USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 279 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 Single : A 5 THR OG1 : rot -170:sc= -0.0721 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00467 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 83:sc= -0.533 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.149 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.448 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 177:sc= 1.7 USER MOD Single : A 29 SER OG : rot 52:sc= 1.12 USER MOD Single : A 30 HIS : no HD1:sc= -2.33 K(o=-2.3,f=-1.5) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -12:sc= 1.04 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -43:sc= 1.04 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -9.519 10.743 0.457 1.00 0.00 N ATOM 43 CA CYS A 4 -9.185 9.917 -0.697 1.00 0.00 C ATOM 44 C CYS A 4 -7.891 9.144 -0.458 1.00 0.00 C ATOM 45 O CYS A 4 -7.714 8.039 -0.971 1.00 0.00 O ATOM 46 CB CYS A 4 -9.049 10.785 -1.950 1.00 0.00 C ATOM 47 SG CYS A 4 -10.576 10.911 -2.937 1.00 0.00 S ATOM 0 HA CYS A 4 -9.993 9.201 -0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.737 11.786 -1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.256 10.377 -2.577 1.00 0.00 H new ATOM 52 N THR A 5 -6.991 9.733 0.322 1.00 0.00 N ATOM 53 CA THR A 5 -5.714 9.099 0.627 1.00 0.00 C ATOM 54 C THR A 5 -4.911 8.858 -0.648 1.00 0.00 C ATOM 55 O THR A 5 -5.025 7.804 -1.274 1.00 0.00 O ATOM 56 CB THR A 5 -5.939 7.775 1.359 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.177 7.788 2.048 1.00 0.00 O ATOM 58 CG2 THR A 5 -4.856 7.457 2.367 1.00 0.00 C ATOM 0 H THR A 5 -7.122 10.648 0.754 1.00 0.00 H new ATOM 0 HA THR A 5 -5.148 9.770 1.273 1.00 0.00 H new ATOM 0 HB THR A 5 -5.926 7.010 0.583 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.233 7.005 2.634 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.077 6.505 2.850 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.894 7.392 1.859 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.816 8.245 3.119 1.00 0.00 H new ATOM 66 N THR A 6 -4.102 9.841 -1.028 1.00 0.00 N ATOM 67 CA THR A 6 -3.282 9.735 -2.229 1.00 0.00 C ATOM 68 C THR A 6 -1.918 9.135 -1.905 1.00 0.00 C ATOM 69 O THR A 6 -1.423 9.262 -0.785 1.00 0.00 O ATOM 70 CB THR A 6 -3.109 11.109 -2.879 1.00 0.00 C ATOM 71 OG1 THR A 6 -4.108 12.007 -2.429 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.176 11.068 -4.390 1.00 0.00 C ATOM 0 H THR A 6 -3.997 10.720 -0.522 1.00 0.00 H new ATOM 0 HA THR A 6 -3.792 9.073 -2.929 1.00 0.00 H new ATOM 0 HB THR A 6 -2.115 11.445 -2.584 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.979 12.880 -2.855 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.046 12.075 -4.787 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.385 10.422 -4.772 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.145 10.678 -4.701 1.00 0.00 H new ATOM 80 N GLY A 7 -1.315 8.480 -2.892 1.00 0.00 N ATOM 81 CA GLY A 7 -0.014 7.869 -2.690 1.00 0.00 C ATOM 82 C GLY A 7 0.205 6.661 -3.582 1.00 0.00 C ATOM 83 O GLY A 7 -0.478 6.503 -4.594 1.00 0.00 O ATOM 0 H GLY A 7 -1.704 8.361 -3.828 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.765 8.607 -2.885 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.085 7.569 -1.647 1.00 0.00 H new ATOM 87 N PRO A 8 1.161 5.784 -3.231 1.00 0.00 N ATOM 88 CA PRO A 8 1.462 4.585 -4.017 1.00 0.00 C ATOM 89 C PRO A 8 0.419 3.487 -3.832 1.00 0.00 C ATOM 90 O PRO A 8 -0.014 2.859 -4.799 1.00 0.00 O ATOM 91 CB PRO A 8 2.813 4.136 -3.463 1.00 0.00 C ATOM 92 CG PRO A 8 2.817 4.613 -2.052 1.00 0.00 C ATOM 93 CD PRO A 8 2.027 5.896 -2.040 1.00 0.00 C ATOM 0 HA PRO A 8 1.467 4.790 -5.088 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.923 3.053 -3.516 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.638 4.568 -4.030 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.368 3.873 -1.390 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.835 4.779 -1.700 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.441 5.997 -1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.678 6.768 -2.099 1.00 0.00 H new ATOM 101 N CYS A 9 0.021 3.257 -2.584 1.00 0.00 N ATOM 102 CA CYS A 9 -0.970 2.232 -2.275 1.00 0.00 C ATOM 103 C CYS A 9 -2.355 2.846 -2.098 1.00 0.00 C ATOM 104 O CYS A 9 -2.943 2.782 -1.018 1.00 0.00 O ATOM 105 CB CYS A 9 -0.568 1.470 -1.010 1.00 0.00 C ATOM 106 SG CYS A 9 -1.007 -0.298 -1.038 1.00 0.00 