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 Set 1.1: A 25 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -162:sc= -0.511 USER MOD Single : A 6 THR OG1 : rot 41:sc= 0.00415 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+ -150:sc= 1.18 (180deg=0.982) USER MOD Single : A 20 THR OG1 : rot 106:sc= -0.742 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 172:sc= 0.726 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -0.309 X(o=-0.31,f=-0.36) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -6:sc= 0.918 USER MOD Single : A 36 SER OG : rot 16:sc= 0.301 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 -10.896 10.312 0.072 1.00 0.00 N ATOM 43 CA CYS A 4 -10.133 9.567 -0.924 1.00 0.00 C ATOM 44 C CYS A 4 -8.689 9.373 -0.469 1.00 0.00 C ATOM 45 O CYS A 4 -7.938 10.337 -0.326 1.00 0.00 O ATOM 46 CB CYS A 4 -10.165 10.294 -2.270 1.00 0.00 C ATOM 47 SG CYS A 4 -11.563 9.817 -3.338 1.00 0.00 S ATOM 0 HA CYS A 4 -10.593 8.585 -1.039 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -10.209 11.368 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.233 10.097 -2.800 1.00 0.00 H new ATOM 52 N THR A 5 -8.309 8.119 -0.242 1.00 0.00 N ATOM 53 CA THR A 5 -6.956 7.794 0.198 1.00 0.00 C ATOM 54 C THR A 5 -5.919 8.328 -0.785 1.00 0.00 C ATOM 55 O THR A 5 -6.262 8.831 -1.854 1.00 0.00 O ATOM 56 CB THR A 5 -6.797 6.281 0.352 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.129 5.616 -0.854 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.658 5.697 1.451 1.00 0.00 C ATOM 0 H THR A 5 -8.920 7.310 -0.356 1.00 0.00 H new ATOM 0 HA THR A 5 -6.792 8.271 1.165 1.00 0.00 H new ATOM 0 HB THR A 5 -5.750 6.126 0.613 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.300 4.669 -0.669 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.497 4.620 1.506 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.391 6.153 2.404 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.708 5.896 1.235 1.00 0.00 H new ATOM 66 N THR A 6 -4.648 8.215 -0.413 1.00 0.00 N ATOM 67 CA THR A 6 -3.559 8.686 -1.261 1.00 0.00 C ATOM 68 C THR A 6 -2.266 7.937 -0.954 1.00 0.00 C ATOM 69 O THR A 6 -1.826 7.882 0.194 1.00 0.00 O ATOM 70 CB THR A 6 -3.348 10.189 -1.069 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.425 10.534 0.303 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.359 11.035 -1.813 1.00 0.00 C ATOM 0 H THR A 6 -4.347 7.802 0.470 1.00 0.00 H new ATOM 0 HA THR A 6 -3.832 8.493 -2.299 1.00 0.00 H new ATOM 0 HB THR A 6 -2.357 10.396 -1.474 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.963 9.855 0.838 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.152 12.090 -1.634 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.291 10.828 -2.881 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.363 10.797 -1.460 1.00 0.00 H new ATOM 80 N GLY A 7 -1.663 7.360 -1.989 1.00 0.00 N ATOM 81 CA GLY A 7 -0.427 6.622 -1.809 1.00 0.00 C ATOM 82 C GLY A 7 -0.288 5.472 -2.791 1.00 0.00 C ATOM 83 O GLY A 7 -1.136 5.296 -3.666 1.00 0.00 O ATOM 0 H GLY A 7 -2.008 7.391 -2.948 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.418 7.300 -1.927 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.384 6.234 -0.791 1.00 0.00 H new ATOM 87 N PRO A 8 0.781 4.666 -2.670 1.00 0.00 N ATOM 88 CA PRO A 8 1.017 3.528 -3.563 1.00 0.00 C ATOM 89 C PRO A 8 0.081 2.357 -3.278 1.00 0.00 C ATOM 90 O PRO A 8 -0.254 1.587 -4.177 1.00 0.00 O ATOM 91 CB PRO A 8 2.464 3.140 -3.259 1.00 0.00 C ATOM 92 CG PRO A 8 2.679 3.567 -1.849 1.00 0.00 C ATOM 93 CD PRO A 8 1.844 4.805 -1.656 1.00 0.00 C ATOM 0 HA PRO A 8 0.836 3.785 -4.607 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.620 2.068 -3.377 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.159 3.639 -3.935 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.379 2.782 -1.154 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.732 3.774 -1.661 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.433 4.858 -0.648 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.429 5.712 -1.810 1.00 0.00 H new ATOM 101 N CYS A 9 -0.336 2.228 -2.023 1.00 0.00 N ATOM 102 CA CYS A 9 -1.231 1.148 -1.623 1.00 0.00 C ATOM 103 C CYS A 9 -2.689 1.600 -1.671 1.00 0.00 C ATOM 104 O CYS A 9 -3.458 1.359 -0.740 1.00 0.00 O ATOM 105 CB CYS A 9 -0.878 0.659 -0.217 1.00 0.00 C ATOM 106 SG CYS A 9 -1.760 -0.852 0.288 1.00 0.00 S ATOM 0 H CYS A 9 -0.069 2.857 -1.266 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.104 