USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 15 HIS : no HD1:sc= 0 X(o=-0.02,f=-0.024) USER MOD Set 1.2: A 22 TYR OH : rot 30:sc= -0.0196 USER MOD Single : A 1 GLU N :NH3+ -157:sc= -0.0861 (180deg=-0.398) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 162:sc= -0.0751 (180deg=-0.447) USER MOD Single : A 9 THR OG1 : rot 3:sc= 0.362 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -20:sc= 1.16 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.11) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 93:sc= 0.0843 USER MOD Single : A 34 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00299) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.367 -1.601 -2.445 1.00 0.00 N ATOM 2 CA GLU A 1 -5.068 -2.488 -3.403 1.00 0.00 C ATOM 3 C GLU A 1 -4.296 -2.355 -4.762 1.00 0.00 C ATOM 4 O GLU A 1 -4.710 -1.707 -5.695 1.00 0.00 O ATOM 5 CB GLU A 1 -6.566 -2.169 -3.348 1.00 0.00 C ATOM 6 CG GLU A 1 -7.485 -3.405 -3.578 1.00 0.00 C ATOM 7 CD GLU A 1 -8.938 -3.048 -3.829 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.253 -1.964 -4.349 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.818 -4.061 -3.573 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.559 -1.918 -1.473 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.343 -1.636 -2.625 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.706 -0.625 -2.564 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.053 -3.555 -3.183 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.799 -1.732 -2.377 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.794 -1.414 -4.100 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.108 -3.973 -4.428 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.426 -4.057 -2.707 1.00 0.00 H new ATOM 18 N LYS A 2 -3.170 -3.050 -4.868 1.00 0.00 N ATOM 19 CA LYS A 2 -2.207 -2.775 -5.954 1.00 0.00 C ATOM 20 C LYS A 2 -2.434 -3.647 -7.303 1.00 0.00 C ATOM 21 O LYS A 2 -1.714 -4.610 -7.540 1.00 0.00 O ATOM 22 CB LYS A 2 -0.775 -2.703 -5.320 1.00 0.00 C ATOM 23 CG LYS A 2 -0.004 -3.992 -4.874 1.00 0.00 C ATOM 24 CD LYS A 2 1.532 -4.034 -5.000 1.00 0.00 C ATOM 25 CE LYS A 2 2.305 -5.291 -4.568 1.00 0.00 C ATOM 26 NZ LYS A 2 3.763 -5.084 -4.841 1.00 0.00 N ATOM 0 H LYS A 2 -2.894 -3.798 -4.232 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.383 -1.796 -6.399 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.138 -2.187 -6.038 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.851 -2.061 -4.442 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.252 -4.177 -3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.403 -4.828 -5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.777 -3.846 -6.045 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.927 -3.197 -4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.144 -5.486 -3.508 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.940 -6.163 -5.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.294 -5.930 -4.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.906 -4.917 -5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.103 -4.261 -4.304 1.00 0.00 H new ATOM 39 N LYS A 3 -3.391 -3.287 -8.129 1.00 0.00 N ATOM 40 CA LYS A 3 -3.703 -3.980 -9.390 1.00 0.00 C ATOM 41 C LYS A 3 -2.675 -3.526 -10.561 1.00 0.00 C ATOM 42 O LYS A 3 -3.046 -2.825 -11.518 1.00 0.00 O ATOM 43 CB LYS A 3 -5.211 -3.825 -9.651 1.00 0.00 C ATOM 44 CG LYS A 3 -5.824 -4.786 -10.686 1.00 0.00 C ATOM 45 CD LYS A 3 -7.198 -4.516 -11.290 1.00 0.00 C ATOM 46 CE LYS A 3 -7.230 -3.210 -12.092 1.00 0.00 C ATOM 47 NZ LYS A 3 -6.248 -3.333 -13.248 1.00 0.00 N ATOM 0 H LYS A 3 -3.997 -2.486 -7.951 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.532 -5.056 -9.346 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.738 -3.958 -8.706 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.399 -2.803 -9.979 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.119 -4.855 -11.514 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.867 -5.771 -10.221 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.478 -5.346 -11.939 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.941 -4.470 -10.494 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.236 -3.020 -12.467 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.962 -2.367 -11.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.464 -2.612 -13.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.279 -3.192 -12.