S ATOM 0 H CYS A 9 0.369 3.766 -1.772 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.009 1.536 -3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.509 1.564 -0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.045 1.939 -0.149 1.00 0.00 H new ATOM 111 N CYS A 10 -2.871 3.442 -3.167 1.00 0.00 N ATOM 112 CA CYS A 10 -4.188 4.069 -3.134 1.00 0.00 C ATOM 113 C CYS A 10 -4.956 3.788 -4.421 1.00 0.00 C ATOM 114 O CYS A 10 -4.409 3.898 -5.519 1.00 0.00 O ATOM 115 CB CYS A 10 -4.055 5.581 -2.930 1.00 0.00 C ATOM 116 SG CYS A 10 -2.732 6.068 -1.775 1.00 0.00 S ATOM 0 H CYS A 10 -2.397 3.504 -4.068 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.742 3.643 -2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.870 6.051 -3.896 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.004 5.971 -2.562 1.00 0.00 H new ATOM 121 N ARG A 11 -6.227 3.428 -4.279 1.00 0.00 N ATOM 122 CA ARG A 11 -7.071 3.133 -5.431 1.00 0.00 C ATOM 123 C ARG A 11 -7.550 4.421 -6.095 1.00 0.00 C ATOM 124 O ARG A 11 -8.734 4.756 -6.044 1.00 0.00 O ATOM 125 CB ARG A 11 -8.271 2.284 -5.007 1.00 0.00 C ATOM 126 CG ARG A 11 -8.919 1.530 -6.156 1.00 0.00 C ATOM 127 CD ARG A 11 -9.942 0.523 -5.655 1.00 0.00 C ATOM 128 NE ARG A 11 -10.665 -0.115 -6.752 1.00 0.00 N ATOM 129 CZ ARG A 11 -11.354 -1.247 -6.627 1.00 0.00 C ATOM 130 NH1 ARG A 11 -11.417 -1.868 -5.455 1.00 0.00 N ATOM 131 NH2 ARG A 11 -11.983 -1.760 -7.675 1.00 0.00 N ATOM 0 H ARG A 11 -6.695 3.333 -3.378 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.478 2.572 -6.153 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.950 1.569 -4.249 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.016 2.929 -4.541 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.403 2.237 -6.830 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.151 1.014 -6.733 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.439 -0.240 -5.061 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.651 1.024 -4.996 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.641 0.333 -7.668 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.936 -1.478 -4.645 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.947 -2.735 -5.365 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.939 -1.287 -8.578 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.511 -2.627 -7.579 1.00 0.00 H new ATOM 145 N GLN A 12 -6.620 5.139 -6.720 1.00 0.00 N ATOM 146 CA GLN A 12 -6.940 6.393 -7.397 1.00 0.00 C ATOM 147 C GLN A 12 -7.307 7.479 -6.393 1.00 0.00 C ATOM 148 O GLN A 12 -6.580 8.458 -6.225 1.00 0.00 O ATOM 149 CB GLN A 12 -8.088 6.189 -8.390 1.00 0.00 C ATOM 150 CG GLN A 12 -7.907 4.976 -9.288 1.00 0.00 C ATOM 151 CD GLN A 12 -9.196 4.554 -9.965 1.00 0.00 C ATOM 152 OE1 GLN A 12 -10.009 5.392 -10.354 1.00 0.00 O ATOM 153 NE2 GLN A 12 -9.389 3.248 -10.109 1.00 0.00 N ATOM 0 H GLN A 12 -5.637 4.873 -6.772 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.053 6.714 -7.942 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.022 6.085 -7.837 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.183 7.080 -9.011 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.158 5.200 -10.048 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.523 4.145 -8.697 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.688 2.589 -9.771 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.238 2.904 -10.557 1.00 0.00 H new ATOM 162 N CYS A 13 -8.440 7.297 -5.728 1.00 0.00 N ATOM 163 CA CYS A 13 -8.911 8.258 -4.738 1.00 0.00 C ATOM 164 C CYS A 13 -9.423 7.546 -3.490 1.00 0.00 C ATOM 165 O CYS A 13 -10.378 7.993 -2.856 1.00 0.00 O ATOM 166 CB CYS A 13 -10.017 9.133 -5.332 1.00 0.00 C ATOM 167 SG CYS A 13 -9.914 10.889 -4.856 1.00 0.00 S ATOM 0 H CYS A 13 -9.052 6.491 -5.856 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.071 8.891 -4.453 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.979 9.060 -6.419 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.984 8.739 -5.019 1.00 0.00 H new ATOM 172 N LYS A 14 -8.783 6.433 -3.145 1.00 0.00 N ATOM 173 CA LYS A 14 -9.175 5.658 -1.974 1.00 0.00 C ATOM 174 C LYS A 14 -8.026 4.777 -1.495 1.00 0.00 C ATOM 175 O LYS A 14 -6.987 4.684 -2.148 1.00 0.00 O ATOM 176 CB LYS A 14 -10.396 4.795 -2.293 1.00 0.00 C ATOM 177 CG LYS A 14 -11.670 5.597 -2.504 1.00 0.00 C ATOM 178 CD LYS A 14 -12.885 4.691 -2.621 1.00 0.00 C ATOM 179 CE LYS A 14 -13.874 5.217 -3.650 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.609 