USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 GLN :FLIP amide:sc= -0.26 F(o=-1.8,f=-0.72) USER MOD Set 1.2: A 23 TYR OH : rot 150:sc= -0.464! USER MOD Single : A 13 SER OG : rot 180:sc= -0.0189 USER MOD Single : A 19 HIS : no HD1:sc= -0.0981 X(o=-0.098,f=-0.33) USER MOD Single : A 25 GLN :FLIP amide:sc= -9.5! C(o=-12!,f=-9.5!) USER MOD Single : A 32 HIS : no HD1:sc= -0.375 X(o=-0.37,f=-0.09) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.070 0.465 1.215 1.00 0.00 N ATOM 54 CA CYS A 5 12.495 0.343 0.956 1.00 0.00 C ATOM 55 C CYS A 5 13.038 -0.814 1.796 1.00 0.00 C ATOM 56 O CYS A 5 13.712 -0.594 2.801 1.00 0.00 O ATOM 57 CB CYS A 5 13.235 1.652 1.241 1.00 0.00 C ATOM 58 SG CYS A 5 15.040 1.592 0.948 1.00 0.00 S ATOM 0 HA CYS A 5 12.659 0.132 -0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 5 12.806 2.438 0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.059 1.934 2.279 1.00 0.00 H new ATOM 63 N PRO A 6 12.717 -2.055 1.341 1.00 0.00 N ATOM 64 CA PRO A 6 13.166 -3.248 2.039 1.00 0.00 C ATOM 65 C PRO A 6 14.654 -3.503 1.788 1.00 0.00 C ATOM 66 O PRO A 6 15.280 -2.808 0.990 1.00 0.00 O ATOM 67 CB PRO A 6 12.276 -4.365 1.520 1.00 0.00 C ATOM 68 CG PRO A 6 11.679 -3.853 0.220 1.00 0.00 C ATOM 69 CD PRO A 6 11.922 -2.354 0.154 1.00 0.00 C ATOM 0 HA PRO A 6 13.081 -3.159 3.122 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.850 -5.276 1.354 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.494 -4.608 2.240 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.138 -4.352 -0.633 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.611 -4.069 0.179 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.452 -2.079 -0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.983 -1.800 0.156 1.00 0.00 H new ATOM 77 N PRO A 7 15.189 -4.528 2.503 1.00 0.00 N ATOM 78 CA PRO A 7 16.592 -4.884 2.366 1.00 0.00 C ATOM 79 C PRO A 7 16.844 -5.623 1.050 1.00 0.00 C ATOM 80 O PRO A 7 16.127 -6.566 0.717 1.00 0.00 O ATOM 81 CB PRO A 7 16.905 -5.727 3.591 1.00 0.00 C ATOM 82 CG PRO A 7 15.564 -6.199 4.126 1.00 0.00 C ATOM 83 CD PRO A 7 14.477 -5.373 3.457 1.00 0.00 C ATOM 0 HA PRO A 7 17.245 -4.013 2.322 1.00 0.00 H new ATOM 0 HB2 PRO A 7 17.541 -6.573 3.331 1.00 0.00 H new ATOM 0 HB3 PRO A 7 17.441 -5.144 4.340 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.421 -7.259 3.916 1.00 0.00 H new ATOM 0 HG3 PRO A 7 15.522 -6.080 5.209 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.748 -6.009 2.955 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.930 -4.774 4.185 1.00 0.00 H new ATOM 91 N GLY A 8 17.864 -5.168 0.338 1.00 0.00 N ATOM 92 CA GLY A 8 18.219 -5.774 -0.933 1.00 0.00 C ATOM 93 C GLY A 8 19.405 -5.050 -1.574 1.00 0.00 C ATOM 94 O GLY A 8 19.221 -4.199 -2.443 1.00 0.00 O ATOM 0 H GLY A 8 18.456 -4.386 0.618 1.00 0.00 H new ATOM 0 HA2 GLY A 8 18.468 -6.824 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 8 17.362 -5.743 -1.606 1.00 0.00 H new ATOM 98 N GLN A 9 20.595 -5.415 -1.120 1.00 0.00 N ATOM 99 CA GLN A 9 21.811 -4.810 -1.638 1.00 0.00 C ATOM 100 C GLN A 9 22.784 -5.894 -2.107 1.00 0.00 C ATOM 101 O GLN A 9 23.998 -5.734 -1.993 1.00 0.00 O ATOM 102 CB GLN A 9 22.462 -3.904 -0.591 1.00 0.00 C ATOM 103 CG GLN A 9 23.524 -3.005 -1.228 1.00 0.00 C ATOM 104 CD GLN A 9 23.805 -1.783 -0.351 1.00 0.00 C ATOM 105 OE1 GLN A 9 25.091 -1.453 -0.280 1.00 0.00 O flip ATOM 106 NE2 GLN A 9 22.913 -1.181 0.223 1.00 0.00 N flip ATOM 0 H GLN A 9 20.743 -6.122 -0.400 1.00 0.00 H new ATOM 0 HA GLN A 9 21.549 -4.189 -2.494 1.00 0.00 H new ATOM 0 HB2 GLN A 9 21.700 -3.289 -0.112 1.00 0.00 H new ATOM 0 HB3 GLN A 9 22.917 -4.513 0.190 1.00 0.00 H new ATOM 0 HG2 GLN A 9 24.444 -3.571 -1.375 1.00 0.00 H new ATOM 0 HG3 GLN A 9 23.188 -2.681 -2.213 1.00 0.00 H new ATOM 0 HE21 GLN A 9 21.945 -1.488 0.125 1.00 0.00 H new ATOM 0 HE22 GLN A 9 23.135 -0.370 0.801 1.00 0.00 H new ATOM 115 N PHE A 10 22.214 -6.972 -2.626 1.00 0.00 N ATOM 116 CA PHE A 10 23.016 -8.081 -3.113 1.00 0.00 C ATOM 117 C