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.328 -4.279 -13.673 1.00 0.00 H new ATOM 60 N CYS A 4 -1.422 -3.942 -10.416 1.00 0.00 N ATOM 61 CA CYS A 4 -0.215 -3.474 -11.226 1.00 0.00 C ATOM 62 C CYS A 4 0.156 -4.331 -12.472 1.00 0.00 C ATOM 63 O CYS A 4 -0.503 -5.373 -12.589 1.00 0.00 O ATOM 64 CB CYS A 4 0.868 -3.279 -10.130 1.00 0.00 C ATOM 65 SG CYS A 4 0.534 -2.108 -8.835 1.00 0.00 S ATOM 0 H CYS A 4 -1.169 -4.639 -9.716 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.398 -2.551 -11.776 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.053 -4.248 -9.666 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.793 -2.979 -10.623 1.00 0.00 H new ATOM 70 N PRO A 5 1.107 -4.043 -13.428 1.00 0.00 N ATOM 71 CA PRO A 5 2.357 -3.140 -13.258 1.00 0.00 C ATOM 72 C PRO A 5 2.267 -1.554 -13.182 1.00 0.00 C ATOM 73 O PRO A 5 3.196 -0.959 -12.718 1.00 0.00 O ATOM 74 CB PRO A 5 3.257 -3.508 -14.473 1.00 0.00 C ATOM 75 CG PRO A 5 2.788 -4.961 -14.819 1.00 0.00 C ATOM 76 CD PRO A 5 1.281 -4.974 -14.588 1.00 0.00 C ATOM 0 HA PRO A 5 2.698 -3.355 -12.245 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.109 -2.824 -15.309 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.316 -3.474 -14.218 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.028 -5.214 -15.852 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.287 -5.695 -14.186 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.736 -4.630 -15.467 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.917 -5.976 -14.359 1.00 0.00 H new ATOM 84 N GLY A 6 1.179 -0.915 -13.737 1.00 0.00 N ATOM 85 CA GLY A 6 1.199 0.580 -13.700 1.00 0.00 C ATOM 86 C GLY A 6 0.024 1.184 -13.015 1.00 0.00 C ATOM 87 O GLY A 6 -0.990 1.276 -13.669 1.00 0.00 O ATOM 0 H GLY A 6 0.367 -1.356 -14.168 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.108 0.909 -13.197 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.245 0.958 -14.721 1.00 0.00 H new ATOM 91 N ARG A 7 0.155 1.629 -11.776 1.00 0.00 N ATOM 92 CA ARG A 7 -1.004 1.846 -10.851 1.00 0.00 C ATOM 93 C ARG A 7 -0.704 2.618 -9.559 1.00 0.00 C ATOM 94 O ARG A 7 0.133 2.202 -8.783 1.00 0.00 O ATOM 95 CB ARG A 7 -1.716 0.507 -10.541 1.00 0.00 C ATOM 96 CG ARG A 7 -2.825 0.389 -9.459 1.00 0.00 C ATOM 97 CD ARG A 7 -4.251 0.009 -9.955 1.00 0.00 C ATOM 98 NE ARG A 7 -5.020 -0.349 -8.697 1.00 0.00 N ATOM 99 CZ ARG A 7 -6.299 -0.494 -8.626 1.00 0.00 C ATOM 100 NH1 ARG A 7 -7.147 -0.350 -9.608 1.00 0.00 N ATOM 101 NH2 ARG A 7 -6.733 -0.844 -7.452 1.00 0.00 N ATOM 0 H ARG A 7 1.058 1.857 -11.360 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.669 2.508 -11.406 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.154 0.161 -11.477 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.937 -0.206 -10.271 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.509 -0.356 -8.729 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.890 1.342 -8.934 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.720 0.840 -10.482 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.217 -0.830 -10.649 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.483 -0.486 -7.841 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.812 -0.099 -10.538 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.144 -0.488 -9.445 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.075 -0.980 -6.685 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.732 -0.983 -7.298 1.00 0.00 H new ATOM 114 N CYS A 8 -1.399 3.744 -9.271 1.00 0.00 N ATOM 115 CA CYS A 8 -1.468 4.350 -7.866 1.00 0.00 C ATOM 116 C CYS A 8 -2.950 4.737 -7.411 1.00 0.00 C ATOM 117 O CYS A 8 -3.488 4.360 -6.351 1.00 0.00 O ATOM 118 CB CYS A 8 -0.345 5.385 -7.790 1.00 0.00 C ATOM 119 SG CYS A 8 0.033 5.765 -6.096 1.00 0.00 S ATOM 0 H CYS A 8 -1.926 4.268 -9.970 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.266 3.634 -7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.545 5.003 -8.291 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.642 6.293 -8.315 1.00 0.00 H new ATOM 124 N THR A 9 -3.687 5.338 -8.357 1.00 0.00 N ATOM 125 CA THR A 9 -4.980 4.714 -8.811 1.00 0.00 C ATOM 126 C THR A 9 -4.995 4.643 -10.375 1.00 0.00 C ATOM 127 O THR A 9 -4.580 3.649 -10.979 1.00 0.00 O ATOM 128 CB THR A 9 -6.345 5.222 -8.251 1.00 0.00 C ATOM 129 OG1 THR A 9 -6.349 5.235 -6.810 1.00 0.00 O ATOM 130 CG2 THR A 9 -7.560 4.376 -8.709 1.00 0.00 C ATOM 0 H THR A 9 -3.443 6.215 -8.817 1.00 0.00 H new ATOM 0 HA THR A 9 -4.944 3.735 -8.334 1.00 0.00 H new ATOM 0 HB THR A 9 -6.448 6.229 -8.655 