0.325 -2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.195 0.474 -0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.099 1.452 0.498 1.00 0.00 H new ATOM 111 N CYS A 10 -3.060 2.254 -2.766 1.00 0.00 N ATOM 112 CA CYS A 10 -4.423 2.742 -2.948 1.00 0.00 C ATOM 113 C CYS A 10 -4.570 3.424 -4.304 1.00 0.00 C ATOM 114 O CYS A 10 -3.582 3.840 -4.909 1.00 0.00 O ATOM 115 CB CYS A 10 -4.803 3.710 -1.825 1.00 0.00 C ATOM 116 SG CYS A 10 -3.651 5.107 -1.618 1.00 0.00 S ATOM 0 H CYS A 10 -2.433 2.459 -3.544 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.099 1.888 -2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.801 4.103 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.857 3.157 -0.887 1.00 0.00 H new ATOM 121 N ARG A 11 -5.806 3.532 -4.779 1.00 0.00 N ATOM 122 CA ARG A 11 -6.075 4.160 -6.068 1.00 0.00 C ATOM 123 C ARG A 11 -6.376 5.647 -5.903 1.00 0.00 C ATOM 124 O ARG A 11 -7.196 6.207 -6.631 1.00 0.00 O ATOM 125 CB ARG A 11 -7.249 3.466 -6.761 1.00 0.00 C ATOM 126 CG ARG A 11 -7.101 3.383 -8.271 1.00 0.00 C ATOM 127 CD ARG A 11 -8.023 2.331 -8.865 1.00 0.00 C ATOM 128 NE ARG A 11 -7.402 1.626 -9.983 1.00 0.00 N ATOM 129 CZ ARG A 11 -6.504 0.654 -9.839 1.00 0.00 C ATOM 130 NH1 ARG A 11 -6.119 0.270 -8.628 1.00 0.00 N ATOM 131 NH2 ARG A 11 -5.988 0.065 -10.909 1.00 0.00 N ATOM 0 H ARG A 11 -6.636 3.194 -4.292 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.182 4.057 -6.684 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.354 2.458 -6.359 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.168 4.001 -6.523 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.323 4.354 -8.713 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.067 3.147 -8.524 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.299 1.613 -8.092 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.944 2.806 -9.203 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.672 1.894 -10.929 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.512 0.720 -7.801 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.431 -0.475 -8.524 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.279 0.357 -11.842 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.300 -0.680 -10.799 1.00 0.00 H new ATOM 145 N GLN A 12 -5.707 6.282 -4.944 1.00 0.00 N ATOM 146 CA GLN A 12 -5.903 7.706 -4.686 1.00 0.00 C ATOM 147 C GLN A 12 -7.331 8.000 -4.234 1.00 0.00 C ATOM 148 O GLN A 12 -7.750 9.157 -4.195 1.00 0.00 O ATOM 149 CB GLN A 12 -5.586 8.514 -5.941 1.00 0.00 C ATOM 150 CG GLN A 12 -4.146 8.997 -6.010 1.00 0.00 C ATOM 151 CD GLN A 12 -3.860 9.799 -7.264 1.00 0.00 C ATOM 152 OE1 GLN A 12 -3.722 11.021 -7.216 1.00 0.00 O ATOM 153 NE2 GLN A 12 -3.768 9.113 -8.397 1.00 0.00 N ATOM 0 H GLN A 12 -5.025 5.833 -4.333 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.225 7.995 -3.883 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.797 7.903 -6.819 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.252 9.376 -5.985 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.930 9.609 -5.134 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.476 8.138 -5.972 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.889 8.100 -8.391 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.576 9.599 -9.273 1.00 0.00 H new ATOM 162 N CYS A 13 -8.076 6.954 -3.896 1.00 0.00 N ATOM 163 CA CYS A 13 -9.455 7.118 -3.452 1.00 0.00 C ATOM 164 C CYS A 13 -9.937 5.908 -2.653 1.00 0.00 C ATOM 165 O CYS A 13 -10.662 6.059 -1.670 1.00 0.00 O ATOM 166 CB CYS A 13 -10.374 7.353 -4.652 1.00 0.00 C ATOM 167 SG CYS A 13 -10.674 9.112 -5.022 1.00 0.00 S ATOM 0 H CYS A 13 -7.750 5.988 -3.921 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.489 7.988 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.937 6.877 -5.530 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.330 6.863 -4.466 1.00 0.00 H new ATOM 172 N LYS A 14 -9.537 4.710 -3.074 1.00 0.00 N ATOM 173 CA LYS A 14 -9.943 3.495 -2.383 1.00 0.00 C ATOM 174 C LYS A 14 -8.739 2.609 -2.097 1.00 0.00 C ATOM 175 O LYS A 14 -7.955 2.302 -2.996 1.00 0.00 O ATOM 176 CB LYS A 14 -10.970 2.727 -3.218 1.00 0.00 C ATOM 177 CG LYS A 14 -12.259 3.496 -3.454 1.00 0.00 C ATOM 178 CD LYS A 14 -13.159 3.464 -2.229 1.00 0.00 C ATOM 179 CE LYS A 14 -14.230 2.394 -2.352 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.695 1.917 -1.020 1.00 0.00 N ATOM 0 H LYS A 14 -8.937 4.558 -3.884 