6.413 -3.153 1.00 0.00 N ATOM 0 H LYS A 14 -7.991 6.048 -3.660 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.431 6.356 -1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.192 4.210 -3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.553 4.087 -1.479 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.808 6.288 -1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.576 6.200 -3.407 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.566 3.687 -2.901 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.375 4.611 -1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.343 5.473 -4.567 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.587 4.432 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.273 6.741 -3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -15.137 6.163 -2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.931 7.171 -2.936 1.00 0.00 H new ATOM 194 N LEU A 15 -8.222 4.132 -0.350 1.00 0.00 N ATOM 195 CA LEU A 15 -7.204 3.257 0.219 1.00 0.00 C ATOM 196 C LEU A 15 -7.110 1.952 -0.565 1.00 0.00 C ATOM 197 O LEU A 15 -8.096 1.228 -0.706 1.00 0.00 O ATOM 198 CB LEU A 15 -7.517 2.963 1.688 1.00 0.00 C ATOM 199 CG LEU A 15 -6.742 3.811 2.697 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.288 3.601 4.101 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.259 3.475 2.645 1.00 0.00 C ATOM 0 H LEU A 15 -9.077 4.199 0.202 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.243 3.768 0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.584 3.113 1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.309 1.911 1.885 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.867 4.861 2.434 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.724 4.212 4.806 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.339 3.890 4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.193 2.550 4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.722 4.087 3.369 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.116 2.421 2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.875 3.676 1.645 1.00 0.00 H new ATOM 213 N LYS A 16 -5.918 1.656 -1.071 1.00 0.00 N ATOM 214 CA LYS A 16 -5.696 0.436 -1.839 1.00 0.00 C ATOM 215 C LYS A 16 -5.988 -0.798 -0.988 1.00 0.00 C ATOM 216 O LYS A 16 -5.632 -0.846 0.190 1.00 0.00 O ATOM 217 CB LYS A 16 -4.255 0.389 -2.352 1.00 0.00 C ATOM 218 CG LYS A 16 -3.942 -0.848 -3.178 1.00 0.00 C ATOM 219 CD LYS A 16 -4.234 -0.621 -4.653 1.00 0.00 C ATOM 220 CE LYS A 16 -3.219 0.320 -5.283 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.960 -0.018 -6.710 1.00 0.00 N ATOM 0 H LYS A 16 -5.091 2.243 -0.963 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.376 0.439 -2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.064 1.276 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.574 0.429 -1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.893 -1.116 -3.051 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.532 -1.689 -2.814 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.222 -1.576 -5.179 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.236 -0.207 -4.767 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.582 1.345 -5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.285 0.274 -4.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.263 0.646 -7.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.589 -0.988 -6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.846 0.051 -7.249 1.00 0.00 H new ATOM 235 N PRO A 17 -6.643 -1.818 -1.571 1.00 0.00 N ATOM 236 CA PRO A 17 -6.978 -3.053 -0.853 1.00 0.00 C ATOM 237 C PRO A 17 -5.737 -3.803 -0.384 1.00 0.00 C ATOM 238 O PRO A 17 -4.716 -3.826 -1.071 1.00 0.00 O ATOM 239 CB PRO A 17 -7.745 -3.883 -1.890 1.00 0.00 C ATOM 240 CG PRO A 17 -7.351 -3.313 -3.210 1.00 0.00 C ATOM 241 CD PRO A 17 -7.106 -1.852 -2.969 1.00 0.00 C ATOM 0 HA PRO A 17 -7.551 -2.851 0.052 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.483 -4.939 -1.822 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.821 -3.811 -1.735 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.456 -3.801 -3.595 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.138 -3.461 -3.950 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -6.357 -1.451 -3.652 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.012 -1.263 -3.108 1.00 0.00 H new ATOM 249 N ALA A 18 -5.832 -4.416 0.792 1.00 0.00 N ATOM 250 CA ALA