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.467 4.965 -6.478 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.473 4.789 -8.280 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.628 4.396 -9.797 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.434 3.347 -8.372 1.00 0.00 H new ATOM 138 N LEU A 10 -4.987 5.842 -11.043 1.00 0.00 N ATOM 139 CA LEU A 10 -4.720 6.042 -12.460 1.00 0.00 C ATOM 140 C LEU A 10 -3.233 6.295 -12.874 1.00 0.00 C ATOM 141 O LEU A 10 -2.295 5.773 -12.365 1.00 0.00 O ATOM 142 CB LEU A 10 -5.843 6.838 -13.191 1.00 0.00 C ATOM 143 CG LEU A 10 -6.212 8.266 -12.814 1.00 0.00 C ATOM 144 CD1 LEU A 10 -5.055 9.208 -12.699 1.00 0.00 C ATOM 145 CD2 LEU A 10 -7.213 8.799 -13.843 1.00 0.00 C ATOM 0 H LEU A 10 -5.179 6.720 -10.561 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.807 5.050 -12.904 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.577 6.854 -14.248 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.754 6.246 -13.100 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.642 8.219 -11.813 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.418 10.199 -12.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.369 8.850 -11.931 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.534 9.262 -13.655 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.488 9.822 -13.587 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.760 8.782 -14.834 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.105 8.172 -13.841 1.00 0.00 H new ATOM 157 N LYS A 11 -3.061 6.949 -14.032 1.00 0.00 N ATOM 158 CA LYS A 11 -1.783 7.150 -14.826 1.00 0.00 C ATOM 159 C LYS A 11 -1.130 8.562 -14.619 1.00 0.00 C ATOM 160 O LYS A 11 -1.764 9.455 -14.060 1.00 0.00 O ATOM 161 CB LYS A 11 -1.973 6.957 -16.358 1.00 0.00 C ATOM 162 CG LYS A 11 -2.463 5.516 -16.694 1.00 0.00 C ATOM 163 CD LYS A 11 -2.947 5.362 -18.131 1.00 0.00 C ATOM 164 CE LYS A 11 -3.526 3.951 -18.443 1.00 0.00 C ATOM 165 NZ LYS A 11 -4.887 4.105 -18.901 1.00 0.00 N ATOM 0 H LYS A 11 -3.854 7.394 -14.495 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.125 6.377 -14.430 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.694 7.684 -16.731 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.031 7.151 -16.870 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.650 4.813 -16.515 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.272 5.248 -16.015 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.712 6.112 -18.331 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.118 5.564 -18.809 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.924 3.454 -19.204 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.495 3.323 -17.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.289 3.170 -19.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.453 4.565 -18.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.900 4.691 -19.760 1.00 0.00 H new ATOM 178 N CYS A 12 0.100 8.650 -15.106 1.00 0.00 N ATOM 179 CA CYS A 12 1.020 9.786 -14.731 1.00 0.00 C ATOM 180 C CYS A 12 0.780 11.325 -15.003 1.00 0.00 C ATOM 181 O CYS A 12 0.011 11.686 -15.950 1.00 0.00 O ATOM 182 CB CYS A 12 2.468 9.236 -14.960 1.00 0.00 C ATOM 183 SG CYS A 12 3.333 9.234 -13.367 1.00 0.00 S ATOM 0 H CYS A 12 0.506 7.975 -15.753 1.00 0.00 H new ATOM 0 HA CYS A 12 0.725 10.022 -13.708 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.431 8.228 -15.373 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.001 9.856 -15.681 1.00 0.00 H new ATOM 188 N GLY A 13 1.476 12.125 -14.197 1.00 0.00 N ATOM 189 CA GLY A 13 1.316 13.595 -14.277 1.00 0.00 C ATOM 190 C GLY A 13 2.608 14.356 -13.958 1.00 0.00 C ATOM 191 O GLY A 13 3.458 14.472 -14.819 1.00 0.00 O ATOM 0 H GLY A 13 2.142 11.802 -13.495 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.980 13.864 -15.278 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.536 13.908 -13.584 1.00 0.00 H new ATOM 195 N LYS A 14 2.630 14.990 -12.730 1.00 0.00 N ATOM 196 CA LYS A 14 3.550 16.147 -12.499 1.00 0.00 C ATOM 197 C LYS A 14 5.013 15.881 -12.380 1.00 0.00 C ATOM 198 O LYS A 14 5.747 16.422 -13.211 1.00 0.00 O ATOM 199 CB LYS A 14 2.907 16.976 -11.362 1.00 0.00 C ATOM 200 CG LYS A 14 1.593 17.809 -11.684 1.00 0.00 C ATOM 201 CD LYS A 14 1.299 18.863 -10.632 1.00 0.00 C ATOM 202 CE LYS A 14 -0.221 19.115 -10.569 1.00 0.00 C ATOM 203 NZ LYS A 14 -0.580 20.011 -9.459 1.00 0.00 N ATOM 0 H LYS A 14 2.051 14.730 -11.931 1.00 0.00 H new ATOM 0 HA LYS A 14 3.619 16.727 -13.419 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.675 16.294 -10.544 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.660 17.673 -10.993 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.701 18.291 -12.656 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.745 17.129 -11.759 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.665 18.534 -9.659 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.822 19.788 -10.873 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.557 19.550 -11.510 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.743 18.165 -10.