USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 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 180:sc= -0.0661 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0911 USER MOD Single : A 12 GLN : amide:sc= -0.139 K(o=-0.14,f=-1.6!) USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= -0.0569 (180deg=-0.377) USER MOD Single : A 16 LYS NZ :NH3+ -107:sc= -0.304 (180deg=-1.41!) USER MOD Single : A 20 THR OG1 : rot 73:sc= 0.598 USER MOD Single : A 21 THR OG1 : rot -86:sc= 0.171 USER MOD Single : A 25 THR OG1 : rot -157:sc= -0.0869 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc=-0.000119 USER MOD Single : A 29 SER OG : rot 87:sc= 0.583 USER MOD Single : A 30 HIS : no HD1:sc= -2.61 K(o=-2.6,f=-2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 150:sc= -0.669 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -8.557 10.286 0.636 1.00 0.00 N ATOM 43 CA CYS A 4 -8.123 9.476 -0.496 1.00 0.00 C ATOM 44 C CYS A 4 -6.736 8.893 -0.248 1.00 0.00 C ATOM 45 O CYS A 4 -6.431 7.782 -0.682 1.00 0.00 O ATOM 46 CB CYS A 4 -8.114 10.312 -1.776 1.00 0.00 C ATOM 47 SG CYS A 4 -9.709 10.340 -2.657 1.00 0.00 S ATOM 0 HA CYS A 4 -8.829 8.654 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.830 11.335 -1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.348 9.923 -2.446 1.00 0.00 H new ATOM 52 N THR A 5 -5.898 9.651 0.453 1.00 0.00 N ATOM 53 CA THR A 5 -4.542 9.210 0.758 1.00 0.00 C ATOM 54 C THR A 5 -3.749 8.970 -0.523 1.00 0.00 C ATOM 55 O THR A 5 -3.556 7.829 -0.941 1.00 0.00 O ATOM 56 CB THR A 5 -4.577 7.933 1.598 1.00 0.00 C ATOM 57 OG1 THR A 5 -5.765 7.871 2.367 1.00 0.00 O ATOM 58 CG2 THR A 5 -3.407 7.811 2.550 1.00 0.00 C ATOM 0 H THR A 5 -6.134 10.573 0.820 1.00 0.00 H new ATOM 0 HA THR A 5 -4.048 9.997 1.328 1.00 0.00 H new ATOM 0 HB THR A 5 -4.528 7.114 0.881 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.769 7.046 2.896 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.493 6.883 3.115 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.476 7.806 1.983 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.408 8.656 3.238 1.00 0.00 H new ATOM 66 N THR A 6 -3.293 10.054 -1.143 1.00 0.00 N ATOM 67 CA THR A 6 -2.522 9.960 -2.377 1.00 0.00 C ATOM 68 C THR A 6 -1.212 9.213 -2.146 1.00 0.00 C ATOM 69 O THR A 6 -0.360 9.656 -1.375 1.00 0.00 O ATOM 70 CB THR A 6 -2.235 11.356 -2.931 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.157 12.306 -1.883 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.284 11.838 -3.910 1.00 0.00 C ATOM 0 H THR A 6 -3.444 11.007 -0.811 1.00 0.00 H new ATOM 0 HA THR A 6 -3.114 9.403 -3.103 1.00 0.00 H new ATOM 0 HB THR A 6 -1.284 11.268 -3.456 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.971 13.192 -2.258 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.020 12.834 -4.265 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.334 11.153 -4.756 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.254 11.874 -3.415 1.00 0.00 H new ATOM 80 N GLY A 7 -1.058 8.077 -2.818 1.00 0.00 N ATOM 81 CA GLY A 7 0.150 7.286 -2.673 1.00 0.00 C ATOM 82 C GLY A 7 0.152 6.060 -3.567 1.00 0.00 C ATOM 83 O GLY A 7 -0.795 5.839 -4.322 1.00 0.00 O ATOM 0 H GLY A 7 -1.749 7.690 -3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.016 7.905 -2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.254 6.974 -1.634 1.00 0.00 H new ATOM 87 N PRO A 8 1.211 5.235 -3.503 1.00 0.00 N ATOM 88 CA PRO A 8 1.319 4.022 -4.320 1.00 0.00 C ATOM 89 C PRO A 8 0.321 2.949 -3.897 1.00 0.00 C ATOM 90 O PRO A 8 -0.201 2.209 -4.730 1.00 0.00 O ATOM 91 CB PRO A 8 2.752 3.548 -4.069 1.00 0.00 C ATOM 92 CG PRO A 8 3.108 4.106 -2.734 1.00 0.00 C ATOM 93 CD PRO A 8 2.385 5.420 -2.629 1.00 0.00 C ATOM 0 HA PRO A 8 1.100 4.218 -5.370 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.815 2.460 -4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.430 3.909 -4.843 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.806 3.429 -1.935 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.185 4.245 -2.644 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.091 5.636 -1.602 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.008 6.249 -2.963 1.00 0.00 H new ATOM 101 N CYS A 9 0.062 2.872 -2.596 1.00 0.00 N ATOM 102 CA CYS A 9 -0.874 1.890 -2.059 1.00 0.00 C ATOM 103 C CYS A 9 -2.302 2.172 -2.525 1.00 0.00 C ATOM 104 O CYS A 9 -3.179 1.315 -2.413 1.00 0.00 O ATOM 105 CB CYS A 9 -0.818 1.887 -0.531 