USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0264 USER MOD Single : A 6 THR OG1 : rot 49:sc= 0.0457 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -149:sc= -0.691 (180deg=-2.76) USER MOD Single : A 20 THR OG1 : rot 76:sc= 1.24 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0186 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -69:sc= 0.448 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -115:sc= 1.16 USER MOD Single : A 30 HIS : no HE2:sc= -3.56 K(o=-3.6,f=-4.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -43:sc= 0.958 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 12.042 6.710 0.301 1.00 0.00 N ATOM 43 CA CYS A 4 10.837 6.836 -0.510 1.00 0.00 C ATOM 44 C CYS A 4 9.991 5.570 -0.428 1.00 0.00 C ATOM 45 O CYS A 4 8.762 5.629 -0.472 1.00 0.00 O ATOM 46 CB CYS A 4 11.205 7.125 -1.966 1.00 0.00 C ATOM 47 SG CYS A 4 11.393 8.896 -2.349 1.00 0.00 S ATOM 0 HA CYS A 4 10.251 7.668 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.137 6.612 -2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.436 6.704 -2.614 1.00 0.00 H new ATOM 52 N THR A 5 10.657 4.427 -0.310 1.00 0.00 N ATOM 53 CA THR A 5 9.967 3.145 -0.222 1.00 0.00 C ATOM 54 C THR A 5 9.115 2.899 -1.464 1.00 0.00 C ATOM 55 O THR A 5 7.897 3.081 -1.439 1.00 0.00 O ATOM 56 CB THR A 5 9.089 3.100 1.030 1.00 0.00 C ATOM 57 OG1 THR A 5 9.625 3.927 2.047 1.00 0.00 O ATOM 58 CG2 THR A 5 8.936 1.707 1.603 1.00 0.00 C ATOM 0 H THR A 5 11.674 4.362 -0.273 1.00 0.00 H new ATOM 0 HA THR A 5 10.720 2.359 -0.158 1.00 0.00 H new ATOM 0 HB THR A 5 8.109 3.453 0.710 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.049 3.887 2.839 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.302 1.746 2.489 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.479 1.055 0.858 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.916 1.316 1.875 1.00 0.00 H new ATOM 66 N THR A 6 9.763 2.486 -2.547 1.00 0.00 N ATOM 67 CA THR A 6 9.065 2.215 -3.799 1.00 0.00 C ATOM 68 C THR A 6 8.306 0.894 -3.724 1.00 0.00 C ATOM 69 O THR A 6 8.907 -0.180 -3.747 1.00 0.00 O ATOM 70 CB THR A 6 10.056 2.182 -4.963 1.00 0.00 C ATOM 71 OG1 THR A 6 11.265 1.553 -4.575 1.00 0.00 O ATOM 72 CG2 THR A 6 10.403 3.556 -5.493 1.00 0.00 C ATOM 0 H THR A 6 10.771 2.331 -2.584 1.00 0.00 H new ATOM 0 HA THR A 6 8.346 3.017 -3.966 1.00 0.00 H new ATOM 0 HB THR A 6 9.555 1.622 -5.753 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.063 0.705 -4.127 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.110 3.460 -6.317 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.498 4.049 -5.847 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.852 4.150 -4.697 1.00 0.00 H new ATOM 80 N GLY A 7 6.983 0.981 -3.634 1.00 0.00 N ATOM 81 CA GLY A 7 6.165 -0.214 -3.557 1.00 0.00 C ATOM 82 C GLY A 7 4.803 -0.029 -4.202 1.00 0.00 C ATOM 83 O GLY A 7 4.593 0.928 -4.947 1.00 0.00 O ATOM 0 H GLY A 7 6.463 1.858 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.685 -1.039 -4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.033 -0.494 -2.512 1.00 0.00 H new ATOM 87 N PRO A 8 3.850 -0.938 -3.932 1.00 0.00 N ATOM 88 CA PRO A 8 2.501 -0.859 -4.500 1.00 0.00 C ATOM 89 C PRO A 8 1.670 0.258 -3.876 1.00 0.00 C ATOM 90 O PRO A 8 0.758 0.792 -4.507 1.00 0.00 O ATOM 91 CB PRO A 8 1.898 -2.224 -4.164 1.00 0.00 C ATOM 92 CG PRO A 8 2.618 -2.662 -2.937 1.00 0.00 C ATOM 93 CD PRO A 8 4.015 -2.113 -3.055 1.00 0.00 C ATOM 0 HA PRO A 8 2.521 -0.634 -5.566 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.825 -2.151 -3.989 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.040 -2.932 -4.981 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.126 -2.285 -2.041 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.632 -3.749 -2.860 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.420 -1.834 -2.082 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.698 -2.844 -3.487 1.00 0.00 H new ATOM 101 N CYS A 9 1.991 0.606 -2.634 1.00 0.00 N ATOM 102 CA CYS A 9 1.271 1.660 -1.927 1.00 0.00 C ATOM 103 C CYS A 9 2.024 2.985 -2.003 1.00 0.00 C ATOM 104 O CYS A 9 1.927 3.818 -1.102 1.00 0.00 O ATOM 105 CB CYS A 9 1.053 1.265 -0.465 1.00 0.00 C ATOM 106 SG CYS A 9 -0.638 1.569 0.142 1.00 0.00 S ATOM 0 H CYS A 9 2.743 0.175 -2.097 1.00 0.00 H new ATOM 0 HA CYS A 9 0.302 1.789 -2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.285 0.207 -0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.756 