USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 332 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= -0.0369 (180deg=-0.262) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= 0.963 (180deg=0.113) USER MOD Single : A 27 HIS : no HD1:sc= -0.316 X(o=-0.32,f=0.049) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.984 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HE2:sc= 0.861 K(o=0.86,f=-2.7!) USER MOD Single : A 33 LYS NZ :NH3+ 150:sc= 1.27 (180deg=0.922) USER MOD Single : A 38 TYR OH : rot 139:sc= 0.824 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.544 X(o=-0.54,f=-0.076) USER MOD Single : A 46 HIS : no HE2:sc= -3.18! C(o=-3.2!,f=-9!) USER MOD Single : A 48 TYR OH : rot 31:sc= 0.164 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -5.330 -5.705 -8.634 1.00 0.00 N ATOM 29 CA CYS A 3 -4.975 -5.399 -7.282 1.00 0.00 C ATOM 30 C CYS A 3 -6.061 -4.529 -6.679 1.00 0.00 C ATOM 31 O CYS A 3 -6.010 -3.299 -6.760 1.00 0.00 O ATOM 32 CB CYS A 3 -3.651 -4.669 -7.253 1.00 0.00 C ATOM 33 SG CYS A 3 -2.358 -5.435 -8.274 1.00 0.00 S ATOM 0 HA CYS A 3 -4.878 -6.319 -6.705 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.806 -3.644 -7.591 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.301 -4.615 -6.222 1.00 0.00 H new ATOM 38 N ASP A 4 -7.070 -5.158 -6.154 1.00 0.00 N ATOM 39 CA ASP A 4 -8.207 -4.435 -5.601 1.00 0.00 C ATOM 40 C ASP A 4 -8.468 -4.808 -4.149 1.00 0.00 C ATOM 41 O ASP A 4 -9.057 -4.033 -3.395 1.00 0.00 O ATOM 42 CB ASP A 4 -9.453 -4.665 -6.474 1.00 0.00 C ATOM 43 CG ASP A 4 -10.718 -4.059 -5.902 1.00 0.00 C ATOM 44 OD1 ASP A 4 -10.904 -2.815 -5.980 1.00 0.00 O ATOM 45 OD2 ASP A 4 -11.555 -4.812 -5.376 1.00 0.00 O ATOM 0 H ASP A 4 -7.141 -6.174 -6.091 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.968 -3.372 -5.610 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.275 -4.245 -7.464 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.601 -5.737 -6.605 1.00 0.00 H new ATOM 50 N HIS A 5 -7.986 -5.957 -3.743 1.00 0.00 N ATOM 51 CA HIS A 5 -8.213 -6.431 -2.387 1.00 0.00 C ATOM 52 C HIS A 5 -7.368 -5.677 -1.393 1.00 0.00 C ATOM 53 O HIS A 5 -6.139 -5.695 -1.486 1.00 0.00 O ATOM 54 CB HIS A 5 -7.918 -7.929 -2.253 1.00 0.00 C ATOM 55 CG HIS A 5 -8.895 -8.826 -2.935 1.00 0.00 C ATOM 56 ND1 HIS A 5 -8.692 -9.399 -4.170 1.00 0.00 N ATOM 57 CD2 HIS A 5 -10.093 -9.286 -2.501 1.00 0.00 C ATOM 58 CE1 HIS A 5 -9.743 -10.172 -4.444 1.00 0.00 C ATOM 59 NE2 HIS A 5 -10.627 -10.142 -3.456 1.00 0.00 N ATOM 0 H HIS A 5 -7.434 -6.585 -4.326 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.267 -6.256 -2.172 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.924 -8.126 -2.655 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.890 -8.185 -1.194 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.559 -9.028 -1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.859 -10.747 -5.351 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.514 -10.643 -3.407 1.00 0.00 H new ATOM 67 N PHE A 6 -8.017 -4.990 -0.478 1.00 0.00 N ATOM 68 CA PHE A 6 -7.327 -4.337 0.614 1.00 0.00 C ATOM 69 C PHE A 6 -6.739 -5.408 1.517 1.00 0.00 C ATOM 70 O PHE A 6 -7.476 -6.183 2.144 1.00 0.00 O ATOM 71 CB PHE A 6 -8.278 -3.433 1.424 1.00 0.00 C ATOM 72 CG PHE A 6 -8.705 -2.156 0.737 1.00 0.00 C ATOM 73 CD1 PHE A 6 -9.729 -2.141 -0.191 1.00 0.00 C ATOM 74 CD2 PHE A 6 -8.091 -0.963 1.051 1.00 0.00 C ATOM 75 CE1 PHE A 6 -10.123 -0.959 -0.789 1.00 0.00 C ATOM 76 CE2 PHE A 6 -8.481 0.217 0.452 1.00 0.00 C ATOM 77 CZ PHE A 6 -9.498 0.216 -0.467 1.00 0.00 C ATOM 0 H PHE A 6 -9.030 -4.869 -0.469 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.540 -3.702 0.207 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.171 -4.006 1.674 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.792 -3.174 2.364 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.227 -3.063 -0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.292 -0.952 1.777 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.925 -0.962 -1.512 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.985 1.142 0.707 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.805 1.139 -0.936 1.00 0.00 H new ATOM 87 N LEU A 7 -5.441 -5.504 1.524 1.00 0.00 N ATOM 88 CA LEU A 7 -4.766 -6.504 2.318 1.00 0.00 C ATOM 89 C LEU A 7 -4.615 -6.036 3.743 1.00 0.00 C ATOM 90 O LEU A 7 -4.844 -6.797 4.685 1.00 0.00 O ATOM 91 CB LEU A 7 -3.399 -6.835 1.726 1.00 0.00 C ATOM 92 CG LEU A 7 -3.393 -7.333 0.281 1.00 0.00 C ATOM 93 CD1 LEU A 7 -1.986 -7.642 -0.150 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.277 -8.557 0.117 1.00 0.00 C ATOM 0 H LEU A 7 -4.820 -4.899 0.986 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.374 -7.408 2.309 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.775 -5.943 1.784 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.929 -7.594 2.352 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.796 -6.543 -0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.991 -7.996 -1.181 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.377 -6.741 -0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.568 -8.414 0.497 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.252 -8.887 -0.921 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.913 -9.357 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.301 -8.306 0.393 1.00 0.00 H new ATOM 106 N GLY A 8 -4.267 -4.787 3.893 1.00 0.00 N ATOM 107 CA GLY A 8 -4.069 -4.228 5.189 1.00 0.00 C ATOM 108 C GLY A 8 -3.511 -2.837 5.087 1.00 0.00 C ATOM 109 O GLY A 8 -3.444 -2.270 3.972 1.00 0.00 O ATOM 0 H GLY A 8 -4.115 -4.137 3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.015 -4.207 5.730 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.388 -4.857 5.762 1.00 0.00 H new ATOM 113 N GLU A 9 -3.115 -2.293 6.213 1.00 0.00 N ATOM 114 CA GLU A 9 -2.536 -0.977 6.285 1.00 0.00 C ATOM 115 C GLU A 9 -1.069 -1.081 6.641 1.00 0.00 C ATOM 116 O GLU A 9 -0.709 -1.592 7.717 1.00 0.00 O ATOM 117 CB GLU A 9 -3.222 -0.129 7.357 1.00 0.00 C ATOM 118 CG GLU A 9 -4.673 0.192 7.104 1.00 0.00 C ATOM 119 CD GLU A 9 -5.271 1.051 8.195 1.00 0.00 C ATOM 120 OE1 GLU A 9 -6.310 0.679 8.760 1.00 0.00 O ATOM 121 OE2 GLU A 9 -4.713 2.121 8.507 1.00 0.00 O ATOM 0 H GLU A 9 -3.188 -2.761 7.117 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.667 -0.506 5.311 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.145 -0.650 8.311 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.674 0.808 7.460 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.767 0.706 6.148 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.239 -0.736 7.024 1.00 0.00 H new ATOM 128 N ALA A 10 -0.233 -0.604 5.774 1.00 0.00 N ATOM 129 CA ALA A 10 1.171 -0.561 6.048 1.00 0.00 C ATOM 130 C ALA A 10 1.618 0.879 6.141 1.00 0.00 C ATOM 131 O ALA A 10 1.318 1.680 5.268 1.00 0.00 O ATOM 132 CB ALA A 10 1.972 -1.298 4.997 1.00 0.00 C ATOM 0 H ALA A 10 -0.500 -0.235 4.861 1.00 0.00 H new ATOM 0 HA ALA A 10 1.351 -1.064 6.998 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.033 -1.242 5.242 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.661 -2.342 4.969 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.800 -0.842 4.022 1.00 0.00 H new ATOM 138 N PRO A 11 2.283 1.248 7.217 1.00 0.00 N ATOM 139 CA PRO A 11 2.783 2.599 7.393 1.00 0.00 C ATOM 140 C PRO A 11 4.023 2.850 6.529 1.00 0.00 C ATOM 141 O PRO A 11 5.081 2.255 6.751 1.00 0.00 O ATOM 142 CB PRO A 11 3.126 2.658 8.881 1.00 0.00 C ATOM 143 CG PRO A 11 3.409 1.246 9.270 1.00 0.00 C ATOM 144 CD PRO A 11 2.595 0.376 8.362 1.00 0.00 C ATOM 0 HA PRO A 11 2.063 3.360 7.092 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.990 3.298 9.061 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.299 3.069 9.460 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.471 1.023 9.170 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.144 1.072 10.313 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.152 -0.507 8.051 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.688 0.024 8.854 1.00 0.00 H new ATOM 152 N VAL A 12 3.885 3.678 5.530 1.00 0.00 N ATOM 153 CA VAL A 12 4.985 3.971 4.646 1.00 0.00 C ATOM 154 C VAL A 12 5.290 5.438 4.699 1.00 0.00 C ATOM 155 O VAL A 12 4.409 6.273 4.485 1.00 0.00 O ATOM 156 CB VAL A 12 4.695 3.561 3.177 1.00 0.00 C ATOM 157 CG1 VAL A 12 5.884 3.896 2.275 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.374 2.082 3.091 1.00 0.00 C ATOM 0 H VAL A 12 3.018 4.165 5.305 1.00 0.00 H new ATOM 0 HA VAL A 12 5.839 3.386 4.987 1.00 0.00 H new ATOM 0 HB VAL A 12 3.830 4.127 2.832 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.658 3.600 1.251 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.076 4.968 2.309 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.767 3.359 2.622 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.173 1.813 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.222 1.504 3.459 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.496 1.864 3.699 1.00 0.00 H new ATOM 168 N TYR A 13 6.506 5.750 5.021 1.00 0.00 N ATOM 169 CA TYR A 13 6.942 7.103 5.048 1.00 0.00 C ATOM 170 C TYR A 13 8.376 7.136 4.540 1.00 0.00 C ATOM 171 O TYR A 13 9.179 6.279 4.920 1.00 0.00 O ATOM 172 CB TYR A 13 6.838 7.673 6.471 1.00 0.00 C ATOM 173 CG TYR A 13 7.040 9.169 6.557 1.00 0.00 C ATOM 174 CD1 TYR A 13 6.009 10.043 6.236 1.00 0.00 C ATOM 175 CD2 TYR A 13 8.250 9.709 6.965 1.00 0.00 C ATOM 176 CE1 TYR A 13 6.179 11.406 6.316 1.00 0.00 C ATOM 177 CE2 TYR A 13 8.427 11.070 7.048 1.00 0.00 C ATOM 178 CZ TYR A 13 7.389 11.915 6.721 1.00 0.00 C ATOM 179 OH TYR A 13 7.563 13.272 6.806 1.00 0.00 O ATOM 0 H TYR A 13 7.223 5.069 5.272 1.00 0.00 H new ATOM 0 HA TYR A 13 6.311 7.724 4.411 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.857 7.426 6.878 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.578 7.181 7.102 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.057 9.645 5.918 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.066 9.050 7.222 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.367 12.071 6.062 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.376 11.475 7.368 1.00 0.00 H new ATOM 0 HH TYR A 13 8.475 13.467 7.108 1.00 0.00 H new ATOM 189 N PRO A 14 8.715 8.062 3.637 1.00 0.00 N ATOM 190 CA PRO A 14 7.775 9.056 3.094 1.00 0.00 C ATOM 191 C PRO A 14 6.826 8.447 2.054 1.00 0.00 C ATOM 192 O PRO A 14 7.022 7.311 1.595 1.00 0.00 O ATOM 193 CB PRO A 14 8.707 10.061 2.421 1.00 0.00 C ATOM 194 CG PRO A 14 9.856 9.238 1.972 1.00 0.00 C ATOM 195 CD PRO A 14 10.065 8.216 3.054 1.00 0.00 C ATOM 0 HA PRO A 14 7.129 9.480 3.862 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.220 10.558 1.582 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.021 10.841 3.115 