USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 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 Set 1.1: A 28 SER OG : rot 180:sc= -0.101 USER MOD Set 1.2: A 30 HIS : no HD1:sc= -0.22 X(o=-0.32,f=0.18) USER MOD Single : A 5 THR OG1 : rot 50:sc= 0.0818 USER MOD Single : A 6 THR OG1 : rot 35:sc= 0.723 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 143:sc= -0.246 (180deg=-1.02) USER MOD Single : A 20 THR OG1 : rot 77:sc= 0.239 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00978 USER MOD Single : A 25 THR OG1 : rot -143:sc= 0.629 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 1:sc= 1.01 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 -8.992 11.884 -0.256 1.00 0.00 N ATOM 43 CA CYS A 4 -8.887 10.635 -1.003 1.00 0.00 C ATOM 44 C CYS A 4 -7.638 9.860 -0.595 1.00 0.00 C ATOM 45 O CYS A 4 -6.568 10.439 -0.409 1.00 0.00 O ATOM 46 CB CYS A 4 -8.860 10.914 -2.508 1.00 0.00 C ATOM 47 SG CYS A 4 -10.497 10.850 -3.306 1.00 0.00 S ATOM 0 HA CYS A 4 -9.762 10.028 -0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.424 11.899 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.204 10.188 -2.989 1.00 0.00 H new ATOM 52 N THR A 5 -7.783 8.545 -0.459 1.00 0.00 N ATOM 53 CA THR A 5 -6.667 7.690 -0.074 1.00 0.00 C ATOM 54 C THR A 5 -5.614 7.641 -1.177 1.00 0.00 C ATOM 55 O THR A 5 -5.513 6.657 -1.911 1.00 0.00 O ATOM 56 CB THR A 5 -7.164 6.277 0.237 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.823 5.719 -0.886 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.123 6.224 1.406 1.00 0.00 C ATOM 0 H THR A 5 -8.662 8.050 -0.610 1.00 0.00 H new ATOM 0 HA THR A 5 -6.210 8.112 0.821 1.00 0.00 H new ATOM 0 HB THR A 5 -6.272 5.707 0.495 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.258 5.820 -1.680 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.437 5.194 1.573 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.628 6.602 2.300 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.997 6.838 1.188 1.00 0.00 H new ATOM 66 N THR A 6 -4.832 8.710 -1.289 1.00 0.00 N ATOM 67 CA THR A 6 -3.787 8.790 -2.303 1.00 0.00 C ATOM 68 C THR A 6 -2.458 8.280 -1.755 1.00 0.00 C ATOM 69 O THR A 6 -1.835 8.924 -0.911 1.00 0.00 O ATOM 70 CB THR A 6 -3.631 10.230 -2.792 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.279 11.089 -1.722 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.886 10.784 -3.431 1.00 0.00 C ATOM 0 H THR A 6 -4.902 9.533 -0.690 1.00 0.00 H new ATOM 0 HA THR A 6 -4.080 8.159 -3.142 1.00 0.00 H new ATOM 0 HB THR A 6 -2.844 10.195 -3.545 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.703 10.608 -1.092 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.707 11.809 -3.756 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.156 10.173 -4.292 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.700 10.770 -2.706 1.00 0.00 H new ATOM 80 N GLY A 7 -2.030 7.120 -2.242 1.00 0.00 N ATOM 81 CA GLY A 7 -0.777 6.543 -1.790 1.00 0.00 C ATOM 82 C GLY A 7 -0.425 5.267 -2.532 1.00 0.00 C ATOM 83 O GLY A 7 -1.132 4.870 -3.457 1.00 0.00 O ATOM 0 H GLY A 7 -2.528 6.569 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.024 7.270 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.841 6.333 -0.722 1.00 0.00 H new ATOM 87 N PRO A 8 0.674 4.597 -2.144 1.00 0.00 N ATOM 88 CA PRO A 8 1.108 3.353 -2.789 1.00 0.00 C ATOM 89 C PRO A 8 0.174 2.187 -2.486 1.00 0.00 C ATOM 90 O PRO A 8 0.057 1.251 -3.278 1.00 0.00 O ATOM 91 CB PRO A 8 2.491 3.103 -2.184 1.00 0.00 C ATOM 92 CG PRO A 8 2.457 3.792 -0.864 1.00 0.00 C ATOM 93 CD PRO A 8 1.577 4.997 -1.049 1.00 0.00 C ATOM 0 HA PRO A 8 1.113 3.437 -3.876 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.686 2.037 -2.069 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.280 3.505 -2.820 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.061 3.134 -0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.459 4.085 -0.551 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.025 5.235 -0.140 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.157 5.882 -1.310 1.00 0.00 H new ATOM 101 N CYS A 9 -0.488 2.248 -1.336 1.00 0.00 N ATOM 102 CA CYS A 9 -1.412 1.196 -0.928 1.00 0.00 C ATOM 103 C CYS A 9 -2.856 1.684 -0.990 1.00 0.00 C ATOM 104 O CYS A 9 -3.690 1.289 -0.175 1.00 0.00 O ATOM 105 CB CYS A 9 -1.083 0.720 0.487 1.00 0.00 C ATOM 106 SG CYS A 9 0.442 -0.271 0.603 1.00 0.00 S ATOM 0 H CYS A 9 -0.402 3.015 -0.669 