A 18 -4.717 -5.169 1.357 1.00 0.00 C ATOM 251 C ALA A 18 -4.201 -6.214 0.373 1.00 0.00 C ATOM 252 O ALA A 18 -4.980 -6.862 -0.325 1.00 0.00 O ATOM 253 CB ALA A 18 -5.135 -5.831 2.661 1.00 0.00 C ATOM 0 H ALA A 18 -6.670 -4.406 1.373 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.906 -4.469 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.294 -6.389 3.072 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.446 -5.067 3.374 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.965 -6.512 2.474 1.00 0.00 H new ATOM 259 N GLY A 19 -2.882 -6.370 0.321 1.00 0.00 N ATOM 260 CA GLY A 19 -2.284 -7.336 -0.582 1.00 0.00 C ATOM 261 C GLY A 19 -1.519 -6.680 -1.718 1.00 0.00 C ATOM 262 O GLY A 19 -0.761 -7.343 -2.425 1.00 0.00 O ATOM 0 H GLY A 19 -2.217 -5.845 0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.610 -7.983 -0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.066 -7.973 -0.996 1.00 0.00 H new ATOM 266 N THR A 20 -1.717 -5.376 -1.895 1.00 0.00 N ATOM 267 CA THR A 20 -1.038 -4.638 -2.953 1.00 0.00 C ATOM 268 C THR A 20 0.419 -4.379 -2.587 1.00 0.00 C ATOM 269 O THR A 20 0.711 -3.693 -1.608 1.00 0.00 O ATOM 270 CB THR A 20 -1.753 -3.312 -3.217 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.158 -3.478 -3.152 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.424 -2.714 -4.568 1.00 0.00 C ATOM 0 H THR A 20 -2.341 -4.811 -1.320 1.00 0.00 H new ATOM 0 HA THR A 20 -1.064 -5.244 -3.859 1.00 0.00 H new ATOM 0 HB THR A 20 -1.399 -2.634 -2.441 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.449 -3.443 -2.217 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.964 -1.775 -4.692 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.352 -2.527 -4.632 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.719 -3.408 -5.355 1.00 0.00 H new ATOM 280 N THR A 21 1.330 -4.933 -3.380 1.00 0.00 N ATOM 281 CA THR A 21 2.758 -4.763 -3.138 1.00 0.00 C ATOM 282 C THR A 21 3.153 -3.292 -3.228 1.00 0.00 C ATOM 283 O THR A 21 2.604 -2.539 -4.032 1.00 0.00 O ATOM 284 CB THR A 21 3.569 -5.585 -4.142 1.00 0.00 C ATOM 285 OG1 THR A 21 2.782 -5.919 -5.272 1.00 0.00 O ATOM 286 CG2 THR A 21 4.108 -6.875 -3.562 1.00 0.00 C ATOM 0 H THR A 21 1.105 -5.503 -4.195 1.00 0.00 H new ATOM 0 HA THR A 21 2.976 -5.118 -2.131 1.00 0.00 H new ATOM 0 HB THR A 21 4.410 -4.950 -4.421 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.320 -6.443 -5.902 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.673 -7.409 -4.326 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.761 -6.650 -2.719 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.279 -7.496 -3.223 1.00 0.00 H new ATOM 294 N CYS A 22 4.110 -2.891 -2.398 1.00 0.00 N ATOM 295 CA CYS A 22 4.581 -1.511 -2.383 1.00 0.00 C ATOM 296 C CYS A 22 5.953 -1.411 -1.725 1.00 0.00 C ATOM 297 O CYS A 22 6.290 -0.394 -1.119 1.00 0.00 O ATOM 298 CB CYS A 22 3.583 -0.614 -1.647 1.00 0.00 C ATOM 299 SG CYS A 22 2.916 -1.339 -0.114 1.00 0.00 S ATOM 0 H CYS A 22 4.575 -3.502 -1.727 1.00 0.00 H new ATOM 0 HA CYS A 22 4.667 -1.174 -3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.070 0.331 -1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.755 -0.385 -2.317 1.00 0.00 H new ATOM 304 N TRP A 23 6.742 -2.475 -1.848 1.00 0.00 N ATOM 305 CA TRP A 23 8.078 -2.508 -1.265 1.00 0.00 C ATOM 306 C TRP A 23 8.783 -3.819 -1.604 1.00 0.00 C ATOM 307 O TRP A 23 9.046 -4.641 -0.725 1.00 0.00 O ATOM 308 CB TRP A 23 7.999 -2.329 0.253 1.00 0.00 C ATOM 309 CG TRP A 23 9.335 -2.370 0.932 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.678 -3.120 2.020 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.507 -1.630 0.568 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.990 -2.892 2.356 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.521 -1.982 1.479 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.798 -0.706 -0.439 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.803 -1.441 1.412 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.070 -0.170 -0.504 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.059 -0.539 0.416 1.00 0.00 C ATOM 0 H TRP A 23 6.478 -3.325 -2.346 1.00 0.00 H new ATOM 0 HA TRP A 23 8.656 -1.686 -1.688 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.518 -1.376 0.474 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.364 -3.111 0.670 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.014 -3.794 2.541 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.488 -3.329 3.132 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.042 -0.416 -1.