USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 284 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 18 HIS :FLIP no HE2:sc= -7.43! C(o=-15!,f=-9.2!) USER MOD Set 1.2: A 35 HIS :FLIP no HD1:sc= -1.76 F(o=-10,f=-9.2) USER MOD Set 1.3: A 38 TYR OH : rot 180:sc= -0.0596 USER MOD Set 2.1: A 16 CYS SG : rot -84:sc= -14.8! USER MOD Set 2.2: A 32 CYS SG : rot 175:sc= -16.2! USER MOD Set 3.1: A 4 HIS : no HE2:sc= -0.842 K(o=-1.5,f=-4.5) USER MOD Set 3.2: A 26 GLN : amide:sc= -0.621 X(o=-1.5,f=-1.6!) USER MOD Single : A 6 ASN : amide:sc= -0.383 X(o=-0.38,f=-0.56) USER MOD Single : A 11 SER OG : rot 94:sc= -0.22 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.61 F(o=-1.4,f=-0.61) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0796 USER MOD Single : A 14 GLN : amide:sc= -3.72! C(o=-3.7!,f=-7.4!) USER MOD Single : A 20 THR OG1 : rot -85:sc= -1.1 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 0.639 14.653 4.457 1.00 0.00 N ATOM 45 CA HIS A 4 -0.521 13.820 4.192 1.00 0.00 C ATOM 46 C HIS A 4 -0.434 13.256 2.772 1.00 0.00 C ATOM 47 O HIS A 4 0.584 13.412 2.100 1.00 0.00 O ATOM 48 CB HIS A 4 -1.816 14.596 4.443 1.00 0.00 C ATOM 49 CG HIS A 4 -1.682 16.089 4.267 1.00 0.00 C ATOM 50 ND1 HIS A 4 -2.216 17.001 5.161 1.00 0.00 N ATOM 51 CD2 HIS A 4 -1.068 16.819 3.292 1.00 0.00 C ATOM 52 CE1 HIS A 4 -1.931 18.222 4.733 1.00 0.00 C ATOM 53 NE2 HIS A 4 -1.220 18.108 3.575 1.00 0.00 N ATOM 0 HA HIS A 4 -0.532 12.976 4.881 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.585 14.228 3.764 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.160 14.390 5.456 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -2.740 16.772 6.006 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.547 16.417 2.436 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.212 19.146 5.217 1.00 0.00 H new ATOM 61 N PHE A 5 -1.516 12.612 2.357 1.00 0.00 N ATOM 62 CA PHE A 5 -1.574 12.025 1.031 1.00 0.00 C ATOM 63 C PHE A 5 -2.913 12.329 0.355 1.00 0.00 C ATOM 64 O PHE A 5 -3.782 12.966 0.948 1.00 0.00 O ATOM 65 CB PHE A 5 -1.438 10.511 1.205 1.00 0.00 C ATOM 66 CG PHE A 5 -2.017 9.981 2.517 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.457 10.340 3.703 1.00 0.00 C ATOM 68 CD2 PHE A 5 -3.095 9.151 2.499 1.00 0.00 C ATOM 69 CE1 PHE A 5 -1.995 9.848 4.922 1.00 0.00 C ATOM 70 CE2 PHE A 5 -3.634 8.659 3.716 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.072 9.017 4.902 1.00 0.00 C ATOM 0 H PHE A 5 -2.359 12.485 2.917 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.780 12.436 0.408 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.936 10.014 0.373 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.383 10.243 1.151 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.602 11.000 3.718 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.541 8.866 1.557 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.550 10.133 5.864 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.490 8.001 3.701 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.481 8.641 5.828 1.00 0.00 H new ATOM 81 N ASN A 6 -3.037 11.860 -0.879 1.00 0.00 N ATOM 82 CA ASN A 6 -4.256 12.073 -1.642 1.00 0.00 C ATOM 83 C ASN A 6 -4.407 10.956 -2.676 1.00 0.00 C ATOM 84 O ASN A 6 -5.047 9.940 -2.408 1.00 0.00 O ATOM 85 CB ASN A 6 -4.210 13.407 -2.390 1.00 0.00 C ATOM 86 CG ASN A 6 -4.523 14.573 -1.451 1.00 0.00 C ATOM 87 OD1 ASN A 6 -3.714 15.458 -1.226 1.00 0.00 O ATOM 88 ND2 ASN A 6 -5.741 14.525 -0.917 1.00 0.00 N ATOM 0 H ASN A 6 -2.314 11.334 -1.369 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.094 12.078 -0.945 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.223 13.546 -2.832 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.928 13.393 -3.210 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.046 15.258 -0.277 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.369 13.755 -1.148 1.00 0.00 H new ATOM 95 N ASP A 7 -3.807 11.181 -3.835 1.00 0.00 N ATOM 96 CA ASP A 7 -3.868 10.205 -4.911 1.00 0.00 C ATOM 97 C ASP A 7 -3.007 8.994 -4.544 1.00 0.00 C ATOM 98 O ASP A 7 -1.784 9.040 -4.656 1.00 0.00 O ATOM 99 CB ASP A 7 -3.326 10.792 -6.216 1.00 0.00 C ATOM 100 CG ASP A 7 -3.486 12.306 -6.361 1.00 0.00 C ATOM 101 OD1 ASP A 7 -2.850 13.008 -5.485 1.00 0.00 O ATOM 102 OD2 ASP A 7 -4.183 12.791 -7.264 1.00 0.00 O ATOM 0 H ASP A 7 -3.276 12.024 -4.053 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.911 9.918 -5.049 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.267 10.545 -6.296 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.830 10.307 -7.052 1.00 0.00 H new ATOM 107 N CYS A 8 -3.682 7.939 -4.112 1.00 0.00 N ATOM 108 CA CYS A 8 -2.995 6.717 -3.728 1.00 0.00 C ATOM 109 C CYS A 8 -2.483 6.035 -4.998 1.00 0.00 C ATOM 110 O CYS A 8 -1.318 5.647 -5.072 1.00 0.00 O ATOM 111 CB CYS A 8 -3.899 5.794 -2.908 1.00 0.00 C ATOM 112 SG CYS A 8 -4.188 4.147 -3.650 1.00 0.00 S ATOM 0 