USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 24 MET CE :methyl 151:sc= -0.24 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= -0.243 USER MOD Set 2.1: A 2 LYS NZ :NH3+ 176:sc= 0.0738 (180deg=0) USER MOD Set 2.2: A 13 THR OG1 : rot 135:sc= 0.0646 USER MOD Single : A 1 LEU N :NH3+ -107:sc= 0.0943 (180deg=-1.28) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc=-0.00542 X(o=-0.0054,f=-0.0026) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 156:sc= 0.00115 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0631) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0896 USER MOD Single : A 46 SER OG : rot 28:sc= -0.234 USER MOD Single : A 50 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0125) USER MOD Single : A 55 ASN : amide:sc= 0.0803 K(o=0.08,f=-6.1!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.431 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.05 K(o=-2,f=-8.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.175 14.486 -3.791 1.00 0.00 N ATOM 2 CA LEU A 1 2.158 13.449 -4.048 1.00 0.00 C ATOM 3 C LEU A 1 1.613 12.485 -5.104 1.00 0.00 C ATOM 4 O LEU A 1 0.441 12.560 -5.471 1.00 0.00 O ATOM 5 CB LEU A 1 2.569 12.763 -2.743 1.00 0.00 C ATOM 6 CG LEU A 1 3.827 13.309 -2.066 1.00 0.00 C ATOM 7 CD1 LEU A 1 5.077 12.984 -2.887 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.696 14.808 -1.791 1.00 0.00 C ATOM 0 H1 LEU A 1 1.495 15.380 -4.214 1.00 0.00 H new ATOM 0 H2 LEU A 1 0.263 14.212 -4.210 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.061 14.610 -2.765 1.00 0.00 H new ATOM 0 HA LEU A 1 3.072 13.884 -4.454 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.740 12.838 -2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.720 11.703 -2.945 1.00 0.00 H new ATOM 0 HG LEU A 1 3.937 12.814 -1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.957 13.384 -2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.176 11.903 -2.987 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.990 13.434 -3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.604 15.170 -1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.547 15.339 -2.731 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.843 14.985 -1.136 1.00 0.00 H new ATOM 20 N LYS A 2 2.488 11.603 -5.563 1.00 0.00 N ATOM 21 CA LYS A 2 2.109 10.626 -6.570 1.00 0.00 C ATOM 22 C LYS A 2 2.428 9.221 -6.056 1.00 0.00 C ATOM 23 O LYS A 2 3.574 8.924 -5.722 1.00 0.00 O ATOM 24 CB LYS A 2 2.767 10.955 -7.911 1.00 0.00 C ATOM 25 CG LYS A 2 2.099 10.187 -9.053 1.00 0.00 C ATOM 26 CD LYS A 2 1.300 11.129 -9.954 1.00 0.00 C ATOM 27 CE LYS A 2 0.497 10.344 -10.994 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.090 11.261 -11.996 1.00 0.00 N ATOM 0 H LYS A 2 3.459 11.544 -5.256 1.00 0.00 H new ATOM 0 HA LYS A 2 1.035 10.663 -6.752 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.699 12.026 -8.100 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.827 10.705 -7.871 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.858 9.672 -9.642 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.439 9.422 -8.644 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.624 11.732 -9.347 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.978 11.818 -10.457 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.143 9.620 -11.490 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.295 9.780 -10.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.574 10.708 -12.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.774 11.892 -11.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.665 11.829 -12.431 1.00 0.00 H new ATOM 42 N CYS A 3 1.394 8.394 -6.009 1.00 0.00 N ATOM 43 CA CYS A 3 1.550 7.027 -5.542 1.00 0.00 C ATOM 44 C CYS A 3 0.826 6.099 -6.520 1.00 0.00 C ATOM 45 O CYS A 3 0.296 6.552 -7.534 1.00 0.00 O ATOM 46 CB CYS A 3 1.040 6.857 -4.110 1.00 0.00 C ATOM 47 SG CYS A 3 2.295 7.141 -2.809 1.00 0.00 S ATOM 0 H CYS A 3 0.445 8.644 -6.287 1.00 0.00 H new ATOM 0 HA CYS A 3 2.609 6.768 -5.514 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.210 7.545 -3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.643 5.848 -3.998 1.00 0.00 H new ATOM 52 N LYS A 4 0.827 4.818 -6.182 1.00 0.00 N ATOM 53 CA LYS A 4 0.177 3.823 -7.017 1.00 0.00 C ATOM 54 C LYS A 4 -1.118 3.364 -6.343 1.00 0.00 C ATOM 55 O LYS A 4 -1.326 3.615 -5.157 1.00 0.00 O ATOM 56 CB LYS A 4 1.142 2.680 -7.338 1.00 0.00 C ATOM 57 CG LYS A 4 2.130 3.087 -8.433 1.00 0.00 C ATOM 58 CD LYS A 4 1.534 2.856 -9.823 1.00 0.00 C ATOM 59 CE LYS A 4 2.561 3.158 -10.917 1.00 0.00 C ATOM 60 NZ LYS A 4 1.972 2.933 -12.256 1.00 0.00 N ATOM 0 H LYS A 4 1.268 4.446 -5.341 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.100 4.255 -7.979 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.688 2.397 -6.438 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.579 1.803 -7.659 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.394 4.138 -8.317 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.051 2.513 -8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.197 1.823 -9.911 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.658 3.490 -9.957 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.900 4.190 -10.831 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.437 2.523 -10.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.682 3.142 -12.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.670 1.941 -12.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.150 3.557 -12.383 1.00 0.00 H new ATOM 74 N LYS A 5 -1.953 2.700 -7.128 1.00 0.00 N ATOM 75 CA LYS A 5 -3.221 2.204 -6.621 1.00 0.00 C ATOM 76 C LYS A 5 -3.043 0.764 -6.135 1.00 0.00 C ATOM 77 O LYS A 5 -1.918 0.302 -5.953 1.00 0.00 O ATOM 78 CB LYS A 5 -4.319 2.365 -7.675 1.00 0.00 C ATOM 79 CG LYS A 5 -4.555 3.842 -7.999 1.00 0.00 C ATOM 80 CD LYS A 5 -6.047 4.133 -8.174 1.00 0.00 C ATOM 81 CE LYS A 5 -6.573 3.531 -9.479 1.00 0.00 C ATOM 82 NZ LYS A 5 -8.030 3.760 -9.604 1.00 0.00 N ATOM 0 H LYS A 5 -1.776 2.494 -8.111 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.545 2.793 -5.763 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.038 1.830 -8.582 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.244 1.916 -7.313 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.151 4.463 -7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.019 4.108 -8.910 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.603 3.723 -7.330 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.214 5.210 -8.173 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.054 3.977 -10.328 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.363 2.462 -9.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.371 3.346 -10.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.522 3.314 -8.