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.300 0.361 -1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.989 1.589 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.918 0.128 0.863 1.00 0.00 H new ATOM 111 N CYS A 10 -3.144 2.546 -1.960 1.00 0.00 N ATOM 112 CA CYS A 10 -4.487 3.087 -2.126 1.00 0.00 C ATOM 113 C CYS A 10 -4.589 3.911 -3.406 1.00 0.00 C ATOM 114 O CYS A 10 -3.932 4.943 -3.547 1.00 0.00 O ATOM 115 CB CYS A 10 -4.866 3.949 -0.921 1.00 0.00 C ATOM 116 SG CYS A 10 -3.558 5.100 -0.388 1.00 0.00 S ATOM 0 H CYS A 10 -2.465 2.884 -2.642 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.181 2.249 -2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.761 4.521 -1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.122 3.296 -0.087 1.00 0.00 H new ATOM 121 N ARG A 11 -5.418 3.448 -4.336 1.00 0.00 N ATOM 122 CA ARG A 11 -5.609 4.140 -5.605 1.00 0.00 C ATOM 123 C ARG A 11 -7.093 4.272 -5.930 1.00 0.00 C ATOM 124 O ARG A 11 -7.919 3.521 -5.411 1.00 0.00 O ATOM 125 CB ARG A 11 -4.891 3.394 -6.732 1.00 0.00 C ATOM 126 CG ARG A 11 -4.582 4.265 -7.938 1.00 0.00 C ATOM 127 CD ARG A 11 -3.662 3.554 -8.917 1.00 0.00 C ATOM 128 NE ARG A 11 -2.255 3.853 -8.663 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.277 3.613 -9.533 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.548 3.072 -10.715 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.024 3.915 -9.222 1.00 0.00 N ATOM 0 H ARG A 11 -5.969 2.596 -4.234 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.183 5.139 -5.515 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.960 2.979 -6.346 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.507 2.553 -7.050 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.511 4.535 -8.440 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.116 5.194 -7.608 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.822 2.478 -8.848 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.917 3.850 -9.935 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.007 4.270 -7.766 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.510 2.838 -10.960 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.794 2.890 -11.378 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.190 4.331 -8.316 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.726 3.731 -9.889 1.00 0.00 H new ATOM 145 N GLN A 12 -7.426 5.230 -6.791 1.00 0.00 N ATOM 146 CA GLN A 12 -8.815 5.458 -7.182 1.00 0.00 C ATOM 147 C GLN A 12 -9.641 5.988 -6.012 1.00 0.00 C ATOM 148 O GLN A 12 -10.870 6.015 -6.071 1.00 0.00 O ATOM 149 CB GLN A 12 -9.436 4.164 -7.701 1.00 0.00 C ATOM 150 CG GLN A 12 -10.463 4.376 -8.801 1.00 0.00 C ATOM 151 CD GLN A 12 -11.336 3.157 -9.026 1.00 0.00 C ATOM 152 OE1 GLN A 12 -10.837 2.049 -9.220 1.00 0.00 O ATOM 153 NE2 GLN A 12 -12.649 3.357 -9.003 1.00 0.00 N ATOM 0 H GLN A 12 -6.755 5.860 -7.231 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.818 6.207 -7.974 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.644 3.516 -8.076 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.909 3.640 -6.871 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.093 5.228 -8.545 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.949 4.627 -9.729 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.019 4.293 -8.839 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.287 2.575 -9.150 1.00 0.00 H new ATOM 162 N CYS A 13 -8.958 6.403 -4.948 1.00 0.00 N ATOM 163 CA CYS A 13 -9.623 6.928 -3.757 1.00 0.00 C ATOM 164 C CYS A 13 -10.231 5.799 -2.933 1.00 0.00 C ATOM 165 O CYS A 13 -11.321 5.937 -2.378 1.00 0.00 O ATOM 166 CB CYS A 13 -10.707 7.940 -4.141 1.00 0.00 C ATOM 167 SG CYS A 13 -11.223 9.030 -2.775 1.00 0.00 S ATOM 0 H CYS A 13 -7.940 6.386 -4.886 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.871 7.435 -3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.341 8.554 -4.963 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.579 7.400 -4.510 1.00 0.00 H new ATOM 172 N LYS A 14 -9.516 4.681 -2.855 1.00 0.00 N ATOM 173 CA LYS A 14 -9.980 3.525 -2.097 1.00 0.00 C ATOM 174 C LYS A 14 -8.808 2.635 -1.698 1.00 0.00 C ATOM 175 O LYS A 14 -7.881 2.426 -2.480 1.00 0.00 O ATOM 176 CB LYS A 14 -10.992 2.723 -2.919 1.00 0.00 C ATOM 177 CG LYS A 14 -12.439 3.049 -2.588 1.00 0.00 C ATOM 178 CD LYS A 14 -13.026 2.049 -1.605 1.00 0.00 C ATOM 179 CE LYS A 14 -14.460 2.399 -1.243 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.840 