1.817 0.158 1.00 0.00 H new ATOM 111 N CYS A 10 2.773 3.174 -3.085 1.00 0.00 N ATOM 112 CA CYS A 10 3.541 4.399 -3.279 1.00 0.00 C ATOM 113 C CYS A 10 3.587 4.784 -4.754 1.00 0.00 C ATOM 114 O CYS A 10 4.156 4.064 -5.575 1.00 0.00 O ATOM 115 CB CYS A 10 4.962 4.227 -2.740 1.00 0.00 C ATOM 116 SG CYS A 10 5.039 3.569 -1.043 1.00 0.00 S ATOM 0 H CYS A 10 2.864 2.495 -3.840 1.00 0.00 H new ATOM 0 HA CYS A 10 3.046 5.199 -2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.512 3.559 -3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.469 5.192 -2.768 1.00 0.00 H new ATOM 121 N ARG A 11 2.985 5.922 -5.083 1.00 0.00 N ATOM 122 CA ARG A 11 2.958 6.402 -6.461 1.00 0.00 C ATOM 123 C ARG A 11 4.369 6.608 -7.001 1.00 0.00 C ATOM 124 O ARG A 11 4.584 6.619 -8.213 1.00 0.00 O ATOM 125 CB ARG A 11 2.167 7.708 -6.553 1.00 0.00 C ATOM 126 CG ARG A 11 2.803 8.859 -5.790 1.00 0.00 C ATOM 127 CD ARG A 11 1.875 10.061 -5.722 1.00 0.00 C ATOM 128 NE ARG A 11 1.740 10.723 -7.017 1.00 0.00 N ATOM 129 CZ ARG A 11 1.160 11.909 -7.187 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.661 12.566 -6.148 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.079 12.439 -8.400 1.00 0.00 N ATOM 0 H ARG A 11 2.509 6.529 -4.415 1.00 0.00 H new ATOM 0 HA ARG A 11 2.467 5.643 -7.070 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.067 7.989 -7.601 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.160 7.541 -6.170 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.053 8.534 -4.780 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.737 9.146 -6.273 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.893 9.741 -5.374 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.256 10.772 -4.989 1.00 0.00 H new ATOM 0 HE ARG A 11 2.112 10.248 -7.840 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.721 12.163 -5.213 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.218 13.474 -6.284 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.461 11.938 -9.202 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.635 13.348 -8.531 1.00 0.00 H new ATOM 145 N GLN A 12 5.323 6.769 -6.093 1.00 0.00 N ATOM 146 CA GLN A 12 6.720 6.977 -6.461 1.00 0.00 C ATOM 147 C GLN A 12 7.559 7.255 -5.219 1.00 0.00 C ATOM 148 O GLN A 12 8.750 6.946 -5.179 1.00 0.00 O ATOM 149 CB GLN A 12 6.852 8.143 -7.448 1.00 0.00 C ATOM 150 CG GLN A 12 8.290 8.470 -7.819 1.00 0.00 C ATOM 151 CD GLN A 12 8.389 9.580 -8.847 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.619 9.624 -9.806 1.00 0.00 O ATOM 153 NE2 GLN A 12 9.342 10.484 -8.652 1.00 0.00 N ATOM 0 H GLN A 12 5.154 6.759 -5.087 1.00 0.00 H new ATOM 0 HA GLN A 12 7.084 6.069 -6.941 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.297 7.904 -8.355 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.388 9.029 -7.015 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.836 8.761 -6.921 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.773 7.574 -8.209 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.958 10.409 -7.843 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.458 11.254 -9.311 1.00 0.00 H new ATOM 162 N CYS A 13 6.927 7.841 -4.208 1.00 0.00 N ATOM 163 CA CYS A 13 7.612 8.163 -2.961 1.00 0.00 C ATOM 164 C CYS A 13 6.610 8.419 -1.840 1.00 0.00 C ATOM 165 O CYS A 13 6.778 7.935 -0.721 1.00 0.00 O ATOM 166 CB CYS A 13 8.508 9.388 -3.150 1.00 0.00 C ATOM 167 SG CYS A 13 9.632 9.709 -1.752 1.00 0.00 S ATOM 0 H CYS A 13 5.941 8.103 -4.227 1.00 0.00 H new ATOM 0 HA CYS A 13 8.229 7.309 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.100 9.256 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.879 10.265 -3.306 1.00 0.00 H new ATOM 172 N LYS A 14 5.568 9.185 -2.147 1.00 0.00 N ATOM 173 CA LYS A 14 4.539 9.506 -1.165 1.00 0.00 C ATOM 174 C LYS A 14 3.644 8.300 -0.899 1.00 0.00 C ATOM 175 O LYS A 14 2.983 7.793 -1.806 1.00 0.00 O ATOM 176 CB LYS A 14 3.694 10.686 -1.648 1.00 0.00 C ATOM 177 CG LYS A 14 4.257 12.041 -1.250 1.00 0.00 C ATOM 178 CD LYS A 14 3.199 13.129 -1.329 1.00 0.00 C ATOM 179 CE LYS A 14 3.380 14.164 -0.230 1.00 0.00 C ATOM 180 NZ LYS A 14 2.607 13.816 0.994 1.00 0.00 N ATOM 0 H LYS A 14 5.414 9.595 -3.068 1.00 0.00 H new ATOM 0 HA LYS A 14 5.035 9.780 -0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.610 10.642 -2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.686 10.589 -1.246 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.651 11.988 -0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.092 12.296 -1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.250 13.617 -2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.209 12.681 -1.249 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.438 14.247 0.020 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.061 15.140 -0.