PHE A 10 23.827 -7.672 -4.344 1.00 0.00 C ATOM 118 O PHE A 10 24.073 -6.488 -4.565 1.00 0.00 O ATOM 119 CB PHE A 10 22.045 -9.197 -3.503 1.00 0.00 C ATOM 120 CG PHE A 10 21.108 -8.832 -4.656 1.00 0.00 C ATOM 121 CD1 PHE A 10 20.997 -7.537 -5.058 1.00 0.00 C ATOM 122 CD2 PHE A 10 20.388 -9.802 -5.280 1.00 0.00 C ATOM 123 CE1 PHE A 10 20.127 -7.198 -6.128 1.00 0.00 C ATOM 124 CE2 PHE A 10 19.518 -9.463 -6.351 1.00 0.00 C ATOM 125 CZ PHE A 10 19.406 -8.168 -6.752 1.00 0.00 C ATOM 0 H PHE A 10 21.206 -7.101 -2.720 1.00 0.00 H new ATOM 0 HA PHE A 10 23.716 -8.402 -2.341 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.617 -10.082 -3.780 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.446 -9.464 -2.632 1.00 0.00 H new ATOM 0 HD1 PHE A 10 21.570 -6.767 -4.563 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.477 -10.830 -4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 10 20.038 -6.170 -6.446 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.946 -10.233 -6.847 1.00 0.00 H new ATOM 0 HZ PHE A 10 18.745 -7.910 -7.566 1.00 0.00 H new ATOM 135 N ARG A 11 24.220 -8.676 -5.114 1.00 0.00 N ATOM 136 CA ARG A 11 24.998 -8.436 -6.318 1.00 0.00 C ATOM 137 C ARG A 11 24.181 -8.801 -7.559 1.00 0.00 C ATOM 138 O ARG A 11 24.737 -8.983 -8.641 1.00 0.00 O ATOM 139 CB ARG A 11 26.292 -9.252 -6.309 1.00 0.00 C ATOM 140 CG ARG A 11 27.517 -8.339 -6.387 1.00 0.00 C ATOM 141 CD ARG A 11 28.414 -8.725 -7.565 1.00 0.00 C ATOM 142 NE ARG A 11 29.823 -8.814 -7.119 1.00 0.00 N ATOM 143 CZ ARG A 11 30.285 -9.737 -6.249 1.00 0.00 C ATOM 144 NH1 ARG A 11 29.452 -10.660 -5.723 1.00 0.00 N ATOM 145 NH2 ARG A 11 31.563 -9.724 -5.921 1.00 0.00 N ATOM 0 H ARG A 11 24.014 -9.658 -4.928 1.00 0.00 H new ATOM 0 HA ARG A 11 25.251 -7.376 -6.344 1.00 0.00 H new ATOM 0 HB2 ARG A 11 26.340 -9.854 -5.402 1.00 0.00 H new ATOM 0 HB3 ARG A 11 26.296 -9.944 -7.151 1.00 0.00 H new ATOM 0 HG2 ARG A 11 27.196 -7.303 -6.494 1.00 0.00 H new ATOM 0 HG3 ARG A 11 28.083 -8.404 -5.458 1.00 0.00 H new ATOM 0 HD2 ARG A 11 28.094 -9.681 -7.979 1.00 0.00 H new ATOM 0 HD3 ARG A 11 28.322 -7.986 -8.361 1.00 0.00 H new ATOM 0 HE ARG A 11 30.486 -8.135 -7.493 1.00 0.00 H new ATOM 0 HH11 ARG A 11 28.466 -10.663 -5.982 1.00 0.00 H new ATOM 0 HH12 ARG A 11 29.809 -11.354 -5.066 1.00 0.00 H new ATOM 0 HH21 ARG A 11 32.186 -9.023 -6.323 1.00 0.00 H new ATOM 0 HH22 ARG A 11 31.928 -10.414 -5.265 1.00 0.00 H new ATOM 158 N CYS A 12 22.875 -8.898 -7.362 1.00 0.00 N ATOM 159 CA CYS A 12 21.976 -9.239 -8.451 1.00 0.00 C ATOM 160 C CYS A 12 22.083 -10.743 -8.711 1.00 0.00 C ATOM 161 O CYS A 12 22.290 -11.167 -9.847 1.00 0.00 O ATOM 162 CB CYS A 12 22.276 -8.420 -9.709 1.00 0.00 C ATOM 163 SG CYS A 12 20.832 -8.119 -10.792 1.00 0.00 S ATOM 0 H CYS A 12 22.417 -8.746 -6.463 1.00 0.00 H new ATOM 0 HA CYS A 12 20.952 -8.992 -8.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 22.694 -7.459 -9.409 1.00 0.00 H new ATOM 0 HB3 CYS A 12 23.044 -8.935 -10.286 1.00 0.00 H new ATOM 168 N SER A 13 21.937 -11.507 -7.639 1.00 0.00 N ATOM 169 CA SER A 13 22.015 -12.955 -7.736 1.00 0.00 C ATOM 170 C SER A 13 20.906 -13.596 -6.899 1.00 0.00 C ATOM 171 O SER A 13 20.887 -14.812 -6.714 1.00 0.00 O ATOM 172 CB SER A 13 23.384 -13.465 -7.282 1.00 0.00 C ATOM 173 OG SER A 13 23.371 -13.890 -5.922 1.00 0.00 O ATOM 0 H SER A 13 21.765 -11.151 -6.699 1.00 0.00 H new ATOM 0 HA SER A 13 21.881 -13.235 -8.781 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.691 -14.295 -7.918 1.00 0.00 H new ATOM 0 HB3 SER A 13 24.125 -12.676 -7.408 1.00 0.00 H new ATOM 0 HG SER A 13 24.263 -14.210 -5.671 1.00 0.00 H new ATOM 179 N GLU A 14 20.008 -12.749 -6.416 1.00 0.00 N ATOM 180 CA GLU A 14 18.899 -13.218 -5.604 1.00 0.00 C ATOM 181 C GLU A 14 18.075 -12.033 -5.095 1.00 0.00 C ATOM 182 O GLU A 14 18.561 -11.231 -4.299 1.00 0.00 O ATOM 183 CB GLU A 14 19.396 -14.079 -4.441 1.00 0.00 C ATOM 184 CG GLU A 14 20.610 -13.439 -3.765 1.00 0.00 C ATOM 185 CD GLU A 14 21.169 -14.348 -2.668 1.00 