O ATOM 0 H GLU A 42 0.189 -2.526 0.314 1.00 0.00 H new ATOM 0 HA GLU A 42 1.104 0.291 0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.411 -0.689 2.206 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.089 -1.425 2.735 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.771 1.549 2.214 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.541 0.809 3.786 1.00 0.00 H new ATOM 639 N CYS A 43 3.484 -0.355 0.214 1.00 0.00 N ATOM 640 CA CYS A 43 4.891 -0.721 0.112 1.00 0.00 C ATOM 641 C CYS A 43 5.686 -0.160 1.288 1.00 0.00 C ATOM 642 O CYS A 43 5.214 0.724 2.004 1.00 0.00 O ATOM 643 CB CYS A 43 5.479 -0.209 -1.204 1.00 0.00 C ATOM 644 SG CYS A 43 7.097 -0.931 -1.627 1.00 0.00 S ATOM 0 H CYS A 43 3.274 0.598 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 43 4.960 -1.809 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.777 -0.421 -2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.581 0.875 -1.147 1.00 0.00 H new ATOM 0 HG CYS A 43 7.255 -2.049 -0.983 1.00 0.00 H new ATOM 649 N ARG A 44 6.893 -0.681 1.482 1.00 0.00 N ATOM 650 CA ARG A 44 7.752 -0.233 2.571 1.00 0.00 C ATOM 651 C ARG A 44 8.089 1.248 2.425 1.00 0.00 C ATOM 652 O ARG A 44 8.284 1.952 3.416 1.00 0.00 O ATOM 653 CB ARG A 44 9.040 -1.059 2.606 1.00 0.00 C ATOM 654 CG ARG A 44 8.867 -2.431 3.237 1.00 0.00 C ATOM 655 CD ARG A 44 8.472 -3.474 2.202 1.00 0.00 C ATOM 656 NE ARG A 44 7.946 -4.687 2.822 1.00 0.00 N ATOM 657 CZ ARG A 44 8.693 -5.549 3.502 1.00 0.00 C ATOM 658 NH1 ARG A 44 9.993 -5.332 3.650 1.00 0.00 N ATOM 659 NH2 ARG A 44 8.141 -6.630 4.037 1.00 0.00 N ATOM 0 H ARG A 44 7.298 -1.414 0.899 1.00 0.00 H new ATOM 0 HA ARG A 44 7.212 -0.374 3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.411 -1.181 1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.800 -0.507 3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.797 -2.730 3.720 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.105 -2.382 4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.721 -3.054 1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.339 -3.726 1.591 1.00 0.00 H new ATOM 0 HE ARG A 44 6.949 -4.883 2.728 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.421 -4.501 3.241 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.565 -5.996 4.173 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.141 -6.800 3.926 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.716 -7.291 4.559 1.00 0.00 H new ATOM 673 N CYS A 45 8.156 1.714 1.182 1.00 0.00 N ATOM 674 CA CYS A 45 8.470 3.111 0.905 1.00 0.00 C ATOM 675 C CYS A 45 7.317 4.020 1.320 1.00 0.00 C ATOM 676 O CYS A 45 7.531 5.093 1.882 1.00 0.00 O ATOM 677 CB CYS A 45 8.774 3.301 -0.583 1.00 0.00 C ATOM 678 SG CYS A 45 7.405 2.829 -1.688 1.00 0.00 S ATOM 0 H CYS A 45 7.997 1.145 0.351 1.00 0.00 H new ATOM 0 HA CYS A 45 9.351 3.382 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.026 4.346 -0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.654 2.712 -0.841 1.00 0.00 H new ATOM 0 HG CYS A 45 7.369 1.535 -1.806 1.00 0.00 H new ATOM 683 N GLY A 46 6.094 3.582 1.038 1.00 0.00 N ATOM 684 CA GLY A 46 4.925 4.368 1.389 1.00 0.00 C ATOM 685 C GLY A 46 4.173 4.865 0.171 1.00 0.00 C ATOM 686 O GLY A 46 3.536 5.916 0.212 1.00 0.00 O ATOM 0 H GLY A 46 5.892 2.697 0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.257 3.765 2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.233 5.220 1.995 1.00 0.00 