USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 244 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 9 GLN : amide:sc= -0.105 K(o=-0.11,f=-5.2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= -0.737 K(o=-0.74,f=-1.9!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -17.1! C(o=-17!,f=-20!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 3.865 3.447 -8.636 1.00 0.00 N ATOM 54 CA CYS A 5 5.258 3.858 -8.601 1.00 0.00 C ATOM 55 C CYS A 5 5.884 3.325 -7.311 1.00 0.00 C ATOM 56 O CYS A 5 6.150 4.089 -6.384 1.00 0.00 O ATOM 57 CB CYS A 5 5.403 5.376 -8.722 1.00 0.00 C ATOM 58 SG CYS A 5 7.097 6.010 -8.441 1.00 0.00 S ATOM 0 HA CYS A 5 5.785 3.440 -9.459 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.077 5.680 -9.717 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.730 5.849 -8.007 1.00 0.00 H new ATOM 63 N PRO A 6 6.107 1.984 -7.291 1.00 0.00 N ATOM 64 CA PRO A 6 6.697 1.340 -6.130 1.00 0.00 C ATOM 65 C PRO A 6 8.198 1.626 -6.047 1.00 0.00 C ATOM 66 O PRO A 6 8.767 2.238 -6.950 1.00 0.00 O ATOM 67 CB PRO A 6 6.383 -0.137 -6.297 1.00 0.00 C ATOM 68 CG PRO A 6 6.038 -0.327 -7.765 1.00 0.00 C ATOM 69 CD PRO A 6 5.806 1.048 -8.370 1.00 0.00 C ATOM 0 HA PRO A 6 6.292 1.716 -5.190 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.237 -0.752 -6.014 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.551 -0.434 -5.659 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.847 -0.841 -8.284 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.147 -0.946 -7.871 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.453 1.216 -9.231 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.778 1.160 -8.716 1.00 0.00 H new ATOM 77 N PRO A 7 8.812 1.158 -4.928 1.00 0.00 N ATOM 78 CA PRO A 7 10.235 1.357 -4.716 1.00 0.00 C ATOM 79 C PRO A 7 11.058 0.419 -5.601 1.00 0.00 C ATOM 80 O PRO A 7 10.627 -0.693 -5.903 1.00 0.00 O ATOM 81 CB PRO A 7 10.450 1.113 -3.231 1.00 0.00 C ATOM 82 CG PRO A 7 9.233 0.336 -2.756 1.00 0.00 C ATOM 83 CD PRO A 7 8.169 0.429 -3.838 1.00 0.00 C ATOM 0 HA PRO A 7 10.565 2.358 -4.993 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.366 0.549 -3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.548 2.055 -2.691 1.00 0.00 H new ATOM 0 HG2 PRO A 7 9.495 -0.705 -2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.860 0.747 -1.818 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.844 -0.560 -4.160 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.284 0.954 -3.479 1.00 0.00 H new ATOM 91 N GLY A 8 12.228 0.902 -5.992 1.00 0.00 N ATOM 92 CA GLY A 8 13.115 0.120 -6.837 1.00 0.00 C ATOM 93 C GLY A 8 14.383 0.907 -7.178 1.00 0.00 C ATOM 94 O GLY A 8 14.486 1.488 -8.257 1.00 0.00 O ATOM 0 H GLY A 8 12.582 1.825 -5.740 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.383 -0.807 -6.329 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.597 -0.158 -7.755 1.00 0.00 H new ATOM 98 N GLN A 9 15.316 0.900 -6.237 1.00 0.00 N ATOM 99 CA GLN A 9 16.572 1.606 -6.424 1.00 0.00 C ATOM 100 C GLN A 9 17.752 0.658 -6.199 1.00 0.00 C ATOM 101 O GLN A 9 18.825 1.086 -5.777 1.00 0.00 O ATOM 102 CB GLN A 9 16.661 2.821 -5.498 1.00 0.00 C ATOM 103 CG GLN A 9 16.361 2.430 -4.049 1.00 0.00 C ATOM 104 CD GLN A 9 14.883 2.644 -3.718 1.00 0.00 C ATOM 105 OE1 GLN A 9 14.031 2.730 -4.588 1.00 0.00 O ATOM 106 NE2 GLN A 9 14.626 2.725 -2.416 1.00 0.00 N ATOM 0 H GLN A 9 15.227 0.417 -5.343 1.00 0.00 H new ATOM 0 HA GLN A 9 16.613 1.969 -7.451 1.00 0.00 H new ATOM 0 HB2 GLN A 9 17.657 3.259 -5.561 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.956 3.585 -5.826 1.00 0.00 H new ATOM 0 HG2 GLN A 9 16.626 1.385 -3.888 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.978 3.022 -3.374 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.386 2.645 -1.740 1.00 0.00 H new ATOM 0 HE22 GLN A 9 13.669 2.867 -2.093 1.00 0.00 H new ATOM 115 N PHE A 10 17.513 -0.612 -6.492 1.00 0.00 N ATOM 116 CA PHE A 10 18.543 -1.624 -6.328 1.00 0.00 C ATOM 117 C PHE A 10 19.711 -1.378 -7.286 1.00 0.00 C ATOM 