1.00 0.00 C ATOM 106 SG CYS A 9 -1.715 0.504 0.244 1.00 0.00 S ATOM 0 H CYS A 9 0.487 3.478 -1.894 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.580 0.909 -2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.225 1.851 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.230 2.826 -0.161 1.00 0.00 H new ATOM 111 N CYS A 10 -2.531 3.374 -3.047 1.00 0.00 N ATOM 112 CA CYS A 10 -3.853 3.759 -3.527 1.00 0.00 C ATOM 113 C CYS A 10 -3.862 3.881 -5.048 1.00 0.00 C ATOM 114 O CYS A 10 -2.866 4.278 -5.653 1.00 0.00 O ATOM 115 CB CYS A 10 -4.284 5.083 -2.893 1.00 0.00 C ATOM 116 SG CYS A 10 -4.395 5.033 -1.074 1.00 0.00 S ATOM 0 H CYS A 10 -1.818 4.097 -3.148 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.560 2.981 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.576 5.860 -3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.255 5.369 -3.298 1.00 0.00 H new ATOM 121 N ARG A 11 -4.989 3.533 -5.661 1.00 0.00 N ATOM 122 CA ARG A 11 -5.120 3.601 -7.112 1.00 0.00 C ATOM 123 C ARG A 11 -5.187 5.051 -7.590 1.00 0.00 C ATOM 124 O ARG A 11 -4.164 5.650 -7.922 1.00 0.00 O ATOM 125 CB ARG A 11 -6.360 2.827 -7.572 1.00 0.00 C ATOM 126 CG ARG A 11 -6.046 1.443 -8.116 1.00 0.00 C ATOM 127 CD ARG A 11 -7.059 1.014 -9.164 1.00 0.00 C ATOM 128 NE ARG A 11 -7.241 -0.436 -9.189 1.00 0.00 N ATOM 129 CZ ARG A 11 -8.062 -1.066 -10.025 1.00 0.00 C ATOM 130 NH1 ARG A 11 -8.779 -0.379 -10.906 1.00 0.00 N ATOM 131 NH2 ARG A 11 -8.168 -2.387 -9.981 1.00 0.00 N ATOM 0 H ARG A 11 -5.823 3.202 -5.177 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.236 3.141 -7.554 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.050 2.731 -6.734 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.873 3.403 -8.342 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.047 1.440 -8.552 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.039 0.722 -7.298 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.016 1.496 -8.962 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.731 1.355 -10.146 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.707 -0.998 -8.526 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.702 0.637 -10.944 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.407 -0.868 -11.544 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.620 -2.920 -9.306 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.798 -2.870 -10.622 1.00 0.00 H new ATOM 145 N GLN A 12 -6.393 5.612 -7.624 1.00 0.00 N ATOM 146 CA GLN A 12 -6.582 6.990 -8.063 1.00 0.00 C ATOM 147 C GLN A 12 -7.150 7.852 -6.939 1.00 0.00 C ATOM 148 O GLN A 12 -6.999 9.074 -6.947 1.00 0.00 O ATOM 149 CB GLN A 12 -7.514 7.036 -9.275 1.00 0.00 C ATOM 150 CG GLN A 12 -7.431 8.337 -10.057 1.00 0.00 C ATOM 151 CD GLN A 12 -8.780 8.791 -10.578 1.00 0.00 C ATOM 152 OE1 GLN A 12 -9.748 8.031 -10.573 1.00 0.00 O ATOM 153 NE2 GLN A 12 -8.851 10.037 -11.031 1.00 0.00 N ATOM 0 H GLN A 12 -7.252 5.134 -7.353 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.608 7.390 -8.343 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.273 6.206 -9.940 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.540 6.888 -8.939 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.012 9.114 -9.418 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.746 8.210 -10.895 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.023 10.633 -11.016 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.733 10.398 -11.394 1.00 0.00 H new ATOM 162 N CYS A 13 -7.806 7.212 -5.974 1.00 0.00 N ATOM 163 CA CYS A 13 -8.396 7.927 -4.848 1.00 0.00 C ATOM 164 C CYS A 13 -9.093 6.962 -3.892 1.00 0.00 C ATOM 165 O CYS A 13 -10.142 7.279 -3.332 1.00 0.00 O ATOM 166 CB CYS A 13 -9.393 8.976 -5.349 1.00 0.00 C ATOM 167 SG CYS A 13 -9.182 10.623 -4.597 1.00 0.00 S ATOM 0 H CYS A 13 -7.942 6.201 -5.950 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.592 8.427 -4.307 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.295 9.067 -6.431 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.405 8.624 -5.149 1.00 0.00 H new ATOM 172 N LYS A 14 -8.504 5.784 -3.710 1.00 0.00 N ATOM 173 CA LYS A 14 -9.073 4.777 -2.822 1.00 0.00 C ATOM 174 C LYS A 14 -8.042 3.706 -2.484 1.00 0.00 C ATOM 175 O LYS A 14 -7.211 3.345 -3.318 1.00 0.00 O ATOM 176 CB LYS A 14 -10.302 4.134 -3.466 1.00 0.00 C ATOM 177 CG LYS A 14 -11.305 3.596 -2.459 1.00 0.00 C ATOM 178 CD LYS A 14 -11.076 2.120 -2.179 1.00 0.00 C ATOM 179 CE LYS A 14 -12.370 