H CYS A 8 -4.697 7.905 -4.019 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.151 6.958 -3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.458 5.660 -1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.861 6.286 -2.763 1.00 0.00 H new ATOM 117 N PRO A 9 -3.402 5.906 -5.992 1.00 0.00 N ATOM 118 CA PRO A 9 -3.056 5.277 -7.254 1.00 0.00 C ATOM 119 C PRO A 9 -2.204 6.211 -8.117 1.00 0.00 C ATOM 120 O PRO A 9 -2.567 7.366 -8.331 1.00 0.00 O ATOM 121 CB PRO A 9 -4.387 4.925 -7.898 1.00 0.00 C ATOM 122 CG PRO A 9 -5.429 5.781 -7.195 1.00 0.00 C ATOM 123 CD PRO A 9 -4.791 6.353 -5.939 1.00 0.00 C ATOM 0 HA PRO A 9 -2.443 4.385 -7.124 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.370 5.131 -8.968 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.609 3.864 -7.781 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.769 6.583 -7.850 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.305 5.184 -6.941 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.856 7.441 -5.922 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.290 5.989 -5.041 1.00 0.00 H new ATOM 131 N ASP A 10 -1.087 5.675 -8.588 1.00 0.00 N ATOM 132 CA ASP A 10 -0.181 6.445 -9.422 1.00 0.00 C ATOM 133 C ASP A 10 0.833 5.503 -10.072 1.00 0.00 C ATOM 134 O ASP A 10 1.996 5.862 -10.250 1.00 0.00 O ATOM 135 CB ASP A 10 0.593 7.472 -8.592 1.00 0.00 C ATOM 136 CG ASP A 10 -0.276 8.489 -7.849 1.00 0.00 C ATOM 137 OD1 ASP A 10 -0.810 8.056 -6.758 1.00 0.00 O ATOM 138 OD2 ASP A 10 -0.433 9.637 -8.290 1.00 0.00 O ATOM 0 H ASP A 10 -0.789 4.716 -8.407 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.775 6.963 -10.175 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.207 6.941 -7.865 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.274 8.011 -9.251 1.00 0.00 H new ATOM 143 N SER A 11 0.356 4.314 -10.410 1.00 0.00 N ATOM 144 CA SER A 11 1.206 3.317 -11.037 1.00 0.00 C ATOM 145 C SER A 11 1.905 2.476 -9.967 1.00 0.00 C ATOM 146 O SER A 11 2.007 1.257 -10.097 1.00 0.00 O ATOM 147 CB SER A 11 2.239 3.972 -11.955 1.00 0.00 C ATOM 148 OG SER A 11 1.705 5.104 -12.637 1.00 0.00 O ATOM 0 H SER A 11 -0.609 4.019 -10.261 1.00 0.00 H new ATOM 0 HA SER A 11 0.577 2.668 -11.647 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.104 4.278 -11.367 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.591 3.242 -12.684 1.00 0.00 H new ATOM 0 HG SER A 11 1.905 5.917 -12.128 1.00 0.00 H new ATOM 154 N HIS A 12 2.368 3.161 -8.931 1.00 0.00 N ATOM 155 CA HIS A 12 3.055 2.494 -7.839 1.00 0.00 C ATOM 156 C HIS A 12 2.054 1.657 -7.039 1.00 0.00 C ATOM 157 O HIS A 12 2.442 0.902 -6.148 1.00 0.00 O ATOM 158 CB HIS A 12 3.809 3.504 -6.973 1.00 0.00 C ATOM 159 CG HIS A 12 4.732 4.413 -7.751 1.00 0.00 C ATOM 160 ND1 HIS A 12 4.746 5.771 -7.879 1.00 0.00 N flip ATOM 161 CD2 HIS A 12 5.786 3.937 -8.511 1.00 0.00 C flip ATOM 162 CE1 HIS A 12 5.755 6.106 -8.673 1.00 0.00 C flip ATOM 163 NE2 HIS A 12 6.400 4.970 -9.067 1.00 0.00 N flip ATOM 0 H HIS A 12 2.280 4.172 -8.825 1.00 0.00 H new ATOM 0 HA HIS A 12 3.807 1.814 -8.239 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.086 4.114 -6.432 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.392 2.964 -6.227 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.061 2.899 -8.630 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.022 7.112 -8.960 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.213 4.925 -9.682 1.00 0.00 H new ATOM 171 N THR A 13 0.785 1.821 -7.384 1.00 0.00 N ATOM 172 CA THR A 13 -0.274 1.091 -6.709 1.00 0.00 C ATOM 173 C THR A 13 -0.109 -0.413 -6.929 1.00 0.00 C ATOM 174 O THR A 13 -0.778 -1.217 -6.282 1.00 0.00 O ATOM 175 CB THR A 13 -1.615 1.634 -7.207 1.00 0.00 C ATOM 176 OG1 THR A 13 -2.520 0.551 -7.018 1.00 0.00 O ATOM 177 CG2 THR A 13 -1.625 1.869 -8.719 1.00 0.00 C ATOM 0 H THR A 13 0.467 2.449 -8.122 1.00 0.00 H new ATOM 0 HA THR A 13 -0.228 1.237 -5.630 1.00 0.00 H new ATOM 0 HB THR A 13 -1.842 2.568 -6.693 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.415 0.817 -7.314 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.599 2.254 -9.021 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.852 2.592 -8.980 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.431 0.928 -9.235 1.00 0.00 H new ATOM 185 N GLN A 14 0.788 -0.750 -7.844 1.00 0.00 N ATOM 186 CA GLN A 14 1.050 -2.145 -8.157 1.00 0.00 C ATOM 187 C GLN A 14 1.921 -2.778 -7.070 1.00 0.00 C ATOM 188 O GLN A 14 2.287 -3.948 -7.167 1.00 0.00 O ATOM 189 CB GLN A 14 1.704 -2.284 -9.534 1.00 0.00 C ATOM 190 CG GLN A 14 2.068 -3.742 -9.823 1.00 0.00 C ATOM 191 CD GLN A 14 0.889 -4.671 -9.524 1.00 0.00 C ATOM 192 OE1 GLN A 14 0.422 -4.783 -8.402 1.00 0.00 O ATOM 193 NE2 GLN A 14 0.435 -5.328 -10.588 1.00 0.00 N ATOM 0 H GLN A 14 1.343 -0.081 -8.379 1.00 0.00 H new ATOM 0 HA GLN A 14 0.098 -2.676 -8.188 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.024 -1.916 -10.302 