118 O PHE A 10 19.935 -0.250 -7.721 1.00 0.00 O ATOM 119 CB PHE A 10 17.901 -2.973 -6.660 1.00 0.00 C ATOM 120 CG PHE A 10 17.401 -3.086 -8.101 1.00 0.00 C ATOM 121 CD1 PHE A 10 17.333 -1.978 -8.886 1.00 0.00 C ATOM 122 CD2 PHE A 10 17.025 -4.295 -8.597 1.00 0.00 C ATOM 123 CE1 PHE A 10 16.869 -2.083 -10.224 1.00 0.00 C ATOM 124 CE2 PHE A 10 16.561 -4.400 -9.935 1.00 0.00 C ATOM 125 CZ PHE A 10 16.492 -3.292 -10.720 1.00 0.00 C ATOM 0 H PHE A 10 16.622 -0.963 -6.842 1.00 0.00 H new ATOM 0 HA PHE A 10 18.932 -1.598 -5.310 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.627 -3.765 -6.475 1.00 0.00 H new ATOM 0 HB3 PHE A 10 17.065 -3.143 -5.982 1.00 0.00 H new ATOM 0 HD1 PHE A 10 17.632 -1.018 -8.492 1.00 0.00 H new ATOM 0 HD2 PHE A 10 17.079 -5.175 -7.973 1.00 0.00 H new ATOM 0 HE1 PHE A 10 16.815 -1.203 -10.848 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.263 -5.360 -10.329 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.138 -3.372 -11.737 1.00 0.00 H new ATOM 135 N ARG A 11 20.424 -2.454 -7.586 1.00 0.00 N ATOM 136 CA ARG A 11 21.563 -2.370 -8.484 1.00 0.00 C ATOM 137 C ARG A 11 21.292 -3.168 -9.761 1.00 0.00 C ATOM 138 O ARG A 11 22.224 -3.561 -10.461 1.00 0.00 O ATOM 139 CB ARG A 11 22.831 -2.904 -7.817 1.00 0.00 C ATOM 140 CG ARG A 11 23.927 -1.837 -7.788 1.00 0.00 C ATOM 141 CD ARG A 11 24.582 -1.686 -9.163 1.00 0.00 C ATOM 142 NE ARG A 11 25.997 -1.283 -9.009 1.00 0.00 N ATOM 143 CZ ARG A 11 26.966 -2.090 -8.525 1.00 0.00 C ATOM 144 NH1 ARG A 11 26.678 -3.353 -8.145 1.00 0.00 N ATOM 145 NH2 ARG A 11 28.197 -1.625 -8.430 1.00 0.00 N ATOM 0 H ARG A 11 20.235 -3.388 -7.223 1.00 0.00 H new ATOM 0 HA ARG A 11 21.712 -1.319 -8.733 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.604 -3.225 -6.800 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.187 -3.782 -8.356 1.00 0.00 H new ATOM 0 HG2 ARG A 11 23.502 -0.883 -7.477 1.00 0.00 H new ATOM 0 HG3 ARG A 11 24.682 -2.106 -7.049 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.521 -2.627 -9.709 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.045 -0.941 -9.751 1.00 0.00 H new ATOM 0 HE ARG A 11 26.257 -0.336 -9.286 1.00 0.00 H new ATOM 0 HH11 ARG A 11 25.723 -3.704 -8.222 1.00 0.00 H new ATOM 0 HH12 ARG A 11 27.415 -3.957 -7.780 1.00 0.00 H new ATOM 0 HH21 ARG A 11 28.405 -0.669 -8.720 1.00 0.00 H new ATOM 0 HH22 ARG A 11 28.941 -2.221 -8.067 1.00 0.00 H new ATOM 158 N CYS A 12 20.012 -3.383 -10.026 1.00 0.00 N ATOM 159 CA CYS A 12 19.607 -4.127 -11.206 1.00 0.00 C ATOM 160 C CYS A 12 19.993 -5.594 -11.006 1.00 0.00 C ATOM 161 O CYS A 12 20.736 -6.159 -11.807 1.00 0.00 O ATOM 162 CB CYS A 12 20.221 -3.545 -12.481 1.00 0.00 C ATOM 163 SG CYS A 12 19.800 -4.446 -14.017 1.00 0.00 S ATOM 0 H CYS A 12 19.242 -3.055 -9.443 1.00 0.00 H new ATOM 0 HA CYS A 12 18.527 -4.050 -11.333 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.897 -2.509 -12.584 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.305 -3.530 -12.371 1.00 0.00 H new ATOM 168 N SER A 13 19.470 -6.169 -9.932 1.00 0.00 N ATOM 169 CA SER A 13 19.751 -7.559 -9.616 1.00 0.00 C ATOM 170 C SER A 13 18.536 -8.198 -8.941 1.00 0.00 C ATOM 171 O SER A 13 18.624 -9.307 -8.416 1.00 0.00 O ATOM 172 CB SER A 13 20.983 -7.681 -8.717 1.00 0.00 C ATOM 173 OG SER A 13 21.040 -6.640 -7.745 1.00 0.00 O ATOM 0 H SER A 13 18.854 -5.697 -9.270 1.00 0.00 H new ATOM 0 HA SER A 13 19.960 -8.086 -10.547 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.970 -8.647 -8.213 1.00 0.00 H new ATOM 0 HB3 SER A 13 21.884 -7.654 -9.330 1.00 0.00 H new ATOM 0 HG SER A 13 21.840 -6.754 -7.190 1.00 0.00 H new ATOM 179 N GLU A 14 17.429 -7.471 -8.977 1.00 0.00 N ATOM 180 CA GLU A 14 16.197 -7.953 -8.376 1.00 0.00 C ATOM 181 C GLU A 14 15.112 -6.877 -8.453 1.00 0.00 C ATOM 182 O GLU A 14 15.205 -5.847 -7.787 1.00 0.00 O ATOM 183 CB GLU A 14 16.429 -8.394 -6.930 1.00 0.00 C ATOM 184 CG GLU A 14 17.288 -7.376 -6.177 1.00 0.00 C ATOM 185 CD GLU A 14 17.583 -7.854 -4.753 1.00 0.00 C ATOM 186 OE1 GLU A 14 17.879 -9.040 -4.547 1.00 0.00 O ATOM 187 OE2 GLU A 14 17.498 -6.943 -3.844 1.00 0.00 O ATOM 0 H GLU A 14 17.359 -6.552 -9.413 1.00 0.00 H new ATOM 0 HA GLU A 14 15.858 -8.824 -8.938 1.00 0.00 H new ATOM 0 HB2 GLU A 14 15.471 -8.512 -6.424 1.00 0.00 H new ATOM 0 HB3 GLU A 14 16.918 -9.368 -6.917 1.00 0.00 H new ATOM 0 HG2 GLU A 14 18.224 -7.218 -6.713 1.00 0.00 H new ATOM 0 HG3 GLU A 14 16.774 -6.415 -6.143 1.00 0.00 H new ATOM 195 N PRO A 15 14.081 -7.160 -9.294 1.00 0.00 N ATOM 196 CA PRO A 15 12.980 -6.228 -9.468 1.00 0.00 C ATOM 197 C PRO A 15 12.044 -6.254 -8.257 1.00 0.00 C ATOM 198 O PRO A 15 11.376 -7.255 -8.006 1.00 0.00 O ATOM 199 CB PRO A 15 12.297 -6.661 -10.755 1.00 0.00 C ATOM 200 CG PRO A 15 12.751 -8.089 -11.007 1.00 0.00 C ATOM 201 CD PRO A 15 13.938 -8.369 -10.100 1.00 0.00 C ATOM 0 HA PRO A 15 13.313 -5.192 -9.538 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.213 -6.607 -10.659 1.00 0.00 H new ATOM 0 HB3 PRO A 15 12.576 -6.010 -11.584 1.00 0.00 H new ATOM 0 HG2 PRO A 15 11.941 -8.789 -10.802 1.00 0.00 H new ATOM 0 HG3 PRO A 15 13.030 -8.222 -12.052 1.00 0.00 H new ATOM 0 HD2 PRO A 15 13.761 -9.244 -9.474 1.00 0.00 H new ATOM 0 HD3 PRO A 15 14.840 -8.569 -10.678 1.00 0.00 H new ATOM 209 N PRO A 16 12.027 -5.111 -7.520 1.00 0.00 N ATOM 210 CA PRO A 16 11.184 -4.993 -6.342 1.00 0.00 C ATOM 211 C PRO A 16 9.717 -4.804 -6.733 1.00 0.00 C ATOM 212 O PRO A 16 8.859 -5.591 -6.336 1.00 0.00 O ATOM 213 CB PRO A 16 11.750 -3.812 -5.570 1.00 0.00 C ATOM 214 CG PRO A 16 12.589 -3.027 -6.566 1.00 0.00 C ATOM 215 CD PRO A 16 12.805 -3.905 -7.788 1.00 0.00 C ATOM 0 HA PRO A 16 11.191 -5.894 -5.728 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.951 -3.194 -5.160 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.356 -4.149 -4.729 1.00 0.00 H new ATOM 0 HG2 PRO A 16 12.084 -2.102 -6.845 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.545 -2.747 -6.123 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.466 -3.409 -8.697 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.861 -4.138 -7.927 1.00 0.00 H new ATOM 223 N GLY A 17 9.475 -3.757 -7.508 1.00 0.00 N ATOM 224 CA GLY A 17 8.127 -3.455 -7.958 1.00 0.00 C ATOM 225 C GLY A 17 8.107 -3.128 -9.452 1.00 0.00 C ATOM 226 O GLY A 17 7.701 -2.036 -9.847 1.00 0.00 O ATOM 0 H GLY A 17 10.190 -3.107 -7.836 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.475 -4.305 -7.760 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.732 -2.611 -7.392 1.00 0.00 H new ATOM 230 N ALA A 18 8.552 -4.094 -10.243 1.00 0.00 N ATOM 231 CA ALA A 18 8.591 -3.922 -11.685 1.00 0.00 C ATOM 232 C ALA A 18 7.298 -3.248 -12.149 1.00 0.00 C ATOM 233 O ALA A 18 6.208 -3.779 -11.942 1.00 0.00 O ATOM 234 CB ALA A 18 8.814 -5.279 -12.356 1.00 0.00 C ATOM 0 H ALA A 18 8.889 -4.998 -9.912 1.00 0.00 H new ATOM 0 HA ALA A 18 9.421 -3.276 -11.972 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.843 -5.150 -13.438 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.759 -5.702 -12.016 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.999 -5.953 -12.093 1.00 0.00 H new ATOM 240 N HIS A 19 7.462 -2.088 -12.768 1.00 0.00 N ATOM 241 CA HIS A 19 6.321 -1.336 -13.264 1.00 0.00 C ATOM 242 C HIS A 19 6.805 -0.039 -13.914 1.00 0.00 C ATOM 243 O HIS A 19 6.925 0.987 -13.247 1.00 0.00 O ATOM 244 CB HIS A 19 5.303 -1.096 -12.147 1.00 0.00 C ATOM 245 CG HIS A 19 3.997 -1.831 -12.338 1.00 0.00 C ATOM 246 ND1 HIS A 19 3.670 -2.973 -11.628 1.00 0.00 N ATOM 247 CD2 HIS A 19 2.942 -1.574 -13.163 1.00 0.00 C ATOM 248 CE1 HIS A 19 2.470 -3.377 -12.018 1.00 0.00 C ATOM 249 NE2 HIS A 19 2.021 -2.509 -12.969 1.00 0.00 N ATOM 0 H HIS A 19 8.368 -1.650 -12.938 1.00 0.00 H new ATOM 0 HA HIS A 19 5.804 -1.914 -14.030 1.00 0.00 H new ATOM 0 HB2 HIS A 19 5.743 -1.399 -11.197 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.100 -0.027 -12.078 1.00 0.00 H new ATOM 0 HD1 HIS A 19 4.253 -3.426 -10.925 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.869 -0.749 -13.857 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.940 -4.242 -11.648 1.00 0.00 H new ATOM 257 N GLY A 20 7.069 -0.127 -15.210 1.00 0.00 N ATOM 258 CA GLY A 20 7.537 1.027 -15.958 1.00 0.00 C ATOM 259 C GLY A 20 6.795 2.295 -15.531 1.00 0.00 C ATOM 260 O GLY A 20 7.317 3.400 -15.671 1.00 0.00 O ATOM 0 H GLY A 20 6.968 -0.980 -15.760 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.608 1.157 -15.800 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.390 0.857 -17.025 1.00 0.00 H new ATOM 264 N GLU A 21 5.590 2.093 -15.019 1.00 0.00 N ATOM 265 CA GLU A 21 4.771 3.207 -14.571 1.00 0.00 C ATOM 266 C GLU A 21 5.638 4.254 -13.868 1.00 0.00 C ATOM 267 O GLU A 21 5.321 5.442 -13.888 1.00 0.00 O ATOM 268 CB GLU A 21 3.644 2.725 -13.655 1.00 0.00 C ATOM 269 CG GLU A 21 2.359 3.517 -13.904 1.00 0.00 C ATOM 270 CD GLU A 21 1.142 2.591 -13.938 1.00 0.00 C ATOM 271 OE1 GLU A 21 0.970 1.760 -13.034 1.00 0.00 O ATOM 272 OE2 GLU A 21 0.357 2.758 -14.948 1.00 0.00 O ATOM 0 H GLU A 21 5.161 1.175 -14.904 1.00 0.00 H new ATOM 0 HA GLU A 21 4.312 3.670 -15.445 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.460 1.664 -13.825 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.946 2.833 -12.613 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.230 4.264 -13.121 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.437 4.056 -14.848 1.00 0.00 H new ATOM 280 N CYS A 22 6.716 3.775 -13.264 1.00 0.00 N ATOM 281 CA CYS A 22 7.630 4.655 -12.557 1.00 0.00 C ATOM 282 C CYS A 22 9.061 4.248 -12.914 1.00 0.00 C ATOM 283 O CYS A 22 9.745 4.955 -13.653 1.00 0.00 O ATOM 284 CB CYS A 22 7.389 4.625 -11.046 1.00 0.00 C ATOM 285 SG CYS A 22 8.201 5.974 -10.113 1.00 0.00 S ATOM 0 H CYS A 22 6.976 2.789 -13.250 1.00 0.00 H new ATOM 0 HA CYS A 22 7.458 5.686 -12.866 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.316 4.670 -10.862 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.739 3.670 -10.655 1.00 0.00 H new ATOM 290 N TYR A 23 9.472 3.110 -12.374 1.00 0.00 N ATOM 291 CA TYR A 23 10.809 2.601 -12.626 1.00 0.00 C ATOM 292 C TYR A 23 10.812 1.632 -13.810 1.00 0.00 C ATOM 293 O TYR A 23 9.836 0.917 -14.035 1.00 0.00 O ATOM 294 CB TYR A 23 11.218 1.844 -11.362 1.00 0.00 C ATOM 295 CG TYR A 23 11.532 2.749 -10.169 1.00 0.00 C ATOM 296 CD1 TYR A 23 10.513 3.186 -9.347 1.00 0.00 C ATOM 297 CD2 TYR A 23 12.835 3.128 -9.914 1.00 0.00 C ATOM 298 CE1 TYR A 23 10.809 4.038 -8.224 1.00 0.00 C ATOM 299 CE2 TYR A 23 13.130 3.980 -8.791 1.00 0.00 C ATOM 300 CZ TYR A 23 12.103 4.393 -8.002 1.00 0.00 C ATOM 301 OH TYR A 23 12.382 5.197 -6.942 1.00 0.00 O ATOM 0 H TYR A 23 8.902 2.526 -11.762 1.00 0.00 H new ATOM 0 HA TYR A 23 11.492 3.417 -12.863 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.416 1.160 -11.085 1.00 0.00 H new ATOM 0 HB3 TYR A 23 12.094 1.235 -11.583 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.494 2.889 -9.546 1.00 0.00 H new ATOM 0 HD2 TYR A 23 13.633 2.786 -10.557 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.021 4.387 -7.573 1.00 0.00 H new ATOM 0 HE2 TYR A 23 14.145 4.284 -8.580 1.00 0.00 H new ATOM 0 HH TYR A 23 13.346 5.367 -6.906 1.00 0.00 H new ATOM 311 N PRO A 24 11.949 1.638 -14.556 1.00 0.00 N ATOM 312 CA PRO A 24 12.092 0.768 -15.711 1.00 0.00 C ATOM 313 C PRO A 24 12.341 -0.678 -15.280 1.00 0.00 C ATOM 314 O PRO A 24 12.724 -1.515 -16.096 1.00 0.00 O ATOM 315 CB PRO A 24 13.244 1.358 -16.507 1.00 0.00 C ATOM 316 CG PRO A 24 14.002 2.255 -15.542 1.00 0.00 C ATOM 317 CD PRO A 24 13.125 2.471 -14.320 1.00 0.00 C ATOM 0 HA PRO A 24 11.188 0.722 -16.318 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.890 0.573 -16.899 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.877 1.926 -17.362 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.948 1.795 -15.256 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.241 3.208 -16.014 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.641 2.178 -13.406 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.851 3.520 -14.209 1.00 0.00 H new ATOM 325 N GLN A 25 12.114 -0.928 -13.999 1.00 0.00 N ATOM 326 CA GLN A 25 12.310 -2.259 -13.450 1.00 0.00 C ATOM 327 C GLN A 25 11.560 -3.295 -14.290 1.00 0.00 C ATOM 328 O GLN A 25 11.851 -4.488 -14.217 1.00 0.00 O ATOM 329 CB GLN A 25 11.870 -2.319 -11.986 1.00 0.00 C ATOM 330 CG GLN A 25 12.818 -1.512 -11.096 1.00 0.00 C ATOM 331 CD GLN A 25 13.800 -2.432 -10.366 1.00 0.00 C ATOM 332 OE1 GLN A 25 13.992 -3.583 -10.720 1.00 0.00 O ATOM 333 NE2 GLN A 25 14.409 -1.860 -9.331 1.00 0.00 N ATOM 0 H GLN A 25 11.796 -0.231 -13.325 1.00 0.00 H new ATOM 0 HA GLN A 25 13.374 -2.492 -13.485 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.856 -1.930 -11.891 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.846 -3.356 -11.652 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.369 -0.794 -11.703 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.242 -0.939 -10.369 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.202 -0.891 -9.089 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.084 -2.390 -8.779 1.00 0.00 H new ATOM 342 N ASP A 26 10.608 -2.802 -15.069 1.00 0.00 N ATOM 343 CA ASP A 26 9.814 -3.670 -15.922 1.00 0.00 C ATOM 344 C ASP A 26 10.747 -4.554 -16.752 1.00 0.00 C ATOM 345 O ASP A 26 10.511 -5.753 -16.892 1.00 0.00 O ATOM 346 CB ASP A 26 8.952 -2.854 -16.888 1.00 0.00 C ATOM 347 CG ASP A 26 8.329 -3.655 -18.033 1.00 0.00 C ATOM 348 OD1 ASP A 26 8.983 -4.516 -18.640 1.00 0.00 O ATOM 349 OD2 ASP A 26 7.102 -3.361 -18.299 1.00 0.00 O ATOM 0 H ASP A 26 10.369 -1.812 -15.127 1.00 0.00 H new ATOM 0 HA ASP A 26 9.168 -4.272 -15.283 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.153 -2.376 -16.322 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.563 -2.057 -17.312 1.00 0.00 H new ATOM 355 N TRP A 27 11.788 -3.927 -17.282 1.00 0.00 N ATOM 356 CA TRP A 27 12.757 -4.642 -18.095 1.00 0.00 C ATOM 357 C TRP A 27 13.092 -5.955 -17.385 1.00 0.00 C ATOM 358 O TRP A 27 13.288 -6.983 -18.033 1.00 0.00 O ATOM 359 CB TRP A 27 13.990 -3.777 -18.366 1.00 0.00 C ATOM 360 CG TRP A 27 13.766 -2.685 -19.414 1.00 0.00 C ATOM 361 CD1 TRP A 27 13.051 -1.559 -19.292 1.00 0.00 C ATOM 362 CD2 TRP A 27 14.293 -2.662 -20.757 1.00 0.00 C ATOM 363 NE1 TRP A 27 13.078 -0.814 -20.453 1.00 0.00 N ATOM 364 CE2 TRP A 27 13.858 -1.506 -21.372 1.00 0.00 C ATOM 365 CE3 TRP A 27 15.111 -3.587 -21.430 1.00 0.00 C ATOM 366 CZ2 TRP A 27 14.188 -1.168 -22.690 1.00 0.00 C ATOM 367 CZ3 TRP A 27 15.432 -3.234 -22.746 1.00 0.00 C ATOM 368 CH2 TRP A 27 15.002 -2.075 -23.380 1.00 0.00 C ATOM 0 H TRP A 27 11.981 -2.932 -17.164 1.00 0.00 H new ATOM 0 HA TRP A 27 12.342 -4.873 -19.076 1.00 0.00 H new ATOM 0 HB2 TRP A 27 14.307 -3.311 -17.433 1.00 0.00 H new ATOM 0 HB3 TRP A 27 14.807 -4.420 -18.695 1.00 0.00 H new ATOM 0 HD1 TRP A 27 12.520 -1.270 -18.397 1.00 0.00 H new ATOM 0 HE1 TRP A 27 12.612 0.080 -20.608 1.00 0.00 H new ATOM 0 HE3 TRP A 27 15.464 -4.497 -20.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 13.834 -0.257 -23.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 16.058 -3.911 -23.308 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.294 -1.874 -24.400 1.00 0.00 H new ATOM 379 N LEU A 28 13.148 -5.879 -16.064 1.00 0.00 N ATOM 380 CA LEU A 28 13.456 -7.049 -15.259 1.00 0.00 C ATOM 381 C LEU A 28 12.218 -7.944 -15.173 1.00 0.00 C ATOM 382 O LEU A 28 11.095 -7.477 -15.360 1.00 0.00 O ATOM 383 CB LEU A 28 14.009 -6.631 -13.895 1.00 0.00 C ATOM 384 CG LEU A 28 15.216 -5.691 -13.920 1.00 0.00 C ATOM 385 CD1 LEU A 28 14.781 -4.236 -13.733 1.00 0.00 C ATOM 386 CD2 LEU A 28 16.262 -6.115 -12.887 1.00 0.00 C ATOM 0 H LEU A 28 12.985 -5.025 -15.530 1.00 0.00 H new ATOM 0 HA LEU A 28 14.244 -7.638 -15.729 1.00 0.00 H new ATOM 0 HB2 LEU A 28 13.209 -6.148 -13.333 1.00 0.00 H new ATOM 0 HB3 LEU A 28 14.286 -7.531 -13.346 1.00 0.00 H new ATOM 0 HG LEU A 28 15.686 -5.763 -14.901 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.658 -3.589 -13.755 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.101 -3.953 -14.537 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.274 -4.128 -12.774 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.109 -5.431 -12.925 1.00 0.00 H new ATOM 0 HD22 LEU A 28 15.820 -6.090 -11.891 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.602 -7.127 -13.108 1.00 0.00 H new ATOM 398 N CYS A 29 12.463 -9.215 -14.889 1.00 0.00 N ATOM 399 CA CYS A 29 11.382 -10.179 -14.776 1.00 0.00 C ATOM 400 C CYS A 29 10.447 -9.994 -15.972 1.00 0.00 C ATOM 401 O CYS A 29 9.356 -9.443 -15.832 1.00 0.00 O ATOM 402 CB CYS A 29 10.641 -10.043 -13.444 1.00 0.00 C ATOM 403 SG CYS A 29 10.926 -11.412 -12.264 1.00 0.00 S ATOM 0 H CYS A 29 13.395 -9.599 -14.734 1.00 0.00 H new ATOM 0 HA CYS A 29 11.789 -11.190 -14.788 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.940 -9.107 -12.972 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.572 -9.972 -13.645 1.00 0.00 H new ATOM 408 N ASP A 30 10.907 -10.466 -17.121 1.00 0.00 N ATOM 409 CA ASP A 30 10.125 -10.360 -18.341 1.00 0.00 C ATOM 410 C ASP A 30 10.207 -11.679 -19.111 1.00 0.00 C ATOM 411 O ASP A 30 9.191 -12.333 -19.341 1.00 0.00 O ATOM 412 CB ASP A 30 10.663 -9.250 -19.246 1.00 0.00 C ATOM 413 CG ASP A 30 12.187 -9.124 -19.278 1.00 0.00 C ATOM 414 OD1 ASP A 30 12.795 -9.312 -18.202 1.00 0.00 O ATOM 415 OD2 ASP A 30 12.710 -8.843 -20.378 1.00 0.00 O ATOM 0 H ASP A 30 11.812 -10.923 -17.233 1.00 0.00 H new ATOM 0 HA ASP A 30 9.096 -10.131 -18.063 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.307 -9.425 -20.261 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.242 -8.299 -18.919 1.00 0.00 H new ATOM 420 N GLY A 31 11.428 -12.031 -19.489 1.00 0.00 N ATOM 421 CA GLY A 31 11.656 -13.261 -20.228 1.00 0.00 C ATOM 422 C GLY A 31 13.140 -13.434 -20.559 1.00 0.00 C ATOM 423 O GLY A 31 13.661 -14.548 -20.527 1.00 0.00 O ATOM 0 H GLY A 31 12.269 -11.486 -19.297 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.309 -14.112 -19.641 1.00 0.00 H new ATOM 0 HA3 GLY A 31 11.073 -13.250 -21.149 1.00 0.00 H new ATOM 427 N HIS A 32 13.778 -12.315 -20.870 1.00 0.00 N ATOM 428 CA HIS A 32 15.192 -12.329 -21.207 1.00 0.00 C ATOM 429 C HIS A 32 15.957 -11.415 -20.247 1.00 0.00 C ATOM 430 O HIS A 32 15.555 -10.276 -20.016 1.00 0.00 O ATOM 431 CB HIS A 32 15.404 -11.957 -22.675 1.00 0.00 C ATOM 432 CG HIS A 32 15.654 -13.141 -23.579 1.00 0.00 C ATOM 433 ND1 HIS A 32 14.664 -13.708 -24.362 1.00 0.00 N ATOM 434 CD2 HIS A 32 16.790 -13.858 -23.815 1.00 0.00 C ATOM 435 CE1 HIS A 32 15.191 -14.720 -25.035 1.00 0.00 C ATOM 436 NE2 HIS A 32 16.509 -14.812 -24.694 1.00 0.00 N ATOM 0 H HIS A 32 13.342 -11.393 -20.896 1.00 0.00 H new ATOM 0 HA HIS A 32 15.588 -13.337 -21.087 1.00 0.00 H new ATOM 0 HB2 HIS A 32 14.527 -11.418 -23.033 1.00 0.00 H new ATOM 0 HB3 HIS A 32 16.249 -11.273 -22.747 1.00 0.00 H new ATOM 0 HD2 HIS A 32 17.755 -13.680 -23.363 1.00 0.00 H new ATOM 0 HE1 HIS A 32 14.669 -15.360 -25.731 1.00 0.00 H new ATOM 0 HE2 HIS A 32 17.169 -15.500 -25.055 1.00 0.00 H new ATOM 444 N PRO A 33 17.075 -11.963 -19.700 1.00 0.00 N ATOM 445 CA PRO A 33 17.900 -11.210 -18.771 1.00 0.00 C ATOM 446 C PRO A 33 18.733 -10.158 -19.506 1.00 0.00 C ATOM 447 O PRO A 33 19.129 -10.365 -20.652 1.00 0.00 O ATOM 448 CB PRO A 33 18.750 -12.254 -18.064 1.00 0.00 C ATOM 449 CG PRO A 33 18.705 -13.492 -18.944 1.00 0.00 C ATOM 450 CD PRO A 33 17.581 -13.309 -19.951 1.00 0.00 C ATOM 0 HA PRO A 33 17.311 -10.641 -18.051 1.00 0.00 H new ATOM 0 HB2 PRO A 33 19.774 -11.903 -17.936 1.00 0.00 H new ATOM 0 HB3 PRO A 33 18.359 -12.467 -17.069 1.00 0.00 H new ATOM 0 HG2 PRO A 33 19.657 -13.631 -19.456 1.00 0.00 H new ATOM 0 HG3 PRO A 33 18.535 -14.383 -18.340 1.00 0.00 H new ATOM 0 HD2 PRO A 33 17.945 -13.411 -20.973 1.00 0.00 H new ATOM 0 HD3 PRO A 33 16.801 -14.058 -19.814 1.00 0.00 H new ATOM 458 N ASP A 34 18.974 -9.053 -18.816 1.00 0.00 N ATOM 459 CA ASP A 34 19.753 -7.968 -19.389 1.00 0.00 C ATOM 460 C ASP A 34 20.337 -7.114 -18.262 1.00 0.00 C ATOM 461 O ASP A 34 20.281 -5.887 -18.316 1.00 0.00 O ATOM 462 CB ASP A 34 18.881 -7.066 -20.264 1.00 