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.398 3.779 -1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.527 2.473 -4.181 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.204 1.787 -2.717 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.026 4.530 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.788 3.069 -4.306 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.558 3.277 -1.339 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.630 4.438 -2.097 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -15.077 2.791 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.838 1.552 -2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.425 1.188 -1.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.892 1.515 -0.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -15.093 2.715 -0.485 1.00 0.00 H new ATOM 194 N LEU A 15 -8.598 2.199 -0.840 1.00 0.00 N ATOM 195 CA LEU A 15 -7.489 1.343 -0.433 1.00 0.00 C ATOM 196 C LEU A 15 -7.304 0.199 -1.421 1.00 0.00 C ATOM 197 O LEU A 15 -8.260 -0.495 -1.769 1.00 0.00 O ATOM 198 CB LEU A 15 -7.734 0.791 0.973 1.00 0.00 C ATOM 199 CG LEU A 15 -6.599 1.041 1.970 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.078 1.911 3.123 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.043 -0.278 2.487 1.00 0.00 C ATOM 0 H LEU A 15 -9.238 2.446 -0.085 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.578 1.942 -0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.649 1.234 1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.905 -0.283 0.901 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.799 1.572 1.453 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.256 2.076 3.820 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.424 2.869 2.736 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.897 1.411 3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.237 -0.081 3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.835 -0.836 2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.658 -0.863 1.652 1.00 0.00 H new ATOM 213 N LYS A 16 -6.073 0.011 -1.878 1.00 0.00 N ATOM 214 CA LYS A 16 -5.773 -1.044 -2.834 1.00 0.00 C ATOM 215 C LYS A 16 -6.198 -2.406 -2.286 1.00 0.00 C ATOM 216 O LYS A 16 -6.482 -2.542 -1.096 1.00 0.00 O ATOM 217 CB LYS A 16 -4.279 -1.052 -3.166 1.00 0.00 C ATOM 218 CG LYS A 16 -3.943 -0.351 -4.472 1.00 0.00 C ATOM 219 CD LYS A 16 -2.479 -0.530 -4.839 1.00 0.00 C ATOM 220 CE LYS A 16 -2.195 -0.041 -6.250 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.777 0.383 -6.417 1.00 0.00 N ATOM 0 H LYS A 16 -5.269 0.574 -1.602 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.335 -0.848 -3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.732 -0.572 -2.354 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.932 -2.084 -3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.570 -0.747 -5.271 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.170 0.711 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.856 0.016 -4.131 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.208 -1.583 -4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.423 -0.835 -6.962 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.854 0.795 -6.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.722 1.135 -7.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.413 0.740 -5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.205 -0.430 -6.724 1.00 0.00 H new ATOM 235 N PRO A 17 -6.249 -3.435 -3.148 1.00 0.00 N ATOM 236 CA PRO A 17 -6.644 -4.787 -2.736 1.00 0.00 C ATOM 237 C PRO A 17 -5.655 -5.405 -1.753 1.00 0.00 C ATOM 238 O PRO A 17 -4.451 -5.438 -2.006 1.00 0.00 O ATOM 239 CB PRO A 17 -6.657 -5.577 -4.049 1.00 0.00 C ATOM 240 CG PRO A 17 -5.773 -4.809 -4.970 1.00 0.00 C ATOM 241 CD PRO A 17 -5.929 -3.365 -4.584 1.00 0.00 C ATOM 0 HA PRO A 17 -7.602 -4.788 -2.216 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.288 -6.592 -3.903 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.667 -5.660 -4.450 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.736 -5.129 -4.873 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.060 -4.968 -6.009 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.016 -2.798 -4.766 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.724 -2.880 -5.151 1.00 0.00 H new ATOM 249 N ALA A 18 -6.173 -5.896 -0.629 1.00 0.00 N ATOM 250 CA ALA A 18 -5.337 -6.517 0.394 1.00 0.00 C ATOM 251 C ALA A 18 -4.475 -7.626 -0.201 1.00 0.00 C