0.00 C ATOM 186 OE1 GLU A 14 20.991 -15.574 -2.727 1.00 0.00 O ATOM 187 OE2 GLU A 14 21.810 -13.738 -1.729 1.00 0.00 O ATOM 0 H GLU A 14 20.026 -11.741 -6.572 1.00 0.00 H new ATOM 0 HA GLU A 14 18.257 -13.842 -6.227 1.00 0.00 H new ATOM 0 HB2 GLU A 14 18.596 -14.209 -3.712 1.00 0.00 H new ATOM 0 HB3 GLU A 14 19.660 -15.072 -4.806 1.00 0.00 H new ATOM 0 HG2 GLU A 14 21.383 -13.242 -4.508 1.00 0.00 H new ATOM 0 HG3 GLU A 14 20.327 -12.477 -3.337 1.00 0.00 H new ATOM 195 N PRO A 15 16.810 -11.958 -5.589 1.00 0.00 N ATOM 196 CA PRO A 15 15.915 -10.884 -5.193 1.00 0.00 C ATOM 197 C PRO A 15 15.385 -11.106 -3.775 1.00 0.00 C ATOM 198 O PRO A 15 14.595 -12.019 -3.540 1.00 0.00 O ATOM 199 CB PRO A 15 14.817 -10.880 -6.244 1.00 0.00 C ATOM 200 CG PRO A 15 14.883 -12.240 -6.921 1.00 0.00 C ATOM 201 CD PRO A 15 16.201 -12.889 -6.534 1.00 0.00 C ATOM 0 HA PRO A 15 16.413 -9.915 -5.152 1.00 0.00 H new ATOM 0 HB2 PRO A 15 13.840 -10.718 -5.788 1.00 0.00 H new ATOM 0 HB3 PRO A 15 14.969 -10.077 -6.965 1.00 0.00 H new ATOM 0 HG2 PRO A 15 14.045 -12.863 -6.609 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.814 -12.131 -8.003 1.00 0.00 H new ATOM 0 HD2 PRO A 15 16.042 -13.867 -6.080 1.00 0.00 H new ATOM 0 HD3 PRO A 15 16.838 -13.042 -7.405 1.00 0.00 H new ATOM 209 N PRO A 16 15.854 -10.234 -2.843 1.00 0.00 N ATOM 210 CA PRO A 16 15.436 -10.326 -1.455 1.00 0.00 C ATOM 211 C PRO A 16 14.009 -9.804 -1.276 1.00 0.00 C ATOM 212 O PRO A 16 13.105 -10.564 -0.931 1.00 0.00 O ATOM 213 CB PRO A 16 16.465 -9.519 -0.679 1.00 0.00 C ATOM 214 CG PRO A 16 17.149 -8.626 -1.701 1.00 0.00 C ATOM 215 CD PRO A 16 16.791 -9.141 -3.085 1.00 0.00 C ATOM 0 HA PRO A 16 15.401 -11.354 -1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 16 15.989 -8.926 0.102 1.00 0.00 H new ATOM 0 HB3 PRO A 16 17.185 -10.173 -0.188 1.00 0.00 H new ATOM 0 HG2 PRO A 16 16.824 -7.592 -1.583 1.00 0.00 H new ATOM 0 HG3 PRO A 16 18.229 -8.639 -1.557 1.00 0.00 H new ATOM 0 HD2 PRO A 16 16.338 -8.358 -3.694 1.00 0.00 H new ATOM 0 HD3 PRO A 16 17.675 -9.488 -3.619 1.00 0.00 H new ATOM 223 N GLY A 17 13.851 -8.511 -1.518 1.00 0.00 N ATOM 224 CA GLY A 17 12.549 -7.879 -1.388 1.00 0.00 C ATOM 225 C GLY A 17 12.322 -6.857 -2.504 1.00 0.00 C ATOM 226 O GLY A 17 12.582 -5.668 -2.324 1.00 0.00 O ATOM 0 H GLY A 17 14.603 -7.884 -1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.767 -8.638 -1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.475 -7.387 -0.418 1.00 0.00 H new ATOM 230 N ALA A 18 11.840 -7.358 -3.632 1.00 0.00 N ATOM 231 CA ALA A 18 11.575 -6.503 -4.777 1.00 0.00 C ATOM 232 C ALA A 18 10.630 -5.375 -4.358 1.00 0.00 C ATOM 233 O ALA A 18 9.615 -5.620 -3.707 1.00 0.00 O ATOM 234 CB ALA A 18 11.007 -7.345 -5.922 1.00 0.00 C ATOM 0 H ALA A 18 11.626 -8.345 -3.778 1.00 0.00 H new ATOM 0 HA ALA A 18 12.497 -6.045 -5.135 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.808 -6.704 -6.781 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.728 -8.113 -6.201 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.079 -7.818 -5.600 1.00 0.00 H new ATOM 240 N HIS A 19 10.996 -4.164 -4.749 1.00 0.00 N ATOM 241 CA HIS A 19 10.193 -2.997 -4.422 1.00 0.00 C ATOM 242 C HIS A 19 10.866 -1.740 -4.977 1.00 0.00 C ATOM 243 O HIS A 19 11.601 -1.059 -4.264 1.00 0.00 O ATOM 244 CB HIS A 19 9.939 -2.918 -2.916 1.00 0.00 C ATOM 245 CG HIS A 19 8.476 -2.872 -2.542 1.00 0.00 C ATOM 246 ND1 HIS A 19 7.549 -2.111 -3.232 1.00 0.00 N ATOM 247 CD2 HIS A 19 7.791 -3.502 -1.545 1.00 0.00 C ATOM 248 CE1 HIS A 19 6.364 -2.281 -2.666 1.00 0.00 C ATOM 249 NE2 HIS A 19 6.516 -3.144 -1.620 1.00 0.00 N ATOM 0 H HIS A 19 11.838 -3.965 -5.289 1.00 0.00 H new ATOM 0 HA HIS A 19 9.213 -3.081 -4.893 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.400 -3.780 -2.434 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.433 -2.030 -2.521 1.00 0.00 H new ATOM 0 HD2 HIS A 19 8.215 -4.178 -0.817 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.439 -1.818 -2.978 1.00 0.00 H new