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.222 4.782 -9.602 1.00 0.00 H new ATOM 96 N LEU A 6 -4.170 0.096 -5.938 1.00 0.00 N ATOM 97 CA LEU A 6 -4.153 -1.281 -5.476 1.00 0.00 C ATOM 98 C LEU A 6 -3.274 -2.116 -6.409 1.00 0.00 C ATOM 99 O LEU A 6 -2.479 -2.936 -5.950 1.00 0.00 O ATOM 100 CB LEU A 6 -5.579 -1.817 -5.333 1.00 0.00 C ATOM 101 CG LEU A 6 -6.409 -1.218 -4.195 1.00 0.00 C ATOM 102 CD1 LEU A 6 -6.987 0.141 -4.595 1.00 0.00 C ATOM 103 CD2 LEU A 6 -7.497 -2.192 -3.739 1.00 0.00 C ATOM 0 H LEU A 6 -5.101 0.483 -6.090 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.713 -1.343 -4.481 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.107 -1.645 -6.271 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.528 -2.896 -5.190 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.750 -1.050 -3.343 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.572 0.545 -3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.174 0.827 -4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.627 0.021 -5.469 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.072 -1.742 -2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.160 -2.415 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.035 -3.114 -3.387 1.00 0.00 H new ATOM 115 N VAL A 7 -3.445 -1.879 -7.701 1.00 0.00 N ATOM 116 CA VAL A 7 -2.677 -2.600 -8.702 1.00 0.00 C ATOM 117 C VAL A 7 -1.519 -1.721 -9.180 1.00 0.00 C ATOM 118 O VAL A 7 -1.701 -0.530 -9.428 1.00 0.00 O ATOM 119 CB VAL A 7 -3.594 -3.051 -9.841 1.00 0.00 C ATOM 120 CG1 VAL A 7 -2.796 -3.748 -10.945 1.00 0.00 C ATOM 121 CG2 VAL A 7 -4.712 -3.956 -9.318 1.00 0.00 C ATOM 0 H VAL A 7 -4.104 -1.198 -8.078 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.245 -3.504 -8.273 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.055 -2.162 -10.272 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.472 -4.058 -11.742 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.053 -3.059 -11.347 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.294 -4.624 -10.534 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.350 -4.263 -10.147 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.276 -4.839 -8.849 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.307 -3.412 -8.584 1.00 0.00 H new ATOM 131 N PRO A 8 -0.324 -2.359 -9.298 1.00 0.00 N ATOM 132 CA PRO A 8 0.863 -1.648 -9.742 1.00 0.00 C ATOM 133 C PRO A 8 0.814 -1.387 -11.249 1.00 0.00 C ATOM 134 O PRO A 8 1.679 -1.850 -11.991 1.00 0.00 O ATOM 135 CB PRO A 8 2.028 -2.532 -9.330 1.00 0.00 C ATOM 136 CG PRO A 8 1.439 -3.913 -9.091 1.00 0.00 C ATOM 137 CD PRO A 8 -0.072 -3.768 -9.014 1.00 0.00 C ATOM 0 HA PRO A 8 0.953 -0.659 -9.294 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.790 -2.562 -10.109 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.508 -2.151 -8.429 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.717 -4.591 -9.898 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.829 -4.340 -8.167 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.569 -4.413 -9.739 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.447 -4.047 -8.029 1.00 0.00 H new ATOM 145 N LEU A 9 -0.206 -0.645 -11.656 1.00 0.00 N ATOM 146 CA LEU A 9 -0.378 -0.317 -13.061 1.00 0.00 C ATOM 147 C LEU A 9 -0.907 1.114 -13.184 1.00 0.00 C ATOM 148 O LEU A 9 -0.400 1.899 -13.984 1.00 0.00 O ATOM 149 CB LEU A 9 -1.260 -1.360 -13.751 1.00 0.00 C ATOM 150 CG LEU A 9 -0.580 -2.684 -14.106 1.00 0.00 C ATOM 151 CD1 LEU A 9 -1.575 -3.844 -14.047 1.00 0.00 C ATOM 152 CD2 LEU A 9 0.117 -2.595 -15.465 1.00 0.00 C ATOM 0 H LEU A 9 -0.921 -0.262 -11.038 1.00 0.00 H new ATOM 0 HA LEU A 9 0.580 -0.350 -13.580 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.110 -1.573 -13.103 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.658 -0.922 -14.666 1.00 0.00 H new ATOM 0 HG LEU A 9 0.191 -2.883 -13.361 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.066 -4.773 -14.304 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.985 -3.921 -13.040 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.384 -3.666 -14.755 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.592 -3.549 -15.693 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.617 -2.362 -16.236 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.873 -1.811 -15.435 1.00 0.00 H new ATOM 164 N PHE A 10 -1.918 1.409 -12.381 1.00 0.00 N ATOM 165 CA PHE A 10 -2.520 2.731 -12.390 1.00 0.00 C ATOM 166 C PHE A 10 -1.992 3.582 -11.234 1.00 0.00 C ATOM 167 O PHE A 10 -1.745 3.070 -10.143 1.00 0.00 O ATOM 168 CB PHE A 10 -4.028 2.536 -12.218 1.00 0.00 C ATOM 169 CG PHE A 10 -4.735 2.007 -13.467 1.00 0.00 C ATOM 170 CD1 PHE A 10 -5.221 2.876 -14.393 1.00 0.00 C ATOM 171 CD2 PHE A 10 -4.876 0.667 -13.652 1.00 0.00 C ATOM 172 CE1 PHE A 10 -5.876 2.385 -15.553 1.00 0.00 C ATOM 173 CE2 PHE A 10 -5.531 0.176 -14.812 1.00 0.00 C ATOM 174 CZ PHE A 10 -6.018 1.045 -15.738 1.00 0.00 C ATOM 0 H PHE A 10 -2.336 0.755 -11.719 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.279 3.243 -13.321 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.203 1.844 -11.394 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.477 3.488 -11.935 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.109 3.940 -14.246 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.490 -0.023 -12.917 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.262 3.076 -16.289 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.643 -0.888 -14.959 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.517 0.671 -16.620 1.00 0.00 H new ATOM 184 N SER A 11 -1.835 4.868 -11.512 1.00 0.00 N ATOM 185 CA SER A 11 -1.341 5.795 -10.508 1.00 0.00 C ATOM 186 C SER A 11 -2.415 6.834 -10.181 1.00 0.00 C ATOM 187 O SER A 11 -3.245 7.162 -11.028 1.00 0.00 O ATOM 188 CB SER A 11 -0.060 6.487 -10.981 1.00 0.00 C ATOM 189 OG SER A 11 -0.127 6.853 -12.356 1.00 0.00 O ATOM 0 H SER A 11 -2.041 5.290 -12.418 1.00 0.00 H new ATOM 0 HA SER A 11 -1.106 5.229 -9.607 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.115 7.377 -10.377 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.790 5.823 -10.824 1.00 0.00 H new ATOM 0 HG SER A 11 0.708 7.293 -12.618 1.00 0.00 H new ATOM 195 N LYS A 12 -2.365 7.323 -8.951 1.00 0.00 N ATOM 196 CA LYS A 12 -3.324 8.318 -8.502 1.00 0.00 C ATOM 197 C LYS A 12 -2.577 9.481 -7.846 1.00 0.00 C ATOM 198 O LYS A 12 -1.523 9.285 -7.242 1.00 0.00 O ATOM 199 CB LYS A 12 -4.378 7.676 -7.597 1.00 0.00 C ATOM 200 CG LYS A 12 -5.363 8.724 -7.073 1.00 0.00 C ATOM 201 CD LYS A 12 -6.573 8.058 -6.416 1.00 0.00 C ATOM 202 CE LYS A 12 -7.680 7.800 -7.440 1.00 0.00 C ATOM 203 NZ LYS A 12 -8.738 6.946 -6.855 1.00 0.00 N ATOM 0 H LYS A 12 -1.675 7.049 -8.251 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.872 8.728 -9.350 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.919 6.908 -8.150 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.889 7.180 -6.759 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.863 9.370 -6.352 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.694 9.360 -7.894 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.270 7.117 -5.958 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.953 8.694 -5.617 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.109 8.747 -7.768 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.261 7.317 -8.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.482 6.781 -7.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.328 6.036 -6.