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.757 14.546 1.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.595 13.762 0.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.928 12.896 1.358 1.00 0.00 H new ATOM 194 N LEU A 15 3.627 7.846 0.350 1.00 0.00 N ATOM 195 CA LEU A 15 2.812 6.700 0.735 1.00 0.00 C ATOM 196 C LEU A 15 1.328 7.047 0.688 1.00 0.00 C ATOM 197 O LEU A 15 0.931 8.165 1.018 1.00 0.00 O ATOM 198 CB LEU A 15 3.193 6.226 2.140 1.00 0.00 C ATOM 199 CG LEU A 15 3.175 4.710 2.339 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.237 4.290 3.344 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.798 4.249 2.792 1.00 0.00 C ATOM 0 H LEU A 15 4.168 8.254 1.112 1.00 0.00 H new ATOM 0 HA LEU A 15 3.001 5.896 0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.191 6.596 2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.509 6.679 2.858 1.00 0.00 H new ATOM 0 HG LEU A 15 3.400 4.235 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.209 3.208 3.472 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.220 4.587 2.979 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.044 4.774 4.301 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.803 3.168 2.929 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.544 4.733 3.735 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.058 4.516 2.037 1.00 0.00 H new ATOM 213 N LYS A 16 0.512 6.083 0.274 1.00 0.00 N ATOM 214 CA LYS A 16 -0.929 6.288 0.183 1.00 0.00 C ATOM 215 C LYS A 16 -1.532 6.544 1.563 1.00 0.00 C ATOM 216 O LYS A 16 -1.036 6.037 2.570 1.00 0.00 O ATOM 217 CB LYS A 16 -1.598 5.072 -0.461 1.00 0.00 C ATOM 218 CG LYS A 16 -1.721 5.175 -1.972 1.00 0.00 C ATOM 219 CD LYS A 16 -1.865 3.805 -2.614 1.00 0.00 C ATOM 220 CE LYS A 16 -1.414 3.819 -4.066 1.00 0.00 C ATOM 221 NZ LYS A 16 0.070 3.827 -4.186 1.00 0.00 N ATOM 0 H LYS A 16 0.824 5.152 -0.004 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.107 7.165 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.026 4.178 -0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.592 4.945 -0.032 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.584 5.790 -2.227 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.842 5.677 -2.376 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.276 3.077 -2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.905 3.484 -2.558 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.815 2.945 -4.579 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.823 4.697 -4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.346 4.340 -5.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.483 4.297 -3.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.419 2.849 -4.239 1.00 0.00 H new ATOM 235 N PRO A 17 -2.615 7.337 1.628 1.00 0.00 N ATOM 236 CA PRO A 17 -3.285 7.658 2.893 1.00 0.00 C ATOM 237 C PRO A 17 -3.686 6.408 3.668 1.00 0.00 C ATOM 238 O PRO A 17 -4.049 5.389 3.080 1.00 0.00 O ATOM 239 CB PRO A 17 -4.530 8.435 2.455 1.00 0.00 C ATOM 240 CG PRO A 17 -4.185 8.988 1.116 1.00 0.00 C ATOM 241 CD PRO A 17 -3.271 7.981 0.475 1.00 0.00 C ATOM 0 HA PRO A 17 -2.634 8.217 3.566 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.403 7.785 2.401 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.768 9.230 3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.081 9.140 0.514 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.694 9.957 1.209 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.825 7.261 -0.127 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.547 8.458 -0.185 1.00 0.00 H new ATOM 249 N ALA A 18 -3.620 6.495 4.992 1.00 0.00 N ATOM 250 CA ALA A 18 -3.979 5.372 5.850 1.00 0.00 C ATOM 251 C ALA A 18 -5.427 4.953 5.625 1.00 0.00 C ATOM 252 O ALA A 18 -6.356 5.651 6.032 1.00 0.00 O ATOM 253 CB ALA A 18 -3.752 5.731 7.311 1.00 0.00 C ATOM 0 H ALA A 18 -3.321 7.331 5.494 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.339 4.528 5.591 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.024 4.884 7.940 