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.601 -1.666 -9.579 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.363 -3.847 -10.867 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.927 -4.033 -9.219 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.872 -5.188 -11.499 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.350 -5.972 -10.493 1.00 0.00 H new ATOM 202 N PHE A 15 2.227 -1.977 -6.060 1.00 0.00 N ATOM 203 CA PHE A 15 3.047 -2.445 -4.956 1.00 0.00 C ATOM 204 C PHE A 15 2.189 -3.114 -3.880 1.00 0.00 C ATOM 205 O PHE A 15 2.619 -3.254 -2.736 1.00 0.00 O ATOM 206 CB PHE A 15 3.731 -1.216 -4.355 1.00 0.00 C ATOM 207 CG PHE A 15 5.109 -0.917 -4.948 1.00 0.00 C ATOM 208 CD1 PHE A 15 5.212 -0.406 -6.205 1.00 0.00 C ATOM 209 CD2 PHE A 15 6.231 -1.165 -4.221 1.00 0.00 C ATOM 210 CE1 PHE A 15 6.491 -0.129 -6.755 1.00 0.00 C ATOM 211 CE2 PHE A 15 7.510 -0.888 -4.773 1.00 0.00 C ATOM 212 CZ PHE A 15 7.613 -0.375 -6.028 1.00 0.00 C ATOM 0 H PHE A 15 1.922 -1.007 -5.983 1.00 0.00 H new ATOM 0 HA PHE A 15 3.769 -3.179 -5.314 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.088 -0.348 -4.501 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.833 -1.360 -3.279 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.321 -0.211 -6.784 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.150 -1.572 -3.224 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.573 0.278 -7.752 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.401 -1.085 -4.196 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.586 -0.163 -6.447 1.00 0.00 H new ATOM 222 N CYS A 16 0.991 -3.510 -4.286 1.00 0.00 N ATOM 223 CA CYS A 16 0.069 -4.160 -3.371 1.00 0.00 C ATOM 224 C CYS A 16 -0.822 -5.106 -4.178 1.00 0.00 C ATOM 225 O CYS A 16 -1.374 -4.717 -5.207 1.00 0.00 O ATOM 226 CB CYS A 16 -0.751 -3.143 -2.575 1.00 0.00 C ATOM 227 SG CYS A 16 -0.968 -1.523 -3.396 1.00 0.00 S ATOM 0 H CYS A 16 0.638 -3.393 -5.236 1.00 0.00 H new ATOM 0 HA CYS A 16 0.630 -4.733 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.735 -3.568 -2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.269 -2.984 -1.610 1.00 0.00 H new ATOM 0 HG CYS A 16 0.064 -0.771 -3.152 1.00 0.00 H new ATOM 232 N PHE A 17 -0.937 -6.330 -3.682 1.00 0.00 N ATOM 233 CA PHE A 17 -1.751 -7.333 -4.345 1.00 0.00 C ATOM 234 C PHE A 17 -3.226 -7.179 -3.967 1.00 0.00 C ATOM 235 O PHE A 17 -4.104 -7.308 -4.818 1.00 0.00 O ATOM 236 CB PHE A 17 -1.254 -8.699 -3.868 1.00 0.00 C ATOM 237 CG PHE A 17 -1.750 -9.873 -4.715 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.398 -9.961 -6.026 1.00 0.00 C ATOM 239 CD2 PHE A 17 -2.542 -10.827 -4.158 1.00 0.00 C ATOM 240 CE1 PHE A 17 -1.858 -11.050 -6.813 1.00 0.00 C ATOM 241 CE2 PHE A 17 -3.002 -11.916 -4.945 1.00 0.00 C ATOM 242 CZ PHE A 17 -2.650 -12.005 -6.256 1.00 0.00 C ATOM 0 H PHE A 17 -0.479 -6.649 -2.828 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.668 -7.225 -5.426 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.164 -8.698 -3.870 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.571 -8.849 -2.836 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.769 -9.203 -6.468 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.821 -10.757 -3.117 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.579 -11.120 -7.854 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.632 -12.674 -4.502 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.999 -12.834 -6.854 1.00 0.00 H new ATOM 252 N HIS A 18 -3.450 -6.906 -2.691 1.00 0.00 N ATOM 253 CA HIS A 18 -4.804 -6.733 -2.189 1.00 0.00 C ATOM 254 C HIS A 18 -4.756 -6.207 -0.753 1.00 0.00 C ATOM 255 O HIS A 18 -4.938 -6.968 0.196 1.00 0.00 O ATOM 256 CB HIS A 18 -5.601 -8.031 -2.320 1.00 0.00 C ATOM 257 CG HIS A 18 -6.782 -8.124 -1.382 1.00 0.00 C ATOM 258 ND1 HIS A 18 -6.867 -8.573 -0.097 1.00 0.00 N flip ATOM 259 CD2 HIS A 18 -8.057 -7.726 -1.743 1.00 0.00 C flip ATOM 260 CE1 HIS A 18 -8.126 -8.454 0.306 1.00 0.00 C flip ATOM 261 NE2 HIS A 18 -8.866 -7.930 -0.713 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.718 -6.800 -1.989 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.328 -5.991 -2.792 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.957 -8.125 -3.346 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.936 -8.874 -2.135 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -6.094 -8.938 0.460 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.344 -7.318 -2.701 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.503 -8.727 1.281 1.00 0.00 H new ATOM 269 N GLY A 19 -4.511 -4.910 -0.640 1.00 0.00 N ATOM 270 CA GLY A 19 -4.436 -4.274 0.665 1.00 0.00 C ATOM 271 C GLY A 19 -4.689 -2.769 0.556 1.00 0.00 C ATOM 272 O GLY A 19 -5.144 -2.286 -0.479 1.00 0.00 O ATOM 0 H GLY A 19 -4.362 -4.282 -1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.170 -4.722 1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.454 -4.451 1.104 1.00 0.00 H new ATOM 276 N THR A 20 -4.383 -2.071 1.639 1.00 0.00 N ATOM 277 CA THR A 20 -4.571 -0.630 1.679 1.00 0.00 C ATOM 278 C THR A 20 -3.504 0.071 0.836 1.00 0.00 C ATOM 279 O THR A 20 -2.400 -0.448 0.669 1.00 0.00 O ATOM 280 CB THR A 20 -4.570 -0.193 3.145 1.00 0.00 C ATOM 281 OG1 THR A 20 -3.722 -1.140 3.789 1.00 0.00 O ATOM 282 CG2 THR A 20 -5.930 -0.394 3.817 1.00 0.00 C ATOM 0 H THR A 20 -4.006 -2.476 2.496 1.00 0.00 H new ATOM 0 HA THR A 20 -5.527 -0.344 1.240 1.00 0.00 H new ATOM 0 HB THR A 20 -4.284 0.857 3.210 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.243 -1.933 4.032 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.874 -0.068 4.856 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.685 0.192 3.293 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.201 -1.449 3.782 1.00 0.00 H new ATOM 290 N CYS A 21 -3.869 1.237 0.327 1.00 0.00 N ATOM 291 CA CYS A 21 -2.956 2.014 -0.495 1.00 0.00 C ATOM 292 C CYS A 21 -2.885 3.432 0.075 1.00 0.00 C ATOM 293 O CYS A 21 -3.897 3.986 0.499 1.00 0.00 O ATOM 294 CB CYS A 21 -3.379 2.012 -1.967 1.00 0.00 C ATOM 295 SG CYS A 21 -2.595 3.308 -2.992 1.00 0.00 S ATOM 0 H CYS A 21 -4.785 1.664 0.467 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.964 1.562 -0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.145 1.038 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.461 2.132 -2.020 1.00 0.00 H new ATOM 300 N ARG A 22 -1.678 3.979 0.066 1.00 0.00 N ATOM 301 CA ARG A 22 -1.460 5.321 0.577 1.00 0.00 C ATOM 302 C ARG A 22 -0.197 5.925 -0.040 1.00 0.00 C ATOM 303 O ARG A 22 0.900 5.404 0.149 1.00 0.00 O ATOM 304 CB ARG A 22 -1.324 5.315 2.100 1.00 0.00 C ATOM 305 CG ARG A 22 -2.116 4.160 2.717 1.00 0.00 C ATOM 306 CD ARG A 22 -1.844 4.051 4.219 1.00 0.00 C ATOM 307 NE ARG A 22 -3.108 3.786 4.943 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.171 3.301 6.202 1.00 0.00 C ATOM 309 NH1 ARG A 22 -3.202 1.994 6.383 1.00 0.00 N ATOM 310 NH2 ARG A 22 -3.203 4.141 7.259 1.00 0.00 N ATOM 0 H ARG A 22 -0.841 3.516 -0.288 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.326 5.925 0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.273 5.227 2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.681 6.262 2.504 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.182 4.313 2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.846 3.225 2.226 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.130 3.250 4.411 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.393 4.974 4.583 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.985 3.982 4.461 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.178 1.367 5.579 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.250 1.611 7.327 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.180 5.150 7.110 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.251 3.767 8.207 1.00 0.00 H new ATOM 320 N PHE A 23 -0.395 7.017 -0.764 1.00 0.00 N ATOM 321 CA PHE A 23 0.714 7.699 -1.409 1.00 0.00 C ATOM 322 C PHE A 23 0.904 9.105 -0.834 1.00 0.00 C ATOM 323 O PHE A 23 0.028 9.957 -0.969 1.00 0.00 O ATOM 324 CB PHE A 23 0.367 7.812 -2.895 1.00 0.00 C ATOM 325 CG PHE A 23 1.359 8.651 -3.703 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.537 8.107 -4.110 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.060 9.940 -4.017 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.457 8.886 -4.860 1.00 0.00 C ATOM 329 CE2 PHE A 23 1.980 10.719 -4.767 1.00 0.00 C ATOM 330 CZ PHE A 23 3.159 10.175 -5.174 1.00 0.00 C ATOM 0 H PHE A 23 -1.307 7.446 -0.918 1.00 0.00 H new ATOM 0 HA PHE A 23 1.637 7.142 -1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.320 6.811 -3.324 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.627 8.248 -2.993 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.773 7.082 -3.863 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.123 10.371 -3.696 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.394 8.455 -5.181 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.744 11.743 -5.015 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.858 10.767 -5.746 1.00 0.00 H new ATOM 340 N LEU A 24 2.053 9.302 -0.205 1.00 0.00 N ATOM 341 CA LEU A 24 2.368 10.588 0.391 1.00 0.00 C ATOM 342 C LEU A 24 2.727 11.583 -0.714 1.00 0.00 C ATOM 343 O LEU A 24 3.843 11.565 -1.233 1.00 0.00 O ATOM 344 CB LEU A 24 3.456 10.433 1.456 1.00 0.00 C ATOM 345 CG LEU A 24 3.145 11.040 2.826 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.014 10.278 3.519 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.404 11.111 3.693 1.00 0.00 C ATOM 0 H LEU A 24 2.777 8.592 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 24 1.499 10.989 0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.658 9.370 1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.373 10.887 1.079 1.00 0.00 H new ATOM 0 HG LEU A 24 2.799 12.063 