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.646 8.759 1.015 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.747 9.850 1.833 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.440 7.275 2.652 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.788 8.556 3.796 1.00 0.00 H new ATOM 203 N CYS A 15 5.818 9.188 1.693 1.00 0.00 N ATOM 204 CA CYS A 15 4.882 8.732 0.711 1.00 0.00 C ATOM 205 C CYS A 15 5.419 8.919 -0.682 1.00 0.00 C ATOM 206 O CYS A 15 5.676 10.037 -1.134 1.00 0.00 O ATOM 207 CB CYS A 15 3.526 9.409 0.848 1.00 0.00 C ATOM 208 SG CYS A 15 2.405 9.113 -0.573 1.00 0.00 S ATOM 0 H CYS A 15 5.624 10.117 2.068 1.00 0.00 H new ATOM 0 HA CYS A 15 4.738 7.667 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.044 9.055 1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.676 10.482 0.963 1.00 0.00 H new ATOM 213 N LYS A 16 5.635 7.820 -1.320 1.00 0.00 N ATOM 214 CA LYS A 16 6.028 7.753 -2.672 1.00 0.00 C ATOM 215 C LYS A 16 5.319 6.539 -3.172 1.00 0.00 C ATOM 216 O LYS A 16 5.259 5.549 -2.440 1.00 0.00 O ATOM 217 CB LYS A 16 7.532 7.536 -2.752 1.00 0.00 C ATOM 218 CG LYS A 16 8.208 8.152 -3.951 1.00 0.00 C ATOM 219 CD LYS A 16 8.104 9.662 -3.870 1.00 0.00 C ATOM 220 CE LYS A 16 8.873 10.349 -4.977 1.00 0.00 C ATOM 221 NZ LYS A 16 8.802 11.817 -4.854 1.00 0.00 N ATOM 0 H LYS A 16 5.535 6.903 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 16 5.795 8.654 -3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.990 7.941 -1.849 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.728 6.464 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.255 7.850 -3.986 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.742 7.793 -4.869 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.056 9.955 -3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.482 9.999 -2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.915 10.031 -4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.472 10.044 -5.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.339 12.257 -5.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.809 12.122 -4.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.207 12.109 -3.942 1.00 0.00 H new ATOM 235 N GLU A 17 4.781 6.590 -4.354 1.00 0.00 N ATOM 236 CA GLU A 17 4.007 5.465 -4.896 1.00 0.00 C ATOM 237 C GLU A 17 4.869 4.234 -4.990 1.00 0.00 C ATOM 238 O GLU A 17 4.472 3.147 -4.568 1.00 0.00 O ATOM 239 CB GLU A 17 3.428 5.789 -6.266 1.00 0.00 C ATOM 240 CG GLU A 17 2.451 6.935 -6.267 1.00 0.00 C ATOM 241 CD GLU A 17 1.901 7.206 -7.635 1.00 0.00 C ATOM 242 OE1 GLU A 17 2.547 7.936 -8.412 1.00 0.00 O ATOM 243 OE2 GLU A 17 0.819 6.681 -7.975 1.00 0.00 O ATOM 0 H GLU A 17 4.853 7.393 -4.979 1.00 0.00 H new ATOM 0 HA GLU A 17 3.179 5.279 -4.212 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.246 6.023 -6.948 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.930 4.902 -6.657 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.631 6.712 -5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.944 7.831 -5.891 1.00 0.00 H new ATOM 250 N LYS A 18 6.072 4.428 -5.490 1.00 0.00 N ATOM 251 CA LYS A 18 7.024 3.349 -5.644 1.00 0.00 C ATOM 252 C LYS A 18 7.396 2.755 -4.281 1.00 0.00 C ATOM 253 O LYS A 18 7.439 1.538 -4.125 1.00 0.00 O ATOM 254 CB LYS A 18 8.270 3.834 -6.381 1.00 0.00 C ATOM 255 CG LYS A 18 9.244 2.723 -6.721 1.00 0.00 C ATOM 256 CD LYS A 18 10.447 3.247 -7.469 1.00 0.00 C ATOM 257 CE LYS A 18 11.356 2.110 -7.877 1.00 0.00 C ATOM 258 NZ LYS A 18 12.544 2.578 -8.613 1.00 0.00 N ATOM 0 H LYS A 18 6.416 5.337 -5.800 1.00 0.00 H new ATOM 0 HA LYS A 18 6.558 2.564 -6.240 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.967 4.334 -7.301 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.779 4.577 -5.767 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.571 2.232 -5.804 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.740 1.969 -7.325 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.122 3.795 -8.353 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.994 3.950 -6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.674 1.565 -6.988 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.800 1.409 -8.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.136 1.763 -8.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.244 3.075 -9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.091 3.227 -8.012 1.00 0.00 H new ATOM 272 N ALA A 19 7.613 3.626 -3.293 1.00 0.00 N ATOM 273 CA ALA A 19 7.953 3.192 -1.939 1.00 0.00 C ATOM 274 C ALA A 19 6.794 2.444 -1.328 1.00 0.00 C ATOM 275 O ALA A 19 6.956 1.343 -0.841 1.00 0.00 O ATOM 276 CB ALA A 19 8.321 4.376 -1.052 1.00 0.00 C ATOM 0 H ALA A 19 7.559 4.638 -3.407 1.00 0.00 H new ATOM 0 HA ALA A 19 8.819 2.533 -2.008 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.568 4.019 -0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.181 4.894 -1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.477 5.063 -0.993 1.00 0.00 H new ATOM 282 N CYS A 20 5.632 3.039 -1.417 1.00 0.00 N ATOM 283 CA CYS A 20 4.397 2.498 -0.879 1.00 0.00 C ATOM 284 C CYS A 20 4.137 1.094 -1.436 1.00 0.00 C ATOM 285 O CYS A 20 4.031 0.118 -0.682 1.00 0.00 O ATOM 286 CB CYS A 20 3.254 3.469 -1.215 1.00 0.00 C ATOM 287 SG CYS A 20 1.626 3.000 -0.603 1.00 0.00 S ATOM 0 H CYS A 20 5.509 3.940 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 20 4.468 2.398 