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.701 5.976 7.466 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.368 6.591 7.574 1.00 0.00 H new ATOM 259 N GLY A 19 -5.613 3.809 4.974 1.00 0.00 N ATOM 260 CA GLY A 19 -6.951 3.317 4.705 1.00 0.00 C ATOM 261 C GLY A 19 -7.270 3.283 3.223 1.00 0.00 C ATOM 262 O GLY A 19 -8.434 3.369 2.830 1.00 0.00 O ATOM 0 H GLY A 19 -4.860 3.214 4.628 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.056 2.314 5.119 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.677 3.950 5.215 1.00 0.00 H new ATOM 266 N THR A 20 -6.235 3.158 2.399 1.00 0.00 N ATOM 267 CA THR A 20 -6.411 3.112 0.953 1.00 0.00 C ATOM 268 C THR A 20 -6.251 1.687 0.434 1.00 0.00 C ATOM 269 O THR A 20 -5.718 0.821 1.127 1.00 0.00 O ATOM 270 CB THR A 20 -5.401 4.034 0.266 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.441 5.331 0.832 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.636 4.175 -1.222 1.00 0.00 C ATOM 0 H THR A 20 -5.266 3.087 2.708 1.00 0.00 H new ATOM 0 HA THR A 20 -7.420 3.454 0.722 1.00 0.00 H new ATOM 0 HB THR A 20 -4.429 3.565 0.421 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.992 5.322 1.703 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.886 4.842 -1.647 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.563 3.196 -1.696 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.629 4.589 -1.396 1.00 0.00 H new ATOM 280 N THR A 21 -6.717 1.450 -0.787 1.00 0.00 N ATOM 281 CA THR A 21 -6.626 0.127 -1.393 1.00 0.00 C ATOM 282 C THR A 21 -5.393 0.021 -2.286 1.00 0.00 C ATOM 283 O THR A 21 -5.246 0.770 -3.252 1.00 0.00 O ATOM 284 CB THR A 21 -7.889 -0.179 -2.202 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.799 0.906 -2.147 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.618 -1.413 -1.721 1.00 0.00 C ATOM 0 H THR A 21 -7.161 2.155 -1.376 1.00 0.00 H new ATOM 0 HA THR A 21 -6.535 -0.606 -0.591 1.00 0.00 H new ATOM 0 HB THR A 21 -7.544 -0.351 -3.222 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.598 0.690 -2.672 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.504 -1.575 -2.335 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.959 -2.278 -1.799 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.917 -1.277 -0.682 1.00 0.00 H new ATOM 294 N CYS A 22 -4.512 -0.917 -1.957 1.00 0.00 N ATOM 295 CA CYS A 22 -3.292 -1.125 -2.728 1.00 0.00 C ATOM 296 C CYS A 22 -3.393 -2.393 -3.569 1.00 0.00 C ATOM 297 O CYS A 22 -2.906 -2.442 -4.699 1.00 0.00 O ATOM 298 CB CYS A 22 -2.082 -1.211 -1.796 1.00 0.00 C ATOM 299 SG CYS A 22 -2.194 -2.541 -0.555 1.00 0.00 S ATOM 0 H CYS A 22 -4.620 -1.546 -1.161 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.164 -0.274 -3.398 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.185 -1.363 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.964 -0.257 -1.282 1.00 0.00 H new ATOM 304 N TRP A 23 -4.029 -3.417 -3.010 1.00 0.00 N ATOM 305 CA TRP A 23 -4.196 -4.687 -3.707 1.00 0.00 C ATOM 306 C TRP A 23 -5.668 -4.954 -4.003 1.00 0.00 C ATOM 307 O TRP A 23 -6.527 -4.772 -3.140 1.00 0.00 O ATOM 308 CB TRP A 23 -3.616 -5.832 -2.874 1.00 0.00 C ATOM 309 CG TRP A 23 -2.935 -6.880 -3.700 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.967 -6.681 -4.641 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.172 -8.292 -3.659 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.586 -7.882 -5.188 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.312 -8.886 -4.602 1.00 0.00 C ATOM 314 CE3 TRP A 23 -4.028 -9.112 -2.918 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.283 -10.262 -4.821 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.998 -10.476 -3.136 1.00 0.00 C ATOM 317 CH2 TRP A 23 -3.131 -11.039 -4.080 1.00 0.00 C ATOM 0 H TRP A 23 -4.438 -3.392 -2.076 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.657 -4.627 -4.653 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.904 -5.425 -2.156 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.417 -6.296 -2.299 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.560 -5.719 -4.916 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.878 -8.006 -5.912 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.701 -8.687 -2.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.616 -10.699 -5.