ATOM 0 HE2 HIS A 19 5.772 -3.461 -0.998 1.00 0.00 H new ATOM 257 N GLY A 20 10.589 -1.470 -6.245 1.00 0.00 N ATOM 258 CA GLY A 20 11.158 -0.307 -6.903 1.00 0.00 C ATOM 259 C GLY A 20 11.101 0.922 -5.993 1.00 0.00 C ATOM 260 O GLY A 20 11.887 1.854 -6.152 1.00 0.00 O ATOM 0 H GLY A 20 9.978 -2.037 -6.833 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.192 -0.511 -7.180 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.615 -0.105 -7.826 1.00 0.00 H new ATOM 264 N GLU A 21 10.162 0.883 -5.058 1.00 0.00 N ATOM 265 CA GLU A 21 9.992 1.981 -4.122 1.00 0.00 C ATOM 266 C GLU A 21 11.355 2.501 -3.661 1.00 0.00 C ATOM 267 O GLU A 21 11.496 3.678 -3.334 1.00 0.00 O ATOM 268 CB GLU A 21 9.135 1.556 -2.928 1.00 0.00 C ATOM 269 CG GLU A 21 8.265 2.715 -2.438 1.00 0.00 C ATOM 270 CD GLU A 21 7.337 3.212 -3.549 1.00 0.00 C ATOM 271 OE1 GLU A 21 7.731 4.075 -4.346 1.00 0.00 O ATOM 272 OE2 GLU A 21 6.168 2.667 -3.567 1.00 0.00 O ATOM 0 H GLU A 21 9.511 0.108 -4.929 1.00 0.00 H new ATOM 0 HA GLU A 21 9.470 2.790 -4.632 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.502 0.715 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.778 1.212 -2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.673 2.393 -1.581 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.900 3.532 -2.097 1.00 0.00 H new ATOM 280 N CYS A 22 12.325 1.598 -3.650 1.00 0.00 N ATOM 281 CA CYS A 22 13.671 1.951 -3.234 1.00 0.00 C ATOM 282 C CYS A 22 14.659 1.317 -4.216 1.00 0.00 C ATOM 283 O CYS A 22 15.242 2.009 -5.048 1.00 0.00 O ATOM 284 CB CYS A 22 13.948 1.524 -1.791 1.00 0.00 C ATOM 285 SG CYS A 22 15.361 2.373 -0.997 1.00 0.00 S ATOM 0 H CYS A 22 12.205 0.622 -3.923 1.00 0.00 H new ATOM 0 HA CYS A 22 13.787 3.035 -3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 22 13.053 1.704 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 22 14.132 0.450 -1.774 1.00 0.00 H new ATOM 290 N TYR A 23 14.816 0.008 -4.085 1.00 0.00 N ATOM 291 CA TYR A 23 15.722 -0.727 -4.951 1.00 0.00 C ATOM 292 C TYR A 23 15.008 -1.199 -6.219 1.00 0.00 C ATOM 293 O TYR A 23 13.810 -1.475 -6.195 1.00 0.00 O ATOM 294 CB TYR A 23 16.173 -1.950 -4.148 1.00 0.00 C ATOM 295 CG TYR A 23 17.396 -1.698 -3.265 1.00 0.00 C ATOM 296 CD1 TYR A 23 18.655 -1.648 -3.827 1.00 0.00 C ATOM 297 CD2 TYR A 23 17.240 -1.521 -1.905 1.00 0.00 C ATOM 298 CE1 TYR A 23 19.807 -1.411 -2.996 1.00 0.00 C ATOM 299 CE2 TYR A 23 18.392 -1.284 -1.073 1.00 0.00 C ATOM 300 CZ TYR A 23 19.618 -1.240 -1.660 1.00 0.00 C ATOM 301 OH TYR A 23 20.706 -1.017 -0.874 1.00 0.00 O ATOM 0 H TYR A 23 14.331 -0.562 -3.392 1.00 0.00 H new ATOM 0 HA TYR A 23 16.557 -0.096 -5.257 1.00 0.00 H new ATOM 0 HB2 TYR A 23 15.347 -2.284 -3.520 1.00 0.00 H new ATOM 0 HB3 TYR A 23 16.398 -2.763 -4.839 1.00 0.00 H new ATOM 0 HD1 TYR A 23 18.777 -1.787 -4.891 1.00 0.00 H new ATOM 0 HD2 TYR A 23 16.255 -1.560 -1.465 1.00 0.00 H new ATOM 0 HE1 TYR A 23 20.798 -1.370 -3.424 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.284 -1.144 -0.007 1.00 0.00 H new ATOM 0 HH TYR A 23 20.447 -0.466 -0.106 1.00 0.00 H new ATOM 311 N PRO A 24 15.795 -1.280 -7.325 1.00 0.00 N ATOM 312 CA PRO A 24 15.251 -1.713 -8.601 1.00 0.00 C ATOM 313 C PRO A 24 15.020 -3.226 -8.612 1.00 0.00 C ATOM 314 O PRO A 24 14.731 -3.805 -9.658 1.00 0.00 O ATOM 315 CB PRO A 24 16.266 -1.260 -9.637 1.00 0.00 C ATOM 316 CG PRO A 24 17.555 -1.004 -8.873 1.00 0.00 C ATOM 317 CD PRO A 24 17.218 -0.961 -7.391 1.00 0.00 C ATOM 0 HA PRO A 24 14.272 -1.282 -8.809 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.410 -2.023 -10.402 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.928 -0.358 -10.146 1.00 0.00 H new ATOM 0 HG2 PRO A 24 18.282 -1.790 -9.076 1.00 0.00 H new ATOM 0 HG3 PRO A 24 18.006 -0.063 -9.189 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.812 -1.682 -6.829 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.424 0.022 -6.966 1.00 0.00 H new ATOM 325 N GLN A 25 15.156 -3.822 -7.437 1.00 0.00 N ATOM 326 CA GLN A 25 14.966 -5.256 -7.299 1.00 0.00 C ATOM 327 C GLN A 25 13.771 -5.716 -8.137 1.00 0.00 C ATOM 328 O GLN A 25 13.712 -6.870 -8.558 1.00 0.00 O ATOM 329 CB GLN A 25 14.788 -5.647 -5.830 1.00 0.00 C ATOM 330 CG GLN A 25 16.136 -5.697 -5.109 1.00 0.00 C ATOM 331 CD GLN A 25 15.996 -5.253 -3.652 1.00 0.00 C ATOM 332 OE1 GLN A 25 16.893 -4.346 -3.274 1.00 0.00 O flip ATOM 333 NE2 GLN A 25 15.130 -5.703 -2.919 1.00 0.00 N flip ATOM 0 H GLN A 25 15.396 -3.338 -6.572 1.00 0.00 H new ATOM 0 HA GLN A 25 15.860 -5.758 -7.669 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.134 -4.929 -5.336 1.00 0.00 H new ATOM 0 HB3 GLN A 25 14.301 -6.620 -5.765 1.00 0.00 H new ATOM 0 HG2 GLN A 25 16.535 -6.711 -5.147 1.00 0.00 H new ATOM 0 HG3 GLN A 25 16.851 -5.053 -5.622 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.472 -6.398 -3.273 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.064 -5.384 -1.952 1.00 0.00 H new ATOM 342 N ASP A 26 12.849 -4.790 -8.354 1.00 0.00 N ATOM 343 CA ASP A 26 11.660 -5.086 -9.134 1.00 0.00 C ATOM 344 C ASP A 26 12.060 -5.863 -10.391 1.00 0.00 C ATOM 345 O ASP A 26 11.444 -6.875 -10.722 1.00 0.00 O ATOM 346 CB ASP A 26 10.957 -3.801 -9.576 1.00 0.00 C ATOM 347 CG ASP A 26 10.200 -3.901 -10.902 1.00 0.00 C ATOM 348 OD1 ASP A 26 10.808 -3.942 -11.983 1.00 0.00 O ATOM 349 OD2 ASP A 26 8.915 -3.938 -10.796 1.00 0.00 O ATOM 0 H ASP A 26 12.902 -3.834 -8.003 1.00 0.00 H new ATOM 0 HA ASP A 26 10.984 -5.670 -8.510 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.256 -3.502 -8.797 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.700 -3.008 -9.658 1.00 0.00 H new ATOM 355 N TRP A 27 13.088 -5.359 -11.057 1.00 0.00 N ATOM 356 CA TRP A 27 13.578 -5.992 -12.269 1.00 0.00 C ATOM 357 C TRP A 27 13.574 -7.506 -12.046 1.00 0.00 C ATOM 358 O TRP A 27 13.151 -8.264 -12.917 1.00 0.00 O ATOM 359 CB TRP A 27 14.954 -5.448 -12.655 1.00 0.00 C ATOM 360 CG TRP A 27 14.905 -4.171 -13.496 1.00 0.00 C ATOM 361 CD1 TRP A 27 15.276 -2.933 -13.140 1.00 0.00 C ATOM 362 CD2 TRP A 27 14.442 -4.055 -14.858 1.00 0.00 C ATOM 363 NE1 TRP A 27 15.086 -2.033 -14.168 1.00 0.00 N ATOM 364 CE2 TRP A 27 14.563 -2.737 -15.246 1.00 0.00 C ATOM 365 CE3 TRP A 27 13.937 -5.033 -15.733 1.00 0.00 C ATOM 366 CZ2 TRP A 27 14.200 -2.275 -16.517 1.00 0.00 C ATOM 367 CZ3 TRP A 27 13.578 -4.555 -16.999 1.00 0.00 C ATOM 368 CH2 TRP A 27 13.694 -3.231 -17.405 1.00 0.00 C ATOM 0 H TRP A 27 13.595 -4.519 -10.780 1.00 0.00 H new ATOM 0 HA TRP A 27 12.928 -5.762 -13.114 1.00 0.00 H new ATOM 0 HB2 TRP A 27 15.523 -5.251 -11.747 1.00 0.00 H new ATOM 0 HB3 TRP A 27 15.494 -6.215 -13.209 1.00 0.00 H new ATOM 0 HD1 TRP A 27 15.674 -2.673 -12.170 1.00 0.00 H new ATOM 0 HE1 TRP A 27 15.292 -1.034 -14.142 1.00 0.00 H new ATOM 0 HE3 TRP A 27 13.834 -6.070 -15.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 14.305 -1.237 -16.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 13.183 -5.265 -17.710 1.00 0.00 H new ATOM 0 HH2 TRP A 27 13.395 -2.941 -18.401 1.00 0.00 H new ATOM 379 N LEU A 28 14.051 -7.900 -10.875 1.00 0.00 N ATOM 380 CA LEU A 28 14.109 -9.310 -10.526 1.00 0.00 C ATOM 381 C LEU A 28 12.691 -9.886 -10.515 1.00 0.00 C ATOM 382 O LEU A 28 11.735 -9.186 -10.185 1.00 0.00 O ATOM 383 CB LEU A 28 14.863 -9.506 -9.210 1.00 0.00 C ATOM 384 CG LEU A 28 16.363 -9.207 -9.246 1.00 0.00 C ATOM 385 CD1 LEU A 28 16.655 -7.800 -8.720 1.00 0.00 C ATOM 386 CD2 LEU A 28 17.154 -10.277 -8.489 1.00 0.00 C ATOM 0 H LEU A 28 14.401 -7.268 -10.155 1.00 0.00 H new ATOM 0 HA LEU A 28 14.674 -9.865 -11.275 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.404 -8.870 -8.453 1.00 0.00 H new ATOM 0 HB3 LEU A 28 14.726 -10.538 -8.886 1.00 0.00 H new ATOM 0 HG LEU A 28 16.692 -9.237 -10.285 1.00 0.00 H new ATOM 0 HD11 LEU A 28 17.728 -7.613 -8.757 1.00 0.00 H new ATOM 0 HD12 LEU A 28 16.138 -7.066 -9.338 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.307 -7.717 -7.690 1.00 0.00 H new ATOM 0 HD21 LEU A 28 18.217 -10.041 -8.530 1.00 0.00 H new ATOM 