1.417 -1.802 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.315 1.340 -2.951 1.00 0.00 N ATOM 0 H LYS A 14 -7.635 5.504 -4.165 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.373 5.271 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.796 4.870 -4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.978 3.320 -4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.227 4.160 -1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.317 3.743 -2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.645 1.644 -3.060 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.352 2.010 -1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.147 0.411 -1.448 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.844 1.948 -0.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.970 0.545 -2.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.856 2.226 -3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.780 1.195 -3.831 1.00 0.00 H new ATOM 194 N LEU A 15 -8.103 3.200 -1.257 1.00 0.00 N ATOM 195 CA LEU A 15 -7.176 2.169 -0.808 1.00 0.00 C ATOM 196 C LEU A 15 -7.254 0.939 -1.709 1.00 0.00 C ATOM 197 O LEU A 15 -8.295 0.289 -1.797 1.00 0.00 O ATOM 198 CB LEU A 15 -7.478 1.779 0.641 1.00 0.00 C ATOM 199 CG LEU A 15 -6.419 2.202 1.659 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.054 2.452 3.017 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.329 1.145 1.762 1.00 0.00 C ATOM 0 H LEU A 15 -8.785 3.488 -0.556 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.165 2.573 -0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.433 2.220 0.928 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.598 0.697 0.693 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.964 3.132 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.285 2.752 3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.798 3.244 2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.536 1.539 3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.583 1.462 2.491 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.768 0.199 2.080 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.854 1.016 0.789 1.00 0.00 H new ATOM 213 N LYS A 16 -6.147 0.627 -2.375 1.00 0.00 N ATOM 214 CA LYS A 16 -6.093 -0.524 -3.268 1.00 0.00 C ATOM 215 C LYS A 16 -6.443 -1.809 -2.521 1.00 0.00 C ATOM 216 O LYS A 16 -6.311 -1.881 -1.299 1.00 0.00 O ATOM 217 CB LYS A 16 -4.702 -0.647 -3.894 1.00 0.00 C ATOM 218 CG LYS A 16 -4.362 0.485 -4.850 1.00 0.00 C ATOM 219 CD LYS A 16 -2.860 0.621 -5.040 1.00 0.00 C ATOM 220 CE LYS A 16 -2.387 -0.111 -6.286 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.690 0.652 -7.528 1.00 0.00 N ATOM 0 H LYS A 16 -5.276 1.155 -2.313 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.827 -0.373 -4.059 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.957 -0.676 -3.099 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.636 -1.595 -4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.837 0.303 -5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.768 1.421 -4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.596 1.676 -5.114 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.344 0.224 -4.166 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.313 -0.284 -6.219 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.865 -1.089 -6.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.471 0.191 -8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.964 1.624 -7.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.847 0.674 -8.136 1.00 0.00 H new ATOM 235 N PRO A 17 -6.896 -2.845 -3.248 1.00 0.00 N ATOM 236 CA PRO A 17 -7.266 -4.130 -2.646 1.00 0.00 C ATOM 237 C PRO A 17 -6.163 -4.692 -1.754 1.00 0.00 C ATOM 238 O PRO A 17 -4.977 -4.532 -2.041 1.00 0.00 O ATOM 239 CB PRO A 17 -7.489 -5.039 -3.856 1.00 0.00 C ATOM 240 CG PRO A 17 -7.851 -4.112 -4.964 1.00 0.00 C ATOM 241 CD PRO A 17 -7.084 -2.844 -4.711 1.00 0.00 C ATOM 0 HA PRO A 17 -8.138 -4.039 -1.998 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.591 -5.609 -4.094 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.284 -5.761 -3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.589 -4.540 -5.932 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.924 -3.922 -4.979 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -6.130 -2.839 -5.239 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.637 -1.966 -5.045 1.00 0.00 H new ATOM 249 N ALA A 18 -6.564 -5.352 -0.672 1.00 0.00 N ATOM 250 CA ALA A 18 -5.612 -5.941 0.263 1.00 0.00 C ATOM 251 C ALA A 18 -4.685 -6.925 -0.444 1.00 0.00 C ATOM 252 O ALA A 18 -5.115 -7.992 -0.882 1.00 0.00 O ATOM 253 CB ALA A 18 -6.349 -6.631 1.401 1.00 0.00 C ATOM 0 H ALA A 18 -7.543 -5.492 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.000 -5.138 0.675 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.626 -7.066 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.964 -5.903 1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.985 -7.419 0.998 1.00 0.00 H new ATOM 259 N GLY A 19 -3.413 -6.557 -0.552 1.00 0.00 N ATOM 260 CA GLY A 19 -2.445 -7.417 -1.208 1.00 0.00 C ATOM 261 C GLY A 19 -1.569 -6.668 -2.196 1.00 0.00 C ATOM 262 O GLY A 19 -0.604 -7.224 -2.721 1.00 0.00 O ATOM 0 H GLY A 19 -3.035 -5.679 -0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.814 -7.888 -0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.971 -8.217 -1.729 1.00 0.00 H new ATOM 266 N THR A 20 -1.902 -5.405 -2.451 1.00 0.00 N ATOM 267 CA THR A 20 -1.134 -4.588 -3.383 1.00 0.00 C ATOM 268 C THR A 20 0.236 -4.248 -2.806 1.00 0.00 C ATOM 269 O THR A 20 0.345 -3.487 -1.845 1.00 0.00 O ATOM 270 CB THR A 20 -1.894 -3.302 -3.713 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.206 -3.596 -4.160 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.222 -2.466 -4.780 1.00 0.00 C ATOM 0 H THR A 20 -2.697 -4.927 -2.026 1.00 0.00 H new ATOM 0 HA THR A 20 -0.991 -5.162 -4.298 1.00 0.00 H new ATOM 0 HB THR A 20 -1.911 -2.731 -2.785 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.752 -3.890 -3.401 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.813 -1.569 -4.966 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.225 -2.181 -4.444 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.143 -3.045 -5.700 1.00 0.00 H new ATOM 280 N THR A 21 1.280 -4.818 -3.400 1.00 0.00 N ATOM 281 CA THR A 21 2.643 -4.575 -2.944 1.00 0.00 C ATOM 282 C THR A 21 3.125 -3.195 -3.381 1.00 0.00 C ATOM 283 O THR A 21 2.787 -2.724 -4.467 1.00 0.00 O ATOM 284 CB THR A 21 3.587 -5.655 -3.483 1.00 0.00 C ATOM 285 OG1 THR A 21 2.890 -6.563 -4.318 1.00 0.00 O ATOM 286 CG2 THR A 21 4.258 -6.461 -2.391 1.00 0.00 C ATOM 0 H THR A 21 1.208 -5.450 -4.197 1.00 0.00 H new ATOM 0 HA THR A 21 2.647 -4.613 -1.855 1.00 0.00 H new ATOM 0 HB THR A 21 4.353 -5.115 -4.040 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.486 -7.267 -3.770 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.913 -7.208 -2.840 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.846 -5.797 -1.758 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.499 -6.959 -1.788 1.00 0.00 H new ATOM 294 N CYS A 22 3.915 -2.551 -2.528 1.00 0.00 N ATOM 295 CA CYS A 22 4.443 -1.225 -2.826 1.00 0.00 C ATOM 296 C CYS A 22 5.884 -1.311 -3.316 1.00 0.00 C ATOM 297 O CYS A 22 6.157 -1.151 -4.506 1.00 0.00 O ATOM 298 CB CYS A 22 4.366 -0.332 -1.586 1.00 0.00 C ATOM 299 SG CYS A 22 2.747 0.469 -1.347 1.00 0.00 S ATOM 0 H CYS A 22 4.204 -2.926 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 22 3.834 -0.788 -3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.597 -0.931 -0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.134 0.438 -1.658 1.00 0.00 H new ATOM 304 N TRP A 23 6.805 -1.564 -2.391 1.00 0.00 N ATOM 305 CA TRP A 23 8.219 -1.671 -2.729 1.00 0.00 C ATOM 306 C TRP A 23 8.698 -3.115 -2.617 1.00 0.00 C ATOM 307 O TRP A 23 9.321 -3.498 -1.627 1.00 0.00 O ATOM 308 CB TRP A 23 9.053 -0.773 -1.814 1.00 0.00 C ATOM 309 CG TRP A 23 10.493 -0.687 -2.218 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.983 -0.570 -3.487 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.631 -0.712 -1.349 1.00 0.00 C ATOM 312 NE1 TRP A 23 12.356 -0.520 -3.460 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.778 -0.606 -2.159 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.792 -0.813 0.036 1.00 0.00 C ATOM 315 CZ2 TRP A 23 14.066 -0.598 -1.630 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.071 -0.805 0.560 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.193 -0.698 -0.271 1.00 0.00 C ATOM 0 H TRP A 23 6.597 -1.699 -1.402 1.00 0.00 H new ATOM 0 HA TRP A 23 8.345 -1.344 -3.761 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.624 0.229 -1.811 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.991 -1.150 -0.793 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.380 -0.524 -4.381 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.962 -0.433 -4.276 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.933 -0.896 0.