0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.505 4.450 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.198 3.575 -2.298 1.00 0.00 H new ATOM 292 N LYS A 21 4.150 0.986 -2.753 1.00 0.00 N ATOM 293 CA LYS A 21 3.927 -0.267 -3.451 1.00 0.00 C ATOM 294 C LYS A 21 5.035 -1.309 -3.130 1.00 0.00 C ATOM 295 O LYS A 21 4.784 -2.524 -3.120 1.00 0.00 O ATOM 296 CB LYS A 21 3.849 0.028 -4.959 1.00 0.00 C ATOM 297 CG LYS A 21 3.711 -1.178 -5.859 1.00 0.00 C ATOM 298 CD LYS A 21 3.649 -0.761 -7.313 1.00 0.00 C ATOM 299 CE LYS A 21 3.747 -1.955 -8.250 1.00 0.00 C ATOM 300 NZ LYS A 21 5.068 -2.641 -8.169 1.00 0.00 N ATOM 0 H LYS A 21 4.318 1.777 -3.375 1.00 0.00 H new ATOM 0 HA LYS A 21 2.989 -0.709 -3.114 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.001 0.690 -5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.746 0.574 -5.250 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.555 -1.851 -5.705 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.810 -1.732 -5.596 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.716 -0.229 -7.499 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.460 -0.065 -7.526 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.957 -2.667 -8.010 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.576 -1.623 -9.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.189 -3.261 -8.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.828 -1.931 -8.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.111 -3.211 -7.300 1.00 0.00 H new ATOM 314 N SER A 22 6.231 -0.831 -2.841 1.00 0.00 N ATOM 315 CA SER A 22 7.351 -1.700 -2.541 1.00 0.00 C ATOM 316 C SER A 22 7.275 -2.197 -1.084 1.00 0.00 C ATOM 317 O SER A 22 7.416 -3.390 -0.822 1.00 0.00 O ATOM 318 CB SER A 22 8.674 -0.965 -2.826 1.00 0.00 C ATOM 319 OG SER A 22 9.808 -1.809 -2.697 1.00 0.00 O ATOM 0 H SER A 22 6.452 0.164 -2.808 1.00 0.00 H new ATOM 0 HA SER A 22 7.308 -2.578 -3.185 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.646 -0.553 -3.835 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.773 -0.124 -2.140 1.00 0.00 H new ATOM 0 HG SER A 22 10.621 -1.296 -2.889 1.00 0.00 H new ATOM 325 N VAL A 23 6.995 -1.290 -0.152 1.00 0.00 N ATOM 326 CA VAL A 23 6.880 -1.640 1.263 1.00 0.00 C ATOM 327 C VAL A 23 5.680 -2.572 1.473 1.00 0.00 C ATOM 328 O VAL A 23 5.705 -3.477 2.335 1.00 0.00 O ATOM 329 CB VAL A 23 6.785 -0.376 2.166 1.00 0.00 C ATOM 330 CG1 VAL A 23 6.610 -0.748 3.631 1.00 0.00 C ATOM 331 CG2 VAL A 23 8.031 0.483 2.005 1.00 0.00 C ATOM 0 H VAL A 23 6.843 -0.301 -0.352 1.00 0.00 H new ATOM 0 HA VAL A 23 7.787 -2.166 1.560 1.00 0.00 H new ATOM 0 HB VAL A 23 5.908 0.188 1.849 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.547 0.159 4.232 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.695 -1.328 3.752 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.462 -1.343 3.960 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.951 1.364 2.642 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.910 -0.094 2.292 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.126 0.795 0.965 1.00 0.00 H new ATOM 341 N CYS A 24 4.658 -2.395 0.648 1.00 0.00 N ATOM 342 CA CYS A 24 3.525 -3.301 0.638 1.00 0.00 C ATOM 343 C CYS A 24 3.953 -4.738 0.338 1.00 0.00 C ATOM 344 O CYS A 24 3.344 -5.673 0.826 1.00 0.00 O ATOM 345 CB CYS A 24 2.433 -2.839 -0.323 1.00 0.00 C ATOM 346 SG CYS A 24 1.457 -1.439 0.294 1.00 0.00 S ATOM 0 H CYS A 24 4.593 -1.630 -0.023 1.00 0.00 H new ATOM 0 HA CYS A 24 3.101 -3.286 1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.891 -2.560 -1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.764 -3.675 -0.526 1.00 0.00 H new ATOM 351 N LYS A 25 5.036 -4.905 -0.415 1.00 0.00 N ATOM 352 CA LYS A 25 5.559 -6.230 -0.706 1.00 0.00 C ATOM 353 C LYS A 25 6.484 -6.722 0.386 1.00 0.00 C ATOM 354 O LYS A 25 6.890 -7.878 0.384 1.00 0.00 O ATOM 355 CB LYS A 25 6.268 -6.310 -2.050 1.00 0.00 C ATOM 356 CG LYS A 25 5.348 -6.361 -3.241 1.00 0.00 C ATOM 357 CD LYS A 25 6.137 -6.642 -4.502 1.00 0.00 C ATOM 358 CE LYS A 25 5.235 -6.922 -5.689 1.00 0.00 C ATOM 359 NZ LYS A 25 4.431 -8.147 -5.487 1.00 0.00 N ATOM 0 H LYS A 25 5.565 -4.140 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 25 4.685 -6.880 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.925 -5.446 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.903 -7.196 -2.059 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.595 -7.135 -3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.817 -5.414 -3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.777 -5.788 -4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.793 -7.497 -4.336 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.571 -6.073 -5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.840 -7.028 -6.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.209 -8.573 -6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.971 -8.826 -4.