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.149 7.421 -6.026 1.00 0.00 H new ATOM 217 N THR A 13 -3.151 10.667 -7.987 1.00 0.00 N ATOM 218 CA THR A 13 -2.552 11.861 -7.415 1.00 0.00 C ATOM 219 C THR A 13 -3.315 12.292 -6.161 1.00 0.00 C ATOM 220 O THR A 13 -4.522 12.527 -6.214 1.00 0.00 O ATOM 221 CB THR A 13 -2.513 12.936 -8.503 1.00 0.00 C ATOM 222 OG1 THR A 13 -1.846 12.305 -9.592 1.00 0.00 O ATOM 223 CG2 THR A 13 -1.599 14.107 -8.135 1.00 0.00 C ATOM 0 H THR A 13 -4.024 10.827 -8.489 1.00 0.00 H new ATOM 0 HA THR A 13 -1.530 11.673 -7.086 1.00 0.00 H new ATOM 0 HB THR A 13 -3.522 13.305 -8.685 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.328 12.494 -10.424 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.607 14.842 -8.940 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.956 14.572 -7.216 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.583 13.742 -7.986 1.00 0.00 H new ATOM 231 N CYS A 14 -2.580 12.384 -5.063 1.00 0.00 N ATOM 232 CA CYS A 14 -3.173 12.783 -3.797 1.00 0.00 C ATOM 233 C CYS A 14 -3.881 14.124 -4.000 1.00 0.00 C ATOM 234 O CYS A 14 -3.265 15.096 -4.435 1.00 0.00 O ATOM 235 CB CYS A 14 -2.129 12.853 -2.681 1.00 0.00 C ATOM 236 SG CYS A 14 -1.246 11.283 -2.358 1.00 0.00 S ATOM 0 H CYS A 14 -1.580 12.189 -5.023 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.899 12.034 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.397 13.620 -2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.620 13.173 -1.762 1.00 0.00 H new ATOM 241 N PRO A 15 -5.200 14.134 -3.667 1.00 0.00 N ATOM 242 CA PRO A 15 -5.999 15.339 -3.808 1.00 0.00 C ATOM 243 C PRO A 15 -5.676 16.344 -2.700 1.00 0.00 C ATOM 244 O PRO A 15 -4.819 16.088 -1.856 1.00 0.00 O ATOM 245 CB PRO A 15 -7.441 14.862 -3.775 1.00 0.00 C ATOM 246 CG PRO A 15 -7.407 13.475 -3.153 1.00 0.00 C ATOM 247 CD PRO A 15 -5.962 13.002 -3.149 1.00 0.00 C ATOM 0 HA PRO A 15 -5.792 15.874 -4.735 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.063 15.538 -3.188 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.865 14.830 -4.779 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.803 13.502 -2.138 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.033 12.786 -3.721 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.637 12.732 -2.144 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.833 12.118 -3.774 1.00 0.00 H new ATOM 255 N ALA A 16 -6.379 17.466 -2.740 1.00 0.00 N ATOM 256 CA ALA A 16 -6.178 18.510 -1.750 1.00 0.00 C ATOM 257 C ALA A 16 -6.533 17.968 -0.364 1.00 0.00 C ATOM 258 O ALA A 16 -7.586 17.359 -0.183 1.00 0.00 O ATOM 259 CB ALA A 16 -7.010 19.738 -2.126 1.00 0.00 C ATOM 0 H ALA A 16 -7.088 17.675 -3.442 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.133 18.819 -1.726 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.859 20.521 -1.383 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.699 20.102 -3.105 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.065 19.467 -2.158 1.00 0.00 H new ATOM 265 N GLY A 17 -5.634 18.210 0.579 1.00 0.00 N ATOM 266 CA GLY A 17 -5.839 17.753 1.943 1.00 0.00 C ATOM 267 C GLY A 17 -4.865 16.628 2.297 1.00 0.00 C ATOM 268 O GLY A 17 -4.356 16.571 3.416 1.00 0.00 O ATOM 0 H GLY A 17 -4.762 18.717 0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.705 18.586 2.633 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.864 17.402 2.063 1.00 0.00 H new ATOM 272 N LYS A 18 -4.635 15.759 1.323 1.00 0.00 N ATOM 273 CA LYS A 18 -3.731 14.639 1.518 1.00 0.00 C ATOM 274 C LYS A 18 -2.351 15.001 0.966 1.00 0.00 C ATOM 275 O LYS A 18 -2.239 15.530 -0.139 1.00 0.00 O ATOM 276 CB LYS A 18 -4.320 13.363 0.912 1.00 0.00 C ATOM 277 CG LYS A 18 -5.665 13.021 1.556 1.00 0.00 C ATOM 278 CD LYS A 18 -6.819 13.272 0.583 1.00 0.00 C ATOM 279 CE LYS A 18 -8.165 13.252 1.311 1.00 0.00 C ATOM 280 NZ LYS A 18 -9.274 13.465 0.355 1.00 0.00 N ATOM 0 H LYS A 18 -5.059 15.808 0.397 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.606 14.431 2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.450 13.493 -0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.625 12.535 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.668 11.976 1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.805 13.622 2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.682 14.235 0.091 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.813 12.512 -0.198 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.295 12.298 1.821 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.183 14.028 2.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.180 13.449 0.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.157 14.386 -0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.266 12.710 -0.360 1.00 0.00 H new ATOM 294 N ASN A 19 -1.333 14.700 1.760 1.00 0.00 N ATOM 295 CA ASN A 19 0.035 14.987 1.364 1.00 0.00 C ATOM 296 C ASN A 19 0.928 13.801 1.735 1.00 0.00 C ATOM 297 O ASN A 19 2.153 13.907 1.700 1.00 0.00 O ATOM 298 CB ASN A 19 0.569 16.225 2.087 1.00 0.00 C ATOM 299 CG ASN A 19 -0.153 17.489 1.616 1.00 0.00 C ATOM 300 OD1 ASN A 19 0.279 18.181 0.709 1.00 0.00 O ATOM 301 ND2 ASN A 19 -1.274 17.751 2.281 1.00 0.00 N ATOM 0 H ASN A 19 -1.429 14.260 2.675 1.00 0.00 H new ATOM 0 HA ASN A 19 0.045 15.165 0.289 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.439 16.107 3.163 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.639 16.324 1.905 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.829 18.573 2.042 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.579 17.130 3.030 1.00 0.00 H new ATOM 308 N LEU A 20 0.279 12.699 2.081 1.00 0.00 N ATOM 309 CA LEU A 20 0.999 11.494 2.458 1.00 0.00 C ATOM 310 C LEU A 20 0.428 10.302 1.688 1.00 0.00 C ATOM 311 O LEU A 20 -0.578 10.432 0.992 1.00 0.00 O ATOM 312 CB LEU A 20 0.980 11.311 3.977 1.00 0.00 C ATOM 313 CG LEU A 20 1.799 12.320 4.785 1.00 0.00 C ATOM 314 CD1 LEU A 20 1.380 12.314 6.256 1.00 0.00 C ATOM 315 CD2 LEU A 20 3.299 12.069 4.615 1.00 0.00 C ATOM 0 H LEU A 20 -0.737 12.615 2.108 1.00 0.00 H new ATOM 0 HA LEU A 20 2.051 11.577 2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.055 11.359 4.316 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.345 10.310 4.207 1.00 0.00 H new ATOM 0 HG LEU A 20 1.593 13.317 4.396 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.978 13.040 6.807 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.325 12.577 6.335 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.538 11.320 6.675 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.859 12.799 5.199 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.541 11.064 4.962 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.567 12.164 3.563 1.00 0.00 H new ATOM 327 N CYS A 21 1.095 9.167 1.838 1.00 0.00 N ATOM 328 CA CYS A 21 0.666 7.952 1.166 1.00 0.00 C ATOM 329 C CYS A 21 0.431 6.873 2.225 1.00 0.00 C ATOM 330 O CYS A 21 1.204 6.753 3.175 1.00 0.00 O ATOM 331 CB CYS A 21 1.678 7.504 0.109 1.00 0.00 C ATOM 332 SG CYS A 21 1.596 8.424 -1.471 1.00 0.00 S ATOM 0 H CYS A 21 1.930 9.063 2.415 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.264 8.139 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.682 7.606 0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.524 6.444 -0.095 1.00 0.00 H new ATOM 337 N TYR A 22 -0.638 6.117 2.026 1.00 0.00 N ATOM 338 CA TYR A 22 -0.984 5.052 2.953 1.00 0.00 C ATOM 339 C TYR A 22 -1.017 3.697 2.243 1.00 0.00 C ATOM 340 O TYR A 22 -1.379 3.615 1.070 1.00 0.00 O ATOM 341 CB TYR A 22 -2.388 5.380 3.466 1.00 0.00 C ATOM 342 CG TYR A 22 -3.514 4.766 2.632 1.00 0.00 C ATOM 343 CD1 TYR A 22 -3.702 3.399 2.626 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.342 5.580 1.886 1.00 0.00 C ATOM 345 CE1 