0.00 C ATOM 463 CG ASP A 34 17.642 -7.741 -20.856 1.00 0.00 C ATOM 464 OD1 ASP A 34 17.823 -8.504 -21.829 1.00 0.00 O ATOM 465 OD2 ASP A 34 16.543 -7.478 -20.322 1.00 0.00 O ATOM 0 H ASP A 34 18.644 -8.885 -17.866 1.00 0.00 H new ATOM 0 HA ASP A 34 20.543 -8.406 -19.999 1.00 0.00 H new ATOM 0 HB2 ASP A 34 18.561 -6.209 -19.671 1.00 0.00 H new ATOM 0 HB3 ASP A 34 19.490 -6.679 -21.081 1.00 0.00 H new ATOM 470 N CYS A 35 20.883 -7.798 -17.267 1.00 0.00 N ATOM 471 CA CYS A 35 21.476 -7.117 -16.128 1.00 0.00 C ATOM 472 C CYS A 35 22.953 -7.506 -16.052 1.00 0.00 C ATOM 473 O CYS A 35 23.487 -8.117 -16.977 1.00 0.00 O ATOM 474 CB CYS A 35 20.733 -7.436 -14.829 1.00 0.00 C ATOM 475 SG CYS A 35 19.544 -6.154 -14.290 1.00 0.00 S ATOM 0 H CYS A 35 20.927 -8.816 -17.226 1.00 0.00 H new ATOM 0 HA CYS A 35 21.392 -6.038 -16.261 1.00 0.00 H new ATOM 0 HB2 CYS A 35 20.198 -8.378 -14.955 1.00 0.00 H new ATOM 0 HB3 CYS A 35 21.465 -7.589 -14.036 1.00 0.00 H new ATOM 480 N ASP A 36 23.573 -7.137 -14.940 1.00 0.00 N ATOM 481 CA ASP A 36 24.978 -7.440 -14.731 1.00 0.00 C ATOM 482 C ASP A 36 25.286 -8.828 -15.297 1.00 0.00 C ATOM 483 O ASP A 36 26.143 -8.971 -16.168 1.00 0.00 O ATOM 484 CB ASP A 36 25.324 -7.451 -13.241 1.00 0.00 C ATOM 485 CG ASP A 36 26.819 -7.511 -12.924 1.00 0.00 C ATOM 486 OD1 ASP A 36 27.538 -6.508 -13.042 1.00 0.00 O ATOM 487 OD2 ASP A 36 27.248 -8.665 -12.536 1.00 0.00 O ATOM 0 H ASP A 36 23.127 -6.631 -14.175 1.00 0.00 H new ATOM 0 HA ASP A 36 25.566 -6.671 -15.232 1.00 0.00 H new ATOM 0 HB2 ASP A 36 24.906 -6.556 -12.780 1.00 0.00 H new ATOM 0 HB3 ASP A 36 24.835 -8.307 -12.776 1.00 0.00 H new ATOM 493 N ASP A 37 24.571 -9.815 -14.780 1.00 0.00 N ATOM 494 CA ASP A 37 24.757 -11.187 -15.223 1.00 0.00 C ATOM 495 C ASP A 37 23.487 -11.666 -15.929 1.00 0.00 C ATOM 496 O ASP A 37 23.530 -12.056 -17.095 1.00 0.00 O ATOM 497 CB ASP A 37 25.019 -12.118 -14.037 1.00 0.00 C ATOM 498 CG ASP A 37 26.138 -13.138 -14.252 1.00 0.00 C ATOM 499 OD1 ASP A 37 25.953 -14.154 -14.939 1.00 0.00 O ATOM 500 OD2 ASP A 37 27.254 -12.853 -13.671 1.00 0.00 O ATOM 0 H ASP A 37 23.861 -9.693 -14.058 1.00 0.00 H new ATOM 0 HA ASP A 37 25.614 -11.211 -15.896 1.00 0.00 H new ATOM 0 HB2 ASP A 37 25.263 -11.511 -13.165 1.00 0.00 H new ATOM 0 HB3 ASP A 37 24.099 -12.654 -13.805 1.00 0.00 H new ATOM 506 N GLY A 38 22.386 -11.623 -15.193 1.00 0.00 N ATOM 507 CA GLY A 38 21.107 -12.048 -15.734 1.00 0.00 C ATOM 508 C GLY A 38 20.238 -12.689 -14.650 1.00 0.00 C ATOM 509 O GLY A 38 19.616 -13.724 -14.879 1.00 0.00 O ATOM 0 H GLY A 38 22.354 -11.300 -14.226 1.00 0.00 H new ATOM 0 HA2 GLY A 38 20.587 -11.191 -16.163 1.00 0.00 H new ATOM 0 HA3 GLY A 38 21.269 -12.760 -16.543 1.00 0.00 H new ATOM 513 N ARG A 39 20.224 -12.046 -13.491 1.00 0.00 N ATOM 514 CA ARG A 39 19.442 -12.539 -12.370 1.00 0.00 C ATOM 515 C ARG A 39 18.168 -11.709 -12.206 1.00 0.00 C ATOM 516 O ARG A 39 17.287 -12.066 -11.424 1.00 0.00 O ATOM 517 CB ARG A 39 20.248 -12.487 -11.071 1.00 0.00 C ATOM 518 CG ARG A 39 21.106 -11.222 -11.008 1.00 0.00 C ATOM 519 CD ARG A 39 21.690 -11.024 -9.608 1.00 0.00 C ATOM 520 NE ARG A 39 22.907 -10.185 -9.681 1.00 0.00 N ATOM 521 CZ ARG A 39 23.891 -10.198 -8.757 1.00 0.00 C ATOM 522 NH1 ARG A 39 23.808 -11.006 -7.679 1.00 0.00 N ATOM 523 NH2 ARG A 39 24.935 -9.407 -8.922 1.00 0.00 N ATOM 0 H ARG A 39 20.742 -11.187 -13.304 1.00 0.00 H new ATOM 0 HA ARG A 39 19.179 -13.576 -12.579 1.00 0.00 H new ATOM 0 HB2 ARG A 39 19.571 -12.514 -10.217 1.00 0.00 H new ATOM 0 HB3 ARG A 39 20.886 -13.368 -11.000 1.00 0.00 H new ATOM 0 HG2 ARG A 39 21.914 -11.290 -11.737 1.00 0.00 H new ATOM 0 HG3 ARG A 39 20.503 -10.356 -11.280 1.00 0.00 H new ATOM 0 HD2 ARG A 39 20.951 -10.552 -8.960 1.00 0.00 H new ATOM 0 HD3 ARG A 39 21.931 -11.991 -9.165 1.00 0.00 H new ATOM 0 HE ARG A 39 23.009 -9.558 -10.479 1.00 0.00 H new ATOM 0 HH11 ARG A 39 22.997 -11.613 -7.558 1.00 0.00 H new ATOM 0 HH12 ARG A 39 24.556 -11.010 -6.986 1.00 0.00 H new ATOM 0 HH21 ARG A 39 24.989 -8.798 -9.738 1.00 0.00 H new ATOM 0 HH22 ARG A 39 25.687 -9.405 -8.233 1.00 0.00 H new ATOM 536 N ASP A 40 18.109 -10.618 -12.955 1.00 0.00 N ATOM 537 CA ASP A 40 16.957 -9.734 -12.901 1.00 0.00 C ATOM 538 C ASP A 40 15.677 -10.570 -12.954 1.00 0.00 C ATOM 539 O ASP A 40 14.638 -10.154 -12.441 1.00 0.00 O ATOM 540 CB ASP A 40 16.944 -8.774 -14.092 1.00 0.00 C ATOM 541 CG ASP A 40 16.948 -9.447 -15.466 1.00 0.00 C ATOM 542 OD1 ASP A 40 17.587 -10.515 -15.573 1.00 0.00 O ATOM 543 OD2 ASP A 40 16.310 -8.877 -16.378 1.00 0.00 O ATOM 0 H ASP A 40 18.841 -10.326 -13.603 1.00 0.00 H new ATOM 0 HA ASP A 40 17.014 -9.160 -11.976 1.00 0.00 H new ATOM 0 HB2 ASP A 40 16.061 -8.139 -14.018 1.00 0.00 H new ATOM 0 HB3 ASP A 40 17.813 -8.120 -14.022 1.00 0.00 H new ATOM 548 N GLU A 41 15.792 -11.733 -13.579 1.00 0.00 N ATOM 549 CA GLU A 41 14.656 -12.630 -13.705 1.00 0.00 C ATOM 550 C GLU A 41 15.093 -14.077 -13.466 1.00 0.00 C ATOM 551 O GLU A 41 14.602 -14.994 -14.121 1.00 0.00 O ATOM 552 CB GLU A 41 13.987 -12.479 -15.072 1.00 0.00 C ATOM 553 CG GLU A 41 14.939 -12.891 -16.197 1.00 0.00 C ATOM 554 CD GLU A 41 14.620 -12.136 -17.489 1.00 0.00 C ATOM 555 OE1 GLU A 41 14.378 -10.914 -17.387 1.00 0.00 O ATOM 556 OE2 GLU A 41 14.627 -12.797 -18.550 1.00 0.00 O ATOM 0 H GLU A 41 16.654 -12.074 -14.003 1.00 0.00 H new ATOM 0 HA GLU A 41 13.921 -12.362 -12.946 1.00 0.00 H new ATOM 0 HB2 GLU A 41 13.087 -13.092 -15.110 1.00 0.00 H new ATOM 0 HB3 GLU A 41 13.675 -11.445 -15.216 1.00 0.00 H new ATOM 0 HG2 GLU A 41 15.968 -12.691 -15.899 1.00 0.00 H new ATOM 0 HG3 GLU A 41 14.861 -13.964 -16.370 1.00 0.00 H new ATOM 563 N TRP A 42 16.012 -14.235 -12.525 1.00 0.00 N ATOM 564 CA TRP A 42 16.521 -15.555 -12.191 1.00 0.00 C ATOM 565 C TRP A 42 15.324 -16.471 -11.930 1.00 0.00 C ATOM 566 O TRP A 42 14.849 -17.151 -12.838 1.00 0.00 O ATOM 567 CB TRP A 42 17.490 -15.486 -11.009 1.00 0.00 C ATOM 568 CG TRP A 42 18.003 -16.850 -10.543 1.00 0.00 C ATOM 569 CD1 TRP A 42 17.528 -17.616 -9.552 1.00 0.00 C ATOM 570 CD2 TRP A 42 19.116 -17.584 -11.096 1.00 0.00 C ATOM 571 NE1 TRP A 42 18.250 -18.785 -9.424 1.00 0.00 N ATOM 572 CE2 TRP A 42 19.246 -18.765 -10.393 1.00 0.00 C ATOM 573 CE3 TRP A 42 19.984 -17.262 -12.154 1.00 0.00 C ATOM 574 CZ2 TRP A 42 20.234 -19.718 -10.672 1.00 0.00 C ATOM 575 CZ3 TRP A 42 20.965 -18.224 -12.420 1.00 0.00 C ATOM 576 CH2 TRP A 42 21.110 -19.417 -11.722 1.00 0.00 C ATOM 0 H TRP A 42 16.417 -13.472 -11.983 1.00 0.00 H new ATOM 0 HA TRP A 42 17.100 -15.966 -13.018 1.00 0.00 H new ATOM 0 HB2 TRP A 42 18.342 -14.865 -11.287 1.00 0.00 H new ATOM 0 HB3 TRP A 42 16.993 -14.992 -10.174 1.00 0.00 H new ATOM 0 HD1 TRP A 42 16.685 -17.352 -8.931 1.00 0.00 H new ATOM 0 HE1 TRP A 42 18.083 -19.527 -8.744 1.00 0.00 H new ATOM 0 HE3 TRP A 42 19.900 -16.344 -12.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 20.316 -20.635 -10.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 21.658 -18.025 -13.224 1.00 0.00 H new ATOM 0 HH2 TRP A 42 21.895 -20.109 -11.988 1.00 0.00 H new ATOM 587 N GLY A 43 14.872 -16.460 -10.685 1.00 0.00 N ATOM 588 CA GLY A 43 13.739 -17.281 -10.293 1.00 0.00 C ATOM 589 C GLY A 43 12.422 -16.661 -10.763 1.00 0.00 C ATOM 590 O GLY A 43 11.494 -16.494 -9.974 1.00 0.00 O ATOM 0 H GLY A 43 15.270 -15.896 -9.934 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.846 -18.280 -10.716 1.00 0.00 H new ATOM 0 HA3 GLY A 43 13.725 -17.394 -9.209 1.00 0.00 H new ATOM 594 N CYS A 44 12.384 -16.335 -12.047 1.00 0.00 N ATOM 595 CA CYS A 44 11.196 -15.736 -12.632 1.00 0.00 C ATOM 596 C CYS A 44 10.660 -16.684 -13.707 1.00 0.00 C ATOM 597 O CYS A 44 9.448 -16.812 -13.878 1.00 0.00 O ATOM 598 CB CYS A 44 11.483 -14.342 -13.192 1.00 0.00 C ATOM 599 SG CYS A 44 10.148 -13.118 -12.927 1.00 0.00 S ATOM 0 H CYS A 44 13.156 -16.474 -12.698 1.00 0.00 H new ATOM 0 HA CYS A 44 10.438 -15.597 -11.861 1.00 0.00 H new ATOM 0 HB2 CYS A 44 12.398 -13.964 -12.737 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.671 -14.427 -14.262 1.00 0.00 H new