0 HD22 LEU A 28 16.828 -10.303 -7.449 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.981 -11.250 -8.948 1.00 0.00 H new ATOM 398 N CYS A 29 12.600 -11.157 -10.879 1.00 0.00 N ATOM 399 CA CYS A 29 11.316 -11.835 -10.914 1.00 0.00 C ATOM 400 C CYS A 29 10.304 -10.912 -11.596 1.00 0.00 C ATOM 401 O CYS A 29 9.457 -10.316 -10.932 1.00 0.00 O ATOM 402 CB CYS A 29 10.857 -12.251 -9.515 1.00 0.00 C ATOM 403 SG CYS A 29 9.172 -12.960 -9.439 1.00 0.00 S ATOM 0 H CYS A 29 13.395 -11.735 -11.152 1.00 0.00 H new ATOM 0 HA CYS A 29 11.406 -12.759 -11.485 1.00 0.00 H new ATOM 0 HB2 CYS A 29 11.562 -12.982 -9.119 1.00 0.00 H new ATOM 0 HB3 CYS A 29 10.900 -11.381 -8.860 1.00 0.00 H new ATOM 408 N ASP A 30 10.426 -10.822 -12.912 1.00 0.00 N ATOM 409 CA ASP A 30 9.532 -9.982 -13.691 1.00 0.00 C ATOM 410 C ASP A 30 9.079 -10.745 -14.938 1.00 0.00 C ATOM 411 O ASP A 30 7.883 -10.849 -15.205 1.00 0.00 O ATOM 412 CB ASP A 30 10.238 -8.704 -14.149 1.00 0.00 C ATOM 413 CG ASP A 30 10.857 -8.773 -15.546 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.069 -8.829 -16.515 1.00 0.00 O ATOM 415 OD2 ASP A 30 12.105 -8.768 -15.614 1.00 0.00 O ATOM 0 H ASP A 30 11.131 -11.317 -13.459 1.00 0.00 H new ATOM 0 HA ASP A 30 8.682 -9.719 -13.062 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.522 -7.883 -14.125 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.023 -8.463 -13.432 1.00 0.00 H new ATOM 420 N GLY A 31 10.059 -11.258 -15.667 1.00 0.00 N ATOM 421 CA GLY A 31 9.775 -12.008 -16.879 1.00 0.00 C ATOM 422 C GLY A 31 11.069 -12.454 -17.563 1.00 0.00 C ATOM 423 O GLY A 31 11.193 -13.606 -17.975 1.00 0.00 O ATOM 0 H GLY A 31 11.050 -11.169 -15.442 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.168 -12.880 -16.637 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.191 -11.393 -17.563 1.00 0.00 H new ATOM 427 N HIS A 32 12.001 -11.517 -17.662 1.00 0.00 N ATOM 428 CA HIS A 32 13.281 -11.799 -18.289 1.00 0.00 C ATOM 429 C HIS A 32 14.407 -11.587 -17.275 1.00 0.00 C ATOM 430 O HIS A 32 14.471 -10.547 -16.621 1.00 0.00 O ATOM 431 CB HIS A 32 13.461 -10.962 -19.558 1.00 0.00 C ATOM 432 CG HIS A 32 13.228 -11.729 -20.838 1.00 0.00 C ATOM 433 ND1 HIS A 32 12.608 -11.173 -21.943 1.00 0.00 N ATOM 434 CD2 HIS A 32 13.540 -13.013 -21.176 1.00 0.00 C ATOM 435 CE1 HIS A 32 12.553 -12.090 -22.897 1.00 0.00 C ATOM 436 NE2 HIS A 32 13.131 -13.230 -22.420 1.00 0.00 N ATOM 0 H HIS A 32 11.895 -10.562 -17.319 1.00 0.00 H new ATOM 0 HA HIS A 32 13.314 -12.842 -18.604 1.00 0.00 H new ATOM 0 HB2 HIS A 32 12.775 -10.116 -19.523 1.00 0.00 H new ATOM 0 HB3 HIS A 32 14.471 -10.553 -19.571 1.00 0.00 H new ATOM 0 HD2 HIS A 32 14.036 -13.731 -20.540 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.126 -11.958 -23.880 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.232 -14.105 -22.935 1.00 0.00 H new ATOM 444 N PRO A 33 15.290 -12.617 -17.174 1.00 0.00 N ATOM 445 CA PRO A 33 16.410 -12.554 -16.250 1.00 0.00 C ATOM 446 C PRO A 33 17.504 -11.622 -16.777 1.00 0.00 C ATOM 447 O PRO A 33 18.094 -11.883 -17.824 1.00 0.00 O ATOM 448 CB PRO A 33 16.877 -13.992 -16.099 1.00 0.00 C ATOM 449 CG PRO A 33 16.307 -14.743 -17.292 1.00 0.00 C ATOM 450 CD PRO A 33 15.246 -13.863 -17.932 1.00 0.00 C ATOM 0 HA PRO A 33 16.134 -12.135 -15.282 1.00 0.00 H new ATOM 0 HB2 PRO A 33 17.965 -14.050 -16.085 1.00 0.00 H new ATOM 0 HB3 PRO A 33 16.523 -14.421 -15.162 1.00 0.00 H new ATOM 0 HG2 PRO A 33 17.094 -14.975 -18.009 1.00 0.00 H new ATOM 0 HG3 PRO A 33 15.875 -15.692 -16.975 1.00 0.00 H new ATOM 0 HD2 PRO A 33 15.458 -13.692 -18.987 1.00 0.00 H new ATOM 0 HD3 PRO A 33 14.261 -14.326 -17.875 1.00 0.00 H new ATOM 458 N ASP A 34 17.740 -10.556 -16.028 1.00 0.00 N ATOM 459 CA ASP A 34 18.752 -9.584 -16.407 1.00 0.00 C ATOM 460 C ASP A 34 19.611 -9.247 -15.186 1.00 0.00 C ATOM 461 O ASP A 34 19.709 -8.085 -14.793 1.00 0.00 O ATOM 462 CB ASP A 34 18.111 -8.288 -16.906 1.00 0.00 C ATOM 463 CG ASP A 34 16.591 -8.217 -16.753 1.00 0.00 C ATOM 464 OD1 