ATOM 252 O ALA A 18 -4.952 -8.734 -0.444 1.00 0.00 O ATOM 253 CB ALA A 18 -6.202 -7.066 1.518 1.00 0.00 C ATOM 0 H ALA A 18 -7.168 -5.875 -0.404 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.673 -5.754 0.799 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.567 -7.527 2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.772 -6.253 1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.888 -7.812 1.118 1.00 0.00 H new ATOM 259 N GLY A 19 -3.204 -7.318 -0.436 1.00 0.00 N ATOM 260 CA GLY A 19 -2.297 -8.298 -1.004 1.00 0.00 C ATOM 261 C GLY A 19 -1.302 -7.680 -1.969 1.00 0.00 C ATOM 262 O GLY A 19 -0.291 -8.296 -2.305 1.00 0.00 O ATOM 0 H GLY A 19 -2.786 -6.408 -0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.756 -8.797 -0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.874 -9.064 -1.523 1.00 0.00 H new ATOM 266 N THR A 20 -1.587 -6.459 -2.414 1.00 0.00 N ATOM 267 CA THR A 20 -0.708 -5.758 -3.344 1.00 0.00 C ATOM 268 C THR A 20 0.695 -5.624 -2.764 1.00 0.00 C ATOM 269 O THR A 20 0.939 -5.989 -1.615 1.00 0.00 O ATOM 270 CB THR A 20 -1.274 -4.374 -3.670 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.643 -4.294 -3.315 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.159 -4.011 -5.135 1.00 0.00 C ATOM 0 H THR A 20 -2.420 -5.935 -2.145 1.00 0.00 H new ATOM 0 HA THR A 20 -0.649 -6.342 -4.262 1.00 0.00 H new ATOM 0 HB THR A 20 -0.674 -3.673 -3.089 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.740 -3.750 -2.505 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.579 -3.018 -5.298 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.109 -4.014 -5.429 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.706 -4.739 -5.734 1.00 0.00 H new ATOM 280 N THR A 21 1.612 -5.101 -3.566 1.00 0.00 N ATOM 281 CA THR A 21 2.992 -4.920 -3.130 1.00 0.00 C ATOM 282 C THR A 21 3.382 -3.446 -3.153 1.00 0.00 C ATOM 283 O THR A 21 2.918 -2.683 -4.000 1.00 0.00 O ATOM 284 CB THR A 21 3.943 -5.729 -4.016 1.00 0.00 C ATOM 285 OG1 THR A 21 3.243 -6.331 -5.091 1.00 0.00 O ATOM 286 CG2 THR A 21 4.663 -6.828 -3.266 1.00 0.00 C ATOM 0 H THR A 21 1.427 -4.795 -4.521 1.00 0.00 H new ATOM 0 HA THR A 21 3.072 -5.281 -2.105 1.00 0.00 H new ATOM 0 HB THR A 21 4.679 -5.012 -4.380 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.870 -6.841 -5.645 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.321 -7.364 -3.950 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.254 -6.392 -2.460 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.933 -7.521 -2.847 1.00 0.00 H new ATOM 294 N CYS A 22 4.238 -3.052 -2.215 1.00 0.00 N ATOM 295 CA CYS A 22 4.691 -1.669 -2.126 1.00 0.00 C ATOM 296 C CYS A 22 6.112 -1.526 -2.662 1.00 0.00 C ATOM 297 O CYS A 22 6.343 -0.847 -3.662 1.00 0.00 O ATOM 298 CB CYS A 22 4.628 -1.183 -0.677 1.00 0.00 C ATOM 299 SG CYS A 22 4.600 0.630 -0.502 1.00 0.00 S ATOM 0 H CYS A 22 4.631 -3.671 -1.506 1.00 0.00 H new ATOM 0 HA CYS A 22 4.029 -1.055 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.737 -1.597 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.488 -1.576 -0.135 1.00 0.00 H new ATOM 304 N TRP A 23 7.060 -2.170 -1.990 1.00 0.00 N ATOM 305 CA TRP A 23 8.459 -2.114 -2.398 1.00 0.00 C ATOM 306 C TRP A 23 9.040 -3.517 -2.548 1.00 0.00 C ATOM 307 O TRP A 23 8.680 -4.431 -1.805 1.00 0.00 O ATOM 308 CB TRP A 23 9.278 -1.317 -1.381 1.00 0.00 C ATOM 309 CG TRP A 23 10.422 -0.569 -1.993 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.431 0.072 -3.199 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.726 -0.386 -1.431 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.661 0.643 -3.420 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.473 0.376 -2.349 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.335 -0.790 -0.239 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.796 0.741 -2.112 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.648 -0.428 -0.005 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.366 0.331 -0.938 1.00 0.00 C ATOM 0 H TRP A 23 6.885 -2.737 -1.160 1.00 0.00 H new ATOM 0 HA TRP A 23 8.508 -1.615 -3.366 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.623 -0.610 -0.872 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.663 -1.998 -0.622 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.594 0.123 -3.879 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.926 1.178 -4.247 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.789 -1.375 0.