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.567 -1.724 2.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.305 0.546 -1.278 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.044 -0.103 0.338 1.00 0.00 H new ATOM 328 N ARG A 24 9.087 -4.007 -2.884 1.00 0.00 N ATOM 329 CA ARG A 24 9.762 -5.217 -3.341 1.00 0.00 C ATOM 330 C ARG A 24 11.044 -4.874 -4.091 1.00 0.00 C ATOM 331 O ARG A 24 11.003 -4.321 -5.191 1.00 0.00 O ATOM 332 CB ARG A 24 8.833 -6.035 -4.240 1.00 0.00 C ATOM 333 CG ARG A 24 8.100 -5.200 -5.277 1.00 0.00 C ATOM 334 CD ARG A 24 7.328 -6.074 -6.252 1.00 0.00 C ATOM 335 NE ARG A 24 6.902 -5.331 -7.435 1.00 0.00 N ATOM 336 CZ ARG A 24 6.188 -5.860 -8.426 1.00 0.00 C ATOM 337 NH1 ARG A 24 5.818 -7.134 -8.380 1.00 0.00 N ATOM 338 NH2 ARG A 24 5.842 -5.114 -9.466 1.00 0.00 N ATOM 0 H ARG A 24 8.877 -3.337 -3.624 1.00 0.00 H new ATOM 0 HA ARG A 24 10.024 -5.811 -2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.417 -6.802 -4.750 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.102 -6.552 -3.618 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.413 -4.517 -4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.816 -4.587 -5.825 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.951 -6.915 -6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.454 -6.491 -5.751 1.00 0.00 H new ATOM 0 HE ARG A 24 7.167 -4.349 -7.506 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.081 -7.713 -7.582 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.271 -7.534 -9.142 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.123 -4.134 -9.507 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.295 -5.520 -10.225 1.00 0.00 H new ATOM 352 N THR A 25 12.182 -5.207 -3.490 1.00 0.00 N ATOM 353 CA THR A 25 13.478 -4.935 -4.102 1.00 0.00 C ATOM 354 C THR A 25 14.313 -6.208 -4.192 1.00 0.00 C ATOM 355 O THR A 25 13.803 -7.312 -3.999 1.00 0.00 O ATOM 356 CB THR A 25 14.230 -3.872 -3.299 1.00 0.00 C ATOM 357 OG1 THR A 25 14.739 -4.418 -2.096 1.00 0.00 O ATOM 358 CG2 THR A 25 13.372 -2.679 -2.935 1.00 0.00 C ATOM 0 H THR A 25 12.233 -5.665 -2.580 1.00 0.00 H new ATOM 0 HA THR A 25 13.306 -4.563 -5.112 1.00 0.00 H new ATOM 0 HB THR A 25 15.036 -3.535 -3.951 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.218 -3.723 -1.598 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.966 -1.963 -2.367 1.00 0.00 H new ATOM 0 HG22 THR A 25 13.004 -2.204 -3.845 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.527 -3.009 -2.331 1.00 0.00 H new ATOM 366 N SER A 26 15.600 -6.048 -4.485 1.00 0.00 N ATOM 367 CA SER A 26 16.506 -7.186 -4.600 1.00 0.00 C ATOM 368 C SER A 26 16.527 -8.000 -3.310 1.00 0.00 C ATOM 369 O SER A 26 16.739 -9.212 -3.332 1.00 0.00 O ATOM 370 CB SER A 26 17.919 -6.707 -4.937 1.00 0.00 C ATOM 371 OG SER A 26 18.598 -7.650 -5.749 1.00 0.00 O ATOM 0 H SER A 26 16.039 -5.142 -4.647 1.00 0.00 H new ATOM 0 HA SER A 26 16.144 -7.826 -5.405 1.00 0.00 H new ATOM 0 HB2 SER A 26 17.868 -5.748 -5.453 1.00 0.00 H new ATOM 0 HB3 SER A 26 18.480 -6.544 -4.017 1.00 0.00 H new ATOM 0 HG SER A 26 19.498 -7.319 -5.952 1.00 0.00 H new ATOM 377 N VAL A 27 16.304 -7.325 -2.186 1.00 0.00 N ATOM 378 CA VAL A 27 16.297 -7.985 -0.887 1.00 0.00 C ATOM 379 C VAL A 27 15.088 -7.559 -0.062 1.00 0.00 C ATOM 380 O VAL A 27 15.149 -7.502 1.166 1.00 0.00 O ATOM 381 CB VAL A 27 17.581 -7.679 -0.092 1.00 0.00 C ATOM 382 CG1 VAL A 27 17.672 -8.566 1.140 1.00 0.00 C ATOM 383 CG2 VAL A 27 18.810 -7.851 -0.973 1.00 0.00 C ATOM 0 H VAL A 27 16.126 -6.321 -2.150 1.00 0.00 H new ATOM 0 HA VAL A 27 16.245 -9.057 -1.078 1.00 0.00 H new ATOM 0 HB VAL A 27 17.541 -6.641 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 27 18.585 -8.335 1.688 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.809 -8.388 1.781 1.00 0.00 H new ATOM 0 HG13 VAL A 27 17.687 -9.612 0.835 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.707 -7.630 -0.394 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.856 -8.878 -1.337 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.749 -7.168 -1.821 1.00 0.00 H new ATOM 393 N SER A 28 13.987 -7.260 -0.745 1.00 0.00 N ATOM 394 CA SER A 28 12.763 -6.838 -0.075 1.00 0.00 C ATOM 395 C SER A 28 11.532 -7.302 -0.848 1.00 0.00 C ATOM 396 O SER A 28 11.591 -7.514 -2.059 1.00 0.00 O ATOM 397 CB SER A 28 12.739 -5.316 