USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 374 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 13 SER OG : rot 99:sc= 0.994 USER MOD Set 1.2: A 29 LYS NZ :NH3+ 176:sc= -0.177 (180deg=-0.194) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -129:sc= 0.0499 (180deg=-0.635) USER MOD Single : A 3 ASN : amide:sc= -2.27 K(o=-2.3,f=-7.6!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= -0.626 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.424 X(o=-0.42,f=-0.16) USER MOD Single : A 41 MET CE :methyl 159:sc= -0.108 (180deg=-0.877) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.156 -16.414 -4.974 1.00 0.00 N ATOM 2 CA MET A 1 -11.986 -16.231 -3.522 1.00 0.00 C ATOM 3 C MET A 1 -11.389 -14.860 -3.241 1.00 0.00 C ATOM 4 O MET A 1 -11.056 -14.111 -4.158 1.00 0.00 O ATOM 5 CB MET A 1 -11.148 -17.360 -2.938 1.00 0.00 C ATOM 6 CG MET A 1 -11.835 -18.691 -3.114 1.00 0.00 C ATOM 7 SD MET A 1 -10.708 -19.977 -2.465 1.00 0.00 S ATOM 8 CE MET A 1 -10.381 -20.895 -3.978 1.00 0.00 C ATOM 0 H1 MET A 1 -13.128 -16.724 -5.173 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.973 -15.513 -5.461 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.486 -17.133 -5.314 1.00 0.00 H new ATOM 0 HA MET A 1 -12.959 -16.273 -3.032 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.173 -17.383 -3.425 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.971 -17.176 -1.878 1.00 0.00 H new ATOM 0 HG2 MET A 1 -12.784 -18.707 -2.579 1.00 0.00 H new ATOM 0 HG3 MET A 1 -12.059 -18.872 -4.165 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.705 -21.722 -3.763 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.317 -21.286 -4.376 1.00 0.00 H new ATOM 0 HE3 MET A 1 -9.922 -20.234 -4.713 1.00 0.00 H new ATOM 20 N VAL A 2 -11.270 -14.537 -1.957 1.00 0.00 N ATOM 21 CA VAL A 2 -10.558 -13.341 -1.528 1.00 0.00 C ATOM 22 C VAL A 2 -9.089 -13.425 -1.932 1.00 0.00 C ATOM 23 O VAL A 2 -8.348 -12.447 -1.803 1.00 0.00 O ATOM 24 CB VAL A 2 -10.763 -13.107 -0.016 1.00 0.00 C ATOM 25 CG1 VAL A 2 -12.225 -12.864 0.319 1.00 0.00 C ATOM 26 CG2 VAL A 2 -10.191 -14.235 0.833 1.00 0.00 C ATOM 0 H VAL A 2 -11.660 -15.090 -1.194 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.969 -12.468 -2.034 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.204 -12.205 0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.331 -12.703 1.392 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.579 -11.983 -0.216 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.815 -13.731 0.022 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.362 -14.020 1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.681 -15.173 0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.120 -14.321 0.650 1.00 0.00 H new ATOM 36 N ASN A 3 -8.617 -14.664 -2.082 1.00 0.00 N ATOM 37 CA ASN A 3 -7.253 -14.907 -2.527 1.00 0.00 C ATOM 38 C ASN A 3 -6.252 -14.313 -1.542 1.00 0.00 C ATOM 39 O ASN A 3 -6.576 -14.071 -0.381 1.00 0.00 O ATOM 40 CB ASN A 3 -7.043 -14.474 -3.976 1.00 0.00 C ATOM 41 CG ASN A 3 -6.907 -12.973 -4.144 1.00 0.00 C ATOM 42 OD1 ASN A 3 -5.823 -12.408 -3.934 1.00 0.00 O ATOM 43 ND2 ASN A 3 -7.998 -12.322 -4.544 1.00 0.00 N ATOM 0 H ASN A 3 -9.160 -15.508 -1.902 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.070 -15.981 -2.531 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.147 -14.958 -4.366 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -7.882 -14.825 -4.577 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.965 -11.313 -4.691 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.867 -12.832 -4.703 1.00 0.00 H new ATOM 50 N LYS A 4 -5.012 -14.172 -2.001 1.00 0.00 N ATOM 51 CA LYS A 4 -3.897 -13.861 -1.115 1.00 0.00 C ATOM 52 C LYS A 4 -2.621 -13.655 -1.923 1.00 0.00 C ATOM 53 O LYS A 4 -1.512 -13.759 -1.402 1.00 0.00 O ATOM 54 CB LYS A 4 -3.666 -14.968 -0.086 1.00 0.00 C