TYR A 22 -4.762 2.821 1.840 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.402 5.003 1.101 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.560 3.652 1.117 1.00 0.00 C ATOM 348 OH TYR A 22 -6.561 3.107 0.376 1.00 0.00 O ATOM 0 H TYR A 22 -1.276 6.220 1.237 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.250 4.988 3.756 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.479 5.030 4.494 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.513 6.463 3.485 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.054 2.762 3.211 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.195 6.650 1.891 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.919 1.753 1.825 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.057 5.629 0.513 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.050 3.819 -0.087 1.00 0.00 H new ATOM 358 N LYS A 23 -0.633 2.668 2.984 1.00 0.00 N ATOM 359 CA LYS A 23 -0.614 1.320 2.440 1.00 0.00 C ATOM 360 C LYS A 23 -1.171 0.347 3.481 1.00 0.00 C ATOM 361 O LYS A 23 -0.699 0.309 4.616 1.00 0.00 O ATOM 362 CB LYS A 23 0.790 0.960 1.951 1.00 0.00 C ATOM 363 CG LYS A 23 1.667 0.476 3.109 1.00 0.00 C ATOM 364 CD LYS A 23 3.123 0.324 2.667 1.00 0.00 C ATOM 365 CE LYS A 23 3.882 -0.624 3.597 1.00 0.00 C ATOM 366 NZ LYS A 23 5.016 -1.254 2.884 1.00 0.00 N ATOM 0 H LYS A 23 -0.333 2.740 3.956 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.259 1.253 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.726 0.183 1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.249 1.830 1.481 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.606 1.183 3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.294 -0.479 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.159 -0.056 1.646 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.609 1.300 2.661 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.250 -0.075 4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.207 -1.394 3.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.737 -1.552 3.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.677 -2.084 2.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.432 -0.570 2.221 1.00 0.00 H new ATOM 380 N MET A 24 -2.168 -0.416 3.057 1.00 0.00 N ATOM 381 CA MET A 24 -2.795 -1.386 3.938 1.00 0.00 C ATOM 382 C MET A 24 -2.256 -2.794 3.675 1.00 0.00 C ATOM 383 O MET A 24 -2.206 -3.239 2.529 1.00 0.00 O ATOM 384 CB MET A 24 -4.309 -1.370 3.721 1.00 0.00 C ATOM 385 CG MET A 24 -5.041 -1.993 4.912 1.00 0.00 C ATOM 386 SD MET A 24 -6.537 -2.793 4.359 1.00 0.00 S ATOM 387 CE MET A 24 -7.659 -1.405 4.383 1.00 0.00 C ATOM 0 H MET A 24 -2.557 -0.382 2.115 1.00 0.00 H new ATOM 0 HA MET A 24 -2.564 -1.115 4.968 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.648 -0.344 3.577 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.555 -1.918 2.811 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.394 -2.716 5.409 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.280 -1.223 5.645 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.434 -1.551 3.631 1.00 0.00 H new ATOM 0 HE2 MET A 24 -8.120 -1.326 5.368 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.110 -0.489 4.165 1.00 0.00 H new ATOM 397 N PHE A 25 -1.868 -3.456 4.754 1.00 0.00 N ATOM 398 CA PHE A 25 -1.335 -4.804 4.655 1.00 0.00 C ATOM 399 C PHE A 25 -2.024 -5.741 5.649 1.00 0.00 C ATOM 400 O PHE A 25 -2.675 -5.286 6.588 1.00 0.00 O ATOM 401 CB PHE A 25 0.154 -4.723 4.996 1.00 0.00 C ATOM 402 CG PHE A 25 1.050 -4.397 3.799 1.00 0.00 C ATOM 403 CD1 PHE A 25 0.941 -3.193 3.176 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.956 -5.311 3.359 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.772 -2.890 2.065 1.00 0.00 C ATOM 406 CE2 PHE A 25 2.787 -5.009 2.248 1.00 0.00 C ATOM 407 CZ PHE A 25 2.678 -3.805 1.625 1.00 0.00 C ATOM 0 H PHE A 25 -1.912 -3.084 5.703 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.502 -5.197 3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.300 -3.963 5.763 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.470 -5.674 5.425 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.222 -2.467 3.526 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.043 -6.267 3.855 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.685 -1.934 1.570 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.506 -5.735 1.898 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.311 -3.575 0.781 1.00 0.00 H new ATOM 417 N MET A 26 -1.856 -7.033 5.409 1.00 0.00 N ATOM 418 CA MET A 26 -2.454 -8.038 6.272 1.00 0.00 C ATOM 419 C MET A 26 -1.398 -8.688 7.169 1.00 0.00 C ATOM 420 O MET A 26 -0.340 -9.097 6.693 1.00 0.00 O ATOM 421 CB MET A 26 -3.126 -9.112 5.415 1.00 0.00 C ATOM 422 CG MET A 26 -4.588 -8.756 5.137 1.00 0.00 C ATOM 423 SD MET A 26 -4.744 -7.002 4.844 1.00 0.00 S ATOM 424 CE MET A 26 -6.519 -6.866 4.718 1.00 0.00 C ATOM 0 H MET A 26 -1.315 -7.407 4.630 1.00 0.00 H new ATOM 0 HA MET A 26 -3.194 -7.551 6.907 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.589 -9.219 4.473 1.00 0.00 H new ATOM 0 HB3 MET A 26 -3.073 -10.074 5.924 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.948 -9.311 4.271 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.209 -9.048 5.983 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.792 -5.827 4.534 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.874 -7.486 3.895 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.977 -7.202 5.648 1.00 0.00 H new ATOM 434 N VAL A 27 -1.723 -8.762 8.452 1.00 0.00 N ATOM 435 CA VAL A 27 -0.816 -9.355 9.420 1.00 0.00 C ATOM 436 C VAL A 27 -0.685 -10.853 9.139 1.00 0.00 C ATOM 437 O VAL A 27 -1.236 -11.675 9.869 1.00 0.00 O ATOM 438 CB VAL A 27 -1.297 -9.052 10.841 1.00 0.00 C ATOM 439 CG1 VAL A 27 -1.373 -7.544 11.084 1.00 0.00 C ATOM 440 CG2 VAL A 27 -2.644 -9.722 11.117 1.00 0.00 C ATOM 0 H VAL A 27 -2.601 -8.421 8.843 1.00 0.00 H new ATOM 0 HA VAL A 27 0.179 -8.920 9.328 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.568 -9.466 11.538 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.717 -7.356 12.101 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.385 -7.103 10.948 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.071 -7.096 10.376 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.964 -9.491 12.133 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.386 -9.351 10.410 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.543 -10.802 11.005 1.00 0.00 H new ATOM 450 N ALA A 28 0.047 -11.163 8.079 1.00 0.00 N ATOM 451 CA ALA A 28 0.257 -12.548 7.693 1.00 0.00 C ATOM 452 C ALA A 28 1.314 -12.610 6.589 1.00 0.00 C ATOM 453 O ALA A 28 2.179 -13.484 6.602 1.00 0.00 O ATOM 454 CB ALA A 28 -1.075 -13.165 7.261 1.00 0.00 C ATOM 0 H ALA A 28 0.502 -10.478 7.475 1.00 0.00 H new ATOM 0 HA ALA A 28 0.627 -13.130 8.537 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.918 -14.204 6.971 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.782 -13.122 8.090 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.476 -12.609 6.414 1.00 0.00 H new ATOM 460 N ALA A 29 1.208 -11.672 5.659 1.00 0.00 N ATOM 461 CA ALA A 29 2.145 -11.609 4.550 1.00 0.00 C ATOM 462 C ALA A 29 2.775 -10.216 4.498 1.00 0.00 C ATOM 463 O ALA A 29 2.431 -9.407 3.637 1.00 0.00 O ATOM 464 CB ALA A 29 1.422 -11.971 3.251 1.00 0.00 C ATOM 0 H ALA