1.870 0.096 1.00 0.00 N ATOM 0 H LYS A 14 -8.612 4.551 -3.308 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.466 3.884 -1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.819 2.912 -3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.821 1.659 -2.753 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.500 4.053 -2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -13.031 3.051 -3.503 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.993 1.049 -2.038 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.417 2.025 -0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.583 3.482 -1.254 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -15.134 1.994 -1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.825 2.130 0.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.747 0.834 0.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.213 2.276 0.820 1.00 0.00 H new ATOM 194 N LEU A 15 -8.855 2.113 -0.476 1.00 0.00 N ATOM 195 CA LEU A 15 -7.795 1.244 0.026 1.00 0.00 C ATOM 196 C LEU A 15 -7.560 0.070 -0.920 1.00 0.00 C ATOM 197 O LEU A 15 -8.470 -0.714 -1.191 1.00 0.00 O ATOM 198 CB LEU A 15 -8.147 0.732 1.425 1.00 0.00 C ATOM 199 CG LEU A 15 -7.100 1.023 2.502 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.755 0.430 2.113 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.978 2.521 2.735 1.00 0.00 C ATOM 0 H LEU A 15 -9.615 2.276 0.185 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.876 1.827 0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.094 1.177 1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.303 -0.346 1.373 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.423 0.556 3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.023 0.647 2.891 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.853 -0.649 1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.424 0.867 1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.229 2.710 3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.678 3.010 1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.940 2.918 3.060 1.00 0.00 H new ATOM 213 N LYS A 16 -6.334 -0.044 -1.421 1.00 0.00 N ATOM 214 CA LYS A 16 -5.979 -1.121 -2.338 1.00 0.00 C ATOM 215 C LYS A 16 -6.272 -2.487 -1.720 1.00 0.00 C ATOM 216 O LYS A 16 -6.189 -2.657 -0.504 1.00 0.00 O ATOM 217 CB LYS A 16 -4.500 -1.027 -2.718 1.00 0.00 C ATOM 218 CG LYS A 16 -4.222 -1.374 -4.171 1.00 0.00 C ATOM 219 CD LYS A 16 -3.074 -0.550 -4.731 1.00 0.00 C ATOM 220 CE LYS A 16 -2.993 -0.663 -6.245 1.00 0.00 C ATOM 221 NZ LYS A 16 -4.298 -0.359 -6.895 1.00 0.00 N ATOM 0 H LYS A 16 -5.570 0.597 -1.207 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.587 -1.013 -3.236 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.146 -0.015 -2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.926 -1.696 -2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.984 -2.435 -4.254 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.119 -1.201 -4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.204 0.495 -4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.135 -0.885 -4.289 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.232 0.022 -6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.677 -1.670 -6.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.132 0.155 -7.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.800 -1.247 -7.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.874 0.228 -6.259 1.00 0.00 H new ATOM 235 N PRO A 17 -6.622 -3.482 -2.553 1.00 0.00 N ATOM 236 CA PRO A 17 -6.928 -4.836 -2.081 1.00 0.00 C ATOM 237 C PRO A 17 -5.813 -5.413 -1.215 1.00 0.00 C ATOM 238 O PRO A 17 -4.631 -5.199 -1.484 1.00 0.00 O ATOM 239 CB PRO A 17 -7.071 -5.643 -3.373 1.00 0.00 C ATOM 240 CG PRO A 17 -7.439 -4.640 -4.410 1.00 0.00 C ATOM 241 CD PRO A 17 -6.745 -3.366 -4.018 1.00 0.00 C ATOM 0 HA PRO A 17 -7.818 -4.855 -1.452 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.141 -6.151 -3.627 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.838 -6.412 -3.276 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.122 -4.968 -5.400 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.519 -4.499 -4.451 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.770 -3.275 -4.497 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.324 -2.488 -4.305 1.00 0.00 H new ATOM 249 N ALA A 18 -6.197 -6.147 -0.176 1.00 0.00 N ATOM 250 CA ALA A 18 -5.229 -6.756 