H new ATOM 690 N ASN A 47 4.249 4.107 -0.919 1.00 0.00 N ATOM 691 CA ASN A 47 3.572 4.478 -2.156 1.00 0.00 C ATOM 692 C ASN A 47 2.520 3.439 -2.533 1.00 0.00 C ATOM 693 O ASN A 47 2.796 2.241 -2.554 1.00 0.00 O ATOM 694 CB ASN A 47 4.586 4.629 -3.292 1.00 0.00 C ATOM 695 CG ASN A 47 5.523 5.802 -3.079 1.00 0.00 C ATOM 696 OD1 ASN A 47 5.144 6.815 -2.491 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.754 5.670 -3.558 1.00 0.00 N ATOM 0 H ASN A 47 4.772 3.233 -0.970 1.00 0.00 H new ATOM 0 HA ASN A 47 3.072 5.433 -1.995 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.170 3.712 -3.378 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.055 4.759 -4.235 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.429 6.426 -3.445 1.00 0.00 H new ATOM 0 HD22 ASN A 47 7.025 4.812 -4.039 1.00 0.00 H new ATOM 704 N ASN A 48 1.312 3.909 -2.830 1.00 0.00 N ATOM 705 CA ASN A 48 0.218 3.021 -3.206 1.00 0.00 C ATOM 706 C ASN A 48 0.278 2.683 -4.693 1.00 0.00 C ATOM 707 O ASN A 48 0.110 3.554 -5.546 1.00 0.00 O ATOM 708 CB ASN A 48 -1.128 3.667 -2.873 1.00 0.00 C ATOM 709 CG ASN A 48 -1.618 4.584 -3.976 1.00 0.00 C ATOM 710 OD1 ASN A 48 -1.000 5.608 -4.268 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.735 4.220 -4.596 1.00 0.00 N ATOM 0 H ASN A 48 1.067 4.899 -2.817 1.00 0.00 H new ATOM 0 HA ASN A 48 0.321 2.097 -2.637 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.869 2.887 -2.697 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.036 4.234 -1.947 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.113 4.798 -5.347 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.215 3.363 -4.321 1.00 0.00 H new ATOM 718 N PHE A 49 0.520 1.412 -4.995 1.00 0.00 N ATOM 719 CA PHE A 49 0.603 0.958 -6.379 1.00 0.00 C ATOM 720 C PHE A 49 -0.521 -0.024 -6.697 1.00 0.00 C ATOM 721 O PHE A 49 -1.286 -0.417 -5.816 1.00 0.00 O ATOM 722 CB PHE A 49 1.959 0.300 -6.641 1.00 0.00 C ATOM 723 CG PHE A 49 3.123 1.231 -6.454 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.319 2.299 -7.316 1.00 0.00 C ATOM 725 CD2 PHE A 49 4.021 1.039 -5.417 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.388 3.158 -7.146 1.00 0.00 C ATOM 727 CE2 PHE A 49 5.092 1.895 -5.242 1.00 0.00 C ATOM 728 CZ PHE A 49 5.277 2.955 -6.108 1.00 0.00 C ATOM 0 H PHE A 49 0.662 0.678 -4.301 1.00 0.00 H new ATOM 0 HA PHE A 49 0.497 1.827 -7.028 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.075 -0.553 -5.972 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.975 -0.089 -7.659 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.628 2.462 -8.130 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.883 0.211 -4.737 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.528 3.987 -7.824 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.784 1.735 -4.428 1.00 0.00 H new ATOM 0 HZ PHE A 49 6.115 3.624 -5.974 1.00 0.00 H new ATOM 738 N CYS A 50 -0.615 -0.417 -7.963 1.00 0.00 N ATOM 739 CA CYS A 50 -1.644 -1.351 -8.401 1.00 0.00 C ATOM 740 C CYS A 50 -1.206 -2.794 -8.164 1.00 0.00 C ATOM 741 O CYS A 50 -0.045 -3.057 -7.854 1.00 0.00 O ATOM 742 CB CYS A 50 -1.958 -1.139 -9.883 1.00 0.00 C ATOM 743 SG CYS A 50 -0.507 -1.268 -10.976 1.00 0.00 S ATOM 0 H CYS A 50 0.011 -0.102 -8.704 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.544 -1.162 -7.815 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.701 -1.873 -10.195 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.409 -0.155 -10.011 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.480 -0.250 -11.784 1.00 0.00 H new ATOM 748 N ALA A 51 -2.144 -3.723 -8.311 1.00 0.00 N ATOM 749 CA ALA A 51 -1.855 -5.138 -8.116 1.00 0.00 C ATOM 750 C ALA A 51 -0.718 -5.597 -9.022 1.00 0.00 C ATOM 751 O ALA A 51 0.034 -6.509 -8.678 1.00 0.00 O ATOM 752 CB ALA A 51 -3.103 -5.972 -8.368 1.00 0.00 C ATOM 0 H ALA A 51 -3.111 -3.521 -8.565 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.540 -5.279 -7.082 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.872 -7.027 -8.219 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.888 -5.671 -7.675 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.444 -5.817 -9.392 1.00 0.00 H new ATOM 758 N SER A 52 -0.598 -4.958 -10.182 1.00 0.00 N ATOM 759 CA SER A 52 0.446 -5.304 -11.140 1.00 0.00 C ATOM 760 C SER A 52 1.772 -4.654 -10.757 1.00 0.00 C ATOM 761 O SER A 52 2.844 -5.196 -11.029 1.00 0.00 O ATOM 762 CB SER A 52 0.039 -4.868 -12.549 1.00 0.00 C ATOM 763 OG SER A 52 0.787 -5.560 -13.533 1.00 0.00 O ATOM 0 H SER A 52 -1.210 -4.199 -10.481 1.00 0.00 H new ATOM 0 HA SER A 52 0.575 -6.386 -11.125 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.024 -5.055 -12.698 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.192 -3.795 -12.659 1.00 0.00 H new ATOM 0 HG SER A 52 0.507 -5.265 -14.424 1.00 0.00 H new ATOM 769 N HIS A 53 1.691 -3.488 -10.125 1.00 0.00 N ATOM 770 CA HIS A 53 2.884 -2.762 -9.703 1.00 0.00 C ATOM 771 C HIS A 53 2.976 -2.705 -8.182 1.00 0.00 C ATOM 772 O HIS A 53 3.639 -1.831 -7.623 1.00 0.00 O ATOM 773 CB HIS A 53 2.876 -1.346 -10.279 1.00 0.00 C ATOM 774 CG HIS A 53 2.763 -1.307 -11.772 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.383 -0.179 -12.469 1.00 0.00 N ATOM 776 CD2 HIS A 53 2.984 -2.266 -12.702 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.374 -0.447 -13.763 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.735 -1.706 -13.931 1.00 0.00 N ATOM 0 H HIS A 53 0.812 -3.025 -9.894 1.00 0.00 H new ATOM 0 HA HIS A 53 3.756 -3.295 -10.082 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.044 -0.791 -9.845 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.791 -0.835 -9.979 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.298 -3.282 -12.513 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.115 0.246 -14.550 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.816 -2.185 -14.828 1.00 0.00 H new ATOM 786 N ARG A 54 2.306 -3.640 -7.517 1.00 0.00 N ATOM 787 CA ARG A 54 2.310 -3.695 -6.061 1.00 0.00 C ATOM 788 C ARG A 54 3.690 -4.080 -5.535 1.00 0.00 C ATOM 789 O ARG A 54 4.073 -3.698 -4.429 1.00 0.00 O ATOM 790 CB ARG A 54 1.266 -4.695 -5.563 1.00 0.00 C ATOM 791 CG ARG A 54 1.686 -6.147 -5.727 1.00 0.00 C ATOM 792 CD ARG A 54 0.499 -7.088 -5.599 1.00 0.00 C ATOM 793 NE ARG A 54 0.906 -8.431 -5.194 1.00 0.00 N ATOM 794 CZ ARG A 54 0.189 -9.522 -5.438 1.00 0.00 C ATOM 795 NH1 ARG A 54 -0.966 -9.429 -6.083 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.626 -10.709 -5.037 1.00 0.00 N ATOM 0 H ARG A 54 1.753 -4.371 -7.965 1.00 0.00 H new ATOM 0 HA ARG A 54 2.060 -2.703 -5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.063 -4.501 -4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.333 -4.532 -6.103 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.156 -6.283 -6.701 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.433 -6.398 -4.974 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.204 -6.687 -4.869 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.026 -7.141 -6.553 1.00 0.00 H new ATOM 0 HE ARG A 54 1.790 -8.537 -4.696 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.305 -8.518 -6.393 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.515 -10.268 -6.269 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.514 -10.785 -4.541 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.074 -11.546 -5.225 1.00 0.00 H new ATOM 810 N TYR A 55 4.431 -4.838 -6.335 1.00 0.00 N ATOM 811 CA TYR A 55 5.767 -5.278 -5.950 1.00 0.00 C ATOM 812 C TYR A 55 6.756 -4.117 -5.992 1.00 0.00 C ATOM 813 O TYR A 55 6.510 -3.101 -6.642 1.00 0.00 O ATOM 814 CB TYR A 55 6.243 -6.402 -6.872 1.00 0.00 C ATOM 815 CG TYR A 55 5.148 -7.369 -7.262 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.307 -7.102 -8.335 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.956 -8.551 -6.557 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.306 -7.983 -8.694 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.957 -9.439 -6.910 1.00 0.00 C ATOM 820 CZ TYR A 55 3.135 -9.150 -7.979 1.00 0.00 C ATOM 821 OH TYR A 55 2.139 -10.031 -8.334 1.00 0.00 O ATOM 0 H TYR A 55 4.129 -5.161 -7.254 1.00 0.00 H new ATOM 0 HA TYR A 55 5.718 -5.653 -4.928 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.668 -5.964 -7.775 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.043 -6.952 -6.377 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.438 -6.190 -8.898 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.598 -8.780 -5.719 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.660 -7.759 -9.530 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.821 -10.354 -6.352 1.00 0.00 H new ATOM 0 HH TYR A 55 2.155 -10.803 -7.730 1.00 0.00 H new ATOM 831 N ALA A 56 7.876 -4.277 -5.294 1.00 0.00 N ATOM 832 CA ALA A 56 8.904 -3.244 -5.254 1.00 0.00 C ATOM 833 C ALA A 56 9.546 -3.054 -6.624 1.00 0.00 C ATOM 834 O ALA A 56 9.405 -2.000 -7.244 1.00 0.00 O ATOM 835 CB ALA A 56 9.962 -3.593 -4.218 1.00 0.00 C ATOM 0 H ALA A 56 8.094 -5.111 -4.749 1.00 0.00 H new ATOM 0 HA ALA A 56 8.429 -2.305 -4.971 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.723 -2.813 -4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.497 -3.671 -3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.425 -4.545 -4.477 1.00 0.00 H new ATOM 841 N GLU A 57 10.250 -4.081 -7.090 1.00 0.00 N ATOM 842 CA GLU A 57 10.914 -4.024 -8.387 1.00 0.00 C ATOM 843 C GLU A 57 9.979 -3.462 -9.454 1.00 0.00 C ATOM 844 O GLU A 57 10.389 -2.664 -10.296 1.00 0.00 O ATOM 845 CB GLU A 57 11.396 -5.417 -8.799 1.00 0.00 C ATOM 846 CG GLU A 57 10.299 -6.467 -8.794 1.00 0.00 C ATOM 847 CD GLU A 57 10.845 -7.882 -8.775 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.924 -8.108 -9.362 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.194 -8.762 -8.174 1.00 0.00 O ATOM 0 H GLU A 57 10.375 -4.961 -6.590 1.00 0.00 H new ATOM 0 HA GLU A 57 11.774 -3.361 -8.297 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.829 -5.362 -9.798 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.191 -5.732 -8.123 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.661 -6.316 -7.923 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.672 -6.336 -9.676 1.00 0.00 H new ATOM 856 N ALA A 58 8.720 -3.886 -9.411 1.00 0.00 N ATOM 857 CA