A 29 0.488 -10.950 5.651 1.00 0.00 H new ATOM 0 HA ALA A 29 2.951 -12.330 4.687 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.124 -11.924 2.419 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.018 -12.980 3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.608 -11.267 3.079 1.00 0.00 H new ATOM 470 N PRO A 30 3.710 -9.972 5.454 1.00 0.00 N ATOM 471 CA PRO A 30 4.391 -8.690 5.526 1.00 0.00 C ATOM 472 C PRO A 30 5.440 -8.565 4.419 1.00 0.00 C ATOM 473 O PRO A 30 6.635 -8.482 4.698 1.00 0.00 O ATOM 474 CB PRO A 30 4.991 -8.641 6.921 1.00 0.00 C ATOM 475 CG PRO A 30 5.021 -10.079 7.413 1.00 0.00 C ATOM 476 CD PRO A 30 4.142 -10.906 6.490 1.00 0.00 C ATOM 0 HA PRO A 30 3.719 -7.847 5.367 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.994 -8.214 6.900 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.392 -8.015 7.582 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.042 -10.462 7.412 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.659 -10.139 8.439 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.694 -11.743 6.063 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.290 -11.325 7.025 1.00 0.00 H new ATOM 484 N HIS A 31 4.955 -8.555 3.186 1.00 0.00 N ATOM 485 CA HIS A 31 5.836 -8.441 2.036 1.00 0.00 C ATOM 486 C HIS A 31 5.045 -7.927 0.832 1.00 0.00 C ATOM 487 O HIS A 31 5.506 -7.042 0.113 1.00 0.00 O ATOM 488 CB HIS A 31 6.542 -9.770 1.759 1.00 0.00 C ATOM 489 CG HIS A 31 7.375 -9.771 0.500 1.00 0.00 C ATOM 490 ND1 HIS A 31 8.435 -8.903 0.301 1.00 0.00 N ATOM 491 CD2 HIS A 31 7.295 -10.544 -0.622 1.00 0.00 C ATOM 492 CE1 HIS A 31 8.960 -9.151 -0.890 1.00 0.00 C ATOM 493 NE2 HIS A 31 8.252 -10.167 -1.460 1.00 0.00 N ATOM 0 H HIS A 31 3.963 -8.624 2.958 1.00 0.00 H new ATOM 0 HA HIS A 31 6.622 -7.716 2.246 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.183 -10.013 2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.794 -10.559 1.688 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.575 -11.329 -0.798 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.801 -8.638 -1.332 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.429 -10.571 -2.380 1.00 0.00 H new ATOM 501 N VAL A 32 3.866 -8.504 0.650 1.00 0.00 N ATOM 502 CA VAL A 32 3.006 -8.116 -0.455 1.00 0.00 C ATOM 503 C VAL A 32 1.928 -7.158 0.056 1.00 0.00 C ATOM 504 O VAL A 32 1.290 -7.421 1.074 1.00 0.00 O ATOM 505 CB VAL A 32 2.427 -9.361 -1.131 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.540 -8.979 -2.317 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.541 -10.317 -1.564 1.00 0.00 C ATOM 0 H VAL A 32 3.486 -9.237 1.249 1.00 0.00 H new ATOM 0 HA VAL A 32 3.579 -7.586 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 32 1.805 -9.880 -0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.142 -9.882 -2.779 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.716 -8.356 -1.969 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.129 -8.427 -3.049 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.103 -11.194 -2.042 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.201 -9.811 -2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.114 -10.628 -0.690 1.00 0.00 H new ATOM 517 N PRO A 33 1.753 -6.036 -0.694 1.00 0.00 N ATOM 518 CA PRO A 33 0.764 -5.038 -0.327 1.00 0.00 C ATOM 519 C PRO A 33 -0.650 -5.520 -0.657 1.00 0.00 C ATOM 520 O PRO A 33 -0.830 -6.398 -1.500 1.00 0.00 O ATOM 521 CB PRO A 33 1.160 -3.789 -1.098 1.00 0.00 C ATOM 522 CG PRO A 33 2.073 -4.263 -2.218 1.00 0.00 C ATOM 523 CD PRO A 33 2.491 -5.691 -1.906 1.00 0.00 C ATOM 0 HA PRO A 33 0.745 -4.839 0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.282 -3.282 -1.498 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.672 -3.077 -0.451 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.556 -4.217 -3.177 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.948 -3.618 -2.296 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.243 -6.365 -2.726 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.567 -5.763 -1.749 1.00 0.00 H new ATOM 531 N VAL A 34 -1.618 -4.925 0.024 1.00 0.00 N ATOM 532 CA VAL A 34 -3.011 -5.283 -0.186 1.00 0.00 C ATOM 533 C VAL A 34 -3.714 -4.154 -0.942 1.00 0.00 C ATOM 534 O VAL A 34 -4.199 -4.355 -2.054 1.00 0.00 O ATOM 535 CB VAL A 34 -3.675 -5.610 1.153 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.102 -6.120 0.947 1.00 0.00 C ATOM 537 CG2 VAL A 34 -2.841 -6.618 1.947 1.00 0.00 C ATOM 0 H VAL A 34 -1.465 -4.197 0.722 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.087 -6.181 -0.799 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.729 -4.689 1.734 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.551 -6.345 1.914 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.692 -5.355 0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.081 -7.024 0.338 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.335 -6.833 2.894 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.740 -7.539 1.373 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.853 -6.201 2.140 1.00 0.00 H new ATOM 547 N LYS A 35 -3.748 -2.991 -0.308 1.00 0.00 N ATOM 548 CA LYS A 35 -4.384 -1.830 -0.907 1.00 0.00 C ATOM 549 C LYS A 35 -3.406 -0.654 -0.893 1.00 0.00 C ATOM 550 O LYS A 35 -2.444 -0.652 -0.127 1.00 0.00 O ATOM 551 CB LYS A 35 -5.715 -1.532 -0.214 1.00 0.00 C ATOM 552 CG LYS A 35 -6.645 -2.746 -0.265 1.00 0.00 C ATOM 553 CD LYS A 35 -7.242 -3.038 1.113 1.00 0.00 C ATOM 554 CE LYS A 35 -8.385 -4.050 1.011 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.639 -3.377 0.604 1.00 0.00 N ATOM 0 H LYS A 35 -3.345 -2.828 0.615 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.631 -2.026 -1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.534 -1.252 0.824 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.196 -0.680 -0.695 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.446 -2.565 -0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.093 -3.617 -0.618 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.467 -3.425 1.775 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.609 -2.113 1.558 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.130 -4.824 0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.527 -4.546 1.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.404 -4.078 0.