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.547 -7.905 -4.996 1.00 0.00 H new ATOM 373 N GLU A 26 6.855 -5.858 1.288 1.00 0.00 N ATOM 374 CA GLU A 26 7.667 -6.283 2.402 1.00 0.00 C ATOM 375 C GLU A 26 6.756 -6.762 3.507 1.00 0.00 C ATOM 376 O GLU A 26 7.104 -7.651 4.294 1.00 0.00 O ATOM 377 CB GLU A 26 8.575 -5.163 2.904 1.00 0.00 C ATOM 378 CG GLU A 26 9.477 -4.576 1.832 1.00 0.00 C ATOM 379 CD GLU A 26 10.236 -5.628 1.058 1.00 0.00 C ATOM 380 OE1 GLU A 26 10.063 -5.714 -0.173 1.00 0.00 O ATOM 381 OE2 GLU A 26 11.009 -6.399 1.656 1.00 0.00 O ATOM 0 H GLU A 26 6.614 -4.867 1.279 1.00 0.00 H new ATOM 0 HA GLU A 26 8.318 -7.093 2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.958 -4.367 3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.193 -5.546 3.716 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.874 -3.988 1.140 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.187 -3.892 2.297 1.00 0.00 H new ATOM 388 N HIS A 27 5.589 -6.165 3.562 1.00 0.00 N ATOM 389 CA HIS A 27 4.582 -6.556 4.527 1.00 0.00 C ATOM 390 C HIS A 27 3.725 -7.700 4.022 1.00 0.00 C ATOM 391 O HIS A 27 3.470 -8.652 4.752 1.00 0.00 O ATOM 392 CB HIS A 27 3.692 -5.378 4.931 1.00 0.00 C ATOM 393 CG HIS A 27 4.359 -4.368 5.803 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.048 -4.186 7.128 1.00 0.00 N ATOM 395 CD2 HIS A 27 5.320 -3.464 5.518 1.00 0.00 C ATOM 396 CE1 HIS A 27 4.804 -3.205 7.603 1.00 0.00 C ATOM 397 NE2 HIS A 27 5.602 -2.727 6.663 1.00 0.00 N ATOM 0 H HIS A 27 5.310 -5.401 2.946 1.00 0.00 H new ATOM 0 HA HIS A 27 5.124 -6.898 5.409 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.337 -4.881 4.028 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.814 -5.764 5.449 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.793 -3.334 4.556 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.772 -2.845 8.621 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.283 -1.974 6.758 1.00 0.00 H new ATOM 405 N TYR A 28 3.303 -7.628 2.785 1.00 0.00 N ATOM 406 CA TYR A 28 2.401 -8.618 2.239 1.00 0.00 C ATOM 407 C TYR A 28 3.016 -9.236 0.996 1.00 0.00 C ATOM 408 O TYR A 28 3.922 -8.665 0.401 1.00 0.00 O ATOM 409 CB TYR A 28 1.050 -7.969 1.878 1.00 0.00 C ATOM 410 CG TYR A 28 0.430 -7.144 2.994 1.00 0.00 C ATOM 411 CD1 TYR A 28 -0.354 -7.725 3.983 1.00 0.00 C ATOM 412 CD2 TYR A 28 0.645 -5.774 3.056 1.00 0.00 C ATOM 413 CE1 TYR A 28 -0.893 -6.958 5.001 1.00 0.00 C ATOM 414 CE2 TYR A 28 0.105 -5.010 4.064 1.00 0.00 C ATOM 415 CZ TYR A 28 -0.655 -5.604 5.030 1.00 0.00 C ATOM 416 OH TYR A 28 -1.169 -4.844 6.037 1.00 0.00 O ATOM 0 H TYR A 28 3.570 -6.891 2.132 1.00 0.00 H new ATOM 0 HA TYR A 28 2.232 -9.392 2.988 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.189 -7.331 1.006 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.350 -8.753 1.591 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.545 -8.788 3.957 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.249 -5.298 2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.497 -7.420 5.768 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.281 -3.945 4.091 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.906 -3.909 5.908 1.00 0.00 H new ATOM 426 N HIS A 29 2.529 -10.381 0.609 1.00 0.00 N ATOM 427 CA HIS A 29 3.035 -11.059 -0.575 1.00 0.00 C ATOM 428 C HIS A 29 2.160 -10.798 -1.770 1.00 0.00 C ATOM 429 O HIS A 29 2.653 -10.561 -2.863 1.00 0.00 O ATOM 430 CB HIS A 29 3.170 -12.564 -0.359 1.00 0.00 C ATOM 431 CG HIS A 29 4.273 -12.962 0.560 1.00 0.00 C ATOM 432 ND1 HIS A 29 5.491 -13.436 0.130 1.00 0.00 N ATOM 433 CD2 HIS A 29 4.323 -12.969 1.906 1.00 0.00 C ATOM 434 CE1 HIS A 29 6.229 -13.709 1.203 1.00 0.00 C ATOM 435 NE2 HIS A 29 5.565 -13.443 2.314 1.00 0.00 N ATOM 0 H HIS A 29 1.778 -10.875 1.092 1.00 0.00 H new ATOM 0 HA HIS A 29 4.027 -10.650 -0.764 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.229 -12.947 0.036 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.329 -13.044 -1.325 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.525 -12.656 2.564 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.237 -14.096 1.170 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.895 -13.561 3.272 1.00 0.00 H new ATOM 443 N HIS A 30 0.858 -10.794 -1.554 1.00 0.00 N ATOM 444 CA HIS A 30 -0.115 -10.610 -2.643 1.00 0.00 C ATOM 445 C HIS A 30 -0.211 -9.167 -3.083 1.00 0.00 C ATOM 446 O HIS A 30 -0.943 -8.851 -4.011 1.00 0.00 O ATOM 447 CB HIS A 30 -1.514 -11.113 -2.246 1.00 0.00 C ATOM 448 CG HIS A 30 -1.645 -12.600 -2.129 1.00 0.00 C ATOM 449 ND1 HIS A 30 -2.365 -13.371 -3.010 1.00 0.00 N ATOM 450 CD2 HIS A 30 -1.164 -13.451 -1.194 1.00 0.00 C ATOM 451 CE1 HIS A 30 -2.308 -14.637 -2.598 1.00 0.00 C ATOM 452 NE2 HIS A 30 -1.584 -14.746 -1.488 1.00 0.00 N ATOM 0 H HIS A 30 0.437 -10.916 -0.633 1.00 0.00 H new ATOM 0 HA HIS A 30 0.254 -11.205 -3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.787 -10.664 -1.291 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.234 -10.757 -2.983 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.858 -13.033 -3.836 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.550 -13.170 -0.351 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.787 -15.465 -3.099 1.00 0.00 H new ATOM 460 N ALA A 31 0.522 -8.302 -2.418 1.00 0.00 N ATOM 461 CA ALA A 31 0.482 -6.892 -2.708 1.00 0.00 C ATOM 462 C ALA A 31 1.158 -6.594 -4.022 1.00 0.00 C ATOM 463 O ALA A 31 2.362 -6.768 -4.169 1.00 0.00 O ATOM 464 CB ALA A 31 1.119 -6.093 -1.597 1.00 0.00 C ATOM 0 H ALA A 31 1.159 -8.558 -1.664 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.565 -6.598 -2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.076 -5.032 -1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.583 -6.273 -0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.160 -6.396 -1.481 1.00 0.00 H new ATOM 470 N CYS A 32 0.384 -6.184 -4.965 1.00 0.00 N