ATOM 55 CG LYS A 4 -2.776 -14.550 1.085 1.00 0.00 C ATOM 56 CD LYS A 4 -1.698 -15.569 1.408 1.00 0.00 C ATOM 57 CE LYS A 4 -1.229 -15.555 2.802 1.00 0.00 C ATOM 58 NZ LYS A 4 -0.835 -16.913 3.257 1.00 0.00 N ATOM 0 H LYS A 4 -4.755 -14.269 -2.983 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.152 -12.944 -0.584 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.630 -15.296 0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.214 -15.826 -0.585 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.306 -13.594 0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.396 -14.394 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.079 -16.564 1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.845 -15.395 0.752 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.379 -14.878 2.894 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.017 -15.168 3.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.509 -16.868 4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.653 -17.552 3.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.066 -17.271 2.655 1.00 0.00 H new ATOM 72 N GLN A 5 -2.797 -13.261 -3.182 1.00 0.00 N ATOM 73 CA GLN A 5 -1.700 -13.281 -4.144 1.00 0.00 C ATOM 74 C GLN A 5 -1.566 -11.919 -4.821 1.00 0.00 C ATOM 75 O GLN A 5 -1.065 -11.825 -5.943 1.00 0.00 O ATOM 76 CB GLN A 5 -1.844 -14.400 -5.176 1.00 0.00 C ATOM 77 CG GLN A 5 -3.180 -14.402 -5.894 1.00 0.00 C ATOM 78 CD GLN A 5 -3.263 -15.442 -6.986 1.00 0.00 C ATOM 79 OE1 GLN A 5 -2.482 -16.389 -7.042 1.00 0.00 O ATOM 80 NE2 GLN A 5 -4.177 -15.203 -7.925 1.00 0.00 N ATOM 0 H GLN A 5 -3.684 -12.926 -3.558 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.785 -13.491 -3.590 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.046 -14.307 -5.913 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.708 -15.360 -4.678 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.975 -14.580 -5.170 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.356 -13.416 -6.325 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.804 -14.404 -7.835 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.250 -15.819 -8.734 1.00 0.00 H new ATOM 89 N LYS A 6 -1.763 -10.871 -4.026 1.00 0.00 N ATOM 90 CA LYS A 6 -1.394 -9.518 -4.420 1.00 0.00 C ATOM 91 C LYS A 6 0.111 -9.436 -4.682 1.00 0.00 C ATOM 92 O LYS A 6 0.913 -9.817 -3.828 1.00 0.00 O ATOM 93 CB LYS A 6 -1.765 -8.490 -3.351 1.00 0.00 C ATOM 94 CG LYS A 6 -2.146 -7.121 -3.915 1.00 0.00 C ATOM 95 CD LYS A 6 -3.338 -7.174 -4.854 1.00 0.00 C ATOM 96 CE LYS A 6 -4.606 -7.572 -4.225 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.360 -6.393 -3.728 1.00 0.00 N ATOM 0 H LYS A 6 -2.180 -10.936 -3.097 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.949 -9.287 -5.329 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.599 -8.875 -2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.924 -8.370 -2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.371 -6.445 -3.090 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.291 -6.703 -4.446 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.468 -6.192 -5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.115 -7.872 -5.661 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.215 -8.118 -4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.405 -8.252 -3.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.249 -6.709 -3.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.787 -5.887 -3.