0.728 1.00 0.00 C ATOM 251 C ALA A 18 -4.347 -7.757 -0.009 1.00 0.00 C ATOM 252 O ALA A 18 -4.831 -8.766 -0.522 1.00 0.00 O ATOM 253 CB ALA A 18 -5.944 -7.433 1.888 1.00 0.00 C ATOM 0 H ALA A 18 -7.171 -6.334 0.061 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.588 -5.967 1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.209 -7.884 2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.528 -6.694 2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.608 -8.207 1.504 1.00 0.00 H new ATOM 259 N GLY A 19 -3.050 -7.472 -0.059 1.00 0.00 N ATOM 260 CA GLY A 19 -2.120 -8.358 -0.737 1.00 0.00 C ATOM 261 C GLY A 19 -1.303 -7.652 -1.805 1.00 0.00 C ATOM 262 O GLY A 19 -0.501 -8.281 -2.494 1.00 0.00 O ATOM 0 H GLY A 19 -2.626 -6.643 0.358 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.446 -8.799 -0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.674 -9.178 -1.194 1.00 0.00 H new ATOM 266 N THR A 20 -1.503 -6.343 -1.945 1.00 0.00 N ATOM 267 CA THR A 20 -0.774 -5.562 -2.936 1.00 0.00 C ATOM 268 C THR A 20 0.680 -5.382 -2.519 1.00 0.00 C ATOM 269 O THR A 20 1.070 -5.754 -1.412 1.00 0.00 O ATOM 270 CB THR A 20 -1.436 -4.197 -3.128 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.838 -4.289 -2.948 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.187 -3.597 -4.495 1.00 0.00 C ATOM 0 H THR A 20 -2.163 -5.804 -1.385 1.00 0.00 H new ATOM 0 HA THR A 20 -0.798 -6.104 -3.881 1.00 0.00 H new ATOM 0 HB THR A 20 -0.983 -3.549 -2.377 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.042 -4.337 -1.991 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.685 -2.630 -4.564 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.115 -3.465 -4.645 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.582 -4.263 -5.262 1.00 0.00 H new ATOM 280 N THR A 21 1.480 -4.811 -3.412 1.00 0.00 N ATOM 281 CA THR A 21 2.893 -4.584 -3.134 1.00 0.00 C ATOM 282 C THR A 21 3.172 -3.105 -2.891 1.00 0.00 C ATOM 283 O THR A 21 2.339 -2.248 -3.187 1.00 0.00 O ATOM 284 CB THR A 21 3.754 -5.097 -4.291 1.00 0.00 C ATOM 285 OG1 THR A 21 2.949 -5.449 -5.403 1.00 0.00 O ATOM 286 CG2 THR A 21 4.581 -6.308 -3.922 1.00 0.00 C ATOM 0 H THR A 21 1.175 -4.497 -4.333 1.00 0.00 H new ATOM 0 HA THR A 21 3.150 -5.135 -2.229 1.00 0.00 H new ATOM 0 HB THR A 21 4.426 -4.275 -4.539 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.520 -5.772 -6.131 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.169 -6.623 -4.784 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.250 -6.055 -3.099 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.921 -7.120 -3.616 1.00 0.00 H new ATOM 294 N CYS A 22 4.349 -2.813 -2.349 1.00 0.00 N ATOM 295 CA CYS A 22 4.740 -1.439 -2.064 1.00 0.00 C ATOM 296 C CYS A 22 5.766 -0.943 -3.079 1.00 0.00 C ATOM 297 O CYS A 22 5.462 -0.099 -3.922 1.00 0.00 O ATOM 298 CB CYS A 22 5.309 -1.333 -0.647 1.00 0.00 C ATOM 299 SG CYS A 22 4.582 0.008 0.349 1.00 0.00 S ATOM 0 H CYS A 22 5.049 -3.511 -2.098 1.00 0.00 H new ATOM 0 HA CYS A 22 3.852 -0.811 -2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.151 -2.280 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.386 -1.181 -0.710 1.00 0.00 H new ATOM 304 N TRP A 23 6.981 -1.473 -2.991 1.00 0.00 N ATOM 305 CA TRP A 23 8.052 -1.084 -3.901 1.00 0.00 C ATOM 306 C TRP A 23 8.837 -2.303 -4.370 1.00 0.00 C ATOM 307 O TRP A 23 8.743 -2.710 -5.528 1.00 0.00 O ATOM 308 CB TRP A 23 8.991 -0.086 -3.221 1.00 0.00 C ATOM 309 CG TRP A 23 10.094 0.397 -4.114 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.024 0.614 -5.460 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.434 0.720 -3.724 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.237 1.054 -5.930 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.119 1.127 -4.884 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.120 0.706 -2.506 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.456 1.515 -4.861 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.447 1.092 -2.485 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.103 1.492 -3.656 1.00 0.00 C ATOM 0 H TRP A 23 7.249 -2.173 -2.299 1.00 0.00 H new ATOM 0 HA TRP A 23 7.600 -0.610 -4.772 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.411 0.770 -2.876 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.427 -0.552 -2.337 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.143 0.462 -6.067 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.447 1.288 -6.900 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.622 0.399 -1.