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.890 -2.655 1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.505 -2.925 -0.323 1.00 0.00 H new ATOM 569 N ARG A 36 -3.687 0.318 -1.749 1.00 0.00 N ATOM 570 CA ARG A 36 -2.844 1.497 -1.845 1.00 0.00 C ATOM 571 C ARG A 36 -3.688 2.727 -2.187 1.00 0.00 C ATOM 572 O ARG A 36 -4.470 2.702 -3.136 1.00 0.00 O ATOM 573 CB ARG A 36 -1.762 1.316 -2.912 1.00 0.00 C ATOM 574 CG ARG A 36 -0.740 0.262 -2.483 1.00 0.00 C ATOM 575 CD ARG A 36 -1.226 -1.147 -2.829 1.00 0.00 C ATOM 576 NE ARG A 36 -0.455 -1.681 -3.974 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.403 -2.979 -4.304 1.00 0.00 C ATOM 578 NH1 ARG A 36 -1.076 -3.882 -3.579 1.00 0.00 N ATOM 579 NH2 ARG A 36 0.322 -3.373 -5.360 1.00 0.00 N ATOM 0 H ARG A 36 -4.487 0.313 -2.382 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.363 1.640 -0.877 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.222 1.019 -3.855 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.258 2.266 -3.088 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.213 0.453 -2.976 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.564 0.336 -1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.112 -1.802 -1.966 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.288 -1.125 -3.074 1.00 0.00 H new ATOM 0 HE ARG A 36 0.069 -1.020 -4.548 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.628 -3.582 -2.776 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.036 -4.870 -3.830 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.834 -2.685 -5.912 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.362 -4.361 -5.611 1.00 0.00 H new ATOM 593 N GLY A 37 -3.501 3.772 -1.396 1.00 0.00 N ATOM 594 CA GLY A 37 -4.235 5.009 -1.603 1.00 0.00 C ATOM 595 C GLY A 37 -3.522 6.188 -0.939 1.00 0.00 C ATOM 596 O GLY A 37 -2.447 6.024 -0.364 1.00 0.00 O ATOM 0 H GLY A 37 -2.851 3.788 -0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.341 5.199 -2.671 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.241 4.912 -1.195 1.00 0.00 H new ATOM 600 N CYS A 38 -4.150 7.351 -1.040 1.00 0.00 N ATOM 601 CA CYS A 38 -3.589 8.557 -0.456 1.00 0.00 C ATOM 602 C CYS A 38 -4.296 8.820 0.875 1.00 0.00 C ATOM 603 O CYS A 38 -5.411 8.349 1.094 1.00 0.00 O ATOM 604 CB CYS A 38 -3.700 9.751 -1.407 1.00 0.00 C ATOM 605 SG CYS A 38 -2.473 9.767 -2.764 1.00 0.00 S ATOM 0 H CYS A 38 -5.042 7.483 -1.518 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.523 8.416 -0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.700 9.761 -1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.594 10.669 -0.829 1.00 0.00 H new ATOM 610 N ILE A 39 -3.618 9.572 1.730 1.00 0.00 N ATOM 611 CA ILE A 39 -4.167 9.903 3.034 1.00 0.00 C ATOM 612 C ILE A 39 -3.611 11.254 3.489 1.00 0.00 C ATOM 613 O ILE A 39 -2.656 11.764 2.906 1.00 0.00 O ATOM 614 CB ILE A 39 -3.912 8.768 4.027 1.00 0.00 C ATOM 615 CG1 ILE A 39 -4.942 8.788 5.159 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.478 8.814 4.556 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.252 7.370 5.643 1.00 0.00 C ATOM 0 H ILE A 39 -2.694 9.961 1.545 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.250 10.007 2.975 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.030 7.821 3.501 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.564 9.385 5.989 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.858 9.267 4.813 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.323 7.996 5.260 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.780 8.714 3.725 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.307 9.765 5.061 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.986 7.412 6.447 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.653 6.783 4.817 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.338 6.903 6.010 1.00 0.00 H new ATOM 629 N ASP A 40 -4.233 11.795 4.526 1.00 0.00 N ATOM 630 CA ASP A 40 -3.812 13.077 5.066 1.00 0.00 C ATOM 631 C ASP A 40 -3.170 12.862 6.438 1.00 0.00 C ATOM 632 O ASP A 40 -2.013 13.220 6.649 1.00 0.00 O ATOM 633 CB ASP A 40 -5.005 14.018 5.244 1.00 0.00 C ATOM 634 CG ASP A 40 -4.783 15.163 6.235 1.00 0.00 C ATOM 635 OD1 ASP A 40 -3.769 15.873 6.064 1.00 0.00 O ATOM 636 OD2 ASP A 40 -5.634 15.301 7.140 1.00 0.00 O ATOM 0 H ASP A 40 -5.025 11.369 5.007 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.104 13.521 4.367 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.262 14.442 4.273 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.864 13.433 5.574 1.00 0.00 H new ATOM 641 N VAL A 41 -3.951 12.278 7.335 1.00 0.00 N ATOM 642 CA VAL A 41 -3.473 12.011 8.681 1.00 0.00 C ATOM 643 C VAL A 41 -3.179 10.516 8.826 1.00 0.00 C ATOM 644 O VAL A 41 -4.041 9.681 8.559 1.00 0.00 O ATOM 645 CB VAL A 41 -4.487 12.522 9.707 1.00 0.00 C ATOM 646 CG1 VAL A 41 -5.690 11.583 9.804 1.00 0.00 C ATOM 647 CG2 VAL A 41 -3.831 12.717 11.076 1.00 0.00 C ATOM 0 H VAL A 41 -4.911 11.982 7.156 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.542 12.546 8.869 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.847 13.493 9.367 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.395 11.970 10.540 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.180 11.517 8.832 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.354 10.592 10.109 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.573 13.081 11.787 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.429 11.766 11.426 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.023 13.443 10.992 1.00 0.00 H new ATOM 657 N CYS A 42 -1.957 10.225 9.249 1.00 0.00 N ATOM 658 CA CYS A 42 -1.538 8.846 9.432 1.00 0.00 C ATOM 659 C CYS A 42 -2.338 8.251 10.593 1.00 0.00 C ATOM 660 O CYS A 42 -2.184 8.672 11.738 1.00 0.00 O ATOM 661 CB CYS A 42 -0.030 8.739 9.666 1.00 0.00 C ATOM 662 SG CYS A 42 0.656 7.051 9.494 1.00 0.00 S ATOM 0 H CYS A 42 -1.244 10.921 9.470 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.740 8.279 8.523 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.480 9.397 8.962 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.195 9.107 10.667 1.00 0.00 H new ATOM 667 N PRO A 43 -3.198 7.255 10.248 1.00 0.00 N ATOM 668 CA PRO A 43 -4.023 6.599 11.248 1.00 0.00 C ATOM 669 C PRO A 43 -3.192 5.634 12.096 1.00 0.00 C ATOM 670 O PRO A 43 -1.985 5.508 11.897 1.00 0.00 O ATOM 671 CB PRO A 43 -5.119 5.902 10.458 1.00 0.00 C ATOM 672 CG PRO A 43 -4.607 5.806 9.030 1.00 0.00 C ATOM 673 CD PRO A 43 -3.408 6.731 8.901 1.00 0.00 C ATOM 0 HA PRO A 43 -4.451 7.299 11.966 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.326 4.913 10.866 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.051 6.466 10.502 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.325 4.780 8.794 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.387 6.092 8.325 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.530 6.193 8.544 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.602 7.534 8.189 1.00 0.00 H new ATOM 681 N LYS A 44 -3.872 4.976 13.024 1.00 0.00 N ATOM 682 CA LYS A 44 -3.212 4.026 13.903 1.00 0.00 C ATOM 683 C LYS A 44 -3.241 2.638 13.261 1.00 0.00 C ATOM 684 O LYS A 44 -3.885 2.440 12.232 1.00 0.00 O ATOM 685 CB LYS A 44 -3.832 4.070 15.301 1.00 0.00 C ATOM 686 CG LYS A 44 -2.798 3.712 16.371 1.00 0.00 C ATOM 687 CD LYS A 44 -3.138 4.378 17.706 1.00 0.00 C ATOM 688 CE LYS A 44 -2.072 4.069 18.759 1.00 0.00 C ATOM 689 NZ LYS A 44 -2.137 2.646 19.161 1.00 0.00 N ATOM 0 H LYS A 44 -4.873 5.082 13.186 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.164 4.294 14.035 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.231 5.066 15.495 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.670 3.375 15.353 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.761 2.630 16.499 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.807 4.028 16.045 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.217 5.456 17.569 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.110 4.029 18.054 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -1.083 4.296 18.361 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.218 4.706 19.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -1.515 2.488 19.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.115 2.402 19.