ATOM 471 CA CYS A 32 0.878 -5.833 -6.270 1.00 0.00 C ATOM 472 C CYS A 32 0.642 -4.352 -6.543 1.00 0.00 C ATOM 473 O CYS A 32 1.014 -3.824 -7.595 1.00 0.00 O ATOM 474 CB CYS A 32 0.206 -6.717 -7.317 1.00 0.00 C ATOM 475 SG CYS A 32 -1.597 -6.876 -7.088 1.00 0.00 S ATOM 0 H CYS A 32 -0.625 -6.078 -4.860 1.00 0.00 H new ATOM 0 HA CYS A 32 1.954 -6.003 -6.318 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.404 -6.307 -8.308 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.657 -7.709 -7.287 1.00 0.00 H new ATOM 480 N LYS A 33 0.020 -3.684 -5.585 1.00 0.00 N ATOM 481 CA LYS A 33 -0.265 -2.264 -5.663 1.00 0.00 C ATOM 482 C LYS A 33 -0.406 -1.729 -4.248 1.00 0.00 C ATOM 483 O LYS A 33 -0.772 -2.470 -3.348 1.00 0.00 O ATOM 484 CB LYS A 33 -1.556 -2.056 -6.483 1.00 0.00 C ATOM 485 CG LYS A 33 -2.072 -0.628 -6.604 1.00 0.00 C ATOM 486 CD LYS A 33 -3.346 -0.607 -7.438 1.00 0.00 C ATOM 487 CE LYS A 33 -4.015 0.761 -7.456 1.00 0.00 C ATOM 488 NZ LYS A 33 -3.159 1.824 -8.022 1.00 0.00 N ATOM 0 H LYS A 33 -0.304 -4.120 -4.722 1.00 0.00 H new ATOM 0 HA LYS A 33 0.540 -1.724 -6.161 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.385 -2.442 -7.488 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.343 -2.665 -6.037 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.268 -0.218 -5.613 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.314 0.004 -7.066 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.111 -0.905 -8.460 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.046 -1.344 -7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.936 0.699 -8.035 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.296 1.034 -6.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.756 2.547 -8.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.599 2.261 -7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.519 1.413 -8.731 1.00 0.00 H new ATOM 502 N GLY A 34 -0.077 -0.491 -4.046 1.00 0.00 N ATOM 503 CA GLY A 34 -0.189 0.109 -2.741 1.00 0.00 C ATOM 504 C GLY A 34 -0.356 1.583 -2.878 1.00 0.00 C ATOM 505 O GLY A 34 0.409 2.217 -3.615 1.00 0.00 O ATOM 0 H GLY A 34 0.275 0.134 -4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.040 -0.315 -2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.700 -0.113 -2.151 1.00 0.00 H new ATOM 509 N GLU A 35 -1.346 2.139 -2.221 1.00 0.00 N ATOM 510 CA GLU A 35 -1.610 3.565 -2.359 1.00 0.00 C ATOM 511 C GLU A 35 -1.565 4.277 -1.014 1.00 0.00 C ATOM 512 O GLU A 35 -2.017 3.726 0.004 1.00 0.00 O ATOM 513 CB GLU A 35 -2.967 3.809 -3.022 1.00 0.00 C ATOM 514 CG GLU A 35 -3.106 3.261 -4.441 1.00 0.00 C ATOM 515 CD GLU A 35 -2.115 3.855 -5.416 1.00 0.00 C ATOM 516 OE1 GLU A 35 -1.562 3.097 -6.256 1.00 0.00 O ATOM 517 OE2 GLU A 35 -1.880 5.084 -5.373 1.00 0.00 O ATOM 0 H GLU A 35 -1.977 1.641 -1.593 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.823 3.974 -2.993 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.743 3.363 -2.400 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.155 4.882 -3.044 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.977 2.179 -4.418 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.117 3.455 -4.799 1.00 0.00 H new ATOM 524 N CYS A 36 -1.027 5.490 -1.017 1.00 0.00 N ATOM 525 CA CYS A 36 -0.966 6.320 0.179 1.00 0.00 C ATOM 526 C CYS A 36 -2.353 6.810 0.535 1.00 0.00 C ATOM 527 O CYS A 36 -2.972 7.563 -0.222 1.00 0.00 O ATOM 528 CB CYS A 36 -0.078 7.544 -0.034 1.00 0.00 C ATOM 529 SG CYS A 36 1.687 7.229 -0.335 1.00 0.00 S ATOM 0 H CYS A 36 -0.622 5.925 -1.846 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.550 5.707 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.472 8.107 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.165 8.184 0.844 1.00 0.00 H new ATOM 534 N GLU A 37 -2.829 6.401 1.658 1.00 0.00 N ATOM 535 CA GLU A 37 -4.130 6.768 2.126 1.00 0.00 C ATOM 536 C GLU A 37 -3.960 7.801 3.194 1.00 0.00 C ATOM 537 O GLU A 37 -3.500 7.503 4.308 1.00 0.00 O ATOM 538 CB GLU A 37 -4.832 5.544 2.676 1.00 0.00 C ATOM 539 CG GLU A 37 -5.048 4.465 1.641 1.00 0.00 C ATOM 540 CD GLU A 37 -6.204 4.747 0.722 1.00 0.00 C ATOM 541 OE1 GLU A 37 -6.045 5.490 -0.271 1.00 0.00 O ATOM 542 OE2 GLU A 37 -7.305 4.202 0.971 1.00 0.00 O ATOM 0 H GLU A 37 -2.318 5.789 2.294 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.735 7.173 1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.245 5.136 3.499 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.796 5.841 3.088 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.140 4.353 1.048 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.218 3.515 2.147 1.00 0.00 H new ATOM 549 N TYR A 38 -4.255 9.007 2.849 1.00 0.00 N ATOM 550 CA TYR A 38 -4.109 10.093 3.752 1.00 0.00 C ATOM 551 C TYR A 38 -5.344 10.239 4.602 1.00 0.00 C ATOM 552 O TYR A 38 -6.465 10.364 4.087 1.00 0.00 O ATOM 553 CB TYR A 38 -3.819 11.395 3.007 1.00 0.00 C ATOM 554 CG TYR A 38 -2.443 11.504 2.394 1.00 0.00 C ATOM 555 CD1 TYR A 38 -1.413 12.071 3.113 1.00 0.00 C ATOM 556 CD2 TYR A 38 -2.173 11.067 1.102 1.00 0.00 C ATOM 557 CE1 TYR A 38 -0.161 12.206 2.591 1.00 0.00 C ATOM 558 CE2 TYR A 38 -0.906 11.196 0.565 1.00 0.00 C ATOM 559 CZ TYR A 38 0.094 11.771 1.326 1.00 0.00 C ATOM 560 OH TYR A 38 1.351 11.911 0.816 1.00 0.00 O ATOM 0 H TYR A 38 -4.606 9.268 1.927 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.259 9.879 4.400 