ASP A 34 16.134 -8.291 -15.592 1.00 0.00 O ATOM 465 OD2 ASP A 34 15.920 -8.090 -17.800 1.00 0.00 O ATOM 0 H ASP A 34 17.248 -10.343 -15.160 1.00 0.00 H new ATOM 0 HA ASP A 34 19.355 -10.018 -17.204 1.00 0.00 H new ATOM 0 HB2 ASP A 34 18.555 -7.450 -16.368 1.00 0.00 H new ATOM 0 HB3 ASP A 34 18.361 -8.159 -17.959 1.00 0.00 H new ATOM 470 N CYS A 35 20.212 -10.284 -14.620 1.00 0.00 N ATOM 471 CA CYS A 35 21.059 -10.112 -13.453 1.00 0.00 C ATOM 472 C CYS A 35 22.484 -10.522 -13.829 1.00 0.00 C ATOM 473 O CYS A 35 22.810 -10.634 -15.010 1.00 0.00 O ATOM 474 CB CYS A 35 20.536 -10.903 -12.252 1.00 0.00 C ATOM 475 SG CYS A 35 19.962 -9.878 -10.849 1.00 0.00 S ATOM 0 H CYS A 35 20.129 -11.246 -14.949 1.00 0.00 H new ATOM 0 HA CYS A 35 21.051 -9.066 -13.147 1.00 0.00 H new ATOM 0 HB2 CYS A 35 19.712 -11.536 -12.582 1.00 0.00 H new ATOM 0 HB3 CYS A 35 21.326 -11.566 -11.900 1.00 0.00 H new ATOM 480 N ASP A 36 23.295 -10.735 -12.803 1.00 0.00 N ATOM 481 CA ASP A 36 24.678 -11.130 -13.011 1.00 0.00 C ATOM 482 C ASP A 36 24.751 -12.120 -14.175 1.00 0.00 C ATOM 483 O ASP A 36 25.573 -11.964 -15.077 1.00 0.00 O ATOM 484 CB ASP A 36 25.247 -11.819 -11.769 1.00 0.00 C ATOM 485 CG ASP A 36 26.767 -11.734 -11.622 1.00 0.00 C ATOM 486 OD1 ASP A 36 27.433 -10.953 -12.318 1.00 0.00 O ATOM 487 OD2 ASP A 36 27.274 -12.523 -10.736 1.00 0.00 O ATOM 0 H ASP A 36 23.021 -10.641 -11.825 1.00 0.00 H new ATOM 0 HA ASP A 36 25.257 -10.231 -13.222 1.00 0.00 H new ATOM 0 HB2 ASP A 36 24.786 -11.379 -10.885 1.00 0.00 H new ATOM 0 HB3 ASP A 36 24.957 -12.870 -11.790 1.00 0.00 H new ATOM 493 N ASP A 37 23.880 -13.117 -14.119 1.00 0.00 N ATOM 494 CA ASP A 37 23.835 -14.132 -15.157 1.00 0.00 C ATOM 495 C ASP A 37 22.392 -14.300 -15.639 1.00 0.00 C ATOM 496 O ASP A 37 22.118 -14.206 -16.834 1.00 0.00 O ATOM 497 CB ASP A 37 24.317 -15.484 -14.627 1.00 0.00 C ATOM 498 CG ASP A 37 25.147 -16.307 -15.614 1.00 0.00 C ATOM 499 OD1 ASP A 37 25.869 -15.755 -16.458 1.00 0.00 O ATOM 500 OD2 ASP A 37 25.030 -17.586 -15.491 1.00 0.00 O ATOM 0 H ASP A 37 23.199 -13.243 -13.370 1.00 0.00 H new ATOM 0 HA ASP A 37 24.486 -13.811 -15.970 1.00 0.00 H new ATOM 0 HB2 ASP A 37 24.911 -15.314 -13.729 1.00 0.00 H new ATOM 0 HB3 ASP A 37 23.448 -16.071 -14.328 1.00 0.00 H new ATOM 506 N GLY A 38 21.508 -14.546 -14.683 1.00 0.00 N ATOM 507 CA GLY A 38 20.101 -14.728 -14.994 1.00 0.00 C ATOM 508 C GLY A 38 19.449 -15.718 -14.027 1.00 0.00 C ATOM 509 O GLY A 38 19.102 -16.833 -14.415 1.00 0.00 O ATOM 0 H GLY A 38 21.739 -14.623 -13.693 1.00 0.00 H new ATOM 0 HA2 GLY A 38 19.586 -13.769 -14.940 1.00 0.00 H new ATOM 0 HA3 GLY A 38 19.995 -15.090 -16.017 1.00 0.00 H new ATOM 513 N ARG A 39 19.302 -15.275 -12.787 1.00 0.00 N ATOM 514 CA ARG A 39 18.697 -16.109 -11.762 1.00 0.00 C ATOM 515 C ARG A 39 17.838 -15.258 -10.824 1.00 0.00 C ATOM 516 O ARG A 39 17.465 -15.705 -9.741 1.00 0.00 O ATOM 517 CB ARG A 39 19.766 -16.836 -10.943 1.00 0.00 C ATOM 518 CG ARG A 39 20.800 -15.852 -10.393 1.00 0.00 C ATOM 519 CD ARG A 39 21.979 -16.593 -9.759 1.00 0.00 C ATOM 520 NE ARG A 39 21.923 -16.465 -8.285 1.00 0.00 N ATOM 521 CZ ARG A 39 22.696 -17.173 -7.434 1.00 0.00 C ATOM 522 NH1 ARG A 39 23.592 -18.066 -7.904 1.00 0.00 N ATOM 523 NH2 ARG A 39 22.562 -16.978 -6.136 1.00 0.00 N ATOM 0 H ARG A 39 19.591 -14.350 -12.469 1.00 0.00 H new ATOM 0 HA ARG A 39 18.072 -16.849 -12.262 1.00 0.00 H new ATOM 0 HB2 ARG A 39 19.295 -17.372 -10.119 1.00 0.00 H new ATOM 0 HB3 ARG A 39 20.262 -17.580 -11.566 1.00 0.00 H new ATOM 0 HG2 ARG A 39 21.159 -15.210 -11.197 1.00 0.00 H new ATOM 0 HG3 ARG A 39 20.332 -15.204 -9.652 1.00 0.00 H new ATOM 0 HD2 ARG A 39 21.953 -17.645 -10.042 1.00 0.00 H new ATOM 0 HD3 ARG A 39 22.919 -16.186 -10.132 1.00 0.00 H new ATOM 0 HE ARG A 39 21.259 -15.800 -7.888 1.00 0.00 H new ATOM 0 HH11 ARG A 39 23.689 -18.210 -8.909 1.00 0.00 H new ATOM 0 HH12 ARG A 39 24.172 -18.597 -7.254 1.00 0.00 H new ATOM 0 HH21 ARG A 39 21.882 -16.301 -5.789 1.00 0.00 H new ATOM 0 