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.352 1.327 -2.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 14.128 -0.735 0.912 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.391 0.598 -0.726 1.00 0.00 H new ATOM 328 N ARG A 24 9.939 -3.680 -3.513 1.00 0.00 N ATOM 329 CA ARG A 24 10.570 -4.971 -3.760 1.00 0.00 C ATOM 330 C ARG A 24 11.613 -4.863 -4.868 1.00 0.00 C ATOM 331 O ARG A 24 11.274 -4.827 -6.051 1.00 0.00 O ATOM 332 CB ARG A 24 9.516 -6.014 -4.136 1.00 0.00 C ATOM 333 CG ARG A 24 8.587 -5.566 -5.253 1.00 0.00 C ATOM 334 CD ARG A 24 8.958 -6.209 -6.580 1.00 0.00 C ATOM 335 NE ARG A 24 8.884 -5.260 -7.689 1.00 0.00 N ATOM 336 CZ ARG A 24 7.745 -4.752 -8.155 1.00 0.00 C ATOM 337 NH1 ARG A 24 6.584 -5.099 -7.613 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.767 -3.895 -9.166 1.00 0.00 N ATOM 0 H ARG A 24 10.247 -2.934 -4.137 1.00 0.00 H new ATOM 0 HA ARG A 24 11.070 -5.284 -2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 24 10.018 -6.933 -4.439 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.922 -6.252 -3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.559 -5.824 -4.998 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.629 -4.481 -5.349 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.968 -6.614 -6.517 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.290 -7.048 -6.776 1.00 0.00 H new ATOM 0 HE ARG A 24 9.756 -4.970 -8.132 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.561 -5.758 -6.835 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.715 -4.706 -7.974 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.656 -3.625 -9.587 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.895 -3.505 -9.523 1.00 0.00 H new ATOM 352 N THR A 25 12.882 -4.812 -4.477 1.00 0.00 N ATOM 353 CA THR A 25 13.974 -4.708 -5.437 1.00 0.00 C ATOM 354 C THR A 25 14.808 -5.985 -5.454 1.00 0.00 C ATOM 355 O THR A 25 15.306 -6.400 -6.501 1.00 0.00 O ATOM 356 CB THR A 25 14.863 -3.510 -5.102 1.00 0.00 C ATOM 357 OG1 THR A 25 15.261 -3.545 -3.743 1.00 0.00 O ATOM 358 CG2 THR A 25 14.190 -2.177 -5.349 1.00 0.00 C ATOM 0 H THR A 25 13.179 -4.841 -3.502 1.00 0.00 H new ATOM 0 HA THR A 25 13.541 -4.565 -6.427 1.00 0.00 H new ATOM 0 HB THR A 25 15.722 -3.594 -5.767 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.830 -2.771 -3.549 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.876 -1.370 -5.091 1.00 0.00 H new ATOM 0 HG22 THR A 25 13.915 -2.097 -6.401 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.294 -2.102 -4.733 1.00 0.00 H new ATOM 366 N SER A 26 14.956 -6.604 -4.287 1.00 0.00 N ATOM 367 CA SER A 26 15.729 -7.835 -4.166 1.00 0.00 C ATOM 368 C SER A 26 15.704 -8.355 -2.734 1.00 0.00 C ATOM 369 O SER A 26 15.614 -9.561 -2.501 1.00 0.00 O ATOM 370 CB SER A 26 17.174 -7.602 -4.611 1.00 0.00 C ATOM 371 OG SER A 26 17.771 -6.547 -3.876 1.00 0.00 O ATOM 0 H SER A 26 14.551 -6.273 -3.411 1.00 0.00 H new ATOM 0 HA SER A 26 15.273 -8.584 -4.813 1.00 0.00 H new ATOM 0 HB2 SER A 26 17.752 -8.516 -4.475 1.00 0.00 H new ATOM 0 HB3 SER A 26 17.197 -7.366 -5.675 1.00 0.00 H new ATOM 0 HG SER A 26 18.694 -6.419 -4.178 1.00 0.00 H new ATOM 377 N VAL A 27 15.784 -7.438 -1.777 1.00 0.00 N ATOM 378 CA VAL A 27 15.770 -7.800 -0.366 1.00 0.00 C ATOM 379 C VAL A 27 14.461 -7.382 0.297 1.00 0.00 C ATOM 380 O VAL A 27 13.975 -8.048 1.211 1.00 0.00 O ATOM 381 CB VAL A 27 16.951 -7.157 0.390 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.856 -5.639 0.344 1.00 0.00 C ATOM 383 CG2 VAL A 27 17.002 -7.653 1.828 1.00 0.00 C ATOM 0 H VAL A 27 15.859 -6.436 -1.954 1.00 0.00 H new ATOM 0 HA VAL A 27 15.866 -8.885 -0.315 1.00 0.00 H new ATOM 0 HB VAL A 27 17.876 -7.454 -0.104 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.698 -5.205 0.883 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.878 -5.304 -0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.924 -5.319 0.809 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.842 -7.188 2.344 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.074 -7.391 2.336 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.127 -8.736 1.835 1.00 0.00 H new ATOM 393 N SER A 28 13.895 -6.275 -0.171 1.00 0.00 N ATOM 394 CA SER A 28 12.642 -5.767 0.375 1.00 0.00 C ATOM 395 C SER A 28 11.446 -6.429 -0.302 1.00 0.00 C ATOM 396 O SER A 28 11.555 -6.937 -1.418 1.00 0.00 O ATOM 397 CB SER A 28 12.564 -4.249 0.204 1.00 0.00 C ATOM 398 OG SER A 28 13.462 -3.590 1.080 1.00 0.00 O ATOM 0 H SER A 28 14.284 -5.712 -0.927 1.00 0.00 H new ATOM 0 HA SER A 28 12.614 -6.007 1.438 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.797 -3.984 -0.827 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.547 -3.910 0.399 1.00 0.00 H new ATOM 0 HG SER A 28 13.484 -2.634 0.867 1.00 0.00 H new ATOM 404 N SER A 29 10.305 -6.417 0.379 1.00 0.00 N ATOM 405 CA SER A 29 9.089 -7.016 -0.157 1.00 0.00 C ATOM 406 C SER A 29 7.889 -6.701 0.732 1.00 0.00 C ATOM 407 O SER A 29 7.449 -7.540 1.518 1.00 0.00 O ATOM 408 CB SER A 29 9.256 -8.531 -0.290 1.00 0.00 C ATOM 409 OG SER A 29 8.542 -9.027 -1.409 1.00 0.00 O ATOM 0 H SER A 29 10.197 -5.999 1.303 1.00 0.00 H new ATOM 0 HA SER A 29 8.909 -6.590 -1.144 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.313 -8.776 -0.392 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.901 -9.020 0.617 1.00 0.00 H new ATOM 0 HG SER A 29 8.666 -9.997 -1.473 1.00 0.00 H new ATOM 415 N HIS A 30 7.365 -5.487 0.600 1.00 0.00 N ATOM 416 CA HIS A 30 6.216 -5.062 1.391 1.00 0.00 C ATOM 417 C HIS A 30 4.910 -5.400 0.678 1.00 0.00 C ATOM 418 O HIS A 30 4.820 -5.315 -0.546 1.00 0.00 O ATOM 419 CB HIS A 30 6.287 -3.558 1.664 1.00 0.00 C ATOM 420 CG HIS A 30 7.351 -3.178 2.647 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.251 -2.083 3.479 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.543 -3.755 2.929 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.335 -2.002 4.229 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.135 -3.005 3.915 1.00 0.00 N ATOM 0 H HIS A 30 7.717 -4.781 -0.046 1.00 0.00 H new ATOM 0 HA HIS A 30 6.241 -5.598 2.340 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.468 -3.035 0.725 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.321 -3.219 2.037 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.463 -1.436 3.510 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.952 -4.640 2.465 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.534 -1.244 4.973 1.00 0.00 H new ATOM 433 N TYR A 31 3.901 -5.783 1.453 1.00 0.00 N ATOM 434 CA TYR A 31 2.600 -6.134 0.896 1.00 0.00 C ATOM 435 C TYR A 31 1.509 -5.216 1.438 1.00 0.00 C ATOM 436 O TYR A 31 1.698 -4.540 2.449 1.00 0.00 O ATOM 437 CB TYR A 31 2.261 -7.591 1.216 1.00 0.00 C ATOM 438 CG TYR A 31 2.931 -8.586 0.296 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.953 -9.407 0.755 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.540 -8.706 -1.032 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.568 -10.318 -0.083 1.00 0.00 C ATOM 442 CE2 TYR A 31 3.149 -9.615 -1.876 1.00 0.00 C ATOM 443 CZ TYR A 31 4.162 -10.418 -1.397 1.00 0.00 C ATOM 444 OH TYR A 31 4.772 -11.324 -2.234 1.00 0.00 O ATOM 0 H TYR A 31 3.959 -5.858 2.469 1.00 0.00 H new ATOM 0 HA TYR A 31 2.651 -6.008 -0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.553 -7.806 2.244 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.181 -7.725 1.157 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.272 -9.332 1.784 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.747 -8.078 -1.411 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.362 -10.948 0.289 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.833 -9.696 -2.906 1.00 0.00 H new ATOM 0 HH TYR A 31 4.368 -11.269 -3.125 1.00 0.00 H new ATOM 454 N CYS A 32 0.366 -5.198 0.759 1.00 0.00 N ATOM 455 CA CYS A 32 -0.755 -4.366 1.171 1.00 0.00 C ATOM 456 C CYS A 32 -1.697 -5.142 2.083 1.00 0.00 C ATOM 457 O CYS A 32 -2.212 -6.196 1.710 1.00 0.00 O ATOM 458 CB CYS A 32 -1.517 -3.857 -0.053 1.00 0.00 C ATOM 459 SG CYS A 32 -0.839 -2.323 -0.765 1.00 0.00 S ATOM 0 H CYS A 32 0.194 -5.752 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.360 -3.514 1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.514 -4.633 -0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.557 -3.688 0.224 1.00 0.00 H new ATOM 464 N THR A 33 -1.919 -4.612 3.279 1.00 0.00 N ATOM 465 CA THR A 33 -2.802 -5.250 4.248 1.00 0.00 C ATOM 466 C THR A 33 -4.267 -4.921 3.962 1.00 0.00 C ATOM 467 O THR A 33 -5.157 -5.327 4.709 1.00 0.00 O ATOM 468 CB THR A 33 -2.442 -4.799 5.662 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.401 -5.261 6.597 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.353 -3.294 5.799 1.00 0.00 C ATOM 0 H THR A 33 -1.499 -3.740 3.602 1.00 0.00 H new ATOM 0 HA THR A 33 -2.669 -6.329 4.164 1.00 0.00 H new ATOM 0 HB THR A 33 -1.460 -5.228 5.864 