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.964 1.823 -5.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.987 1.085 -1.550 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.140 1.788 -3.607 1.00 0.00 H new ATOM 328 N ARG A 24 9.611 -2.880 -3.461 1.00 0.00 N ATOM 329 CA ARG A 24 10.416 -4.055 -3.774 1.00 0.00 C ATOM 330 C ARG A 24 11.407 -3.753 -4.894 1.00 0.00 C ATOM 331 O ARG A 24 11.023 -3.618 -6.056 1.00 0.00 O ATOM 332 CB ARG A 24 9.516 -5.225 -4.176 1.00 0.00 C ATOM 333 CG ARG A 24 10.275 -6.514 -4.440 1.00 0.00 C ATOM 334 CD ARG A 24 9.551 -7.390 -5.449 1.00 0.00 C ATOM 335 NE ARG A 24 10.122 -8.733 -5.518 1.00 0.00 N ATOM 336 CZ ARG A 24 9.498 -9.778 -6.058 1.00 0.00 C ATOM 337 NH1 ARG A 24 8.284 -9.638 -6.578 1.00 0.00 N ATOM 338 NH2 ARG A 24 10.088 -10.965 -6.080 1.00 0.00 N ATOM 0 H ARG A 24 9.699 -2.553 -2.499 1.00 0.00 H new ATOM 0 HA ARG A 24 10.977 -4.328 -2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.786 -5.399 -3.386 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.958 -4.952 -5.072 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.273 -6.280 -4.810 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.401 -7.061 -3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.497 -7.458 -5.180 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.599 -6.925 -6.433 1.00 0.00 H new ATOM 0 HE ARG A 24 11.054 -8.879 -5.130 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.826 -8.727 -6.565 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.810 -10.442 -6.991 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.021 -11.078 -5.683 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.609 -11.765 -6.494 1.00 0.00 H new ATOM 352 N THR A 25 12.683 -3.649 -4.536 1.00 0.00 N ATOM 353 CA THR A 25 13.728 -3.363 -5.511 1.00 0.00 C ATOM 354 C THR A 25 14.548 -4.613 -5.812 1.00 0.00 C ATOM 355 O THR A 25 14.998 -4.816 -6.940 1.00 0.00 O ATOM 356 CB THR A 25 14.643 -2.250 -4.998 1.00 0.00 C ATOM 357 OG1 THR A 25 13.882 -1.182 -4.462 1.00 0.00 O ATOM 358 CG2 THR A 25 15.548 -1.677 -6.067 1.00 0.00 C ATOM 0 H THR A 25 13.017 -3.758 -3.579 1.00 0.00 H new ATOM 0 HA THR A 25 13.249 -3.034 -6.433 1.00 0.00 H new ATOM 0 HB THR A 25 15.263 -2.717 -4.233 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.314 -0.330 -4.682 1.00 0.00 H new ATOM 0 HG21 THR A 25 16.170 -0.893 -5.635 1.00 0.00 H new ATOM 0 HG22 THR A 25 16.185 -2.466 -6.466 1.00 0.00 H new ATOM 0 HG23 THR A 25 14.942 -1.258 -6.871 1.00 0.00 H new ATOM 366 N SER A 26 14.738 -5.448 -4.796 1.00 0.00 N ATOM 367 CA SER A 26 15.503 -6.680 -4.950 1.00 0.00 C ATOM 368 C SER A 26 15.527 -7.472 -3.648 1.00 0.00 C ATOM 369 O SER A 26 15.430 -8.700 -3.654 1.00 0.00 O ATOM 370 CB SER A 26 16.933 -6.366 -5.396 1.00 0.00 C ATOM 371 OG SER A 26 17.426 -7.367 -6.270 1.00 0.00 O ATOM 0 H SER A 26 14.372 -5.294 -3.856 1.00 0.00 H new ATOM 0 HA SER A 26 15.017 -7.286 -5.714 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.957 -5.398 -5.896 1.00 0.00 H new ATOM 0 HB3 SER A 26 17.581 -6.290 -4.523 1.00 0.00 H new ATOM 0 HG SER A 26 18.340 -7.142 -6.542 1.00 0.00 H new ATOM 377 N VAL A 27 15.657 -6.762 -2.535 1.00 0.00 N ATOM 378 CA VAL A 27 15.694 -7.396 -1.222 1.00 0.00 C ATOM 379 C VAL A 27 14.451 -7.049 -0.409 1.00 0.00 C ATOM 380 O VAL A 27 13.969 -7.860 0.382 1.00 0.00 O ATOM 381 CB VAL A 27 16.945 -6.974 -0.429 1.00 0.00 C ATOM 382 CG1 VAL A 27 17.071 -7.793 0.846 1.00 0.00 C ATOM 383 CG2 VAL A 27 18.193 -7.115 -1.288 1.00 0.00 C ATOM 0 H VAL A 27 15.739 -5.745 -2.514 1.00 0.00 H new ATOM 0 HA VAL A 27 15.726 -8.472 -1.392 1.00 0.00 H new ATOM 0 HB VAL A 27 16.840 -5.926 -0.150 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.961 -7.481 1.393 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.189 -7.636 1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 27 17.153 -8.850 0.593 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.067 -6.813 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.305 -8.154 -1.599 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.102 -6.480 -2.169 1.00 0.00 H new ATOM 393 N SER A 28 13.938 -5.840 -0.609 1.00 0.00 N ATOM 394 CA SER A 28 12.751 -5.386 0.106 1.00 0.00 C ATOM 395 C SER A 28 11.500 -6.082 -0.420 1.00 0.00 C ATOM 396 O SER A 28 11.324 -6.235 -1.628 1.00 0.00 O ATOM 397 CB SER A 28 12.599 -3.870 -0.027 