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.826 2.047 18.370 1.00 0.00 H new ATOM 703 N SER A 45 -2.534 1.713 13.894 1.00 0.00 N ATOM 704 CA SER A 45 -2.471 0.350 13.397 1.00 0.00 C ATOM 705 C SER A 45 -3.234 -0.586 14.336 1.00 0.00 C ATOM 706 O SER A 45 -3.360 -0.308 15.528 1.00 0.00 O ATOM 707 CB SER A 45 -1.021 -0.116 13.248 1.00 0.00 C ATOM 708 OG SER A 45 -0.400 0.433 12.089 1.00 0.00 O ATOM 0 H SER A 45 -2.000 1.881 14.747 1.00 0.00 H new ATOM 0 HA SER A 45 -2.936 0.325 12.412 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.455 0.172 14.134 1.00 0.00 H new ATOM 0 HB3 SER A 45 -0.994 -1.204 13.193 1.00 0.00 H new ATOM 0 HG SER A 45 0.524 0.113 12.031 1.00 0.00 H new ATOM 714 N SER A 46 -3.725 -1.676 13.764 1.00 0.00 N ATOM 715 CA SER A 46 -4.473 -2.654 14.535 1.00 0.00 C ATOM 716 C SER A 46 -3.700 -3.973 14.599 1.00 0.00 C ATOM 717 O SER A 46 -2.605 -4.082 14.048 1.00 0.00 O ATOM 718 CB SER A 46 -5.862 -2.881 13.937 1.00 0.00 C ATOM 719 OG SER A 46 -5.832 -2.911 12.513 1.00 0.00 O ATOM 0 H SER A 46 -3.619 -1.903 12.775 1.00 0.00 H new ATOM 0 HA SER A 46 -4.601 -2.267 15.546 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.268 -3.821 14.311 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.533 -2.089 14.269 1.00 0.00 H new ATOM 0 HG SER A 46 -4.950 -3.214 12.211 1.00 0.00 H new ATOM 725 N LEU A 47 -4.299 -4.941 15.276 1.00 0.00 N ATOM 726 CA LEU A 47 -3.680 -6.248 15.418 1.00 0.00 C ATOM 727 C LEU A 47 -4.023 -7.106 14.199 1.00 0.00 C ATOM 728 O LEU A 47 -3.341 -8.089 13.915 1.00 0.00 O ATOM 729 CB LEU A 47 -4.078 -6.887 16.751 1.00 0.00 C ATOM 730 CG LEU A 47 -3.786 -6.060 18.005 1.00 0.00 C ATOM 731 CD1 LEU A 47 -4.356 -6.737 19.253 1.00 0.00 C ATOM 732 CD2 LEU A 47 -2.289 -5.777 18.139 1.00 0.00 C ATOM 0 H LEU A 47 -5.206 -4.847 15.732 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.594 -6.154 15.447 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -5.146 -7.103 16.723 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.562 -7.843 16.842 1.00 0.00 H new ATOM 0 HG LEU A 47 -4.287 -5.097 17.904 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -4.135 -6.129 20.130 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.436 -6.843 19.148 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.904 -7.722 19.371 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.109 -5.188 19.038 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.745 -6.719 18.208 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.944 -5.222 17.267 1.00 0.00 H new ATOM 744 N LEU A 48 -5.081 -6.702 13.510 1.00 0.00 N ATOM 745 CA LEU A 48 -5.522 -7.421 12.327 1.00 0.00 C ATOM 746 C LEU A 48 -4.820 -6.847 11.095 1.00 0.00 C ATOM 747 O LEU A 48 -4.038 -7.537 10.444 1.00 0.00 O ATOM 748 CB LEU A 48 -7.049 -7.404 12.229 1.00 0.00 C ATOM 749 CG LEU A 48 -7.646 -8.008 10.956 1.00 0.00 C ATOM 750 CD1 LEU A 48 -7.278 -9.488 10.826 1.00 0.00 C ATOM 751 CD2 LEU A 48 -9.159 -7.787 10.902 1.00 0.00 C ATOM 0 H LEU A 48 -5.645 -5.886 13.749 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.241 -8.472 12.393 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.454 -7.941 13.087 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.387 -6.371 12.310 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.214 -7.492 10.098 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.715 -9.893 9.913 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.194 -9.591 10.786 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.663 -10.036 11.686 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.558 -8.226 9.988 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.627 -8.260 11.766 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -9.371 -6.718 10.914 1.00 0.00 H new ATOM 763 N VAL A 49 -5.126 -5.589 10.811 1.00 0.00 N ATOM 764 CA VAL A 49 -4.535 -4.915 9.668 1.00 0.00 C ATOM 765 C VAL A 49 -3.472 -3.928 10.158 1.00 0.00 C ATOM 766 O VAL A 49 -3.499 -3.504 11.312 1.00 0.00 O ATOM 767 CB VAL A 49 -5.628 -4.249 8.830 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.013 -2.888 9.412 1.00 0.00 C ATOM 769 CG2 VAL A 49 -5.194 -4.118 7.369 1.00 0.00 C ATOM 0 H VAL A 49 -5.776 -5.019 11.353 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.037 -5.633 9.016 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.511 -4.888 8.862 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.792 -2.436 8.797 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.384 -3.019 10.429 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.138 -2.237 9.425 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.989 -3.642 6.795 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.290 -3.511 7.311 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.993 -5.108 6.959 1.00 0.00 H new ATOM 779 N LYS A 50 -2.562 -3.593 9.255 1.00 0.00 N ATOM 780 CA LYS A 50 -1.493 -2.664 9.581 1.00 0.00 C ATOM 781 C LYS A 50 -1.484 -1.525 8.559 1.00 0.00 C ATOM 782 O LYS A 50 -1.662 -1.757 7.364 1.00 0.00 O ATOM 783 CB LYS A 50 -0.157 -3.402 9.691 1.00 0.00 C ATOM 784 CG LYS A 50 0.322 -3.876 8.317 1.00 0.00 C ATOM 785 CD LYS A 50 1.497 -4.847 8.451 1.00 0.00 C ATOM 786 CE LYS A 50 2.814 -4.171 8.065 1.00 0.00 C ATOM 787 NZ LYS A 50 3.204 -3.174 9.088 1.00 0.00 N ATOM 0 H LYS A 50 -2.543 -3.948 8.299 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.664 -2.214 10.559 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.591 -2.744 10.134 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.264 -4.257 10.358 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.498 -4.363 7.790 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.622 -3.017 7.716 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.558 -5.211 9.477 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.330 -5.716 7.814 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.598 -4.921 7.962 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.709 -3.684 7.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.125 -2.761 8.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.487 -2.422 9.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.274 -3.638 10.016 1.00 0.00 H new ATOM 801 N TYR A 51 -1.274 -0.319 9.067 1.00 0.00 N ATOM 802 CA TYR A 51 -1.240 0.856 8.214 1.00 0.00 C ATOM 803 C TYR A 51 0.101 1.583 8.336 1.00 0.00 C ATOM 804 O TYR A 51 0.450 2.074 9.408 1.00 0.00 O ATOM 805 CB TYR A 51 -2.353 1.776 8.718 1.00 0.00 C ATOM 806 CG TYR A 51 -3.707 1.541 8.046 1.00 0.00 C ATOM 807 CD1 TYR A 51 -3.901 1.922 6.734 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.734 0.949 8.752 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.176 1.701 6.101 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.009 0.727 8.119 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.167 1.115 6.825 1.00 0.00 C ATOM 812 OH TYR A 51 -7.370 0.906 6.228 1.00 0.00 O ATOM 0 H TYR A 51 -1.126 -0.131 10.058 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.371 0.575 7.169 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.464 1.639 9.794 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.054 2.812 8.558 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.097 2.386 6.182 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.582 0.652 9.779 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.341 1.994 5.075 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.821 0.263 8.660 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.981 