2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.813 10.730 4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.115 10.323 2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.307 9.237 3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.155 11.546 4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.803 10.107 3.838 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.152 11.730 3.198 1.00 0.00 H new ATOM 359 N VAL A 25 1.761 12.428 -1.043 1.00 0.00 N ATOM 360 CA VAL A 25 1.961 13.428 -2.076 1.00 0.00 C ATOM 361 C VAL A 25 3.162 14.303 -1.709 1.00 0.00 C ATOM 362 O VAL A 25 4.275 14.063 -2.173 1.00 0.00 O ATOM 363 CB VAL A 25 0.676 14.233 -2.282 1.00 0.00 C ATOM 364 CG1 VAL A 25 -0.021 14.504 -0.947 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.961 15.538 -3.028 1.00 0.00 C ATOM 0 H VAL A 25 0.837 12.440 -0.611 1.00 0.00 H new ATOM 0 HA VAL A 25 2.186 12.951 -3.030 1.00 0.00 H new ATOM 0 HB VAL A 25 0.001 13.637 -2.896 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.931 15.078 -1.122 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.275 13.557 -0.470 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.646 15.071 -0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.031 16.091 -3.162 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.663 16.141 -2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.392 15.313 -4.003 1.00 0.00 H new ATOM 375 N GLN A 26 2.895 15.300 -0.877 1.00 0.00 N ATOM 376 CA GLN A 26 3.939 16.211 -0.442 1.00 0.00 C ATOM 377 C GLN A 26 5.267 15.466 -0.296 1.00 0.00 C ATOM 378 O GLN A 26 6.328 16.023 -0.568 1.00 0.00 O ATOM 379 CB GLN A 26 3.551 16.905 0.866 1.00 0.00 C ATOM 380 CG GLN A 26 2.106 17.402 0.816 1.00 0.00 C ATOM 381 CD GLN A 26 1.914 18.624 1.716 1.00 0.00 C ATOM 382 OE1 GLN A 26 2.820 19.068 2.404 1.00 0.00 O ATOM 383 NE2 GLN A 26 0.690 19.141 1.676 1.00 0.00 N ATOM 0 H GLN A 26 1.971 15.496 -0.493 1.00 0.00 H new ATOM 0 HA GLN A 26 4.061 16.983 -1.202 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.672 16.212 1.699 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.222 17.744 1.049 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.841 17.657 -0.210 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.433 16.605 1.131 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.022 18.721 1.079 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.463 19.958 2.243 1.00 0.00 H new ATOM 392 N GLU A 27 5.163 14.217 0.136 1.00 0.00 N ATOM 393 CA GLU A 27 6.343 13.390 0.322 1.00 0.00 C ATOM 394 C GLU A 27 6.317 12.203 -0.643 1.00 0.00 C ATOM 395 O GLU A 27 6.452 11.055 -0.225 1.00 0.00 O ATOM 396 CB GLU A 27 6.456 12.915 1.772 1.00 0.00 C ATOM 397 CG GLU A 27 6.940 14.045 2.683 1.00 0.00 C ATOM 398 CD GLU A 27 8.161 13.609 3.496 1.00 0.00 C ATOM 399 OE1 GLU A 27 8.189 12.485 4.018 1.00 0.00 O ATOM 400 OE2 GLU A 27 9.104 14.487 3.575 1.00 0.00 O ATOM 0 H GLU A 27 4.280 13.759 0.362 1.00 0.00 H new ATOM 0 HA GLU A 27 7.224 13.993 0.102 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.487 12.555 2.117 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.148 12.075 1.830 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.192 14.919 2.082 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.137 14.343 3.357 1.00 0.00 H new ATOM 407 N ASP A 28 6.142 12.522 -1.918 1.00 0.00 N ATOM 408 CA ASP A 28 6.096 11.496 -2.946 1.00 0.00 C ATOM 409 C ASP A 28 6.715 10.207 -2.402 1.00 0.00 C ATOM 410 O ASP A 28 7.934 10.038 -2.432 1.00 0.00 O ATOM 411 CB ASP A 28 6.893 11.919 -4.181 1.00 0.00 C ATOM 412 CG ASP A 28 6.047 12.343 -5.383 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.459 13.485 -5.261 1.00 0.00 O ATOM 414 OD2 ASP A 28 5.953 11.619 -6.385 1.00 0.00 O ATOM 0 H ASP A 28 6.031 13.476 -2.262 1.00 0.00 H new ATOM 0 HA ASP A 28 5.053 11.343 -3.224 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.547 12.746 -3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.535 11.091 -4.482 1.00 0.00 H new ATOM 419 N LYS A 29 5.848 9.330 -1.917 1.00 0.00 N ATOM 420 CA LYS A 29 6.295 8.062 -1.368 1.00 0.00 C ATOM 421 C LYS A 29 5.167 7.035 -1.485 1.00 0.00 C ATOM 422 O LYS A 29 4.267 6.998 -0.646 1.00 0.00 O ATOM 423 CB LYS A 29 6.811 8.249 0.060 1.00 0.00 C ATOM 424 CG LYS A 29 8.257 8.749 0.060 1.00 0.00 C ATOM 425 CD LYS A 29 8.999 8.283 1.314 1.00 0.00 C ATOM 426 CE LYS A 29 9.962 9.362 1.814 1.00 0.00 C ATOM 427 NZ LYS A 29 11.099 9.515 0.880 1.00 0.00 N ATOM 0 H LYS A 29 4.838 9.473 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 29 7.139 7.675 -1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.177 8.960 0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.749 7.304 0.599 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.772 8.383 -0.828 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.269 9.838 0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.281 8.041 2.097 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.552 7.370 1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.435 10.311 1.913 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.331 9.098 2.