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.933 -0.516 -2.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.207 -0.883 1.629 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.179 -0.694 0.170 1.00 0.00 H new ATOM 328 N ARG A 24 8.401 -3.913 -3.638 1.00 0.00 N ATOM 329 CA ARG A 24 8.801 -5.315 -3.654 1.00 0.00 C ATOM 330 C ARG A 24 10.287 -5.453 -3.967 1.00 0.00 C ATOM 331 O ARG A 24 10.772 -4.926 -4.968 1.00 0.00 O ATOM 332 CB ARG A 24 7.976 -6.091 -4.683 1.00 0.00 C ATOM 333 CG ARG A 24 8.133 -5.572 -6.103 1.00 0.00 C ATOM 334 CD ARG A 24 6.838 -5.702 -6.889 1.00 0.00 C ATOM 335 NE ARG A 24 7.080 -6.038 -8.290 1.00 0.00 N ATOM 336 CZ ARG A 24 6.170 -5.904 -9.252 1.00 0.00 C ATOM 337 NH1 ARG A 24 4.958 -5.441 -8.969 1.00 0.00 N ATOM 338 NH2 ARG A 24 6.472 -6.232 -10.501 1.00 0.00 N ATOM 0 H ARG A 24 7.885 -3.612 -4.465 1.00 0.00 H new ATOM 0 HA ARG A 24 8.617 -5.731 -2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.268 -7.141 -4.654 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.924 -6.045 -4.402 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.441 -4.527 -6.078 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.924 -6.126 -6.609 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.214 -6.471 -6.434 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.283 -4.766 -6.831 1.00 0.00 H new ATOM 0 HE ARG A 24 8.000 -6.396 -8.546 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.720 -5.186 -8.010 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.265 -5.340 -9.710 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.402 -6.587 -10.724 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.775 -6.129 -11.238 1.00 0.00 H new ATOM 352 N THR A 25 11.004 -6.166 -3.105 1.00 0.00 N ATOM 353 CA THR A 25 12.436 -6.374 -3.290 1.00 0.00 C ATOM 354 C THR A 25 12.866 -7.727 -2.731 1.00 0.00 C ATOM 355 O THR A 25 12.038 -8.508 -2.264 1.00 0.00 O ATOM 356 CB THR A 25 13.227 -5.255 -2.611 1.00 0.00 C ATOM 357 OG1 THR A 25 12.429 -4.094 -2.465 1.00 0.00 O ATOM 358 CG2 THR A 25 14.476 -4.860 -3.369 1.00 0.00 C ATOM 0 H THR A 25 10.617 -6.609 -2.272 1.00 0.00 H new ATOM 0 HA THR A 25 12.644 -6.360 -4.360 1.00 0.00 H new ATOM 0 HB THR A 25 13.521 -5.657 -1.641 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.008 -3.307 -2.386 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.990 -4.062 -2.833 1.00 0.00 H new ATOM 0 HG22 THR A 25 15.137 -5.722 -3.456 1.00 0.00 H new ATOM 0 HG23 THR A 25 14.202 -4.511 -4.365 1.00 0.00 H new ATOM 366 N SER A 26 14.166 -7.997 -2.784 1.00 0.00 N ATOM 367 CA SER A 26 14.706 -9.255 -2.283 1.00 0.00 C ATOM 368 C SER A 26 14.979 -9.173 -0.785 1.00 0.00 C ATOM 369 O SER A 26 14.875 -10.169 -0.069 1.00 0.00 O ATOM 370 CB SER A 26 15.993 -9.615 -3.028 1.00 0.00 C ATOM 371 OG SER A 26 15.772 -9.679 -4.427 1.00 0.00 O ATOM 0 H SER A 26 14.865 -7.361 -3.169 1.00 0.00 H new ATOM 0 HA SER A 26 13.963 -10.034 -2.456 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.762 -8.873 -2.812 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.367 -10.575 -2.671 1.00 0.00 H new ATOM 0 HG SER A 26 16.610 -9.909 -4.880 1.00 0.00 H new ATOM 377 N VAL A 27 15.328 -7.979 -0.317 1.00 0.00 N ATOM 378 CA VAL A 27 15.615 -7.766 1.096 1.00 0.00 C ATOM 379 C VAL A 27 14.374 -7.294 1.845 1.00 0.00 C ATOM 380 O VAL A 27 14.190 -7.604 3.022 1.00 0.00 O ATOM 381 CB VAL A 27 16.742 -6.734 1.292 1.00 0.00 C ATOM 382 CG1 VAL A 27 17.164 -6.673 2.752 1.00 0.00 C ATOM 383 CG2 VAL A 27 17.928 -7.064 0.399 1.00 0.00 C ATOM 0 H VAL A 27 15.419 -7.144 -0.896 1.00 0.00 H new ATOM 0 HA VAL A 27 15.937 -8.726 1.500 1.00 0.00 H new ATOM 0 HB VAL A 27 16.364 -5.752 1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.961 -5.939 2.870 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.311 -6.384 3.366 1.00 0.00 H new ATOM 0 HG13 VAL A 27 17.523 -7.652 3.068 1.00 0.00 H new ATOM 0 HG21 VAL A 27 18.714 -6.325 0.551 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.308 -8.054 0.650 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.613 -7.050 -0.644 1.00 0.00 H new ATOM 393 N SER A 28 13.524 -6.541 1.154 1.00 0.00 N ATOM 394 CA SER A 28 12.298 -6.025 1.753 1.00 0.00 C ATOM 395 C SER A 28 11.141 -6.084 0.762 1.00 0.00 C ATOM 396 O SER A 28 11.351 -6.168 -0.448 1.00 0.00 O ATOM 397 CB SER A 28 12.505 -4.586 