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.655 -11.119 -2.568 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.132 -12.109 -4.226 1.00 0.00 H new ATOM 328 N LYS A 24 -5.953 -5.384 -5.227 1.00 0.00 N ATOM 329 CA LYS A 24 -7.322 -5.675 -5.635 1.00 0.00 C ATOM 330 C LYS A 24 -7.354 -6.789 -6.677 1.00 0.00 C ATOM 331 O LYS A 24 -7.828 -6.594 -7.797 1.00 0.00 O ATOM 332 CB LYS A 24 -7.988 -4.415 -6.192 1.00 0.00 C ATOM 333 CG LYS A 24 -9.465 -4.596 -6.505 1.00 0.00 C ATOM 334 CD LYS A 24 -10.251 -3.323 -6.236 1.00 0.00 C ATOM 335 CE LYS A 24 -10.300 -3.003 -4.751 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.623 -2.452 -4.345 1.00 0.00 N ATOM 0 H LYS A 24 -5.254 -5.539 -5.954 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.875 -6.010 -4.757 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.874 -3.605 -5.471 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.467 -4.110 -7.100 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.584 -4.885 -7.549 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.869 -5.409 -5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.795 -2.492 -6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.265 -3.432 -6.620 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.092 -3.906 -4.178 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.517 -2.284 -4.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.616 -2.247 -3.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.811 -1.576 -4.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.367 -3.148 -4.553 1.00 0.00 H new ATOM 350 N THR A 25 -6.848 -7.959 -6.300 1.00 0.00 N ATOM 351 CA THR A 25 -6.821 -9.105 -7.202 1.00 0.00 C ATOM 352 C THR A 25 -8.230 -9.634 -7.451 1.00 0.00 C ATOM 353 O THR A 25 -8.592 -10.711 -6.978 1.00 0.00 O ATOM 354 CB THR A 25 -5.939 -10.214 -6.625 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.050 -11.396 -7.397 1.00 0.00 O ATOM 356 CG2 THR A 25 -6.281 -10.566 -5.194 1.00 0.00 C ATOM 0 H THR A 25 -6.452 -8.138 -5.377 1.00 0.00 H new ATOM 0 HA THR A 25 -6.403 -8.778 -8.154 1.00 0.00 H new ATOM 0 HB THR A 25 -4.923 -9.819 -6.652 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.943 -11.781 -7.279 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.619 -11.359 -4.846 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.156 -9.686 -4.563 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.315 -10.907 -5.140 1.00 0.00 H new ATOM 364 N SER A 26 -9.021 -8.863 -8.195 1.00 0.00 N ATOM 365 CA SER A 26 -10.398 -9.237 -8.516 1.00 0.00 C ATOM 366 C SER A 26 -11.331 -8.953 -7.345 1.00 0.00 C ATOM 367 O SER A 26 -12.318 -8.231 -7.484 1.00 0.00 O ATOM 368 CB SER A 26 -10.485 -10.716 -8.908 1.00 0.00 C ATOM 369 OG SER A 26 -11.627 -10.965 -9.710 1.00 0.00 O ATOM 0 H SER A 26 -8.729 -7.969 -8.590 1.00 0.00 H new ATOM 0 HA SER A 26 -10.714 -8.631 -9.365 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.585 -11.005 -9.451 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.526 -11.332 -8.010 1.00 0.00 H new ATOM 0 HG SER A 26 -11.659 -11.915 -9.948 1.00 0.00 H new ATOM 375 N VAL A 27 -11.012 -9.528 -6.195 1.00 0.00 N ATOM 376 CA VAL A 27 -11.819 -9.340 -4.995 1.00 0.00 C ATOM 377 C VAL A 27 -10.944 -9.148 -3.760 1.00 0.00 C ATOM 378 O VAL A 27 -11.227 -8.302 -2.912 1.00 0.00 O ATOM 379 CB VAL A 27 -12.766 -10.535 -4.765 1.00 0.00 C ATOM 380 CG1 VAL A 27 -11.974 -11.817 -4.556 1.00 0.00 C ATOM 381 CG2 VAL A 27 -13.687 -10.270 -3.582 1.00 0.00 C ATOM 0 H VAL A 27 -10.199 -10.130 -6.066 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.413 -8.439 -5.152 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.382 -10.659 -5.655 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.662 -12.647 -4.396 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.364 -12.016 -5.437 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.328 -11.708 -3.685 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.347 -11.125 -3.436 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -13.090 -10.115 -2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.284 -9.380 -3.778 1.00 0.00 H new ATOM 391 N SER A 28 -9.884 -9.940 -3.665 1.00 0.00 N ATOM 392 CA SER A 28 -8.967 -9.861 -2.533 1.00 0.00 C ATOM 393 C SER A 28 -8.314 -8.484 -2.454 1.00 0.00 C ATOM 394 O SER A 28 -8.126 -7.815 -3.470 1.00 0.00 O ATOM 395 CB SER A 28 -7.893 -10.946 -2.643 1.00 0.00 C ATOM 396 OG SER A 28 -7.849 -11.740 -1.471 1.00 0.00 O ATOM 0 H SER A 28 -9.637 -10.646 -4.359 1.00 0.00 H new ATOM 0 HA SER A 28 -9.541 -10.021 -1.620 