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.141 -5.691 6.121 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.094 -3.037 6.826 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.586 -2.912 5.125 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.315 -2.848 5.545 1.00 0.00 H new ATOM 478 N GLY A 34 -4.514 -4.181 2.882 1.00 0.00 N ATOM 479 CA GLY A 34 -5.875 -3.814 2.533 1.00 0.00 C ATOM 480 C GLY A 34 -6.602 -3.114 3.668 1.00 0.00 C ATOM 481 O GLY A 34 -7.832 -3.103 3.710 1.00 0.00 O ATOM 0 H GLY A 34 -3.798 -3.831 2.246 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.859 -3.161 1.660 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.428 -4.710 2.251 1.00 0.00 H new ATOM 485 N ARG A 35 -5.841 -2.530 4.589 1.00 0.00 N ATOM 486 CA ARG A 35 -6.421 -1.827 5.729 1.00 0.00 C ATOM 487 C ARG A 35 -6.095 -0.338 5.672 1.00 0.00 C ATOM 488 O ARG A 35 -6.911 0.502 6.054 1.00 0.00 O ATOM 489 CB ARG A 35 -5.907 -2.424 7.040 1.00 0.00 C ATOM 490 CG ARG A 35 -6.758 -3.570 7.562 1.00 0.00 C ATOM 491 CD ARG A 35 -5.923 -4.577 8.336 1.00 0.00 C ATOM 492 NE ARG A 35 -6.676 -5.188 9.429 1.00 0.00 N ATOM 493 CZ ARG A 35 -7.657 -6.070 9.250 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.007 -6.446 8.027 1.00 0.00 N ATOM 495 NH2 ARG A 35 -8.290 -6.577 10.299 1.00 0.00 N ATOM 0 H ARG A 35 -4.821 -2.530 4.568 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.504 -1.946 5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.887 -2.778 6.893 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.866 -1.639 7.795 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.544 -3.176 8.206 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.250 -4.069 6.727 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.573 -5.355 7.658 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.039 -4.082 8.737 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.436 -4.923 10.384 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.524 -6.059 7.217 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.760 -7.122 7.897 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.025 -6.291 11.242 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.042 -7.253 10.163 1.00 0.00 H new ATOM 509 N SER A 36 -4.899 -0.020 5.191 1.00 0.00 N ATOM 510 CA SER A 36 -4.460 1.366 5.079 1.00 0.00 C ATOM 511 C SER A 36 -3.492 1.530 3.912 1.00 0.00 C ATOM 512 O SER A 36 -2.650 0.666 3.669 1.00 0.00 O ATOM 513 CB SER A 36 -3.793 1.820 6.379 1.00 0.00 C ATOM 514 OG SER A 36 -4.760 2.146 7.362 1.00 0.00 O ATOM 0 H SER A 36 -4.214 -0.705 4.871 1.00 0.00 H new ATOM 0 HA SER A 36 -5.336 1.988 4.895 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.142 1.029 6.753 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.162 2.687 6.184 1.00 0.00 H new ATOM 0 HG SER A 36 -5.631 1.783 7.097 1.00 0.00 H new ATOM 520 N CYS A 37 -3.612 2.642 3.193 1.00 0.00 N ATOM 521 CA CYS A 37 -2.740 2.907 2.055 1.00 0.00 C ATOM 522 C CYS A 37 -1.320 3.217 2.520 1.00 0.00 C ATOM 523 O CYS A 37 -0.366 3.107 1.750 1.00 0.00 O ATOM 524 CB CYS A 37 -3.280 4.069 1.219 1.00 0.00 C ATOM 525 SG CYS A 37 -2.292 4.426 -0.272 1.00 0.00 S ATOM 0 H CYS A 37 -4.301 3.371 3.377 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.716 2.010 1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.304 3.844 0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.319 4.964 1.840 1.00 0.00 H new ATOM 530 N GLU A 38 -1.186 3.602 3.786 1.00 0.00 N ATOM 531 CA GLU A 38 0.119 3.923 4.351 1.00 0.00 C ATOM 532 C GLU A 38 0.983 2.671 4.461 1.00 0.00 C ATOM 533 O GLU A 38 0.845 1.890 5.403 1.00 0.00 O ATOM 534 CB GLU A 38 -0.042 4.569 5.729 1.00 0.00 C ATOM 535 CG GLU A 38 0.981 5.656 6.015 1.00 0.00 C ATOM 536 CD GLU A 38 2.169 5.144 6.805 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.048 5.014 8.041 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.221 4.874 6.188 1.00 0.00 O ATOM 0 H GLU A 38 -1.964 3.699 4.438 1.00 0.00 H new ATOM 0 HA GLU A 38 0.614 4.629 3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.043 4.994 5.807 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.037 3.797 6.494 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.330 6.078 5.073 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.502 6.464 6.568 1.00 0.00 H new ATOM 545 N CYS A 39 1.873 2.485 3.491 1.00 0.00 N ATOM 546 CA CYS A 39 2.760 1.326 3.475 1.00 0.00 C ATOM 547 C CYS A 39 3.543 1.215 4.784 1.00 0.00 