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.610 20.156 -9.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.282 19.585 -8.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.102 20.926 -9.583 1.00 0.00 H new ATOM 216 N HIS A 15 5.549 14.895 -11.637 1.00 0.00 N ATOM 217 CA HIS A 15 6.946 14.390 -11.819 1.00 0.00 C ATOM 218 C HIS A 15 6.848 12.817 -11.803 1.00 0.00 C ATOM 219 O HIS A 15 6.674 12.180 -10.767 1.00 0.00 O ATOM 220 CB HIS A 15 8.047 14.969 -10.882 1.00 0.00 C ATOM 221 CG HIS A 15 9.478 14.865 -11.338 1.00 0.00 C ATOM 222 ND1 HIS A 15 10.189 15.934 -11.708 1.00 0.00 N ATOM 223 CD2 HIS A 15 10.352 13.726 -11.487 1.00 0.00 C ATOM 224 CE1 HIS A 15 11.419 15.398 -11.978 1.00 0.00 C ATOM 225 NE2 HIS A 15 11.623 14.073 -11.919 1.00 0.00 N ATOM 0 H HIS A 15 5.038 14.420 -10.893 1.00 0.00 H new ATOM 0 HA HIS A 15 7.321 14.765 -12.771 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.824 16.023 -10.713 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.965 14.468 -9.918 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.048 12.710 -11.283 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.238 16.051 -12.242 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.445 13.506 -12.125 1.00 0.00 H new ATOM 233 N GLU A 16 6.859 12.213 -12.985 1.00 0.00 N ATOM 234 CA GLU A 16 6.415 10.795 -13.260 1.00 0.00 C ATOM 235 C GLU A 16 7.360 9.726 -12.732 1.00 0.00 C ATOM 236 O GLU A 16 8.422 9.437 -13.320 1.00 0.00 O ATOM 237 CB GLU A 16 6.008 10.606 -14.764 1.00 0.00 C ATOM 238 CG GLU A 16 5.091 11.721 -15.276 1.00 0.00 C ATOM 239 CD GLU A 16 4.825 11.857 -16.702 1.00 0.00 C ATOM 240 OE1 GLU A 16 5.267 11.069 -17.543 1.00 0.00 O ATOM 241 OE2 GLU A 16 3.953 12.875 -16.934 1.00 0.00 O ATOM 0 H GLU A 16 7.183 12.688 -13.827 1.00 0.00 H new ATOM 0 HA GLU A 16 5.513 10.636 -12.669 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.908 10.572 -15.378 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.505 9.646 -14.882 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.129 11.602 -14.778 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.511 12.667 -14.934 1.00 0.00 H new ATOM 249 N ARG A 17 7.007 9.108 -11.572 1.00 0.00 N ATOM 250 CA ARG A 17 8.014 8.388 -10.740 1.00 0.00 C ATOM 251 C ARG A 17 7.545 6.895 -10.309 1.00 0.00 C ATOM 252 O ARG A 17 6.395 6.779 -9.907 1.00 0.00 O ATOM 253 CB ARG A 17 8.148 9.294 -9.515 1.00 0.00 C ATOM 254 CG ARG A 17 9.314 9.275 -8.522 1.00 0.00 C ATOM 255 CD ARG A 17 10.645 9.899 -8.805 1.00 0.00 C ATOM 256 NE ARG A 17 11.404 9.069 -9.827 1.00 0.00 N ATOM 257 CZ ARG A 17 12.249 9.520 -10.748 1.00 0.00 C ATOM 258 NH1 ARG A 17 12.658 10.788 -10.812 1.00 0.00 N ATOM 259 NH2 ARG A 17 12.671 8.576 -11.532 1.00 0.00 N ATOM 0 H ARG A 17 6.058 9.092 -11.198 1.00 0.00 H new ATOM 0 HA ARG A 17 8.946 8.223 -11.281 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.096 10.315 -9.893 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.249 9.127 -8.922 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.946 9.737 -7.606 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.508 8.227 -8.295 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.508 10.914 -9.179 1.00 0.00 H new ATOM 0 HD3 ARG A 17 11.223 9.974 -7.884 1.00 0.00 H new ATOM 0 HE ARG A 17 11.249 8.061 -9.804 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.320 11.468 -10.131 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.309 11.078 -11.542 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.347 7.618 -11.397 1.00 0.00 H new ATOM 0 HH22 ARG A 17 13.326 8.792 -12.283 1.00 0.00 H new ATOM 272 N PRO A 18 8.353 5.800 -10.251 1.00 0.00 N ATOM 273 CA PRO A 18 7.897 4.593 -9.480 1.00 0.00 C ATOM 274 C PRO A 18 7.806 4.968 -7.956 1.00 0.00 C ATOM 275 O PRO A 18 8.700 5.516 -7.399 1.00 0.00 O ATOM 276 CB PRO A 18 8.903 3.555 -9.905 1.00 0.00 C ATOM 277 CG PRO A 18 