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.560 11.513 2.216 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.956 12.226 3.698 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.603 12.418 4.118 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.961 10.622 0.512 1.00 0.00 H new ATOM 0 HE1 TYR A 38 0.626 12.656 3.178 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.700 10.851 -0.438 1.00 0.00 H new ATOM 0 HH TYR A 38 1.593 11.104 0.316 1.00 0.00 H new ATOM 570 N HIS A 39 -5.151 10.197 5.881 1.00 0.00 N ATOM 571 CA HIS A 39 -6.214 10.400 6.802 1.00 0.00 C ATOM 572 C HIS A 39 -5.674 11.195 7.964 1.00 0.00 C ATOM 573 O HIS A 39 -5.112 10.638 8.917 1.00 0.00 O ATOM 574 CB HIS A 39 -6.825 9.072 7.278 1.00 0.00 C ATOM 575 CG HIS A 39 -8.085 9.244 8.072 1.00 0.00 C ATOM 576 ND1 HIS A 39 -8.129 9.349 9.444 1.00 0.00 N ATOM 577 CD2 HIS A 39 -9.364 9.355 7.650 1.00 0.00 C ATOM 578 CE1 HIS A 39 -9.398 9.519 9.806 1.00 0.00 C ATOM 579 NE2 HIS A 39 -10.194 9.530 8.753 1.00 0.00 N ATOM 0 H HIS A 39 -4.245 10.020 6.315 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.020 10.945 6.311 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.034 8.446 6.411 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.092 8.541 7.885 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.690 9.314 6.621 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.733 9.633 10.827 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.208 9.643 8.749 1.00 0.00 H new ATOM 587 N GLY A 40 -5.755 12.489 7.832 1.00 0.00 N ATOM 588 CA GLY A 40 -5.294 13.377 8.853 1.00 0.00 C ATOM 589 C GLY A 40 -3.789 13.376 8.970 1.00 0.00 C ATOM 590 O GLY A 40 -3.078 13.731 8.024 1.00 0.00 O ATOM 0 H GLY A 40 -6.143 12.955 7.012 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.640 14.388 8.637 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.732 13.088 9.809 1.00 0.00 H new ATOM 594 N ARG A 41 -3.305 12.928 10.090 1.00 0.00 N ATOM 595 CA ARG A 41 -1.891 12.913 10.372 1.00 0.00 C ATOM 596 C ARG A 41 -1.213 11.695 9.763 1.00 0.00 C ATOM 597 O ARG A 41 -0.243 11.830 9.015 1.00 0.00 O ATOM 598 CB ARG A 41 -1.669 12.954 11.892 1.00 0.00 C ATOM 599 CG ARG A 41 -0.220 12.799 12.354 1.00 0.00 C ATOM 600 CD ARG A 41 0.704 13.887 11.823 1.00 0.00 C ATOM 601 NE ARG A 41 2.079 13.711 12.328 1.00 0.00 N ATOM 602 CZ ARG A 41 3.160 14.405 11.931 1.00 0.00 C ATOM 603 NH1 ARG A 41 3.058 15.310 10.965 1.00 0.00 N ATOM 604 NH2 ARG A 41 4.346 14.180 12.500 1.00 0.00 N ATOM 0 H ARG A 41 -3.883 12.558 10.845 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.440 13.795 9.918 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.053 13.901 12.271 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.264 12.163 12.349 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.191 12.808 13.444 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.154 11.827 12.033 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.708 13.865 10.733 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.327 14.865 12.120 1.00 0.00 H new ATOM 0 HE ARG A 41 2.223 12.998 13.043 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.156 15.482 10.520 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.881 15.834 10.668 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.433 13.481 13.237 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.165 14.707 12.198 1.00 0.00 H new ATOM 618 N GLU A 42 -1.743 10.537 10.044 1.00 0.00 N ATOM 619 CA GLU A 42 -1.105 9.301 9.658 1.00 0.00 C ATOM 620 C GLU A 42 -1.517 8.831 8.278 1.00 0.00 C ATOM 621 O GLU A 42 -2.688 8.504 8.033 1.00 0.00 O ATOM 622 CB GLU A 42 -1.382 8.216 10.693 1.00 0.00 C ATOM 623 CG GLU A 42 -0.808 8.506 12.067 1.00 0.00 C ATOM 624 CD GLU A 42 0.697 8.580 12.056 1.00 0.00 C ATOM 625 OE1 GLU A 42 1.354 7.529 12.205 1.00 0.00 O ATOM 626 OE2 GLU A 42 1.253 9.680 11.909 1.00 0.00 O ATOM 0 H GLU A 42 -2.624 10.419 10.544 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.034 9.499 9.616 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.460 8.082 10.783 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.973 7.272 10.332 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.213 9.449 12.436 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.126 7.729 12.762 1.00 0.00 H new ATOM 633 N VAL A 43 -0.562 8.816 7.381 1.00 0.00 N ATOM 634 CA VAL A 43 -0.777 8.284 6.067 1.00 0.00 C ATOM 635 C VAL A 43 -0.350 6.821 6.066 1.00 0.00 C ATOM 636 O VAL A 43 0.779 6.471 6.469 1.00 0.00 O ATOM 637 CB VAL A 43 -0.030 9.093 4.946 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.474 9.115 5.154 1.00 0.00 C ATOM 639 CG2 VAL A 43 -0.353 8.538 3.568 1.00 0.00 C ATOM 0 H VAL A 43 0.380 9.171 7.544 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.837 8.371 5.830 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.389 10.120 5.012 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.944 9.686 4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.702 9.580 6.113 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.858 8.095 5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.176 9.115 2.810 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.041 7.495 3.513 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.426 8.605 3.391 1.00 0.00 H new ATOM 649 N HIS A 44 -1.245 5.972 5.699 1.00 0.00 N ATOM 650 CA HIS A 44 -0.969 4.571 5.645 1.00 0.00 C ATOM 651 C HIS A 44 -1.175 