C ATOM 548 O CYS A 39 4.448 2.008 5.042 1.00 0.00 O ATOM 549 CB CYS A 39 3.731 1.420 2.296 1.00 0.00 C ATOM 550 SG CYS A 39 2.994 0.976 0.690 1.00 0.00 S ATOM 0 H CYS A 39 1.999 3.123 2.705 1.00 0.00 H new ATOM 0 HA CYS A 39 2.145 0.433 3.365 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.118 2.437 2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.582 0.766 2.487 1.00 0.00 H new ATOM 555 N PRO A 40 3.206 0.225 5.632 1.00 0.00 N ATOM 556 CA PRO A 40 3.887 0.022 6.915 1.00 0.00 C ATOM 557 C PRO A 40 5.320 -0.469 6.739 1.00 0.00 C ATOM 558 O PRO A 40 5.773 -0.701 5.618 1.00 0.00 O ATOM 559 CB PRO A 40 3.037 -1.047 7.606 1.00 0.00 C ATOM 560 CG PRO A 40 2.379 -1.785 6.493 1.00 0.00 C ATOM 561 CD PRO A 40 2.140 -0.771 5.410 1.00 0.00 C ATOM 0 HA PRO A 40 3.971 0.949 7.481 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.653 -1.712 8.212 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.301 -0.598 8.273 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.012 -2.597 6.135 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.441 -2.233 6.822 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.209 -1.219 4.418 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.149 -0.324 5.490 1.00 0.00 H new ATOM 569 N SER A 41 6.028 -0.626 7.852 1.00 0.00 N ATOM 570 CA SER A 41 7.410 -1.090 7.821 1.00 0.00 C ATOM 571 C SER A 41 7.499 -2.561 8.214 1.00 0.00 C ATOM 572 O SER A 41 8.439 -2.977 8.891 1.00 0.00 O ATOM 573 CB SER A 41 8.274 -0.246 8.759 1.00 0.00 C ATOM 574 OG SER A 41 8.690 0.954 8.128 1.00 0.00 O ATOM 0 H SER A 41 5.667 -0.439 8.788 1.00 0.00 H new ATOM 0 HA SER A 41 7.781 -0.982 6.802 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.712 -0.010 9.662 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.148 -0.820 9.068 1.00 0.00 H new ATOM 0 HG SER A 41 9.239 1.477 8.749 1.00 0.00 H new ATOM 580 N TYR A 42 6.513 -3.343 7.785 1.00 0.00 N ATOM 581 CA TYR A 42 6.480 -4.769 8.092 1.00 0.00 C ATOM 582 C TYR A 42 6.632 -5.603 6.822 1.00 0.00 C ATOM 583 O TYR A 42 5.641 -5.988 6.201 1.00 0.00 O ATOM 584 CB TYR A 42 5.172 -5.129 8.799 1.00 0.00 C ATOM 585 CG TYR A 42 4.878 -4.266 10.005 1.00 0.00 C ATOM 586 CD1 TYR A 42 3.776 -3.420 10.026 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.702 -4.297 11.123 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.504 -2.630 11.127 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.437 -3.510 12.228 1.00 0.00 C ATOM 590 CZ TYR A 42 4.337 -2.679 12.224 1.00 0.00 C ATOM 591 OH TYR A 42 4.069 -1.894 13.322 1.00 0.00 O ATOM 0 H TYR A 42 5.727 -3.014 7.224 1.00 0.00 H new ATOM 0 HA TYR A 42 7.317 -4.993 8.754 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.349 -5.040 8.090 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.213 -6.173 9.111 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.121 -3.379 9.168 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.564 -4.947 11.129 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.643 -1.978 11.128 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.088 -3.546 13.089 1.00 0.00 H new ATOM 0 HH TYR A 42 4.751 -2.048 14.009 1.00 0.00 H new ATOM 601 N PRO A 43 7.881 -5.895 6.419 1.00 0.00 N ATOM 602 CA PRO A 43 8.158 -6.688 5.217 1.00 0.00 C ATOM 603 C PRO A 43 7.395 -8.008 5.206 1.00 0.00 C ATOM 604 O PRO A 43 7.128 -8.591 6.257 1.00 0.00 O ATOM 605 CB PRO A 43 9.665 -6.942 5.297 1.00 0.00 C ATOM 606 CG PRO A 43 10.197 -5.814 6.111 1.00 0.00 C ATOM 607 CD PRO A 43 9.119 -5.475 7.103 1.00 0.00 C ATOM 0 HA PRO A 43 7.848 -6.172 4.308 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.880 -7.903 5.764 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.116 -6.962 4.305 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.119 -6.099 6.618 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.432 -4.956 5.482 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.258 -6.006 8.045 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.108 -4.410 7.336 1.00 0.00 H new ATOM 615 N GLY A 44 7.046 -8.475 4.011 1.00 0.00 N ATOM 616 CA GLY A 44 6.317 -9.723 3.886 1.00 0.00 C ATOM 617 C GLY A 44 7.200 -10.935 4.110 1.00 0.00 C ATOM 618 O GLY A 44 7.504 -11.239 5.283 1.00 0.00 O ATOM 619 OXT GLY A 44 7.586 -11.581 3.113 1.00 0.00 O ATOM 0 H GLY A 44 7.255 -8.011 3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.498 -9.736 4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.870 -9.781 2.894 1.00 0.00 H new