1.00 0.00 C ATOM 398 OG SER A 28 11.381 -3.427 0.548 1.00 0.00 O ATOM 0 H SER A 28 14.325 -5.157 -1.260 1.00 0.00 H new ATOM 0 HA SER A 28 12.872 -5.641 1.159 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.437 -3.373 0.461 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.631 -3.589 -1.080 1.00 0.00 H new ATOM 0 HG SER A 28 11.308 -2.454 0.452 1.00 0.00 H new ATOM 404 N SER A 29 10.633 -6.502 0.496 1.00 0.00 N ATOM 405 CA SER A 29 9.398 -7.182 0.125 1.00 0.00 C ATOM 406 C SER A 29 8.233 -6.703 0.985 1.00 0.00 C ATOM 407 O SER A 29 7.832 -7.374 1.935 1.00 0.00 O ATOM 408 CB SER A 29 9.562 -8.697 0.266 1.00 0.00 C ATOM 409 OG SER A 29 10.497 -9.199 -0.673 1.00 0.00 O ATOM 0 H SER A 29 10.763 -6.383 1.501 1.00 0.00 H new ATOM 0 HA SER A 29 9.180 -6.943 -0.916 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.892 -8.938 1.277 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.598 -9.185 0.121 1.00 0.00 H new ATOM 0 HG SER A 29 10.585 -10.169 -0.561 1.00 0.00 H new ATOM 415 N HIS A 30 7.693 -5.537 0.644 1.00 0.00 N ATOM 416 CA HIS A 30 6.574 -4.968 1.385 1.00 0.00 C ATOM 417 C HIS A 30 5.265 -5.159 0.626 1.00 0.00 C ATOM 418 O HIS A 30 5.238 -5.118 -0.604 1.00 0.00 O ATOM 419 CB HIS A 30 6.812 -3.479 1.646 1.00 0.00 C ATOM 420 CG HIS A 30 7.914 -3.213 2.625 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.748 -2.435 3.751 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.203 -3.626 2.642 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.888 -2.380 4.418 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.786 -3.095 3.766 1.00 0.00 N ATOM 0 H HIS A 30 8.012 -4.968 -0.140 1.00 0.00 H new ATOM 0 HA HIS A 30 6.500 -5.490 2.339 1.00 0.00 H new ATOM 0 HB2 HIS A 30 7.048 -2.986 0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.890 -3.032 2.018 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.683 -4.256 1.908 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.056 -1.842 5.339 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.756 -3.231 4.051 1.00 0.00 H new ATOM 433 N TYR A 31 4.182 -5.368 1.367 1.00 0.00 N ATOM 434 CA TYR A 31 2.869 -5.566 0.763 1.00 0.00 C ATOM 435 C TYR A 31 1.802 -4.772 1.509 1.00 0.00 C ATOM 436 O TYR A 31 1.986 -4.402 2.668 1.00 0.00 O ATOM 437 CB TYR A 31 2.506 -7.052 0.758 1.00 0.00 C ATOM 438 CG TYR A 31 3.307 -7.869 -0.231 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.701 -8.431 -1.348 1.00 0.00 C ATOM 440 CD2 TYR A 31 4.668 -8.079 -0.047 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.430 -9.178 -2.254 1.00 0.00 C ATOM 442 CE2 TYR A 31 5.403 -8.825 -0.948 1.00 0.00 C ATOM 443 CZ TYR A 31 4.780 -9.372 -2.049 1.00 0.00 C ATOM 444 OH TYR A 31 5.508 -10.116 -2.949 1.00 0.00 O ATOM 0 H TYR A 31 4.187 -5.405 2.386 1.00 0.00 H new ATOM 0 HA TYR A 31 2.911 -5.206 -0.265 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.658 -7.458 1.758 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.446 -7.157 0.529 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.644 -8.282 -1.511 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.160 -7.652 0.815 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.945 -9.608 -3.118 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.460 -8.979 -0.790 1.00 0.00 H new ATOM 0 HH TYR A 31 6.443 -10.156 -2.660 1.00 0.00 H new ATOM 454 N CYS A 32 0.685 -4.515 0.836 1.00 0.00 N ATOM 455 CA CYS A 32 -0.413 -3.766 1.435 1.00 0.00 C ATOM 456 C CYS A 32 -1.438 -4.708 2.058 1.00 0.00 C ATOM 457 O CYS A 32 -1.825 -5.708 1.453 1.00 0.00 O ATOM 458 CB CYS A 32 -1.087 -2.882 0.384 1.00 0.00 C ATOM 459 SG CYS A 32 0.072 -1.870 -0.591 1.00 0.00 S ATOM 0 H CYS A 32 0.517 -4.815 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.002 -3.134 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.659 -3.515 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.798 -2.223 0.881 1.00 0.00 H new ATOM 464 N THR A 33 -1.874 -4.382 3.270 1.00 0.00 N ATOM 465 CA THR A 33 -2.855 -5.200 3.975 1.00 0.00 C ATOM 466 C THR A 33 -4.276 -4.690 3.737 1.00 0.00 C ATOM 467 O THR A 33 -5.207 -5.072 4.446 1.00 0.00 O ATOM 468 CB THR A 33 -2.552 -5.212 5.475 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.619 -5.798 6.198 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.311 -3.833 6.048 1.00 0.00 C ATOM 0 H THR A 33 -1.564 -3.558 3.785 1.00 0.00 H new ATOM 0 HA THR A 33 -2.787 -6.215 3.584 1.00 0.00 H new ATOM 0 HB THR A 33 -1.637 -5.796 5.580 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.320 -6.081 5.575 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.102 -3.914 7.115 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.460 -3.374 5.545 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.197 -3.216 5.897 1.00 0.00 H new ATOM 478 N GLY A 34 -4.439 -3.828 2.735 1.00 0.00 N ATOM 479 CA GLY A 34 -5.751 -3.287 2.428 1.00 0.00 C ATOM 480 C GLY A 34 -6.426 -2.666 3.636 1.00 0.00 C ATOM 481 O GLY A 34 -7.653 -2.587 3.696 1.00 0.00 O ATOM 0 H GLY A 34 -3.686 -3.496 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.655 -2.536 1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.383 -4.082 2.032 1.00 0.00 H new ATOM 485 N ARG A 35 -5.625 -2.226 4.601 1.00 0.00 N ATOM 486 CA ARG A 35 -6.154 -1.611 5.812 1.00 0.00 C ATOM 487 C ARG A 35 -5.892 -0.109 5.818 1.00 0.00 C ATOM 488 O ARG A 35 -6.707 0.672 6.310 1.00 0.00 O ATOM 489 CB ARG A 35 -5.528 -2.254 7.051 1.00 0.00 C ATOM 490 CG ARG A 35 -6.449 -2.266 8.261 1.00 0.00 C ATOM 491 CD ARG A 35 -7.509 -3.349 8.144 1.00 0.00 C ATOM 492 NE ARG A 35 -7.904 -3.872 9.449 1.00 0.00 N ATOM 493 CZ ARG A 35 -7.187 -4.755 10.142 1.00 0.00 C ATOM 494 NH1 ARG A 35 -6.039 -5.213 9.658 1.00 0.00 N ATOM 495 NH2 ARG A 35 -7.618 -5.179 11.321 1.00 0.00 N ATOM 0 H ARG A 35 -4.607 -2.284 4.567 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.232 -1.774 5.831 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.241 -3.278 6.813 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.614 -1.718 7.306 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.862 -2.427 9.165 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.931 -1.293 8.362 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.384 -2.946 7.635 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.129 -4.163 7.527 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.780 -3.542 9.853 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.702 -4.889 8.751 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.494 -5.889 10.193 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.499 -4.829 11.698 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.069 -5.855 11.852 1.00 0.00 H new ATOM 509 N SER A 36 -4.750 0.288 5.268 1.00 0.00 N ATOM 510 CA SER A 36 -4.380 1.697 5.209 1.00 0.00 C ATOM 511 C SER A 36 -3.297 1.932 4.160 1.00 0.00 C ATOM 512 O SER A 36 -2.665 0.990 3.684 1.00 0.00 O ATOM 513 CB SER A 36 -3.892 2.176 6.578 1.00 0.00 C ATOM 514 OG SER A 36 -3.870 3.591 6.646 1.00 0.00 O ATOM 0 H SER A 36 -4.065 -0.346 4.857 1.00 0.00 H new ATOM 0 HA SER A 36 -5.265 2.267 4.926 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.543 1.782 7.358 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.893 1.784 6.769 1.00 0.00 H new ATOM 0 HG SER A 36 -3.556 3.871 7.531 1.00 0.00 H new ATOM 520 N CYS A 37 -3.089 3.196 3.806 1.00 0.00 N ATOM 521 CA CYS A 37 -2.082 3.556 2.814 1.00 0.00 C ATOM 522 C CYS A 37 -0.676 3.373 3.376 1.00 0.00 C ATOM 523 O CYS A 37 0.268 3.100 2.635 1.00 0.00 O ATOM 524 CB CYS A 37 -2.278 5.004 2.361 1.00 0.00 C ATOM 525 SG CYS A 37 -3.900 5.333 1.600 1.00 0.00 S ATOM 0 H CYS A 37 -3.604 3.988 4.191 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.200 2.895 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.152 5.662 3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.495 5.259 1.647 1.00 0.00 H new ATOM 530 N GLU A 38 -0.544 3.527 4.689 1.00 0.00 N ATOM 531 CA GLU A 38 0.747 3.379 5.350 1.00 0.00 C ATOM 532 C GLU A 38 1.282 1.960 5.191 1.00 0.00 C ATOM 533 O GLU A 38 0.711 1.007 5.722 1.00 0.00 O ATOM 534 CB GLU A 38 0.626 3.727 6.835 1.00 0.00 C ATOM 535 CG GLU A 38 0.435 5.212 7.098 1.00 0.00 C ATOM 536 CD GLU A 38 0.250 5.524 8.570 1.00 0.00 C ATOM 537 OE1 GLU A 38 -0.620 4.893 9.206 1.00 0.00 O ATOM 538 OE2 GLU A 38 0.976 6.399 9.087 1.00 0.00 O ATOM 0 H GLU A 38 -1.315 3.754 5.316 1.00 0.00 H new ATOM 0 HA GLU A 38 1.449 4.067 4.878 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.215 3.180 7.260 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.522 3.387 7.354 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.299 5.758 6.720 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.434 5.567 6.543 1.00 0.00 H new ATOM 545 N CYS A 39 2.382 1.826 4.457 1.00 0.00 N ATOM 546 CA CYS A 39 2.994 0.523 4.229 1.00 0.00 C ATOM 547 C CYS A 39 3.437 -0.108 5.548 1.00 0.00 C ATOM 548 O CYS A 39 3.956 