4.094 4.254 1.00 0.00 C ATOM 652 O HIS A 44 -1.911 4.694 3.505 1.00 0.00 O ATOM 653 CB HIS A 44 -1.860 3.790 6.621 1.00 0.00 C ATOM 654 CG HIS A 44 -1.610 4.126 8.057 1.00 0.00 C ATOM 655 ND1 HIS A 44 -2.531 4.710 8.890 1.00 0.00 N ATOM 656 CD2 HIS A 44 -0.510 3.926 8.803 1.00 0.00 C ATOM 657 CE1 HIS A 44 -1.977 4.848 10.097 1.00 0.00 C ATOM 658 NE2 HIS A 44 -0.739 4.381 10.098 1.00 0.00 N ATOM 0 H HIS A 44 -2.194 6.226 5.426 1.00 0.00 H new ATOM 0 HA HIS A 44 0.065 4.400 5.943 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.905 3.990 6.386 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.699 2.722 6.473 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.409 3.481 8.452 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.471 5.281 10.954 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.089 4.359 10.883 1.00 0.00 H new ATOM 666 N CYS A 45 -0.508 3.079 3.893 1.00 0.00 N ATOM 667 CA CYS A 45 -0.673 2.522 2.606 1.00 0.00 C ATOM 668 C CYS A 45 -1.625 1.385 2.637 1.00 0.00 C ATOM 669 O CYS A 45 -1.426 0.408 3.379 1.00 0.00 O ATOM 670 CB CYS A 45 0.650 2.069 2.021 1.00 0.00 C ATOM 671 SG CYS A 45 1.673 3.409 1.373 1.00 0.00 S ATOM 0 H CYS A 45 0.175 2.601 4.481 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.080 3.306 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.211 1.538 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.455 1.356 1.220 1.00 0.00 H new ATOM 676 N HIS A 46 -2.688 1.522 1.900 1.00 0.00 N ATOM 677 CA HIS A 46 -3.556 0.427 1.693 1.00 0.00 C ATOM 678 C HIS A 46 -2.982 -0.374 0.577 1.00 0.00 C ATOM 679 O HIS A 46 -2.861 0.100 -0.576 1.00 0.00 O ATOM 680 CB HIS A 46 -5.014 0.826 1.422 1.00 0.00 C ATOM 681 CG HIS A 46 -5.826 1.134 2.665 1.00 0.00 C ATOM 682 ND1 HIS A 46 -6.782 2.127 2.740 1.00 0.00 N ATOM 683 CD2 HIS A 46 -5.875 0.493 3.858 1.00 0.00 C ATOM 684 CE1 HIS A 46 -7.370 2.062 3.934 1.00 0.00 C ATOM 685 NE2 HIS A 46 -6.857 1.085 4.660 1.00 0.00 N ATOM 0 H HIS A 46 -2.965 2.387 1.436 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.616 -0.158 2.611 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.023 1.701 0.772 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.502 0.019 0.876 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -7.002 2.798 2.004 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.254 -0.343 4.145 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.160 2.720 4.264 1.00 0.00 H new ATOM 693 N CYS A 47 -2.522 -1.517 0.936 1.00 0.00 N ATOM 694 CA CYS A 47 -1.912 -2.407 0.025 1.00 0.00 C ATOM 695 C CYS A 47 -2.971 -3.228 -0.659 1.00 0.00 C ATOM 696 O CYS A 47 -3.778 -3.897 -0.004 1.00 0.00 O ATOM 697 CB CYS A 47 -0.921 -3.278 0.772 1.00 0.00 C ATOM 698 SG CYS A 47 0.302 -2.306 1.721 1.00 0.00 S ATOM 0 H CYS A 47 -2.561 -1.865 1.894 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.370 -1.856 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.463 -3.935 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.398 -3.917 0.061 1.00 0.00 H new ATOM 703 N TYR A 48 -2.988 -3.147 -1.954 1.00 0.00 N ATOM 704 CA TYR A 48 -3.939 -3.838 -2.762 1.00 0.00 C ATOM 705 C TYR A 48 -3.307 -5.089 -3.306 1.00 0.00 C ATOM 706 O TYR A 48 -2.167 -5.065 -3.815 1.00 0.00 O ATOM 707 CB TYR A 48 -4.402 -2.971 -3.927 1.00 0.00 C ATOM 708 CG TYR A 48 -5.148 -1.718 -3.553 1.00 0.00 C ATOM 709 CD1 TYR A 48 -6.493 -1.762 -3.231 1.00 0.00 C ATOM 710 CD2 TYR A 48 -4.516 -0.485 -3.553 1.00 0.00 C ATOM 711 CE1 TYR A 48 -7.187 -0.621 -2.921 1.00 0.00 C ATOM 712 CE2 TYR A 48 -5.206 0.664 -3.235 1.00 0.00 C ATOM 713 CZ TYR A 48 -6.540 0.592 -2.921 1.00 0.00 C ATOM 714 OH TYR A 48 -7.233 1.741 -2.624 1.00 0.00 O ATOM 0 H TYR A 48 -2.325 -2.585 -2.488 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.803 -4.082 -2.144 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.529 -2.690 -4.516 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.041 -3.573 -4.572 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -7.006 -2.713 -3.224 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.468 -0.424 -3.806 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -8.238 -0.675 -2.678 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -4.699 1.618 -3.233 1.00 0.00 H new ATOM 0 HH TYR A 48 -7.958 1.533 -1.998 1.00 0.00 H new ATOM 724 N GLY A 49 -4.009 -6.157 -3.204 1.00 0.00 N ATOM 725 CA GLY A 49 -3.510 -7.386 -3.692 1.00 0.00 C ATOM 726 C GLY A 49 -4.496 -8.097 -4.555 1.00 0.00 C ATOM 727 O GLY A 49 -5.641 -7.625 -4.740 1.00 0.00 O ATOM 0 H GLY A 49 -4.937 -6.203 -2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.598 -7.205 -4.261 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.240 -8.025 -2.851 1.00 0.00 H new ATOM 731 N ASP A 50 -4.079 -9.215 -5.065 1.00 0.00 N ATOM 732 CA ASP A 50 -4.867 -10.008 -5.983 1.00 0.00 C ATOM 733 C ASP A 50 -4.864 -11.466 -5.537 1.00 0.00 C ATOM 734 O ASP A 50 -3.848 -11.962 -5.028 1.00 0.00 O ATOM 735 CB ASP A 50 -4.284 -9.860 -7.391 1.00 0.00 C ATOM 736 CG ASP A 50 -4.950 -10.723 -8.428 1.00 0.00 C ATOM 737 OD1 ASP A 50 -6.060 -10.397 -8.886 1.00 0.00 O ATOM 738 OD2 ASP A 50 -4.342 -11.708 -8.856 1.00 0.00 O ATOM 0 H ASP A 50 -3.165 -9.617 -4.856 1.00 0.00 H new ATOM 0 HA ASP A 50 -5.900 -9.661 -5.991 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -4.363 -8.817 -7.697 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -3.222 -10.103 -7.360 1.00 0.00 H new