0.479 6.864 1.00 0.00 H new ATOM 822 N VAL A 52 0.817 1.629 7.222 1.00 0.00 N ATOM 823 CA VAL A 52 2.112 2.287 7.190 1.00 0.00 C ATOM 824 C VAL A 52 2.056 3.467 6.218 1.00 0.00 C ATOM 825 O VAL A 52 1.669 3.305 5.061 1.00 0.00 O ATOM 826 CB VAL A 52 3.205 1.276 6.841 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.562 1.966 6.689 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.272 0.159 7.884 1.00 0.00 C ATOM 0 H VAL A 52 0.524 1.221 6.334 1.00 0.00 H new ATOM 0 HA VAL A 52 2.361 2.687 8.173 1.00 0.00 H new ATOM 0 HB VAL A 52 2.950 0.824 5.882 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.321 1.225 6.441 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.506 2.708 5.893 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.827 2.458 7.625 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.057 -0.546 7.612 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.492 0.587 8.862 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.315 -0.361 7.922 1.00 0.00 H new ATOM 838 N CYS A 53 2.447 4.628 6.722 1.00 0.00 N ATOM 839 CA CYS A 53 2.446 5.834 5.912 1.00 0.00 C ATOM 840 C CYS A 53 3.898 6.219 5.622 1.00 0.00 C ATOM 841 O CYS A 53 4.811 5.788 6.325 1.00 0.00 O ATOM 842 CB CYS A 53 1.679 6.971 6.591 1.00 0.00 C ATOM 843 SG CYS A 53 0.262 6.435 7.618 1.00 0.00 S ATOM 0 H CYS A 53 2.767 4.759 7.682 1.00 0.00 H new ATOM 0 HA CYS A 53 1.927 5.644 4.973 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.371 7.534 7.217 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.315 7.654 5.824 1.00 0.00 H new ATOM 848 N CYS A 54 4.067 7.026 4.584 1.00 0.00 N ATOM 849 CA CYS A 54 5.392 7.473 4.192 1.00 0.00 C ATOM 850 C CYS A 54 5.242 8.749 3.360 1.00 0.00 C ATOM 851 O CYS A 54 4.229 8.941 2.690 1.00 0.00 O ATOM 852 CB CYS A 54 6.156 6.385 3.435 1.00 0.00 C ATOM 853 SG CYS A 54 5.101 5.204 2.517 1.00 0.00 S ATOM 0 H CYS A 54 3.308 7.381 4.003 1.00 0.00 H new ATOM 0 HA CYS A 54 5.984 7.688 5.082 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.839 6.862 2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.767 5.828 4.146 1.00 0.00 H new ATOM 858 N ASN A 55 6.266 9.587 3.431 1.00 0.00 N ATOM 859 CA ASN A 55 6.261 10.838 2.693 1.00 0.00 C ATOM 860 C ASN A 55 7.195 10.718 1.487 1.00 0.00 C ATOM 861 O ASN A 55 8.043 11.581 1.266 1.00 0.00 O ATOM 862 CB ASN A 55 6.759 11.993 3.563 1.00 0.00 C ATOM 863 CG ASN A 55 8.175 11.722 4.077 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.666 10.605 4.060 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.801 12.803 4.533 1.00 0.00 N ATOM 0 H ASN A 55 7.105 9.424 3.988 1.00 0.00 H new ATOM 0 HA ASN A 55 5.237 11.039 2.378 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.748 12.918 2.986 1.00 0.00 H new ATOM 0 HB3 ASN A 55 6.083 12.135 4.406 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.751 12.727 4.897 1.00 0.00 H new ATOM 0 HD22 ASN A 55 8.332 13.708 4.518 1.00 0.00 H new ATOM 872 N THR A 56 7.007 9.641 0.738 1.00 0.00 N ATOM 873 CA THR A 56 7.823 9.397 -0.439 1.00 0.00 C ATOM 874 C THR A 56 6.948 8.941 -1.608 1.00 0.00 C ATOM 875 O THR A 56 5.865 8.394 -1.402 1.00 0.00 O ATOM 876 CB THR A 56 8.908 8.386 -0.062 1.00 0.00 C ATOM 877 OG1 THR A 56 8.283 7.552 0.910 1.00 0.00 O ATOM 878 CG2 THR A 56 10.072 9.031 0.693 1.00 0.00 C ATOM 0 H THR A 56 6.302 8.928 0.924 1.00 0.00 H new ATOM 0 HA THR A 56 8.313 10.310 -0.777 1.00 0.00 H new ATOM 0 HB THR A 56 9.284 7.903 -0.964 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.916 6.866 1.208 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.814 8.270 0.937 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.530 9.798 0.069 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.702 9.485 1.612 1.00 0.00 H new ATOM 886 N ASP A 57 7.449 9.182 -2.811 1.00 0.00 N ATOM 887 CA ASP A 57 6.727 8.803 -4.013 1.00 0.00 C ATOM 888 C ASP A 57 6.801 7.285 -4.190 1.00 0.00 C ATOM 889 O ASP A 57 7.810 6.666 -3.855 1.00 0.00 O ATOM 890 CB ASP A 57 7.341 9.455 -5.253 1.00 0.00 C ATOM 891 CG ASP A 57 7.228 10.980 -5.306 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.194 11.454 -5.824 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.178 11.636 -4.828 1.00 0.00 O ATOM 0 H ASP A 57 8.347 9.636 -2.979 1.00 0.00 H new ATOM 0 HA ASP A 57 5.695 9.135 -3.905 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.395 9.182 -5.304 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.861 9.039 -6.139 1.00 0.00 H new ATOM 898 N LYS A 58 5.720 6.730 -4.718 1.00 0.00 N ATOM 899 CA LYS A 58 5.650 5.296 -4.944 1.00 0.00 C ATOM 900 C LYS A 58 6.193 4.563 -3.715 1.00 0.00 C ATOM 901 O LYS A 58 6.970 3.619 -3.844 1.00 0.00 O ATOM 902 CB LYS A 58 6.362 4.923 -6.246 1.00 0.00 C ATOM 903 CG LYS A 58 5.529 3.933 -7.062 1.00 0.00 C ATOM 904 CD LYS A 58 5.499 2.558 -6.392 1.00 0.00 C ATOM 905 CE LYS A 58 6.821 1.817 -6.602 1.00 0.00 C ATOM 906 NZ LYS A 58 6.720 0.426 -6.106 1.00 0.00 N ATOM 0 H LYS A 58 4.886 7.247 -4.996 1.00 0.00 H new ATOM 0 HA LYS A 58 4.614 4.981 -5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.545 5.822 -6.835 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.335 4.486 -6.020 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.512 4.311 -7.171 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.945 3.843 -8.066 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.308 2.673 -5.325 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.678 1.968 -6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.079 1.814 -7.661 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.624 2.338 -6.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.626 -0.063 -6.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.496 0.435 -5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.968 -0.073 -6.622 1.00 0.00 H new ATOM 920 N CYS A 59 5.761 5.027 -2.551 1.00 0.00 N ATOM 921 CA CYS A 59 6.194 4.427 -1.300 1.00 0.00 C ATOM 922 C CYS A 59 5.164 3.373 -0.891 1.00 0.00 C ATOM 923 O CYS A 59 5.523 2.317 -0.372 1.00 0.00 O ATOM 924 CB CYS A 59 6.398 5.480 -0.209 1.00 0.00 C ATOM 925 SG CYS A 59 4.871 5.985 0.665 1.00 0.00 S ATOM 0 H CYS A 59 5.116 5.811 -2.448 1.00 0.00 H new ATOM 0 HA CYS A 59 7.164 3.950 -1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.107 5.092 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.853 6.364 -0.657 1.00 0.00 H new ATOM 930 N ASN A 60 3.903 3.697 -1.139 1.00 0.00 N ATOM 931 CA ASN A 60 2.818 2.791 -0.803 1.00 0.00 C ATOM 932 C ASN A 60 2.644 1.770 -1.929 1.00 0.00 C ATOM 933 O ASN A 60 3.284 1.878 -2.973 1.00 0.00 O ATOM 934 CB ASN A 60 1.498 3.548 -0.643 1.00 0.00 C ATOM 935 CG ASN A 60 1.008 4.085 -1.989 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.724 4.106 -2.976 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.250 4.518 -1.973 1.00 0.00 N ATOM 0 H ASN A 60 3.609 4.574 -1.569 1.00 0.00 H new ATOM 0 HA ASN A 60 3.068 2.300 0.137 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.745 2.886 -0.215 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.631 4.374 0.056 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.670 4.896 -2.822 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.794 4.472 -1.112 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -0.447 -8.672 3.251 1.00 0.00 O HETATM 948 O HOH A 62 3.363 -11.337 10.296 1.00 0.00 O