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.743 10.251 1.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.611 8.613 0.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.743 9.789 -0.058 1.00 0.00 H new ATOM 440 N PRO A 30 5.254 6.205 -2.558 1.00 0.00 N ATOM 441 CA PRO A 30 4.250 5.180 -2.796 1.00 0.00 C ATOM 442 C PRO A 30 4.427 4.007 -1.831 1.00 0.00 C ATOM 443 O PRO A 30 5.475 3.362 -1.817 1.00 0.00 O ATOM 444 CB PRO A 30 4.430 4.785 -4.252 1.00 0.00 C ATOM 445 CG PRO A 30 5.819 5.260 -4.646 1.00 0.00 C ATOM 446 CD PRO A 30 6.304 6.220 -3.572 1.00 0.00 C ATOM 0 HA PRO A 30 3.235 5.534 -2.616 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.336 3.706 -4.378 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.667 5.247 -4.879 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.500 4.414 -4.738 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.792 5.755 -5.617 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.260 5.899 -3.157 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.451 7.222 -3.974 1.00 0.00 H new ATOM 454 N ALA A 31 3.387 3.765 -1.045 1.00 0.00 N ATOM 455 CA ALA A 31 3.415 2.680 -0.080 1.00 0.00 C ATOM 456 C ALA A 31 1.981 2.243 0.231 1.00 0.00 C ATOM 457 O ALA A 31 1.187 3.030 0.745 1.00 0.00 O ATOM 458 CB ALA A 31 4.172 3.129 1.172 1.00 0.00 C ATOM 0 H ALA A 31 2.520 4.302 -1.058 1.00 0.00 H new ATOM 0 HA ALA A 31 3.942 1.817 -0.488 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.193 2.315 1.896 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.192 3.401 0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.671 3.992 1.611 1.00 0.00 H new ATOM 464 N CYS A 32 1.694 0.991 -0.093 1.00 0.00 N ATOM 465 CA CYS A 32 0.372 0.440 0.145 1.00 0.00 C ATOM 466 C CYS A 32 0.473 -0.581 1.279 1.00 0.00 C ATOM 467 O CYS A 32 1.312 -1.480 1.237 1.00 0.00 O ATOM 468 CB CYS A 32 -0.222 -0.173 -1.124 1.00 0.00 C ATOM 469 SG CYS A 32 1.008 -0.840 -2.304 1.00 0.00 S ATOM 0 H CYS A 32 2.356 0.342 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.310 1.239 0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.903 -0.975 -0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.818 0.585 -1.632 1.00 0.00 H new ATOM 0 HG CYS A 32 0.392 -1.431 -3.285 1.00 0.00 H new ATOM 474 N VAL A 33 -0.393 -0.408 2.268 1.00 0.00 N ATOM 475 CA VAL A 33 -0.411 -1.305 3.411 1.00 0.00 C ATOM 476 C VAL A 33 -1.202 -2.564 3.055 1.00 0.00 C ATOM 477 O VAL A 33 -1.936 -2.582 2.068 1.00 0.00 O ATOM 478 CB VAL A 33 -0.966 -0.577 4.638 1.00 0.00 C ATOM 479 CG1 VAL A 33 -1.275 -1.562 5.766 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.003 0.514 5.110 1.00 0.00 C ATOM 0 H VAL A 33 -1.086 0.339 2.301 1.00 0.00 H new ATOM 0 HA VAL A 33 0.601 -1.619 3.665 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.900 -0.096 4.349 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.668 -1.019 6.626 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.015 -2.286 5.425 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.362 -2.084 6.053 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.421 1.016 5.983 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.955 0.065 5.374 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.145 1.240 4.310 1.00 0.00 H new ATOM 490 N CYS A 34 -1.027 -3.587 3.878 1.00 0.00 N ATOM 491 CA CYS A 34 -1.716 -4.849 3.661 1.00 0.00 C ATOM 492 C CYS A 34 -3.218 -4.611 3.836 1.00 0.00 C ATOM 493 O CYS A 34 -3.697 -3.492 3.665 1.00 0.00 O ATOM 494 CB CYS A 34 -1.199 -5.943 4.596 1.00 0.00 C ATOM 495 SG CYS A 34 -1.251 -7.635 3.899 1.00 0.00 S ATOM 0 H CYS A 34 -0.418 -3.569 4.696 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.520 -5.205 2.650 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.170 -5.710 4.871 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.787 -5.925 5.514 1.00 0.00 H new ATOM 500 N HIS A 35 -3.918 -5.684 4.175 1.00 0.00 N ATOM 501 CA HIS A 35 -5.355 -5.606 4.375 1.00 0.00 C ATOM 502 C HIS A 35 -5.726 -6.280 5.698 1.00 0.00 C ATOM 503 O HIS A 35 -6.001 -5.603 6.687 1.00 0.00 O ATOM 504 CB HIS A 35 -6.103 -6.199 3.179 1.00 0.00 C ATOM 505 CG HIS A 35 -7.270 -5.363 2.708 1.00 0.00 C ATOM 506 ND1 HIS A 35 -8.440 -5.724 2.111 1.00 0.00 N flip ATOM 507 CD2 HIS A 35 -7.304 -3.985 2.835 1.00 0.00 C flip ATOM 508 CE1 HIS A 35 -9.153 -4.628 1.886 1.00 0.00 C flip ATOM 509 NE2 HIS A 35 -8.450 -3.548 2.334 1.00 0.00 N flip ATOM 0 H HIS A 35 -3.517 -6.611 4.316 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.660 -4.562 4.440 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.403 -6.326 2.353 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.465 -7.192 3.446 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.529 -3.371 3.269 