2.229 1.00 0.00 C ATOM 398 OG SER A 28 11.402 -4.139 2.999 1.00 0.00 O ATOM 0 H SER A 28 13.662 -6.275 0.179 1.00 0.00 H new ATOM 0 HA SER A 28 12.050 -6.652 2.610 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.416 -4.524 2.824 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.641 -3.931 1.368 1.00 0.00 H new ATOM 0 HG SER A 28 11.560 -3.217 3.292 1.00 0.00 H new ATOM 404 N SER A 29 9.919 -6.039 1.283 1.00 0.00 N ATOM 405 CA SER A 29 8.728 -6.088 0.444 1.00 0.00 C ATOM 406 C SER A 29 7.475 -5.781 1.258 1.00 0.00 C ATOM 407 O SER A 29 7.000 -6.620 2.023 1.00 0.00 O ATOM 408 CB SER A 29 8.598 -7.462 -0.215 1.00 0.00 C ATOM 409 OG SER A 29 9.433 -7.562 -1.356 1.00 0.00 O ATOM 0 H SER A 29 9.728 -5.969 2.282 1.00 0.00 H new ATOM 0 HA SER A 29 8.830 -5.329 -0.332 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.862 -8.239 0.502 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.561 -7.634 -0.503 1.00 0.00 H new ATOM 0 HG SER A 29 10.325 -7.862 -1.083 1.00 0.00 H new ATOM 415 N HIS A 30 6.946 -4.574 1.088 1.00 0.00 N ATOM 416 CA HIS A 30 5.748 -4.156 1.807 1.00 0.00 C ATOM 417 C HIS A 30 4.491 -4.683 1.122 1.00 0.00 C ATOM 418 O HIS A 30 4.569 -5.381 0.112 1.00 0.00 O ATOM 419 CB HIS A 30 5.690 -2.631 1.902 1.00 0.00 C ATOM 420 CG HIS A 30 6.984 -2.008 2.324 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.182 -0.644 2.376 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.152 -2.570 2.717 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.415 -0.394 2.782 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.023 -1.546 2.995 1.00 0.00 N ATOM 0 H HIS A 30 7.328 -3.868 0.459 1.00 0.00 H new ATOM 0 HA HIS A 30 5.794 -4.574 2.813 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.400 -2.226 0.933 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.912 -2.349 2.611 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.359 -3.627 2.797 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.850 0.585 2.916 1.00 0.00 H new ATOM 0 HE2 HIS A 30 9.985 -1.657 3.315 1.00 0.00 H new ATOM 433 N TYR A 31 3.333 -4.344 1.680 1.00 0.00 N ATOM 434 CA TYR A 31 2.059 -4.783 1.122 1.00 0.00 C ATOM 435 C TYR A 31 0.920 -3.886 1.596 1.00 0.00 C ATOM 436 O TYR A 31 1.057 -3.162 2.583 1.00 0.00 O ATOM 437 CB TYR A 31 1.778 -6.234 1.517 1.00 0.00 C ATOM 438 CG TYR A 31 2.285 -7.244 0.512 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.522 -7.855 0.676 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.527 -7.586 -0.601 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.989 -8.779 -0.240 1.00 0.00 C ATOM 442 CE2 TYR A 31 1.987 -8.509 -1.521 1.00 0.00 C ATOM 443 CZ TYR A 31 3.218 -9.102 -1.336 1.00 0.00 C ATOM 444 OH TYR A 31 3.679 -10.021 -2.251 1.00 0.00 O ATOM 0 H TYR A 31 3.251 -3.767 2.517 1.00 0.00 H new ATOM 0 HA TYR A 31 2.124 -4.715 0.036 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.238 -6.434 2.485 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.703 -6.366 1.642 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.129 -7.604 1.533 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.563 -7.123 -0.750 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.953 -9.245 -0.098 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.385 -8.765 -2.381 1.00 0.00 H new ATOM 0 HH TYR A 31 3.015 -10.136 -2.962 1.00 0.00 H new ATOM 454 N CYS A 32 -0.203 -3.939 0.888 1.00 0.00 N ATOM 455 CA CYS A 32 -1.365 -3.133 1.237 1.00 0.00 C ATOM 456 C CYS A 32 -2.412 -3.977 1.955 1.00 0.00 C ATOM 457 O CYS A 32 -2.882 -4.983 1.425 1.00 0.00 O ATOM 458 CB CYS A 32 -1.973 -2.506 -0.018 1.00 0.00 C ATOM 459 SG CYS A 32 -0.995 -1.135 -0.713 1.00 0.00 S ATOM 0 H CYS A 32 -0.332 -4.532 0.069 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.038 -2.339 1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.087 -3.279 -0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.973 -2.142 0.219 1.00 0.00 H new ATOM 464 N THR A 33 -2.774 -3.560 3.163 1.00 0.00 N ATOM 465 CA THR A 33 -3.768 -4.279 3.951 1.00 0.00 C ATOM 466 C THR A 33 -5.159 -3.683 3.751 1.00 0.00 C ATOM 467 O THR A 33 -6.046 -3.863 4.584 1.00 0.00 O ATOM 468 CB THR A 33 -3.394 -4.245 5.434 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.689 -2.978 5.996 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.930 -4.530 5.688 1.00 0.00 C ATOM 0 H THR A 33 -2.395 -2.729 3.617 1.00 0.00 H new ATOM 0 HA THR A 33 -3.785 -5.314 3.610 1.00 0.00 H new ATOM 0 HB THR