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.572 -5.757 -4.523 1.00 0.00 H new ATOM 111 N VAL A 7 0.460 -9.176 -5.939 1.00 0.00 N ATOM 112 CA VAL A 7 1.791 -9.477 -6.452 1.00 0.00 C ATOM 113 C VAL A 7 2.681 -8.233 -6.370 1.00 0.00 C ATOM 114 O VAL A 7 2.218 -7.121 -6.634 1.00 0.00 O ATOM 115 CB VAL A 7 1.703 -10.064 -7.874 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.825 -11.306 -7.943 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.248 -9.022 -8.884 1.00 0.00 C ATOM 0 H VAL A 7 -0.167 -8.754 -6.625 1.00 0.00 H new ATOM 0 HA VAL A 7 2.258 -10.242 -5.831 1.00 0.00 H new ATOM 0 HB VAL A 7 2.714 -10.373 -8.138 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.799 -11.677 -8.968 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.232 -12.076 -7.288 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.186 -11.055 -7.622 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.198 -9.473 -9.875 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.262 -8.650 -8.604 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.957 -8.194 -8.898 1.00 0.00 H new ATOM 127 N CYS A 8 3.987 -8.469 -6.288 1.00 0.00 N ATOM 128 CA CYS A 8 4.982 -7.476 -6.695 1.00 0.00 C ATOM 129 C CYS A 8 5.118 -7.517 -8.236 1.00 0.00 C ATOM 130 O CYS A 8 5.763 -8.425 -8.793 1.00 0.00 O ATOM 131 CB CYS A 8 6.322 -7.741 -6.025 1.00 0.00 C ATOM 132 SG CYS A 8 7.548 -6.421 -6.219 1.00 0.00 S ATOM 0 H CYS A 8 4.384 -9.342 -5.942 1.00 0.00 H new ATOM 0 HA CYS A 8 4.656 -6.484 -6.382 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.153 -7.906 -4.961 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.737 -8.664 -6.429 1.00 0.00 H new ATOM 137 N PRO A 9 4.825 -6.350 -8.852 1.00 0.00 N ATOM 138 CA PRO A 9 5.157 -6.087 -10.275 1.00 0.00 C ATOM 139 C PRO A 9 6.656 -6.028 -10.554 1.00 0.00 C ATOM 140 O PRO A 9 7.082 -5.993 -11.707 1.00 0.00 O ATOM 141 CB PRO A 9 4.432 -4.804 -10.661 1.00 0.00 C ATOM 142 CG PRO A 9 3.837 -4.197 -9.424 1.00 0.00 C ATOM 143 CD PRO A 9 3.942 -5.259 -8.342 1.00 0.00 C ATOM 0 HA PRO A 9 4.822 -6.920 -10.893 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.125 -4.105 -11.129 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.651 -5.016 -11.391 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.374 -3.293 -9.136 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.798 -3.912 -9.591 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.353 -4.832 -7.427 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.955 -5.651 -8.095 1.00 0.00 H new ATOM 151 N ALA A 10 7.436 -5.908 -9.483 1.00 0.00 N ATOM 152 CA ALA A 10 8.831 -5.492 -9.595 1.00 0.00 C ATOM 153 C ALA A 10 9.750 -6.706 -9.644 1.00 0.00 C ATOM 154 O ALA A 10 10.737 -6.713 -10.383 1.00 0.00 O ATOM 155 CB ALA A 10 9.203 -4.557 -8.451 1.00 0.00 C ATOM 0 H ALA A 10 7.126 -6.093 -8.529 1.00 0.00 H new ATOM 0 HA ALA A 10 8.958 -4.943 -10.528 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.246 -4.257 -8.551 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.567 -3.673 -8.482 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.063 -5.071 -7.500 1.00 0.00 H new ATOM 161 N CYS A 11 9.553 -7.614 -8.689 1.00 0.00 N ATOM 162 CA CYS A 11 10.328 -8.842 -8.638 1.00 0.00 C ATOM 163 C CYS A 11 9.504 -10.051 -9.055 1.00 0.00 C ATOM 164 O CYS A 11 10.009 -11.178 -9.083 1.00 0.00 O ATOM 165 CB CYS A 11 11.024 -9.027 -7.300 1.00 0.00 C ATOM 166 SG CYS A 11 9.954 -9.213 -5.860 1.00 0.00 S ATOM 0 H CYS A 11 8.863 -7.518 -7.944 1.00 0.00 H new ATOM 0 HA CYS A 11 11.125 -8.750 -9.376 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.664 -9.907 -7.366 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.677 -8.170 -7.133 1.00 0.00 H new ATOM 171 N GLU A 12 8.195 -9.849 -9.155 1.00 0.00 N ATOM 172 CA GLU A 12 7.237 -10.936 -9.276 1.00 0.00 C ATOM 173 C GLU A 12 7.339 -11.874 -8.069 1.00 0.00 C ATOM 174 O GLU A 12 7.114 -13.080 -8.200 1.00 0.00 O ATOM 175 CB GLU A 12 7.499 -11.668 -10.583 1.00 0.00 C ATOM 176 CG GLU A 12 7.160 -10.911 -11.840 1.00 0.00 C ATOM 177 CD GLU A 12 5.706 -10.754 -12.190 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.025 -10.395 -11.204 1.00 0.00 O ATOM 179 OE2 GLU A 12 5.276 -10.782 -13.330 1.00 0.00 O ATOM 0 H GLU A 12 7.769 -8.922 -9.154 1.00 0.00 H new ATOM 0 HA GLU A 12 6.220 -10.544 -9.289 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.554 -11.940 -10.619 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.930 -12.597 -10.577 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.595 -9.915 -11.759 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.654 -11.408 -12.675 1.00 0.00 H new ATOM 186 N SER A 13 7.365 -11.270 -6.883 1.00 0.00 N ATOM 187 CA SER A 13 7.030 -11.972 -5.648 1.00 0.00 C ATOM 188 C SER A 13 5.598 -11.649 -5.231 1.00 0.00 C ATOM 189 O SER A 13 5.203 -10.485 -5.184 1.00 0.00 O ATOM 190 CB SER A 13 8.017 -11.651 -4.535 1.00 0.00 C ATOM 191 OG SER A 13 9.316 -12.123 -4.837 1.00 0.00 O ATOM 0 H SER A 13 7.616 -10.290 -6.752 1.00 0.00 H new ATOM 0 HA SER A 13 7.101 -13.043 -5.836 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.049 -10.573 -4.376 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.674 -12.100 -3.603 1.00 0.00 H new ATOM 0 HG SER A 13 9.858 -11.387 -5.190 1.00 0.00 H new ATOM 197 N ALA A 14 4.923 -12.666 -4.700 1.00 0.00 N ATOM 198 CA ALA A 14 3.515 -12.537 -4.341 1.00 0.00 C ATOM 199 C ALA A 14 3.337 -11.918 -2.957 1.00 0.00 C ATOM 200 O ALA A 14 2.211 -11.675 -2.518 1.00 0.00 O ATOM 201 CB ALA A 14 2.840 -13.903 -4.406 1.00 0.00 C ATOM 0 H ALA A 14 5.327 -13.583 -4.510 1.00 0.00 H new ATOM 0 HA ALA A 14 3.044 -11.865 -5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.788 -13.802 -4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.919 -14.300 -5.418 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.329 -14.584 -3.709 1.00 0.00 H new ATOM 207 N GLU A 15 4.448 -11.756 -2.252 1.00 0.00 N ATOM 208 CA GLU A 15 4.416 -11.448 -0.826 1.00 0.00 C ATOM 209 C GLU A 15 4.608 -9.945 -0.612 1.00 0.00 C ATOM 210 O GLU A 15 5.690 -9.414 -0.859 1.00 0.00 O ATOM 211 CB GLU A 15 5.515 -12.254 -0.148 1.00 0.00 C ATOM 212 CG GLU A 15 5.483 -13.740 -0.390 1.00 0.00 C ATOM 213 CD GLU A 15 6.515 -14.583 0.307 1.00 0.00 C ATOM 214 OE1 GLU A 15 7.699 -14.302 0.360 1.00 0.00 O ATOM 215 OE2 GLU A 15 6.049 -15.683 0.673 1.00 0.00 O ATOM 0 H GLU A 15 5.386 -11.833 -2.644 1.00 0.00 H new ATOM 0 HA GLU A 15 3.453 -11.716 -0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.479 -11.871 -0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.458 -12.079 0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.498 -14.106 -0.099 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.581 -13.908 -1.463 1.00 0.00 H new ATOM 222 N LEU A 16 3.660 -9.360 0.115 1.00 0.00 N ATOM 223 CA LEU A 16 3.754 -7.970 0.531 1.00 0.00 C ATOM 224 C LEU A 16 3.362 -7.826 1.999 1.00 0.00 C ATOM 225 O LEU A 16 2.899 -8.779 2.623 1.00 0.00 O ATOM 226 CB LEU A 16 2.893 -7.128 -0.425 1.00 0.00 C ATOM 227 CG LEU A 16 2.980 -7.466 -1.903 1.00 0.00 C ATOM 228 CD1 LEU A 16 1.992 -6.638 -2.713 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.403 -7.200 -2.381 1.00 0.00 C ATOM 0 H LEU A 16 2.813 -9.834 0.429 1.00 0.00 H new ATOM 0 HA LEU A 16 4.779 -7.605 0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.852 -7.221 -0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.170 -6.081 -0.299 1.00 0.00 H new ATOM 0 HG LEU A 16 2.726 -8.516 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.076 -6.901 -3.768 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.978 -6.841 -2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.214 -5.579 -2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.481 -7.438 -3.442 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.648 -6.149 -2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.098 -7.822 -1.817 1.00 0.00 H new ATOM 241 N ILE A 17 3.783 -6.708 2.586 1.00 0.00 N ATOM 242 CA ILE A 17 3.500 -6.423 3.984 1.00 0.00 C ATOM 243 C ILE A 17 3.255 -4.930 4.186 1.00 0.00 C ATOM 244 O ILE A 17 3.592 -4.116 3.328 1.00 0.00 O ATOM 245 CB ILE A 17 4.671 -6.949 4.897 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.018 -6.401 4.359 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.679 -8.488 5.029 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.271 -6.976 5.063 1.00 0.00 C ATOM 0 H ILE A 17 4.323 -5.985 2.110 1.00 0.00 H new ATOM 0 HA ILE A 17 2.590 -6.948 4.276 1.00 0.00 H new ATOM 0 HB ILE A 17 4.514 -6.577 5.909 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.084 -6.618 3.293 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.023 -5.316 4.465 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.507 -8.794 5.669 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.738 -8.820 5.468 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.798 -8.937 4.043 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.168 -6.539 4.624 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.233 -6.737 6.126 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.296 -8.058 4.935 1.00 0.00 H new ATOM 260 N TYR A 18 2.529 -4.612 5.252 1.00 0.00 N ATOM 261 CA TYR A 18 2.009 -3.266 5.457 1.00 0.00 C ATOM 262 C TYR A 18 2.835 -2.532 6.508 1.00 0.00 C ATOM 263 O TYR A 18 3.228 -3.111 7.520 1.00 0.00 O ATOM 264 CB TYR A 18 0.518 -3.304 5.856 1.00 0.00 C ATOM 265 CG TYR A 18 -0.084 -1.948 6.138 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.183 -0.867 5.298 1.00 0.00 C ATOM 267 CD2 TYR A 18 -0.949 -1.744 7.216 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.342 0.396 5.554 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.497 -0.489 7.477 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.168 0.585 6.653 1.00 0.00 C ATOM 271 OH TYR A 18 -1.632 1.848 6.897 1.00 0.00 O ATOM 0 H TYR A 18 2.287 -5.272 5.991 1.00 0.00 H new ATOM 0 HA TYR A 18 2.087 -2.722 4.516 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.048 -3.781 5.056 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.407 -3.929 6.742 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.810 -1.013 4.431 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.198 -2.575 7.860 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.108 1.224 4.901 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.170 -0.351 8.310 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.200 1.839 7.696 1.00 0.00 H new ATOM 281 N ASP A 19 2.931 -1.216 6.338 1.00 0.00 N ATOM 282 CA ASP A 19 3.722 -0.383 7.227 1.00 0.00 C ATOM 283 C ASP A 19 2.907 0.856 7.647 1.00 0.00 C ATOM 284 O ASP A 19 2.882 1.882 6.951 1.00 0.00 O ATOM 285 CB ASP A 19 5.085 -0.046 6.638 1.00 0.00 C ATOM 286 CG ASP A 19 6.188 0.039 7.678 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.524 -1.038 8.217 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.744 1.119 7.926 1.00 0.00 O ATOM 0 H ASP A 19 2.466 -0.705 5.587 1.00 0.00 H new ATOM 0 HA ASP A 19 3.944 -0.947 8.133 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.350 -0.802 5.899 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.019 0.906 6.111 1.00 0.00 H new ATOM 293 N PRO A 20 2.169 0.706 8.764 1.00 0.00 N ATOM 294 CA PRO A 20 1.217 1.741 9.238 1.00 0.00 C ATOM 295 C PRO A 20 1.879 3.079 9.560 1.00 0.00 C ATOM 296 O PRO A 20 1.197 4.064 9.842 1.00 0.00 O ATOM 297 CB PRO A 20 0.482 1.142 10.430 1.00 0.00 C ATOM 298 CG PRO A 20 1.179 -0.126 10.829 1.00 0.00 C ATOM 299 CD PRO A 20 2.083 -0.486 9.658 1.00 0.00 C ATOM 0 HA PRO A 20 0.517 1.994 8.442 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.471 1.846 11.262 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.557 0.938 10.171 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.758 0.016 11.741 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.461 -0.921 11.028 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.074 -0.769 10.013 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.682 -1.342 9.115 1.00 0.00 H new ATOM 307 N GLU A 21 3.189 3.012 9.784 1.00 0.00 N ATOM 308 CA GLU A 21 3.964 4.194 10.138 1.00 