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -10.129 -4.596 1.424 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.753 -2.575 2.291 1.00 0.00 H new ATOM 517 N SER A 36 -5.721 -7.605 5.673 1.00 0.00 N ATOM 518 CA SER A 36 -6.054 -8.377 6.857 1.00 0.00 C ATOM 519 C SER A 36 -6.473 -9.793 6.459 1.00 0.00 C ATOM 520 O SER A 36 -7.086 -9.992 5.411 1.00 0.00 O ATOM 521 CB SER A 36 -7.167 -7.701 7.661 1.00 0.00 C ATOM 522 OG SER A 36 -7.871 -8.627 8.482 1.00 0.00 O ATOM 0 H SER A 36 -5.491 -8.163 4.851 1.00 0.00 H new ATOM 0 HA SER A 36 -5.168 -8.432 7.489 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.738 -6.917 8.285 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.866 -7.218 6.978 1.00 0.00 H new ATOM 0 HG SER A 36 -8.572 -8.156 8.980 1.00 0.00 H new ATOM 528 N GLY A 37 -6.127 -10.742 7.316 1.00 0.00 N ATOM 529 CA GLY A 37 -6.459 -12.134 7.066 1.00 0.00 C ATOM 530 C GLY A 37 -5.817 -12.627 5.768 1.00 0.00 C ATOM 531 O GLY A 37 -6.208 -13.663 5.232 1.00 0.00 O ATOM 0 H GLY A 37 -5.620 -10.574 8.185 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.119 -12.748 7.900 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.541 -12.248 7.007 1.00 0.00 H new ATOM 535 N TYR A 38 -4.841 -11.861 5.301 1.00 0.00 N ATOM 536 CA TYR A 38 -4.141 -12.208 4.075 1.00 0.00 C ATOM 537 C TYR A 38 -2.742 -12.747 4.377 1.00 0.00 C ATOM 538 O TYR A 38 -2.420 -13.039 5.528 1.00 0.00 O ATOM 539 CB TYR A 38 -4.012 -10.906 3.282 1.00 0.00 C ATOM 540 CG TYR A 38 -4.663 -10.954 1.897 1.00 0.00 C ATOM 541 CD1 TYR A 38 -6.017 -11.192 1.780 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.896 -10.759 0.767 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.630 -11.237 0.477 1.00 0.00 C ATOM 544 CE2 TYR A 38 -4.509 -10.804 -0.535 1.00 0.00 C ATOM 545 CZ TYR A 38 -5.845 -11.040 -0.616 1.00 0.00 C ATOM 546 OH TYR A 38 -6.425 -11.083 -1.846 1.00 0.00 O ATOM 0 H TYR A 38 -4.519 -11.003 5.749 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.683 -12.980 3.528 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.463 -10.097 3.856 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.955 -10.665 3.167 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.617 -11.345 2.665 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.836 -10.573 0.859 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.689 -11.423 0.371 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.920 -10.654 -1.428 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.745 -10.924 -2.534 1.00 0.00 H new ATOM 556 N VAL A 39 -1.948 -12.865 3.322 1.00 0.00 N ATOM 557 CA VAL A 39 -0.591 -13.364 3.460 1.00 0.00 C ATOM 558 C VAL A 39 0.225 -12.959 2.231 1.00 0.00 C ATOM 559 O VAL A 39 -0.319 -12.414 1.273 1.00 0.00 O ATOM 560 CB VAL A 39 -0.611 -14.877 3.693 1.00 0.00 C ATOM 561 CG1 VAL A 39 -0.200 -15.217 5.127 1.00 0.00 C ATOM 562 CG2 VAL A 39 -1.984 -15.464 3.361 1.00 0.00 C ATOM 0 H VAL A 39 -2.219 -12.624 2.369 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.108 -12.921 4.331 1.00 0.00 H new ATOM 0 HB VAL A 39 0.118 -15.329 3.021 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.223 -16.298 5.265 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.809 -14.848 5.313 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.893 -14.747 5.825 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.971 -16.540 3.535 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.740 -15.003 3.996 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.220 -15.268 2.315 1.00 0.00 H new ATOM 572 N GLY A 40 1.518 -13.242 2.298 1.00 0.00 N ATOM 573 CA GLY A 40 2.414 -12.915 1.202 1.00 0.00 C ATOM 574 C GLY A 40 3.414 -11.834 1.616 1.00 0.00 C ATOM 575 O GLY A 40 3.187 -11.112 2.586 1.00 0.00 O ATOM 0 H GLY A 40 1.966 -13.694 3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.950 -13.810 0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.835 -12.571 0.345 1.00 0.00 H new ATOM 579 N ALA A 41 4.500 -11.757 0.861 1.00 0.00 N ATOM 580 CA ALA A 41 5.536 -10.776 1.138 1.00 0.00 C ATOM 581 C ALA A 41 4.920 -9.376 1.135 1.00 0.00 C ATOM 582 O ALA A 41 5.275 -8.536 1.959 1.00 0.00 O ATOM 583 CB ALA A 41 6.662 -10.920 0.112 1.00 0.00 C ATOM 0 H ALA A 41 4.685 -12.358 0.058 1.00 0.00 H new ATOM 0 HA ALA A 41 5.970 -10.943 2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.439 -10.184 0.319 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.085 -11.923 0.174 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.265 -10.756 -0.890 1.00 0.00 H new ATOM 589 N ARG A 42 4.006 -9.167 0.197 1.00 0.00 N ATOM 590 CA ARG A 42 3.338 -7.883 0.076 1.00 0.00 C ATOM 591 C ARG A 42 1.821 -8.064 0.162 1.00 0.00 C ATOM 592 O ARG A 42 1.064 -7.170 -0.212 1.00 0.00 O ATOM 593 CB ARG A 42 3.689 -7.202 -1.249 1.00 0.00 C ATOM 594 CG ARG A 42 4.169 -5.768 -1.018 1.00 0.00 C ATOM 595 CD ARG A 42 5.599 -5.579 -1.528 1.00 0.00 C ATOM 596 NE ARG A 42 5.755 -6.229 -2.848 