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.098 -11.578 -3.507 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.920 -10.484 -2.810 1.00 0.00 H new ATOM 0 HG SER A 28 -7.156 -12.427 -1.567 1.00 0.00 H new ATOM 402 N SER A 29 -7.969 -8.069 -1.240 1.00 0.00 N ATOM 403 CA SER A 29 -7.336 -6.773 -1.024 1.00 0.00 C ATOM 404 C SER A 29 -6.548 -6.765 0.283 1.00 0.00 C ATOM 405 O SER A 29 -6.897 -7.467 1.232 1.00 0.00 O ATOM 406 CB SER A 29 -8.388 -5.663 -1.006 1.00 0.00 C ATOM 407 OG SER A 29 -7.851 -4.459 -0.486 1.00 0.00 O ATOM 0 H SER A 29 -8.117 -8.612 -0.389 1.00 0.00 H new ATOM 0 HA SER A 29 -6.644 -6.593 -1.847 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.759 -5.493 -2.017 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.240 -5.975 -0.402 1.00 0.00 H new ATOM 0 HG SER A 29 -8.302 -4.236 0.355 1.00 0.00 H new ATOM 413 N HIS A 30 -5.484 -5.970 0.323 1.00 0.00 N ATOM 414 CA HIS A 30 -4.647 -5.875 1.514 1.00 0.00 C ATOM 415 C HIS A 30 -4.815 -4.520 2.195 1.00 0.00 C ATOM 416 O HIS A 30 -4.690 -4.409 3.414 1.00 0.00 O ATOM 417 CB HIS A 30 -3.178 -6.096 1.149 1.00 0.00 C ATOM 418 CG HIS A 30 -2.870 -7.499 0.728 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.650 -8.102 0.953 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.631 -8.422 0.093 1.00 0.00 C ATOM 421 CE1 HIS A 30 -1.674 -9.333 0.474 1.00 0.00 C ATOM 422 NE2 HIS A 30 -2.864 -9.552 -0.052 1.00 0.00 N ATOM 0 H HIS A 30 -5.181 -5.383 -0.454 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.963 -6.651 2.211 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.906 -5.415 0.342 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.556 -5.838 2.006 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.853 -7.665 1.417 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.651 -8.293 -0.238 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.858 -10.040 0.507 1.00 0.00 H new ATOM 431 N TYR A 31 -5.096 -3.492 1.400 1.00 0.00 N ATOM 432 CA TYR A 31 -5.279 -2.146 1.930 1.00 0.00 C ATOM 433 C TYR A 31 -4.012 -1.661 2.627 1.00 0.00 C ATOM 434 O TYR A 31 -3.062 -2.422 2.810 1.00 0.00 O ATOM 435 CB TYR A 31 -6.455 -2.114 2.907 1.00 0.00 C ATOM 436 CG TYR A 31 -7.804 -2.024 2.230 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.390 -0.792 1.967 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.492 -3.171 1.854 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.623 -0.706 1.349 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.725 -3.094 1.235 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.286 -1.859 0.985 1.00 0.00 C ATOM 442 OH TYR A 31 -11.513 -1.778 0.368 1.00 0.00 O ATOM 0 H TYR A 31 -5.202 -3.566 0.388 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.493 -1.479 1.094 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.427 -3.012 3.525 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.337 -1.262 3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.873 0.113 2.250 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.056 -4.139 2.049 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.065 0.259 1.152 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.246 -3.995 0.949 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.843 -2.681 0.177 1.00 0.00 H new ATOM 452 N CYS A 32 -4.004 -0.389 3.013 1.00 0.00 N ATOM 453 CA CYS A 32 -2.853 0.197 3.690 1.00 0.00 C ATOM 454 C CYS A 32 -3.281 0.925 4.959 1.00 0.00 C ATOM 455 O CYS A 32 -4.337 1.557 4.997 1.00 0.00 O ATOM 456 CB CYS A 32 -2.123 1.163 2.755 1.00 0.00 C ATOM 457 SG CYS A 32 -0.781 0.394 1.791 1.00 0.00 S ATOM 0 H CYS A 32 -4.781 0.255 2.869 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.176 -0.611 3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.846 1.601 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.709 1.980 3.346 1.00 0.00 H new ATOM 462 N THR A 33 -2.455 0.833 5.996 1.00 0.00 N ATOM 463 CA THR A 33 -2.749 1.485 7.267 1.00 0.00 C ATOM 464 C THR A 33 -1.822 2.675 7.496 1.00 0.00 C ATOM 465 O THR A 33 -1.552 3.052 8.636 1.00 0.00 O ATOM 466 CB THR A 33 -2.611 0.487 8.418 1.00 0.00 C ATOM 467 OG1 THR A 33 -2.986 1.085 9.646 1.00 0.00 O ATOM 468 CG2 THR A 33 -1.206 -0.051 8.579 1.00 0.00 C ATOM 0 H THR A 33 -1.577 0.314 5.981 1.00 0.00 H new ATOM 0 HA THR A 33 -3.776 1.850 7.232 1.00 0.00 H new ATOM 0 HB THR A 33 -3.272 -0.342 8.163 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.616 1.991 9.695 