A 33 -3.987 -5.032 5.900 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.910 -3.084 6.945 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.732 -4.490 6.759 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.681 -5.521 5.309 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.320 -3.784 5.179 1.00 0.00 H new ATOM 478 N GLY A 34 -5.343 -2.972 2.640 1.00 0.00 N ATOM 479 CA GLY A 34 -6.630 -2.361 2.352 1.00 0.00 C ATOM 480 C GLY A 34 -7.180 -1.567 3.523 1.00 0.00 C ATOM 481 O GLY A 34 -8.393 -1.403 3.655 1.00 0.00 O ATOM 0 H GLY A 34 -4.624 -2.809 1.935 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.530 -1.704 1.488 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.343 -3.139 2.079 1.00 0.00 H new ATOM 485 N ARG A 35 -6.286 -1.076 4.377 1.00 0.00 N ATOM 486 CA ARG A 35 -6.691 -0.297 5.542 1.00 0.00 C ATOM 487 C ARG A 35 -6.078 1.099 5.506 1.00 0.00 C ATOM 488 O ARG A 35 -6.740 2.088 5.821 1.00 0.00 O ATOM 489 CB ARG A 35 -6.278 -1.014 6.829 1.00 0.00 C ATOM 490 CG ARG A 35 -7.296 -2.035 7.310 1.00 0.00 C ATOM 491 CD ARG A 35 -7.199 -2.255 8.810 1.00 0.00 C ATOM 492 NE ARG A 35 -8.508 -2.489 9.416 1.00 0.00 N ATOM 493 CZ ARG A 35 -8.732 -2.470 10.728 1.00 0.00 C ATOM 494 NH1 ARG A 35 -7.739 -2.229 11.574 1.00 0.00 N ATOM 495 NH2 ARG A 35 -9.953 -2.693 11.194 1.00 0.00 N ATOM 0 H ARG A 35 -5.278 -1.204 4.284 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.776 -0.197 5.520 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.323 -1.514 6.666 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.120 -0.273 7.613 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.300 -1.697 7.055 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.137 -2.981 6.792 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.550 -3.107 9.010 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.735 -1.385 9.275 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.296 -2.678 8.797 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.798 -2.057 11.220 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.917 -2.216 12.578 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.720 -2.879 10.547 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.126 -2.679 12.199 1.00 0.00 H new ATOM 509 N SER A 36 -4.811 1.169 5.118 1.00 0.00 N ATOM 510 CA SER A 36 -4.104 2.442 5.037 1.00 0.00 C ATOM 511 C SER A 36 -3.214 2.490 3.800 1.00 0.00 C ATOM 512 O SER A 36 -2.648 1.476 3.392 1.00 0.00 O ATOM 513 CB SER A 36 -3.262 2.662 6.295 1.00 0.00 C ATOM 514 OG SER A 36 -4.015 3.304 7.309 1.00 0.00 O ATOM 0 H SER A 36 -4.251 0.359 4.854 1.00 0.00 H new ATOM 0 HA SER A 36 -4.845 3.238 4.961 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.895 1.704 6.662 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.388 3.265 6.050 1.00 0.00 H new ATOM 0 HG SER A 36 -3.454 3.431 8.102 1.00 0.00 H new ATOM 520 N CYS A 37 -3.093 3.674 3.208 1.00 0.00 N ATOM 521 CA CYS A 37 -2.269 3.850 2.019 1.00 0.00 C ATOM 522 C CYS A 37 -0.785 3.768 2.366 1.00 0.00 C ATOM 523 O CYS A 37 0.052 3.517 1.499 1.00 0.00 O ATOM 524 CB CYS A 37 -2.577 5.192 1.353 1.00 0.00 C ATOM 525 SG CYS A 37 -2.462 5.164 -0.466 1.00 0.00 S ATOM 0 H CYS A 37 -3.554 4.524 3.532 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.504 3.045 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.581 5.505 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.888 5.943 1.738 1.00 0.00 H new ATOM 530 N GLU A 38 -0.464 3.981 3.639 1.00 0.00 N ATOM 531 CA GLU A 38 0.920 3.928 4.096 1.00 0.00 C ATOM 532 C GLU A 38 1.412 2.486 4.168 1.00 0.00 C ATOM 533 O GLU A 38 1.263 1.819 5.191 1.00 0.00 O ATOM 534 CB GLU A 38 1.053 4.594 5.467 1.00 0.00 C ATOM 535 CG GLU A 38 2.414 5.227 5.706 1.00 0.00 C ATOM 536 CD GLU A 38 2.642 6.458 4.850 1.00 0.00 C ATOM 537 OE1 GLU A 38 3.809 6.723 4.491 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.655 7.156 4.539 1.00 0.00 O ATOM 0 H GLU A 38 -1.143 4.192 4.371 1.00 0.00 H new ATOM 0 HA GLU A 38 1.536 4.469 3.377 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.283 5.359 5.566 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.866 3.851 6.242 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.505 5.498 6.758 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.193 4.494 5.497 1.00 0.00 H new ATOM 545 N CYS A 39 1.999 2.011 3.073 1.00 0.00 N ATOM 546 CA CYS A 39 2.513 0.647 3.009 1.00 0.00 C ATOM 547 C CYS A 39 3.511 0.384 4.137 1.00 0.00 C ATOM 