0.079 1.00 0.00 C ATOM 398 OG SER A 28 12.213 -4.939 1.340 1.00 0.00 O ATOM 0 H SER A 28 13.918 -7.302 -1.762 1.00 0.00 H new ATOM 0 HA SER A 28 12.743 -7.296 0.914 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.749 -4.920 -0.030 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.137 -4.876 -0.716 1.00 0.00 H new ATOM 0 HG SER A 28 12.261 -3.965 1.436 1.00 0.00 H new ATOM 404 N SER A 29 10.419 -7.459 -0.139 1.00 0.00 N ATOM 405 CA SER A 29 9.173 -7.898 -0.758 1.00 0.00 C ATOM 406 C SER A 29 8.036 -7.916 0.258 1.00 0.00 C ATOM 407 O SER A 29 7.791 -8.929 0.912 1.00 0.00 O ATOM 408 CB SER A 29 9.347 -9.290 -1.370 1.00 0.00 C ATOM 409 OG SER A 29 9.604 -10.259 -0.369 1.00 0.00 O ATOM 0 H SER A 29 10.354 -7.289 0.865 1.00 0.00 H new ATOM 0 HA SER A 29 8.919 -7.190 -1.547 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.448 -9.563 -1.922 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.169 -9.276 -2.086 1.00 0.00 H new ATOM 0 HG SER A 29 8.920 -10.196 0.330 1.00 0.00 H new ATOM 415 N HIS A 30 7.345 -6.787 0.385 1.00 0.00 N ATOM 416 CA HIS A 30 6.233 -6.673 1.322 1.00 0.00 C ATOM 417 C HIS A 30 4.924 -6.412 0.584 1.00 0.00 C ATOM 418 O HIS A 30 4.894 -6.358 -0.646 1.00 0.00 O ATOM 419 CB HIS A 30 6.498 -5.548 2.325 1.00 0.00 C ATOM 420 CG HIS A 30 7.610 -5.850 3.282 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.994 -4.986 4.286 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.422 -6.928 3.386 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.994 -5.519 4.965 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.272 -6.697 4.439 1.00 0.00 N ATOM 0 H HIS A 30 7.536 -5.939 -0.149 1.00 0.00 H new ATOM 0 HA HIS A 30 6.145 -7.617 1.859 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.737 -4.635 1.780 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.586 -5.353 2.890 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.404 -7.806 2.758 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.498 -5.068 5.807 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.001 -7.333 4.763 1.00 0.00 H new ATOM 433 N TYR A 31 3.845 -6.252 1.342 1.00 0.00 N ATOM 434 CA TYR A 31 2.532 -5.997 0.760 1.00 0.00 C ATOM 435 C TYR A 31 1.735 -5.024 1.623 1.00 0.00 C ATOM 436 O TYR A 31 2.121 -4.719 2.751 1.00 0.00 O ATOM 437 CB TYR A 31 1.759 -7.307 0.601 1.00 0.00 C ATOM 438 CG TYR A 31 2.494 -8.350 -0.210 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.131 -8.619 -1.524 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.550 -9.067 0.339 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.800 -9.572 -2.268 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.224 -10.021 -0.399 1.00 0.00 C ATOM 443 CZ TYR A 31 3.845 -10.270 -1.702 1.00 0.00 C ATOM 444 OH TYR A 31 4.514 -11.219 -2.439 1.00 0.00 O ATOM 0 H TYR A 31 3.853 -6.294 2.361 1.00 0.00 H new ATOM 0 HA TYR A 31 2.678 -5.548 -0.222 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.543 -7.713 1.589 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.801 -7.098 0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.313 -8.074 -1.971 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.849 -8.876 1.359 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.505 -9.769 -3.288 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.043 -10.569 0.042 1.00 0.00 H new ATOM 0 HH TYR A 31 5.223 -11.617 -1.893 1.00 0.00 H new ATOM 454 N CYS A 32 0.620 -4.540 1.084 1.00 0.00 N ATOM 455 CA CYS A 32 -0.232 -3.602 1.806 1.00 0.00 C ATOM 456 C CYS A 32 -1.230 -4.343 2.688 1.00 0.00 C ATOM 457 O CYS A 32 -1.610 -5.477 2.396 1.00 0.00 O ATOM 458 CB CYS A 32 -0.974 -2.694 0.822 1.00 0.00 C ATOM 459 SG CYS A 32 -0.318 -0.996 0.739 1.00 0.00 S ATOM 0 H CYS A 32 0.286 -4.782 0.151 1.00 0.00 H new ATOM 0 HA CYS A 32 0.403 -2.989 2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.928 -3.139 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.026 -2.652 1.105 1.00 0.00 H new ATOM 464 N THR A 33 -1.653 -3.695 3.768 1.00 0.00 N ATOM 465 CA THR A 33 -2.609 -4.293 4.693 1.00 0.00 C ATOM 466 C THR A 33 -3.999 -3.683 4.521 1.00 0.00 C ATOM 467 O THR A 33 -4.861 -3.830 5.387 1.00 0.00 O ATOM 468 CB THR A 33 -2.134 -4.109 6.136 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.145 -4.495 7.050 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.741 -2.684 6.459 1.00 0.00 C ATOM 0 H THR A 33 -1.349 -2.756 4.024 1.00 0.00 H new ATOM 0 HA THR A 33 -2.673 -5.358 