0.00 C ATOM 309 C GLU A 21 4.035 5.152 8.947 1.00 0.00 C ATOM 310 O GLU A 21 3.766 6.344 9.088 1.00 0.00 O ATOM 311 CB GLU A 21 5.352 3.734 10.568 1.00 0.00 C ATOM 312 CG GLU A 21 5.425 3.028 11.895 1.00 0.00 C ATOM 313 CD GLU A 21 6.368 1.863 12.013 1.00 0.00 C ATOM 314 OE1 GLU A 21 7.496 2.124 11.544 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.027 0.746 12.365 1.00 0.00 O ATOM 0 H GLU A 21 3.734 2.152 9.726 1.00 0.00 H new ATOM 0 HA GLU A 21 3.492 4.734 10.959 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.747 3.068 9.801 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.008 4.604 10.604 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.702 3.762 12.651 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.424 2.676 12.144 1.00 0.00 H new ATOM 322 N ARG A 22 4.111 4.558 7.759 1.00 0.00 N ATOM 323 CA ARG A 22 4.121 5.321 6.520 1.00 0.00 C ATOM 324 C ARG A 22 2.726 5.345 5.898 1.00 0.00 C ATOM 325 O ARG A 22 2.470 6.100 4.963 1.00 0.00 O ATOM 326 CB ARG A 22 5.126 4.752 5.508 1.00 0.00 C ATOM 327 CG ARG A 22 6.586 4.917 5.905 1.00 0.00 C ATOM 328 CD ARG A 22 7.298 5.865 5.001 1.00 0.00 C ATOM 329 NE ARG A 22 7.743 7.062 5.702 1.00 0.00 N ATOM 330 CZ ARG A 22 8.164 8.162 5.076 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.021 8.313 3.762 1.00 0.00 N ATOM 332 NH2 ARG A 22 8.691 9.157 5.791 1.00 0.00 N ATOM 0 H ARG A 22 4.167 3.548 7.631 1.00 0.00 H new ATOM 0 HA ARG A 22 4.428 6.337 6.768 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.919 3.691 5.367 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.967 5.238 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.646 5.278 6.932 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.082 3.947 5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.159 5.365 4.557 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.637 6.150 4.182 1.00 0.00 H new ATOM 0 HE ARG A 22 7.732 7.059 6.722 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.581 7.578 3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.352 9.164 3.307 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.768 9.071 6.804 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.017 10.003 5.324 1.00 0.00 H new ATOM 346 N GLY A 23 1.897 4.395 6.320 1.00 0.00 N ATOM 347 CA GLY A 23 0.659 4.086 5.615 1.00 0.00 C ATOM 348 C GLY A 23 0.970 3.478 4.249 1.00 0.00 C ATOM 349 O GLY A 23 0.591 4.030 3.216 1.00 0.00 O ATOM 0 H GLY A 23 2.062 3.825 7.149 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.060 3.391 6.203 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.066 4.992 5.492 1.00 0.00 H new ATOM 353 N GLU A 24 1.811 2.449 4.260 1.00 0.00 N ATOM 354 CA GLU A 24 2.478 1.987 3.045 1.00 0.00 C ATOM 355 C GLU A 24 2.588 0.463 3.058 1.00 0.00 C ATOM 356 O GLU A 24 3.273 -0.108 3.906 1.00 0.00 O ATOM 357 CB GLU A 24 3.848 2.650 2.989 1.00 0.00 C ATOM 358 CG GLU A 24 4.669 2.359 1.761 1.00 0.00 C ATOM 359 CD GLU A 24 5.249 3.530 1.016 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.582 4.314 0.363 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.442 3.737 1.332 1.00 0.00 O ATOM 0 H GLU A 24 2.048 1.917 5.098 1.00 0.00 H new ATOM 0 HA GLU A 24 1.908 2.259 2.156 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.712 3.729 3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.417 2.339 3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.492 1.707 2.054 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.046 1.795 1.067 1.00 0.00 H new ATOM 368 N ILE A 25 2.069 -0.152 2.001 1.00 0.00 N ATOM 369 CA ILE A 25 2.301 -1.565 1.739 1.00 0.00 C ATOM 370 C ILE A 25 3.528 -1.740 0.844 1.00 0.00 C ATOM 371 O ILE A 25 3.762 -0.935 -0.057 1.00 0.00 O ATOM 372 CB ILE A 25 1.022 -2.227 1.103 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.242 -1.721 1.847 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.100 -3.769 1.075 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.796 -0.374 1.319 1.00 0.00 C ATOM 0 H ILE A 25 1.481 0.311 1.308 1.00 0.00 H new ATOM 0 HA ILE A 25 2.498 -2.073 2.683 1.00 0.00 H new ATOM 0 HB ILE A 25 0.964 -1.923 0.058 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.023 -2.477 1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.007 -1.614 2.906 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.192 -4.171 0.626 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.964 -4.079 0.486 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.200 -4.147 2.093 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.679 -0.093 1.894 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.034 0.399 1.423 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.065 -0.478 0.268 1.00 0.00 H new ATOM 387 N VAL A 26 4.382 -2.681 1.227 1.00 0.00 N ATOM 388 CA VAL A 26 5.687 -2.835 0.601 1.00 0.00 C ATOM 389 C VAL A 26 5.876 -4.279 0.128 1.00 0.00 C ATOM 390 O VAL A 26 5.200 -5.186 0.614 1.00 0.00 O ATOM 391 CB VAL A 26 6.809 -2.357 1.543 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.141 -2.175 0.820 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.422 -1.089 2.288 1.00 0.00 C ATOM 0 H VAL A 26 4.192 -3.351 1.972 1.00 0.00 H new ATOM 0 HA VAL A 26 5.741 -2.199 -0.283 1.00 0.00 H new ATOM 0 HB VAL A 26 6.945 -3.151 2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.897 -1.837 1.529 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.451 -3.125 0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.028 -1.433 0.030 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.241 -0.786 2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.217 -0.294 1.571 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.531 -1.276 2.887 1.00 0.00 H new ATOM 403 N CYS A 27 7.001 -4.495 -0.546 1.00 0.00 N ATOM 404 CA CYS A 27 7.468 -5.837 -0.871 1.00 0.00 C ATOM 405 C CYS A 27 8.260 -6.412 0.301 1.00 0.00 C ATOM 406 O CYS A 27 9.163 -5.761 0.826 1.00 0.00 O ATOM 407 CB CYS A 27 8.285 -5.825 -2.159 1.00 0.00 C ATOM 408 SG CYS A 27 8.655 -7.452 -2.854 1.00 0.00 S ATOM 0 H CYS A 27 7.611 -3.749 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 27 6.608 -6.484 -1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.746 -5.243 -2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.225 -5.307 -1.969 1.00 0.00 H new ATOM 413 N ALA A 28 8.055 -7.702 0.544 1.00 0.00 N ATOM 414 CA ALA A 28 8.901 -8.463 1.453 1.00 0.00 C ATOM 415 C ALA A 28 9.983 -9.206 0.673 1.00 0.00 C ATOM 416 O ALA A 28 10.545 -10.188 1.152 1.00 0.00 O ATOM 417 CB ALA A 28 8.058 -9.430 2.277 1.00 0.00 C ATOM 0 H ALA A 28 7.303 -8.245 0.119 1.00 0.00 H new ATOM 0 HA ALA A 28 9.392 -7.773 2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.704 -9.992 2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.326 -8.870 2.858 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.541 -10.121 1.611 1.00 0.00 H new ATOM 423 N LYS A 29 10.339 -8.645 -0.478 1.00 0.00 N ATOM 424 CA LYS A 29 11.467 -9.134 -1.256 1.00 0.00 C ATOM 425 C LYS A 29 12.422 -7.994 -1.586 1.00 0.00 C ATOM 426 O LYS A 29 13.455 -7.827 -0.937 1.00 0.00 O ATOM 427 CB LYS A 29 11.018 -9.806 -2.555 1.00 0.00 C ATOM 428 CG LYS A 29 11.723 -11.133 -2.843 1.00 0.00 C ATOM 429 CD LYS A 29 12.590 -11.089 -4.087 1.00 0.00 C ATOM 430 CE LYS A 29 12.658 -12.352 -4.840 1.00 0.00 C ATOM 431 NZ LYS A 29 12.357 -12.145 -6.278 1.00 0.00 N ATOM 0 H LYS A 29 9.858 -7.847 -0.893 1.00 0.00 H new ATOM 0 HA LYS A 29 11.977 -9.878 -0.644 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.943 -9.979 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.196 -9.123 -3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 29 12.341 -11.403 -1.986 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.975 -11.918 -2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.212 -10.309 -4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.601 -10.800 -3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.652 -12.787 -4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.951 -13.067 -4.