1.00 0.00 N ATOM 597 CZ ARG A 42 5.628 -5.585 -4.028 1.00 0.00 C ATOM 598 NH1 ARG A 42 4.440 -5.136 -4.388 1.00 0.00 N ATOM 599 NH2 ARG A 42 6.700 -5.403 -4.828 1.00 0.00 N ATOM 0 H ARG A 42 3.713 -9.866 -0.486 1.00 0.00 H new ATOM 0 HA ARG A 42 3.680 -7.253 0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.465 -7.771 -1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.816 -7.196 -1.902 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.503 -5.071 -1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.124 -5.533 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.828 -4.516 -1.607 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.307 -6.006 -0.817 1.00 0.00 H new ATOM 0 HE ARG A 42 5.972 -7.225 -2.868 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.635 -5.278 -3.778 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.327 -4.647 -5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.615 -5.753 -4.543 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.595 -4.915 -5.718 1.00 0.00 H new ATOM 609 N CYS A 43 1.423 -9.227 0.658 1.00 0.00 N ATOM 610 CA CYS A 43 0.011 -9.536 0.798 1.00 0.00 C ATOM 611 C CYS A 43 -0.482 -10.139 -0.520 1.00 0.00 C ATOM 612 O CYS A 43 -1.622 -9.910 -0.923 1.00 0.00 O ATOM 613 CB CYS A 43 -0.802 -8.304 1.201 1.00 0.00 C ATOM 614 SG CYS A 43 -0.026 -7.261 2.488 1.00 0.00 S ATOM 0 H CYS A 43 2.054 -9.966 0.968 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.127 -10.259 1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.975 -7.694 0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.778 -8.631 1.558 1.00 0.00 H new ATOM 619 N GLU A 44 0.400 -10.897 -1.153 1.00 0.00 N ATOM 620 CA GLU A 44 0.069 -11.535 -2.417 1.00 0.00 C ATOM 621 C GLU A 44 -0.860 -12.727 -2.182 1.00 0.00 C ATOM 622 O GLU A 44 -1.780 -12.965 -2.963 1.00 0.00 O ATOM 623 CB GLU A 44 1.335 -11.963 -3.162 1.00 0.00 C ATOM 624 CG GLU A 44 2.289 -10.782 -3.350 1.00 0.00 C ATOM 625 CD GLU A 44 1.977 -10.025 -4.642 1.00 0.00 C ATOM 626 OE1 GLU A 44 1.093 -10.581 -5.399 1.00 0.00 O ATOM 627 OE2 GLU A 44 2.562 -8.961 -4.895 1.00 0.00 O ATOM 0 H GLU A 44 1.344 -11.084 -0.815 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.453 -10.811 -3.042 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.837 -12.755 -2.607 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.066 -12.376 -4.134 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.208 -10.105 -2.499 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.318 -11.141 -3.374 1.00 0.00 H new ATOM 634 N HIS A 45 -0.588 -13.445 -1.102 1.00 0.00 N ATOM 635 CA HIS A 45 -1.388 -14.607 -0.755 1.00 0.00 C ATOM 636 C HIS A 45 -2.564 -14.176 0.123 1.00 0.00 C ATOM 637 O HIS A 45 -2.546 -13.092 0.704 1.00 0.00 O ATOM 638 CB HIS A 45 -0.523 -15.686 -0.101 1.00 0.00 C ATOM 639 CG HIS A 45 0.039 -16.695 -1.073 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.616 -16.335 -2.278 1.00 0.00 N ATOM 641 CD2 HIS A 45 0.108 -18.057 -1.005 1.00 0.00 C ATOM 642 CE1 HIS A 45 1.010 -17.437 -2.900 1.00 0.00 C ATOM 643 NE2 HIS A 45 0.694 -18.503 -2.109 1.00 0.00 N ATOM 0 H HIS A 45 0.175 -13.244 -0.456 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.800 -15.053 -1.660 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.302 -15.206 0.426 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.118 -16.210 0.647 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.253 -18.668 -0.191 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.496 -17.483 -3.863 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.878 -19.482 -2.330 1.00 0.00 H new ATOM 651 N ALA A 46 -3.559 -15.049 0.194 1.00 0.00 N ATOM 652 CA ALA A 46 -4.741 -14.772 0.992 1.00 0.00 C ATOM 653 C ALA A 46 -4.985 -15.936 1.954 1.00 0.00 C ATOM 654 O ALA A 46 -5.446 -17.000 1.543 1.00 0.00 O ATOM 655 CB ALA A 46 -5.934 -14.520 0.068 1.00 0.00 C ATOM 0 H ALA A 46 -3.570 -15.948 -0.288 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.597 -13.873 1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -6.821 -14.312 0.667 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.722 -13.666 -0.575 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.110 -15.402 -0.547 1.00 0.00 H new ATOM 661 N ASP A 47 -4.667 -15.695 3.218 1.00 0.00 N ATOM 662 CA ASP A 47 -4.846 -16.711 4.241 1.00 0.00 C ATOM 663 C ASP A 47 -4.167 -18.006 3.793 1.00 0.00 C ATOM 664 O ASP A 47 -3.655 -18.089 2.677 1.00 0.00 O ATOM 665 CB ASP A 47 -6.329 -17.009 4.468 1.00 0.00 C ATOM 666 CG ASP A 47 -7.283 -16.322 3.488 1.00 0.00 C ATOM 667 OD1 ASP A 47 -7.426 -15.090 3.493 1.00 0.00 O ATOM 668 OD2 ASP A 47 -7.906 -17.117 2.686 1.00 0.00 O ATOM 0 H ASP A 47 -4.287 -14.811 3.556 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.407 -16.338 5.166 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.482 -18.086 4.406 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.594 -16.708 5.481 1.00 0.00 H new