HH22 ARG A 39 23.138 -17.504 -5.479 1.00 0.00 H new ATOM 536 N ASP A 40 17.550 -14.046 -11.275 1.00 0.00 N ATOM 537 CA ASP A 40 16.741 -13.128 -10.490 1.00 0.00 C ATOM 538 C ASP A 40 15.266 -13.509 -10.628 1.00 0.00 C ATOM 539 O ASP A 40 14.400 -12.880 -10.023 1.00 0.00 O ATOM 540 CB ASP A 40 16.907 -11.689 -10.983 1.00 0.00 C ATOM 541 CG ASP A 40 16.967 -11.529 -12.503 1.00 0.00 C ATOM 542 OD1 ASP A 40 17.732 -12.298 -13.125 1.00 0.00 O ATOM 543 OD2 ASP A 40 16.247 -10.641 -13.009 1.00 0.00 O ATOM 0 H ASP A 40 17.862 -13.678 -12.174 1.00 0.00 H new ATOM 0 HA ASP A 40 17.067 -13.193 -9.452 1.00 0.00 H new ATOM 0 HB2 ASP A 40 16.078 -11.093 -10.602 1.00 0.00 H new ATOM 0 HB3 ASP A 40 17.820 -11.277 -10.553 1.00 0.00 H new ATOM 548 N GLU A 41 15.025 -14.537 -11.429 1.00 0.00 N ATOM 549 CA GLU A 41 13.670 -15.008 -11.655 1.00 0.00 C ATOM 550 C GLU A 41 13.683 -16.478 -12.080 1.00 0.00 C ATOM 551 O GLU A 41 12.764 -16.941 -12.754 1.00 0.00 O ATOM 552 CB GLU A 41 12.954 -14.143 -12.693 1.00 0.00 C ATOM 553 CG GLU A 41 13.480 -14.428 -14.101 1.00 0.00 C ATOM 554 CD GLU A 41 13.205 -13.250 -15.038 1.00 0.00 C ATOM 555 OE1 GLU A 41 13.169 -12.112 -14.523 1.00 0.00 O ATOM 556 OE2 GLU A 41 13.037 -13.515 -16.249 1.00 0.00 O ATOM 0 H GLU A 41 15.746 -15.057 -11.929 1.00 0.00 H new ATOM 0 HA GLU A 41 13.117 -14.925 -10.719 1.00 0.00 H new ATOM 0 HB2 GLU A 41 11.882 -14.336 -12.655 1.00 0.00 H new ATOM 0 HB3 GLU A 41 13.097 -13.089 -12.454 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.552 -14.622 -14.060 1.00 0.00 H new ATOM 0 HG3 GLU A 41 13.008 -15.328 -14.494 1.00 0.00 H new ATOM 563 N TRP A 42 14.735 -17.170 -11.670 1.00 0.00 N ATOM 564 CA TRP A 42 14.880 -18.578 -12.000 1.00 0.00 C ATOM 565 C TRP A 42 13.691 -19.329 -11.400 1.00 0.00 C ATOM 566 O TRP A 42 12.930 -19.972 -12.122 1.00 0.00 O ATOM 567 CB TRP A 42 16.230 -19.117 -11.523 1.00 0.00 C ATOM 568 CG TRP A 42 16.228 -19.604 -10.073 1.00 0.00 C ATOM 569 CD1 TRP A 42 16.422 -18.883 -8.960 1.00 0.00 C ATOM 570 CD2 TRP A 42 16.013 -20.958 -9.621 1.00 0.00 C ATOM 571 NE1 TRP A 42 16.348 -19.670 -7.828 1.00 0.00 N ATOM 572 CE2 TRP A 42 16.091 -20.971 -8.243 1.00 0.00 C ATOM 573 CE3 TRP A 42 15.760 -22.132 -10.352 1.00 0.00 C ATOM 574 CZ2 TRP A 42 15.928 -22.132 -7.478 1.00 0.00 C ATOM 575 CZ3 TRP A 42 15.600 -23.283 -9.572 1.00 0.00 C ATOM 576 CH2 TRP A 42 15.676 -23.314 -8.185 1.00 0.00 C ATOM 0 H TRP A 42 15.496 -16.782 -11.112 1.00 0.00 H new ATOM 0 HA TRP A 42 14.874 -18.723 -13.080 1.00 0.00 H new ATOM 0 HB2 TRP A 42 16.531 -19.940 -12.171 1.00 0.00 H new ATOM 0 HB3 TRP A 42 16.981 -18.335 -11.632 1.00 0.00 H new ATOM 0 HD1 TRP A 42 16.612 -17.820 -8.950 1.00 0.00 H new ATOM 0 HE1 TRP A 42 16.461 -19.355 -6.865 1.00 0.00 H new ATOM 0 HE3 TRP A 42 15.694 -22.145 -11.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 15.993 -22.117 -6.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 15.404 -24.213 -10.085 1.00 0.00 H new ATOM 0 HH2 TRP A 42 15.541 -24.245 -7.655 1.00 0.00 H new ATOM 587 N GLY A 43 13.567 -19.224 -10.085 1.00 0.00 N ATOM 588 CA GLY A 43 12.482 -19.886 -9.380 1.00 0.00 C ATOM 589 C GLY A 43 11.177 -19.099 -9.520 1.00 0.00 C ATOM 590 O GLY A 43 10.168 -19.453 -8.913 1.00 0.00 O ATOM 0 H GLY A 43 14.200 -18.690 -9.489 1.00 0.00 H new ATOM 0 HA2 GLY A 43 12.348 -20.893 -9.775 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.738 -19.989 -8.325 1.00 0.00 H new ATOM 594 N CYS A 44 11.240 -18.047 -10.323 1.00 0.00 N ATOM 595 CA CYS A 44 10.076 -17.208 -10.549 1.00 0.00 C ATOM 596 C CYS A 44 9.622 -17.398 -11.998 1.00 0.00 C ATOM 597 O CYS A 44 8.534 -16.965 -12.373 1.00 0.00 O ATOM 598 CB CYS A 44 10.366 -15.740 -10.229 1.00 0.00 C ATOM 599 SG CYS A 44 9.082 -14.905 -9.227 1.00 0.00 S ATOM 0 H CYS A 44 12.079 -17.757 -10.825 1.00 0.00 H new ATOM 0 HA CYS A 44 9.273 -17.506 -9.875 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.317 -15.679 -9.700 1.00 0.00 H new ATOM 0 HB3 CYS A 44 10.487 -15.196 -11.166 1.00 0.00 H new