10.150 4.235 -10.438 1.00 0.00 C ATOM 278 CD PRO A 18 9.795 5.749 -10.592 1.00 0.00 C ATOM 0 HA PRO A 18 6.896 4.206 -9.671 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.159 2.916 -9.060 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.473 2.911 -10.672 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.988 4.100 -9.754 1.00 0.00 H new ATOM 0 HG3 PRO A 18 10.447 3.806 -11.395 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.389 6.371 -9.922 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.981 6.104 -11.606 1.00 0.00 H new ATOM 286 N THR A 19 6.709 4.575 -7.280 1.00 0.00 N ATOM 287 CA THR A 19 6.723 4.294 -5.820 1.00 0.00 C ATOM 288 C THR A 19 6.841 5.436 -4.780 1.00 0.00 C ATOM 289 O THR A 19 6.313 5.247 -3.691 1.00 0.00 O ATOM 290 CB THR A 19 7.408 2.950 -5.529 1.00 0.00 C ATOM 291 OG1 THR A 19 6.788 1.879 -6.274 1.00 0.00 O ATOM 292 CG2 THR A 19 7.540 2.539 -4.091 1.00 0.00 C ATOM 0 H THR A 19 5.797 4.443 -7.718 1.00 0.00 H new ATOM 0 HA THR A 19 5.667 4.188 -5.570 1.00 0.00 H new ATOM 0 HB THR A 19 8.431 3.132 -5.857 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.887 2.150 -6.548 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.041 1.573 -4.033 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.125 3.284 -3.552 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.550 2.461 -3.642 1.00 0.00 H new ATOM 300 N LEU A 20 7.502 6.545 -5.062 1.00 0.00 N ATOM 301 CA LEU A 20 7.605 7.702 -4.083 1.00 0.00 C ATOM 302 C LEU A 20 6.260 8.367 -3.852 1.00 0.00 C ATOM 303 O LEU A 20 5.593 8.639 -4.881 1.00 0.00 O ATOM 304 CB LEU A 20 8.666 8.773 -4.480 1.00 0.00 C ATOM 305 CG LEU A 20 10.158 8.481 -4.925 1.00 0.00 C ATOM 306 CD1 LEU A 20 10.895 9.816 -5.017 1.00 0.00 C ATOM 307 CD2 LEU A 20 10.961 7.535 -4.017 1.00 0.00 C ATOM 0 H LEU A 20 7.985 6.704 -5.946 1.00 0.00 H new ATOM 0 HA LEU A 20 7.946 7.249 -3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.220 9.341 -5.297 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.739 9.446 -3.626 1.00 0.00 H new ATOM 0 HG LEU A 20 10.084 7.960 -5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.927 9.642 -5.322 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.402 10.454 -5.751 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.883 10.306 -4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.966 7.410 -4.420 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.023 7.958 -3.014 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.465 6.566 -3.972 1.00 0.00 H new ATOM 319 N PRO A 21 5.851 8.834 -2.619 1.00 0.00 N ATOM 320 CA PRO A 21 4.621 9.675 -2.449 1.00 0.00 C ATOM 321 C PRO A 21 4.891 11.198 -2.667 1.00 0.00 C ATOM 322 O PRO A 21 5.333 11.944 -1.785 1.00 0.00 O ATOM 323 CB PRO A 21 4.231 9.337 -1.040 1.00 0.00 C ATOM 324 CG PRO A 21 5.540 9.003 -0.283 1.00 0.00 C ATOM 325 CD PRO A 21 6.450 8.389 -1.352 1.00 0.00 C ATOM 0 HA PRO A 21 3.839 9.473 -3.181 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.715 10.174 -0.570 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.546 8.489 -1.021 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.986 9.897 0.153 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.360 8.305 0.534 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.478 8.738 -1.251 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.474 7.302 -1.281 1.00 0.00 H new ATOM 333 N TYR A 22 4.652 11.750 -3.883 1.00 0.00 N ATOM 334 CA TYR A 22 5.594 12.792 -4.447 1.00 0.00 C ATOM 335 C TYR A 22 4.914 13.972 -5.238 1.00 0.00 C ATOM 336 O TYR A 22 4.552 14.987 -4.649 1.00 0.00 O ATOM 337 CB TYR A 22 6.565 11.925 -5.213 1.00 0.00 C ATOM 338 CG TYR A 22 7.629 12.562 -6.012 1.00 0.00 C ATOM 339 CD1 TYR A 22 8.806 12.870 -5.339 1.00 0.00 C ATOM 340 CD2 TYR A 22 7.575 12.528 -7.365 1.00 0.00 C ATOM 341 CE1 TYR A 22 9.954 13.185 -6.052 1.00 0.00 C ATOM 342 CE2 TYR A 22 8.734 12.813 -8.067 1.00 0.00 C ATOM 343 CZ TYR A 22 9.952 13.177 -7.420 1.00 0.00 C ATOM 344 OH TYR A 22 11.112 13.140 -8.150 1.00 0.00 O ATOM 0 H TYR A 22 3.859 11.516 -4.480 1.00 0.00 H new ATOM 0 HA TYR A 22 6.084 13.403 -3.689 1.00 0.00 H new ATOM 0 HB2 TYR A 22 7.047 11.261 -4.495 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.982 11.297 -5.886 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.827 12.864 -4.259 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.657 12.286 -7.880 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.859 13.439 -5.521 