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.178 -0.753 9.413 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.905 -0.562 7.664 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.521 0.774 8.776 1.00 0.00 H new ATOM 476 N GLY A 34 -1.337 3.263 6.406 1.00 0.00 N ATOM 477 CA GLY A 34 -0.446 4.404 6.512 1.00 0.00 C ATOM 478 C GLY A 34 0.780 4.110 7.354 1.00 0.00 C ATOM 479 O GLY A 34 1.305 4.996 8.028 1.00 0.00 O ATOM 0 H GLY A 34 -1.545 2.969 5.452 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.132 4.709 5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.988 5.244 6.946 1.00 0.00 H new ATOM 483 N ARG A 35 1.236 2.862 7.318 1.00 0.00 N ATOM 484 CA ARG A 35 2.407 2.454 8.085 1.00 0.00 C ATOM 485 C ARG A 35 3.608 2.233 7.171 1.00 0.00 C ATOM 486 O ARG A 35 4.750 2.478 7.560 1.00 0.00 O ATOM 487 CB ARG A 35 2.107 1.176 8.871 1.00 0.00 C ATOM 488 CG ARG A 35 2.869 1.075 10.182 1.00 0.00 C ATOM 489 CD ARG A 35 2.523 2.223 11.116 1.00 0.00 C ATOM 490 NE ARG A 35 2.536 1.811 12.518 1.00 0.00 N ATOM 491 CZ ARG A 35 2.126 2.584 13.522 1.00 0.00 C ATOM 492 NH1 ARG A 35 1.673 3.808 13.283 1.00 0.00 N ATOM 493 NH2 ARG A 35 2.171 2.131 14.767 1.00 0.00 N ATOM 0 H ARG A 35 0.812 2.116 6.766 1.00 0.00 H new ATOM 0 HA ARG A 35 2.649 3.255 8.784 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.038 1.129 9.077 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.350 0.313 8.251 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.637 0.127 10.667 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.941 1.077 9.983 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.234 3.036 10.970 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.537 2.613 10.862 1.00 0.00 H new ATOM 0 HE ARG A 35 2.879 0.877 12.741 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.638 4.161 12.327 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.360 4.396 14.056 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.519 1.191 14.955 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.857 2.722 15.537 1.00 0.00 H new ATOM 507 N SER A 36 3.343 1.767 5.955 1.00 0.00 N ATOM 508 CA SER A 36 4.403 1.513 4.987 1.00 0.00 C ATOM 509 C SER A 36 3.823 1.105 3.637 1.00 0.00 C ATOM 510 O SER A 36 2.616 0.902 3.504 1.00 0.00 O ATOM 511 CB SER A 36 5.342 0.420 5.502 1.00 0.00 C ATOM 512 OG SER A 36 6.685 0.689 5.141 1.00 0.00 O ATOM 0 H SER A 36 2.404 1.558 5.617 1.00 0.00 H new ATOM 0 HA SER A 36 4.967 2.436 4.855 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.261 0.348 6.587 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.039 -0.545 5.095 1.00 0.00 H new ATOM 0 HG SER A 36 7.265 -0.023 5.483 1.00 0.00 H new ATOM 518 N CYS A 37 4.692 0.986 2.638 1.00 0.00 N ATOM 519 CA CYS A 37 4.268 0.602 1.297 1.00 0.00 C ATOM 520 C CYS A 37 3.867 -0.869 1.255 1.00 0.00 C ATOM 521 O CYS A 37 3.002 -1.265 0.473 1.00 0.00 O ATOM 522 CB CYS A 37 5.389 0.867 0.291 1.00 0.00 C ATOM 523 SG CYS A 37 4.816 1.567 -1.291 1.00 0.00 S ATOM 0 H CYS A 37 5.694 1.150 2.732 1.00 0.00 H new ATOM 0 HA CYS A 37 3.400 1.204 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.111 1.550 0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.915 -0.067 0.094 1.00 0.00 H new ATOM 528 N GLU A 38 4.501 -1.674 2.102 1.00 0.00 N ATOM 529 CA GLU A 38 4.210 -3.102 2.162 1.00 0.00 C ATOM 530 C GLU A 38 2.822 -3.349 2.744 1.00 0.00 C ATOM 531 O GLU A 38 2.591 -3.140 3.935 1.00 0.00 O ATOM 532 CB GLU A 38 5.264 -3.823 3.003 1.00 0.00 C ATOM 533 CG GLU A 38 6.640 -3.856 2.357 1.00 0.00 C ATOM 534 CD GLU A 38 7.642 -4.661 3.161 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.279 -4.083 4.066 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.790 -5.870 2.884 1.00 0.00 O ATOM 0 H GLU A 38 5.219 -1.362 2.756 1.00 0.00 H new ATOM 0 HA GLU A 38 4.234 -3.496 1.146 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.339 -3.333 3.974 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.933 -4.845 3.186 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.558 -4.281 1.356 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.008 -2.836 2.241 1.00 0.00 H new ATOM 543 N CYS A 39 1.901 -3.795 1.896 1.00 0.00 N ATOM 544 CA CYS A 39 0.535 -4.071 2.327 1.00 0.00 C ATOM 545 C CYS A 39 0.490 -5.292 3.243 1.00 0.00 C ATOM 546 O CYS A 39 1.224 -6.259 3.037 1.00 0.00 O ATOM 547 CB CYS A 39 -0.368 -4.296 1.114 1.00 0.00 C ATOM 548 SG CYS A 39 -0.256 -2.989 -0.150 1.00 0.00 S