4.468 1.00 0.00 H new ATOM 0 HB THR A 33 -1.252 -4.742 6.233 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.991 -4.614 6.570 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.414 -2.623 7.497 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.927 -2.373 5.804 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.598 -2.027 6.309 1.00 0.00 H new ATOM 478 N GLY A 34 -4.213 -2.998 3.399 1.00 0.00 N ATOM 479 CA GLY A 34 -5.502 -2.380 3.140 1.00 0.00 C ATOM 480 C GLY A 34 -5.967 -1.496 4.281 1.00 0.00 C ATOM 481 O GLY A 34 -7.166 -1.283 4.461 1.00 0.00 O ATOM 0 H GLY A 34 -3.517 -2.861 2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.439 -1.786 2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.244 -3.158 2.963 1.00 0.00 H new ATOM 485 N ARG A 35 -5.017 -0.980 5.056 1.00 0.00 N ATOM 486 CA ARG A 35 -5.338 -0.116 6.186 1.00 0.00 C ATOM 487 C ARG A 35 -4.865 1.311 5.932 1.00 0.00 C ATOM 488 O ARG A 35 -5.506 2.273 6.357 1.00 0.00 O ATOM 489 CB ARG A 35 -4.698 -0.657 7.466 1.00 0.00 C ATOM 490 CG ARG A 35 -5.555 -0.457 8.705 1.00 0.00 C ATOM 491 CD ARG A 35 -4.769 -0.735 9.976 1.00 0.00 C ATOM 492 NE ARG A 35 -5.606 -0.640 11.170 1.00 0.00 N ATOM 493 CZ ARG A 35 -5.160 -0.846 12.407 1.00 0.00 C ATOM 494 NH1 ARG A 35 -3.887 -1.157 12.617 1.00 0.00 N ATOM 495 NH2 ARG A 35 -5.988 -0.739 13.436 1.00 0.00 N ATOM 0 H ARG A 35 -4.020 -1.146 4.922 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.421 -0.104 6.306 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.498 -1.721 7.341 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.736 -0.167 7.617 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.933 0.565 8.726 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.421 -1.117 8.660 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.330 -1.731 9.920 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.944 -0.027 10.054 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.590 -0.402 11.048 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.245 -1.239 11.828 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.550 -1.314 13.567 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.967 -0.499 13.280 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.646 -0.897 14.384 1.00 0.00 H new ATOM 509 N SER A 36 -3.741 1.442 5.237 1.00 0.00 N ATOM 510 CA SER A 36 -3.183 2.753 4.927 1.00 0.00 C ATOM 511 C SER A 36 -2.503 2.748 3.562 1.00 0.00 C ATOM 512 O SER A 36 -2.114 1.696 3.055 1.00 0.00 O ATOM 513 CB SER A 36 -2.183 3.173 6.006 1.00 0.00 C ATOM 514 OG SER A 36 -2.787 3.179 7.288 1.00 0.00 O ATOM 0 H SER A 36 -3.198 0.657 4.878 1.00 0.00 H new ATOM 0 HA SER A 36 -4.003 3.471 4.901 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.333 2.490 6.004 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.794 4.166 5.779 1.00 0.00 H new ATOM 0 HG SER A 36 -2.126 3.449 7.960 1.00 0.00 H new ATOM 520 N CYS A 37 -2.362 3.932 2.974 1.00 0.00 N ATOM 521 CA CYS A 37 -1.727 4.067 1.668 1.00 0.00 C ATOM 522 C CYS A 37 -0.226 3.814 1.764 1.00 0.00 C ATOM 523 O CYS A 37 0.407 3.398 0.794 1.00 0.00 O ATOM 524 CB CYS A 37 -1.985 5.462 1.098 1.00 0.00 C ATOM 525 SG CYS A 37 -3.470 5.573 0.049 1.00 0.00 S ATOM 0 H CYS A 37 -2.679 4.812 3.381 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.160 3.322 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.082 6.168 1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.117 5.771 0.515 1.00 0.00 H new ATOM 530 N GLU A 38 0.339 4.069 2.941 1.00 0.00 N ATOM 531 CA GLU A 38 1.766 3.869 3.163 1.00 0.00 C ATOM 532 C GLU A 38 2.085 2.391 3.364 1.00 0.00 C ATOM 533 O GLU A 38 1.357 1.677 4.053 1.00 0.00 O ATOM 534 CB GLU A 38 2.232 4.673 4.378 1.00 0.00 C ATOM 535 CG GLU A 38 1.757 6.117 4.370 1.00 0.00 C ATOM 536 CD GLU A 38 1.707 6.721 5.760 1.00 0.00 C ATOM 537 OE1 GLU A 38 0.591 7.010 6.241 1.00 0.00 O ATOM 538 OE2 GLU A 38 2.782 6.904 6.367 1.00 0.00 O ATOM 0 H GLU A 38 -0.170 4.414 3.755 1.00 0.00 H new ATOM 0 HA GLU A 38 2.298 4.219 2.278 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.873 4.186 5.285 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.321 4.658 4.418 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.422 6.711 3.743 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.766 6.167 3.920 1.00 0.00 H new ATOM 545 N CYS A 39 3.178 1.939 2.757 1.00 0.00 N ATOM 546 CA CYS A 39 3.595 0.547 2.870 1.00 0.00 C ATOM 547 C CYS A 39 4.142 0.254 4.267 