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.715 12.758 -9.145 1.00 0.00 H new ATOM 0 HH TYR A 22 11.802 12.662 -7.644 1.00 0.00 H new ATOM 354 N ASN A 23 4.776 13.823 -6.555 1.00 0.00 N ATOM 355 CA ASN A 23 4.415 14.879 -7.516 1.00 0.00 C ATOM 356 C ASN A 23 3.481 14.259 -8.623 1.00 0.00 C ATOM 357 O ASN A 23 2.365 14.706 -8.780 1.00 0.00 O ATOM 358 CB ASN A 23 5.707 15.594 -8.026 1.00 0.00 C ATOM 359 CG ASN A 23 6.740 16.297 -7.115 1.00 0.00 C ATOM 360 OD1 ASN A 23 7.973 16.095 -7.081 1.00 0.00 O ATOM 361 ND2 ASN A 23 6.257 17.287 -6.364 1.00 0.00 N ATOM 0 H ASN A 23 4.919 12.921 -7.009 1.00 0.00 H new ATOM 0 HA ASN A 23 3.830 15.676 -7.056 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.263 14.845 -8.590 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.373 16.347 -8.740 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.888 17.847 -5.790 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.256 17.485 -6.363 1.00 0.00 H new ATOM 368 N CYS A 24 3.954 13.165 -9.281 1.00 0.00 N ATOM 369 CA CYS A 24 3.048 12.071 -9.787 1.00 0.00 C ATOM 370 C CYS A 24 2.607 11.178 -8.505 1.00 0.00 C ATOM 371 O CYS A 24 2.668 11.659 -7.383 1.00 0.00 O ATOM 372 CB CYS A 24 3.693 11.454 -11.044 1.00 0.00 C ATOM 373 SG CYS A 24 2.494 10.372 -11.892 1.00 0.00 S ATOM 0 H CYS A 24 4.943 13.009 -9.476 1.00 0.00 H new ATOM 0 HA CYS A 24 2.078 12.363 -10.189 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.023 12.244 -11.719 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.578 10.882 -10.765 1.00 0.00 H new ATOM 378 N GLY A 25 2.208 9.858 -8.616 1.00 0.00 N ATOM 379 CA GLY A 25 1.363 9.200 -7.598 1.00 0.00 C ATOM 380 C GLY A 25 1.728 9.315 -6.076 1.00 0.00 C ATOM 381 O GLY A 25 2.890 9.081 -5.735 1.00 0.00 O ATOM 0 H GLY A 25 2.465 9.254 -9.397 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.351 9.587 -7.718 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.329 8.138 -7.843 1.00 0.00 H new ATOM 385 N LYS A 26 0.741 9.525 -5.267 1.00 0.00 N ATOM 386 CA LYS A 26 0.892 9.606 -3.794 1.00 0.00 C ATOM 387 C LYS A 26 0.389 8.337 -3.103 1.00 0.00 C ATOM 388 O LYS A 26 0.564 8.282 -1.897 1.00 0.00 O ATOM 389 CB LYS A 26 0.198 10.977 -3.362 1.00 0.00 C ATOM 390 CG LYS A 26 0.218 11.280 -1.806 1.00 0.00 C ATOM 391 CD LYS A 26 -0.271 12.666 -1.367 1.00 0.00 C ATOM 392 CE LYS A 26 -1.750 12.806 -1.514 1.00 0.00 C ATOM 393 NZ LYS A 26 -2.306 14.039 -0.906 1.00 0.00 N ATOM 0 H LYS A 26 -0.220 9.651 -5.585 1.00 0.00 H new ATOM 0 HA LYS A 26 1.932 9.636 -3.468 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.693 11.797 -3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.838 10.964 -3.701 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.394 10.529 -1.305 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.239 11.150 -1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.008 12.837 -0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.227 13.432 -1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.002 12.792 -2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.233 11.941 -1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.336 14.063 -1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.098 14.048 0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.874 14.872 -1.354 1.00 0.00 H new ATOM 406 N TYR A 27 -0.238 7.344 -3.725 1.00 0.00 N ATOM 407 CA TYR A 27 -1.391 6.599 -3.153 1.00 0.00 C ATOM 408 C TYR A 27 -0.871 5.068 -3.001 1.00 0.00 C ATOM 409 O TYR A 27 0.028 4.780 -2.214 1.00 0.00 O ATOM 410 CB TYR A 27 -2.694 6.854 -4.016 1.00 0.00 C ATOM 411 CG TYR A 27 -3.133 8.236 -4.433 1.00 0.00 C ATOM 412 CD1 TYR A 27 -3.934 9.004 -3.593 1.00 0.00 C ATOM 413 CD2 TYR A 27 -2.749 8.844 -5.650 1.00 0.00 C ATOM 414 CE1 TYR A 27 -4.279 10.314 -3.843 1.00 0.00 C ATOM 415 CE2 TYR A 27 -3.117 10.161 -5.920 1.00 0.00 C ATOM 416 CZ TYR A 27 -3.893 10.921 -5.012 1.00 0.00 C ATOM 417 OH TYR A 27 -4.212 12.251 -5.301 1.00 0.00 O ATOM 0 H TYR A 27 0.032 7.018 -4.653 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.713 6.930 -2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.580 6.274 -4.932 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.525 6.417 -3.463 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.308 8.545 -2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.170 8.287 -6.372 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.856 10.866 -3.116 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.801 10.614 -6.848 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.484 