548 O CYS A 39 4.625 0.908 4.123 1.00 0.00 O ATOM 549 CB CYS A 39 3.181 0.398 1.655 1.00 0.00 C ATOM 550 SG CYS A 39 2.072 -0.317 0.399 1.00 0.00 S ATOM 0 H CYS A 39 2.130 2.551 2.218 1.00 0.00 H new ATOM 0 HA CYS A 39 1.673 -0.037 3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.578 1.341 1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.030 -0.271 1.798 1.00 0.00 H new ATOM 555 N PRO A 40 3.126 -0.435 5.135 1.00 0.00 N ATOM 556 CA PRO A 40 3.999 -0.759 6.268 1.00 0.00 C ATOM 557 C PRO A 40 5.366 -1.265 5.819 1.00 0.00 C ATOM 558 O PRO A 40 5.585 -1.524 4.636 1.00 0.00 O ATOM 559 CB PRO A 40 3.236 -1.863 7.003 1.00 0.00 C ATOM 560 CG PRO A 40 1.809 -1.643 6.642 1.00 0.00 C ATOM 561 CD PRO A 40 1.817 -1.107 5.237 1.00 0.00 C ATOM 0 HA PRO A 40 4.207 0.116 6.884 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.575 -2.852 6.693 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.386 -1.798 8.081 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.243 -2.573 6.702 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.337 -0.938 7.326 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.717 -1.905 4.502 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.994 -0.412 5.067 1.00 0.00 H new ATOM 569 N SER A 41 6.282 -1.403 6.772 1.00 0.00 N ATOM 570 CA SER A 41 7.629 -1.878 6.476 1.00 0.00 C ATOM 571 C SER A 41 7.889 -3.226 7.142 1.00 0.00 C ATOM 572 O SER A 41 8.672 -3.324 8.087 1.00 0.00 O ATOM 573 CB SER A 41 8.667 -0.855 6.941 1.00 0.00 C ATOM 574 OG SER A 41 9.965 -1.207 6.494 1.00 0.00 O ATOM 0 H SER A 41 6.116 -1.193 7.756 1.00 0.00 H new ATOM 0 HA SER A 41 7.714 -2.005 5.397 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.404 0.133 6.562 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.658 -0.792 8.029 1.00 0.00 H new ATOM 0 HG SER A 41 10.610 -0.537 6.803 1.00 0.00 H new ATOM 580 N TYR A 42 7.225 -4.264 6.643 1.00 0.00 N ATOM 581 CA TYR A 42 7.383 -5.607 7.189 1.00 0.00 C ATOM 582 C TYR A 42 7.875 -6.577 6.117 1.00 0.00 C ATOM 583 O TYR A 42 7.076 -7.232 5.447 1.00 0.00 O ATOM 584 CB TYR A 42 6.058 -6.102 7.772 1.00 0.00 C ATOM 585 CG TYR A 42 5.614 -5.341 9.001 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.491 -5.110 10.053 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.318 -4.854 9.108 1.00 0.00 C ATOM 588 CE1 TYR A 42 6.089 -4.416 11.178 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.908 -4.157 10.230 1.00 0.00 C ATOM 590 CZ TYR A 42 4.797 -3.941 11.261 1.00 0.00 C ATOM 591 OH TYR A 42 4.393 -3.249 12.379 1.00 0.00 O ATOM 0 H TYR A 42 6.573 -4.201 5.862 1.00 0.00 H new ATOM 0 HA TYR A 42 8.128 -5.564 7.983 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.284 -6.025 7.008 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.154 -7.158 8.024 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.504 -5.479 9.991 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.619 -5.022 8.302 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.783 -4.246 11.988 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.897 -3.784 10.298 1.00 0.00 H new ATOM 0 HH TYR A 42 3.455 -2.983 12.278 1.00 0.00 H new ATOM 601 N PRO A 43 9.203 -6.682 5.940 1.00 0.00 N ATOM 602 CA PRO A 43 9.799 -7.578 4.943 1.00 0.00 C ATOM 603 C PRO A 43 9.277 -9.006 5.063 1.00 0.00 C ATOM 604 O PRO A 43 9.492 -9.673 6.075 1.00 0.00 O ATOM 605 CB PRO A 43 11.294 -7.526 5.266 1.00 0.00 C ATOM 606 CG PRO A 43 11.493 -6.209 5.932 1.00 0.00 C ATOM 607 CD PRO A 43 10.227 -5.937 6.697 1.00 0.00 C ATOM 0 HA PRO A 43 9.559 -7.272 3.925 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.586 -8.348 5.919 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.897 -7.607 4.362 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.354 -6.235 6.599 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.682 -5.425 5.198 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.298 -6.285 7.727 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.002 -4.871 6.736 1.00 0.00 H new ATOM 615 N GLY A 44 8.591 -9.468 4.023 1.00 0.00 N ATOM 616 CA GLY A 44 8.049 -10.815 4.032 1.00 0.00 C ATOM 617 C GLY A 44 8.073 -11.459 2.660 1.00 0.00 C ATOM 618 O GLY A 44 9.030 -11.201 1.900 1.00 0.00 O ATOM 619 OXT GLY A 44 7.135 -12.221 2.346 1.00 0.00 O ATOM 0 H GLY A 44 8.401 -8.935 3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.621 -11.429 4.728 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.023 -10.788 4.399 1.00 0.00 H new