0.580 6.428 1.00 0.00 O ATOM 549 CB CYS A 39 4.193 0.659 3.288 1.00 0.00 C ATOM 550 SG CYS A 39 4.462 -0.787 2.213 1.00 0.00 S ATOM 0 H CYS A 39 2.867 2.604 4.010 1.00 0.00 H new ATOM 0 HA CYS A 39 2.250 -0.126 3.768 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.053 1.541 2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.091 0.828 3.883 1.00 0.00 H new ATOM 555 N PRO A 40 3.240 -1.429 5.706 1.00 0.00 N ATOM 556 CA PRO A 40 3.625 -2.142 6.929 1.00 0.00 C ATOM 557 C PRO A 40 5.079 -1.891 7.312 1.00 0.00 C ATOM 558 O PRO A 40 5.836 -1.288 6.552 1.00 0.00 O ATOM 559 CB PRO A 40 3.413 -3.614 6.567 1.00 0.00 C ATOM 560 CG PRO A 40 2.387 -3.595 5.488 1.00 0.00 C ATOM 561 CD PRO A 40 2.629 -2.331 4.711 1.00 0.00 C ATOM 0 HA PRO A 40 3.043 -1.815 7.791 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.339 -4.075 6.224 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.071 -4.188 7.428 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.479 -4.471 4.846 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.380 -3.610 5.906 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.292 -2.502 3.863 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.701 -1.920 4.313 1.00 0.00 H new ATOM 569 N SER A 41 5.464 -2.359 8.495 1.00 0.00 N ATOM 570 CA SER A 41 6.828 -2.185 8.979 1.00 0.00 C ATOM 571 C SER A 41 7.618 -3.484 8.857 1.00 0.00 C ATOM 572 O SER A 41 8.827 -3.468 8.624 1.00 0.00 O ATOM 573 CB SER A 41 6.820 -1.714 10.434 1.00 0.00 C ATOM 574 OG SER A 41 6.210 -2.676 11.278 1.00 0.00 O ATOM 0 H SER A 41 4.850 -2.862 9.136 1.00 0.00 H new ATOM 0 HA SER A 41 7.311 -1.427 8.363 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.842 -1.530 10.766 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.285 -0.767 10.510 1.00 0.00 H new ATOM 0 HG SER A 41 6.219 -2.352 12.203 1.00 0.00 H new ATOM 580 N TYR A 42 6.927 -4.608 9.017 1.00 0.00 N ATOM 581 CA TYR A 42 7.564 -5.916 8.925 1.00 0.00 C ATOM 582 C TYR A 42 7.311 -6.551 7.559 1.00 0.00 C ATOM 583 O TYR A 42 6.324 -6.238 6.894 1.00 0.00 O ATOM 584 CB TYR A 42 7.047 -6.837 10.031 1.00 0.00 C ATOM 585 CG TYR A 42 5.541 -6.835 10.168 1.00 0.00 C ATOM 586 CD1 TYR A 42 4.906 -5.969 11.050 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.755 -7.698 9.415 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.530 -5.964 11.178 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.378 -7.698 9.537 1.00 0.00 C ATOM 590 CZ TYR A 42 2.771 -6.830 10.419 1.00 0.00 C ATOM 591 OH TYR A 42 1.401 -6.828 10.543 1.00 0.00 O ATOM 0 H TYR A 42 5.926 -4.639 9.211 1.00 0.00 H new ATOM 0 HA TYR A 42 8.638 -5.778 9.048 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.384 -7.854 9.832 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.490 -6.535 10.980 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.497 -5.289 11.645 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.227 -8.380 8.723 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.052 -5.286 11.869 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.781 -8.375 8.944 1.00 0.00 H new ATOM 0 HH TYR A 42 1.017 -7.496 9.938 1.00 0.00 H new ATOM 601 N PRO A 43 8.204 -7.455 7.122 1.00 0.00 N ATOM 602 CA PRO A 43 8.072 -8.134 5.829 1.00 0.00 C ATOM 603 C PRO A 43 6.915 -9.127 5.812 1.00 0.00 C ATOM 604 O PRO A 43 6.338 -9.441 6.853 1.00 0.00 O ATOM 605 CB PRO A 43 9.407 -8.866 5.674 1.00 0.00 C ATOM 606 CG PRO A 43 9.888 -9.076 7.067 1.00 0.00 C ATOM 607 CD PRO A 43 9.410 -7.887 7.854 1.00 0.00 C ATOM 0 HA PRO A 43 7.858 -7.434 5.021 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.280 -9.814 5.152 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.117 -8.276 5.095 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.492 -10.003 7.481 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.975 -9.153 7.097 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.180 -8.154 8.885 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.163 -7.099 7.889 1.00 0.00 H new ATOM 615 N GLY A 44 6.580 -9.617 4.623 1.00 0.00 N ATOM 616 CA GLY A 44 5.493 -10.570 4.493 1.00 0.00 C ATOM 617 C GLY A 44 5.819 -11.694 3.530 1.00 0.00 C ATOM 618 O GLY A 44 5.025 -11.922 2.593 1.00 0.00 O ATOM 619 OXT GLY A 44 6.868 -12.346 3.712 1.00 0.00 O ATOM 0 H GLY A 44 7.042 -9.371 3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.263 -10.990 5.472 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.598 -10.051 4.151 1.00 0.00 H new