ALA A 58 7.725 -3.424 -10.371 1.00 0.00 C ATOM 858 C ALA A 58 7.761 -1.906 -10.512 1.00 0.00 C ATOM 859 O ALA A 58 7.765 -1.376 -11.623 1.00 0.00 O ATOM 860 CB ALA A 58 6.336 -3.886 -9.956 1.00 0.00 C ATOM 0 H ALA A 58 8.365 -4.549 -8.722 1.00 0.00 H new ATOM 0 HA ALA A 58 7.964 -3.858 -11.342 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.603 -3.534 -10.682 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.312 -4.975 -9.915 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.096 -3.481 -8.973 1.00 0.00 H new ATOM 866 N HIS A 59 7.785 -1.212 -9.379 1.00 0.00 N ATOM 867 CA HIS A 59 7.820 0.246 -9.376 1.00 0.00 C ATOM 868 C HIS A 59 9.194 0.756 -8.951 1.00 0.00 C ATOM 869 O HIS A 59 9.322 1.862 -8.428 1.00 0.00 O ATOM 870 CB HIS A 59 6.745 0.801 -8.441 1.00 0.00 C ATOM 871 CG HIS A 59 7.048 0.592 -6.989 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.464 -0.403 -6.235 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.881 1.256 -6.154 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.922 -0.342 -4.997 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.784 0.657 -4.922 1.00 0.00 N ATOM 0 H HIS A 59 7.781 -1.636 -8.451 1.00 0.00 H new ATOM 0 HA HIS A 59 7.622 0.592 -10.391 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.627 1.868 -8.629 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.791 0.329 -8.676 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.784 -1.081 -6.579 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.505 2.099 -6.409 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.640 -0.996 -4.185 1.00 0.00 H new ATOM 883 N GLY A 60 10.219 -0.060 -9.179 1.00 0.00 N ATOM 884 CA GLY A 60 11.569 0.326 -8.812 1.00 0.00 C ATOM 885 C GLY A 60 11.629 1.016 -7.463 1.00 0.00 C ATOM 886 O GLY A 60 12.155 2.123 -7.347 1.00 0.00 O ATOM 0 H GLY A 60 10.139 -0.981 -9.611 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.204 -0.560 -8.792 1.00 0.00 H new ATOM 0 HA3 GLY A 60 11.973 0.991 -9.575 1.00 0.00 H new ATOM 890 N CYS A 61 11.088 0.361 -6.441 1.00 0.00 N ATOM 891 CA CYS A 61 11.080 0.918 -5.094 1.00 0.00 C ATOM 892 C CYS A 61 12.363 1.698 -4.820 1.00 0.00 C ATOM 893 O CYS A 61 13.458 1.244 -5.146 1.00 0.00 O ATOM 894 CB CYS A 61 10.916 -0.197 -4.060 1.00 0.00 C ATOM 895 SG CYS A 61 10.480 0.394 -2.392 1.00 0.00 S ATOM 0 H CYS A 61 10.649 -0.556 -6.520 1.00 0.00 H new ATOM 0 HA CYS A 61 10.236 1.603 -5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.144 -0.886 -4.403 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.845 -0.764 -4.002 1.00 0.00 H new ATOM 0 HG CYS A 61 9.297 -0.041 -2.073 1.00 0.00 H new ATOM 900 N ASN A 62 12.217 2.874 -4.218 1.00 0.00 N ATOM 901 CA ASN A 62 13.364 3.717 -3.900 1.00 0.00 C ATOM 902 C ASN A 62 13.824 3.489 -2.463 1.00 0.00 C ATOM 903 O ASN A 62 15.015 3.570 -2.162 1.00 0.00 O ATOM 904 CB ASN A 62 13.012 5.191 -4.107 1.00 0.00 C ATOM 905 CG ASN A 62 11.668 5.555 -3.506 1.00 0.00 C ATOM 906 OD1 ASN A 62 10.653 5.588 -4.202 1.00 0.00 O ATOM 907 ND2 ASN A 62 11.655 5.830 -2.207 1.00 0.00 N ATOM 0 H ASN A 62 11.316 3.265 -3.941 1.00 0.00 H new ATOM 0 HA ASN A 62 14.180 3.447 -4.571 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.787 5.813 -3.660 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.002 5.413 -5.174 1.00 0.00 H new ATOM 0 HD21 ASN A 62 10.780 6.081 -1.748 1.00 0.00 H new ATOM 0 HD22 ASN A 62 12.520 5.790 -1.669 1.00 0.00 H new