12.834 -5.002 1.00 0.00 H new ATOM 427 N ILE A 28 -1.222 4.090 -3.945 1.00 0.00 N ATOM 428 CA ILE A 28 -0.655 2.666 -3.863 1.00 0.00 C ATOM 429 C ILE A 28 0.395 2.356 -4.931 1.00 0.00 C ATOM 430 O ILE A 28 0.153 1.687 -5.951 1.00 0.00 O ATOM 431 CB ILE A 28 -1.767 1.466 -3.704 1.00 0.00 C ATOM 432 CG1 ILE A 28 -3.099 1.625 -4.557 1.00 0.00 C ATOM 433 CG2 ILE A 28 -2.269 1.430 -2.319 1.00 0.00 C ATOM 434 CD1 ILE A 28 -2.940 1.510 -6.122 1.00 0.00 C ATOM 0 H ILE A 28 -1.857 4.250 -4.727 1.00 0.00 H new ATOM 0 HA ILE A 28 -0.131 2.673 -2.907 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.218 0.586 -4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.809 0.867 -4.228 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -3.539 2.595 -4.327 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.006 0.633 -2.220 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.440 1.245 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.733 2.386 -2.075 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.913 1.635 -6.597 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.261 2.286 -6.477 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.536 0.530 -6.376 1.00 0.00 H new ATOM 446 N CYS A 29 1.588 2.958 -4.826 1.00 0.00 N ATOM 447 CA CYS A 29 2.293 3.387 -6.103 1.00 0.00 C ATOM 448 C CYS A 29 3.174 2.325 -6.791 1.00 0.00 C ATOM 449 O CYS A 29 4.294 2.057 -6.316 1.00 0.00 O ATOM 450 CB CYS A 29 3.068 4.684 -5.795 1.00 0.00 C ATOM 451 SG CYS A 29 1.980 6.096 -5.877 1.00 0.00 S ATOM 0 H CYS A 29 2.078 3.160 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 29 1.520 3.551 -6.854 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.516 4.620 -4.804 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.884 4.805 -6.507 1.00 0.00 H new ATOM 456 N CYS A 30 2.792 1.839 -8.010 1.00 0.00 N ATOM 457 CA CYS A 30 3.647 0.967 -8.847 1.00 0.00 C ATOM 458 C CYS A 30 4.645 1.684 -9.835 1.00 0.00 C ATOM 459 O CYS A 30 5.677 2.107 -9.316 1.00 0.00 O ATOM 460 CB CYS A 30 2.691 -0.003 -9.541 1.00 0.00 C ATOM 461 SG CYS A 30 2.330 -1.337 -8.284 1.00 0.00 S ATOM 0 H CYS A 30 1.886 2.045 -8.430 1.00 0.00 H new ATOM 0 HA CYS A 30 4.361 0.455 -8.202 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.776 0.502 -9.850 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.143 -0.423 -10.440 1.00 0.00 H new ATOM 466 N VAL A 31 4.413 1.842 -11.151 1.00 0.00 N ATOM 467 CA VAL A 31 5.302 2.586 -12.116 1.00 0.00 C ATOM 468 C VAL A 31 4.565 3.593 -13.018 1.00 0.00 C ATOM 469 O VAL A 31 4.880 4.792 -13.052 1.00 0.00 O ATOM 470 CB VAL A 31 6.631 1.874 -12.636 1.00 0.00 C ATOM 471 CG1 VAL A 31 6.444 0.534 -13.394 1.00 0.00 C ATOM 472 CG2 VAL A 31 7.662 2.903 -13.342 1.00 0.00 C ATOM 0 H VAL A 31 3.586 1.453 -11.603 1.00 0.00 H new ATOM 0 HA VAL A 31 5.859 3.264 -11.470 1.00 0.00 H new ATOM 0 HB VAL A 31 7.116 1.540 -11.719 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.418 0.148 -13.697 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.954 -0.188 -12.741 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.828 0.699 -14.278 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.547 2.360 -13.675 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.179 3.371 -14.200 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.956 3.672 -12.627 1.00 0.00 H new ATOM 482 N PRO A 32 3.523 3.227 -13.923 1.00 0.00 N ATOM 483 CA PRO A 32 2.444 4.231 -14.282 1.00 0.00 C ATOM 484 C PRO A 32 1.447 4.691 -13.163 1.00 0.00 C ATOM 485 O PRO A 32 0.210 4.535 -13.254 1.00 0.00 O ATOM 486 CB PRO A 32 1.857 3.599 -15.513 1.00 0.00 C ATOM 487 CG PRO A 32 2.948 2.770 -16.183 1.00 0.00 C ATOM 488 CD PRO A 32 3.827 2.240 -15.036 1.00 0.00 C ATOM 0 HA PRO A 32 2.844 5.231 -14.449 1.00 0.00 H new ATOM 0 HB2 PRO A 32 1.007 2.969 -15.250 1.00 0.00 H new ATOM 0 HB3 PRO A 32 1.487 4.365 -16.195 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.519 1.950 -16.759 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.531 3.376 -16.876 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.564 1.219 -14.759 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.884 2.236 -15.301 1.00 0.00 H new ATOM 496 N VAL A 33 2.018 5.311 -12.115 1.00 0.00 N ATOM 497 CA VAL A 33 1.322 5.984 -10.972 1.00 0.00 C ATOM 498 C VAL A 33 0.389 7.274 -11.162 1.00 0.00 C ATOM 499 O VAL A 33 0.797 8.137 -11.949 1.00 0.00 O ATOM 500 CB VAL A 33 2.369 6.288 -9.827 1.00 0.00 C ATOM 501 CG1 VAL A 33 3.171 5.043 -9.474 1.00 0.00 C ATOM 502 CG2 VAL A 33 3.424 7.371 -10.153 1.00 0.00 C ATOM 0 H VAL A 33 3.033 5.366 -12.025 1.00 0.00 H new ATOM 0 HA VAL A 33 0.569 5.227 -10.754 1.00 0.00 H new ATOM 0 HB VAL A 33 1.737 6.646 -9.014 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.883 5.281 -8.684 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.495 4.260 -9.130 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.710 4.695 -10.355 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.090 7.499 -9.300 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.004 7.064 -11.023 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.922 8.315 -10.366 1.00 0.00 H new ATOM 512 N LYS A 34 -0.799 7.392 -10.607 1.00 0.00 N ATOM 513 CA LYS A 34 -1.606 8.725 -10.504 1.00 0.00 C ATOM 514 C LYS A 34 -0.852 10.117 -10.176 1.00 0.00 C ATOM 515 O LYS A 34 -0.046 10.525 -10.950 1.00 0.00 O ATOM 516 CB LYS A 34 -2.785 8.315 -9.585 1.00 0.00 C ATOM 517 CG LYS A 34 -3.899 9.415 -9.396 1.00 0.00 C ATOM 518 CD LYS A 34 -5.224 8.781 -8.857 1.00 0.00 C ATOM 519 CE LYS A 34 -6.283 9.853 -8.706 1.00 0.00 C ATOM 520 NZ LYS A 34 -7.509 9.003 -8.480 1.00 0.00 N ATOM 0 H LYS A 34 -1.289 6.598 -10.194 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.907 9.073 -11.492 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.248 7.417 -9.993 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.387 8.051 -8.605 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.548 10.178 -8.702 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.090 9.912 -10.347 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.572 8.007 -9.541 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.042 8.299 -7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.081 10.519 -7.867 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.370 10.477 -9.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.336 9.617 -8.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.667 8.394 -9.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.370 8.411 -7.636 1.00 0.00 H new ATOM 533 N VAL A 35 -1.063 10.891 -9.062 1.00 0.00 N ATOM 534 CA VAL A 35 -0.654 12.369 -8.967 1.00 0.00 C ATOM 535 C VAL A 35 -0.312 12.813 -7.498 1.00 0.00 C ATOM 536 O VAL A 35 -0.847 12.168 -6.605 1.00 0.00 O ATOM 537 CB VAL A 35 -1.614 13.378 -9.746 1.00 0.00 C ATOM 538 CG1 VAL A 35 -1.873 13.033 -11.268 1.00 0.00 C ATOM 539 CG2 VAL A 35 -2.936 13.644 -8.973 1.00 0.00 C ATOM 0 H VAL A 35 -1.508 10.537 -8.216 1.00 0.00 H new ATOM 0 HA VAL A 35 0.283 12.437 -9.521 1.00 0.00 H new ATOM 0 HB VAL A 35 -1.048 14.309 -9.778 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.537 13.780 -11.703 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.926 13.032 -11.807 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.335 12.049 -11.344 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.557 14.336 -9.542 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.472 12.705 -8.835 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.707 14.078 -7.999 1.00 0.00 H new ATOM 549 N LYS A 36 0.179 14.042 -7.241 1.00 0.00 N ATOM 550 CA LYS A 36 0.046 14.555 -5.829 1.00 0.00 C ATOM 551 C LYS A 36 -1.433 15.008 -5.564 1.00 0.00 C ATOM 552 O LYS A 36 -2.054 15.862 -6.154 1.00 0.00 O ATOM 553 CB LYS A 36 1.075 15.607 -5.587 1.00 0.00 C ATOM 554 CG LYS A 36 0.917 16.897 -6.477 1.00 0.00 C ATOM 555 CD LYS A 36 2.002 17.998 -6.297 1.00 0.00 C ATOM 556 CE LYS A 36 1.749 18.774 -4.997 1.00 0.00 C ATOM 557 NZ LYS A 36 2.777 19.809 -4.838 1.00 0.00 N ATOM 558 OXT LYS A 36 -1.959 14.377 -4.413 1.00 0.00 O ATOM 0 H LYS A 36 0.634 14.662 -7.911 1.00 0.00 H new ATOM 0 HA LYS A 36 0.244 13.768 -5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.037 15.899 -4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.062 15.179 -5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.910 16.592 -7.523 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.057 17.339 -6.268 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.993 17.544 -6.273 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.985 18.680 -7.147 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.759 19.230 -5.020 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.767 18.094 -4.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.606 20.335 -3.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.716 19.363 -4.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.739 20.463 -5.645 1.00 0.00 H new TER 572 LYS A 36