1.00 0.00 C ATOM 548 O CYS A 39 4.907 1.046 4.818 1.00 0.00 O ATOM 549 CB CYS A 39 4.658 0.226 1.817 1.00 0.00 C ATOM 550 SG CYS A 39 4.529 -1.450 1.114 1.00 0.00 S ATOM 0 H CYS A 39 3.791 2.517 2.182 1.00 0.00 H new ATOM 0 HA CYS A 39 2.722 -0.084 2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.584 0.954 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.645 0.345 2.265 1.00 0.00 H new ATOM 555 N PRO A 40 3.757 -0.889 4.862 1.00 0.00 N ATOM 556 CA PRO A 40 4.218 -1.274 6.201 1.00 0.00 C ATOM 557 C PRO A 40 5.694 -1.655 6.217 1.00 0.00 C ATOM 558 O PRO A 40 6.280 -1.954 5.176 1.00 0.00 O ATOM 559 CB PRO A 40 3.349 -2.485 6.543 1.00 0.00 C ATOM 560 CG PRO A 40 2.968 -3.061 5.224 1.00 0.00 C ATOM 561 CD PRO A 40 2.846 -1.895 4.282 1.00 0.00 C ATOM 0 HA PRO A 40 4.128 -0.455 6.914 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.897 -3.208 7.147 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.469 -2.192 7.116 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.721 -3.768 4.875 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.027 -3.606 5.294 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.140 -2.166 3.268 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.822 -1.526 4.230 1.00 0.00 H new ATOM 569 N SER A 41 6.291 -1.641 7.404 1.00 0.00 N ATOM 570 CA SER A 41 7.699 -1.985 7.556 1.00 0.00 C ATOM 571 C SER A 41 7.860 -3.431 8.016 1.00 0.00 C ATOM 572 O SER A 41 8.758 -3.749 8.795 1.00 0.00 O ATOM 573 CB SER A 41 8.372 -1.042 8.556 1.00 0.00 C ATOM 574 OG SER A 41 9.748 -1.347 8.699 1.00 0.00 O ATOM 0 H SER A 41 5.821 -1.395 8.275 1.00 0.00 H new ATOM 0 HA SER A 41 8.180 -1.876 6.584 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.258 -0.011 8.222 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.877 -1.120 9.524 1.00 0.00 H new ATOM 0 HG SER A 41 9.864 -2.319 8.752 1.00 0.00 H new ATOM 580 N TYR A 42 6.983 -4.302 7.528 1.00 0.00 N ATOM 581 CA TYR A 42 7.028 -5.715 7.888 1.00 0.00 C ATOM 582 C TYR A 42 6.524 -6.586 6.741 1.00 0.00 C ATOM 583 O TYR A 42 5.683 -6.159 5.949 1.00 0.00 O ATOM 584 CB TYR A 42 6.191 -5.969 9.143 1.00 0.00 C ATOM 585 CG TYR A 42 4.832 -5.306 9.110 1.00 0.00 C ATOM 586 CD1 TYR A 42 3.818 -5.799 8.299 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.564 -4.188 9.890 1.00 0.00 C ATOM 588 CE1 TYR A 42 2.575 -5.197 8.266 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.323 -3.580 9.862 1.00 0.00 C ATOM 590 CZ TYR A 42 2.333 -4.088 9.049 1.00 0.00 C ATOM 591 OH TYR A 42 1.096 -3.485 9.019 1.00 0.00 O ATOM 0 H TYR A 42 6.233 -4.055 6.883 1.00 0.00 H new ATOM 0 HA TYR A 42 8.066 -5.980 8.091 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.059 -7.043 9.270 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.740 -5.611 10.014 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.004 -6.667 7.684 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.338 -3.788 10.528 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.797 -5.593 7.630 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.130 -2.711 10.474 1.00 0.00 H new ATOM 0 HH TYR A 42 1.091 -2.718 9.629 1.00 0.00 H new ATOM 601 N PRO A 43 7.033 -7.826 6.636 1.00 0.00 N ATOM 602 CA PRO A 43 6.629 -8.758 5.578 1.00 0.00 C ATOM 603 C PRO A 43 5.200 -9.257 5.761 1.00 0.00 C ATOM 604 O PRO A 43 4.615 -9.115 6.835 1.00 0.00 O ATOM 605 CB PRO A 43 7.622 -9.914 5.724 1.00 0.00 C ATOM 606 CG PRO A 43 8.049 -9.868 7.150 1.00 0.00 C ATOM 607 CD PRO A 43 8.040 -8.415 7.538 1.00 0.00 C ATOM 0 HA PRO A 43 6.643 -8.289 4.594 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.156 -10.869 5.481 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.472 -9.793 5.052 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.371 -10.444 7.779 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.042 -10.299 7.274 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.769 -8.281 8.585 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.019 -7.957 7.401 1.00 0.00 H new ATOM 615 N GLY A 44 4.643 -9.842 4.706 1.00 0.00 N ATOM 616 CA GLY A 44 3.287 -10.353 4.771 1.00 0.00 C ATOM 617 C GLY A 44 3.201 -11.679 5.501 1.00 0.00 C ATOM 618 O GLY A 44 2.717 -12.659 4.898 1.00 0.00 O ATOM 619 OXT GLY A 44 3.618 -11.736 6.677 1.00 0.00 O ATOM 0 H GLY A 44 5.107 -9.971 3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.651 -9.624 5.273 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.898 -10.473 3.760 1.00 0.00 H new