ATOM 0 H CYS A 39 2.075 -3.973 0.907 1.00 0.00 H new ATOM 0 HA CYS A 39 0.174 -3.207 2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.112 -5.252 0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.401 -4.371 1.453 1.00 0.00 H new ATOM 553 N PRO A 40 -0.378 -5.268 4.272 1.00 0.00 N ATOM 554 CA PRO A 40 -0.512 -6.382 5.216 1.00 0.00 C ATOM 555 C PRO A 40 -0.798 -7.704 4.513 1.00 0.00 C ATOM 556 O PRO A 40 -1.524 -7.746 3.520 1.00 0.00 O ATOM 557 CB PRO A 40 -1.702 -5.975 6.089 1.00 0.00 C ATOM 558 CG PRO A 40 -1.765 -4.491 5.981 1.00 0.00 C ATOM 559 CD PRO A 40 -1.294 -4.158 4.594 1.00 0.00 C ATOM 0 HA PRO A 40 0.407 -6.549 5.778 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.625 -6.436 5.739 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.560 -6.290 7.123 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.780 -4.130 6.146 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.133 -4.018 6.732 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.124 -4.104 3.889 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.785 -3.194 4.562 1.00 0.00 H new ATOM 567 N SER A 41 -0.222 -8.783 5.034 1.00 0.00 N ATOM 568 CA SER A 41 -0.416 -10.107 4.455 1.00 0.00 C ATOM 569 C SER A 41 -1.855 -10.577 4.643 1.00 0.00 C ATOM 570 O SER A 41 -2.402 -11.287 3.800 1.00 0.00 O ATOM 571 CB SER A 41 0.547 -11.111 5.090 1.00 0.00 C ATOM 572 OG SER A 41 1.750 -11.204 4.347 1.00 0.00 O ATOM 0 H SER A 41 0.382 -8.766 5.855 1.00 0.00 H new ATOM 0 HA SER A 41 -0.210 -10.042 3.387 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.770 -10.808 6.113 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.072 -12.091 5.144 1.00 0.00 H new ATOM 0 HG SER A 41 2.349 -11.851 4.774 1.00 0.00 H new ATOM 578 N TYR A 42 -2.462 -10.175 5.755 1.00 0.00 N ATOM 579 CA TYR A 42 -3.838 -10.553 6.055 1.00 0.00 C ATOM 580 C TYR A 42 -4.789 -10.066 4.961 1.00 0.00 C ATOM 581 O TYR A 42 -5.030 -8.866 4.831 1.00 0.00 O ATOM 582 CB TYR A 42 -4.263 -9.976 7.407 1.00 0.00 C ATOM 583 CG TYR A 42 -3.400 -10.437 8.560 1.00 0.00 C ATOM 584 CD1 TYR A 42 -2.251 -9.741 8.914 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.735 -11.567 9.295 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.460 -10.159 9.968 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.950 -11.991 10.350 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.814 -11.284 10.682 1.00 0.00 C ATOM 589 OH TYR A 42 -1.029 -11.703 11.732 1.00 0.00 O ATOM 0 H TYR A 42 -2.022 -9.587 6.463 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.888 -11.641 6.098 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.233 -8.888 7.354 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.298 -10.257 7.603 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.971 -8.859 8.357 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.624 -12.124 9.038 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.570 -9.607 10.231 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -3.225 -12.872 10.912 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.418 -12.510 12.130 1.00 0.00 H new ATOM 599 N PRO A 43 -5.345 -10.991 4.157 1.00 0.00 N ATOM 600 CA PRO A 43 -6.271 -10.638 3.075 1.00 0.00 C ATOM 601 C PRO A 43 -7.607 -10.126 3.602 1.00 0.00 C ATOM 602 O PRO A 43 -8.468 -10.908 4.005 1.00 0.00 O ATOM 603 CB PRO A 43 -6.463 -11.957 2.323 1.00 0.00 C ATOM 604 CG PRO A 43 -6.178 -13.013 3.332 1.00 0.00 C ATOM 605 CD PRO A 43 -5.118 -12.447 4.235 1.00 0.00 C ATOM 0 HA PRO A 43 -5.881 -9.832 2.453 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.477 -12.046 1.932 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.786 -12.030 1.472 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.076 -13.267 3.895 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.833 -13.929 2.852 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.221 -12.816 5.256 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.117 -12.716 3.898 1.00 0.00 H new ATOM 613 N GLY A 44 -7.774 -8.807 3.595 1.00 0.00 N ATOM 614 CA GLY A 44 -9.009 -8.214 4.074 1.00 0.00 C ATOM 615 C GLY A 44 -8.863 -7.609 5.456 1.00 0.00 C ATOM 616 O GLY A 44 -9.320 -8.241 6.432 1.00 0.00 O ATOM 617 OXT GLY A 44 -8.291 -6.504 5.564 1.00 0.00 O ATOM 0 H GLY A 44 -7.077 -8.139 3.266 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.333 -7.443 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.790 -8.974 4.094 1.00 0.00 H new