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.480 -13.041 -6.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.376 -11.817 -6.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.004 -11.431 -6.669 1.00 0.00 H new ATOM 445 N CYS A 30 11.964 -7.093 -2.460 1.00 0.00 N ATOM 446 CA CYS A 30 12.862 -6.104 -3.046 1.00 0.00 C ATOM 447 C CYS A 30 12.892 -4.819 -2.231 1.00 0.00 C ATOM 448 O CYS A 30 13.619 -3.879 -2.569 1.00 0.00 O ATOM 449 CB CYS A 30 12.546 -5.857 -4.514 1.00 0.00 C ATOM 450 SG CYS A 30 10.883 -5.247 -4.863 1.00 0.00 S ATOM 0 H CYS A 30 10.994 -7.030 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 30 13.870 -6.516 -3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.266 -5.139 -4.906 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.694 -6.788 -5.061 1.00 0.00 H new ATOM 455 N GLY A 31 11.886 -4.676 -1.362 1.00 0.00 N ATOM 456 CA GLY A 31 11.781 -3.498 -0.514 1.00 0.00 C ATOM 457 C GLY A 31 10.767 -2.499 -1.067 1.00 0.00 C ATOM 458 O GLY A 31 10.647 -1.385 -0.545 1.00 0.00 O ATOM 0 H GLY A 31 11.140 -5.360 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.487 -3.798 0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.757 -3.020 -0.432 1.00 0.00 H new ATOM 462 N TYR A 32 10.342 -2.768 -2.302 1.00 0.00 N ATOM 463 CA TYR A 32 9.545 -1.820 -3.067 1.00 0.00 C ATOM 464 C TYR A 32 8.165 -1.655 -2.427 1.00 0.00 C ATOM 465 O TYR A 32 7.422 -2.631 -2.307 1.00 0.00 O ATOM 466 CB TYR A 32 9.419 -2.252 -4.541 1.00 0.00 C ATOM 467 CG TYR A 32 8.541 -1.355 -5.385 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.838 0.000 -5.518 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.467 -1.868 -6.116 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.085 0.830 -6.342 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.692 -1.047 -6.935 1.00 0.00 C ATOM 472 CZ TYR A 32 7.023 0.300 -7.061 1.00 0.00 C ATOM 473 OH TYR A 32 6.333 1.136 -7.894 1.00 0.00 O ATOM 0 H TYR A 32 10.540 -3.640 -2.792 1.00 0.00 H new ATOM 0 HA TYR A 32 10.055 -0.857 -3.052 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.415 -2.285 -4.983 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.021 -3.266 -4.576 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.671 0.415 -4.969 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.232 -2.920 -6.046 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.325 1.880 -6.422 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.843 -1.452 -7.466 1.00 0.00 H new ATOM 0 HH TYR A 32 5.616 0.637 -8.338 1.00 0.00 H new ATOM 483 N VAL A 33 7.731 -0.399 -2.347 1.00 0.00 N ATOM 484 CA VAL A 33 6.362 -0.077 -1.984 1.00 0.00 C ATOM 485 C VAL A 33 5.388 -0.681 -3.001 1.00 0.00 C ATOM 486 O VAL A 33 5.732 -0.836 -4.173 1.00 0.00 O ATOM 487 CB VAL A 33 6.177 1.443 -1.804 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.735 1.822 -1.484 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.127 2.005 -0.758 1.00 0.00 C ATOM 0 H VAL A 33 8.317 0.415 -2.531 1.00 0.00 H new ATOM 0 HA VAL A 33 6.135 -0.526 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 33 6.424 1.895 -2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.660 2.903 -1.367 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.085 1.499 -2.297 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.428 1.335 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.966 3.079 -0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.940 1.521 0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.156 1.819 -1.064 1.00 0.00 H new ATOM 499 N ILE A 34 4.115 -0.660 -2.617 1.00 0.00 N ATOM 500 CA ILE A 34 3.029 -1.027 -3.516 1.00 0.00 C ATOM 501 C ILE A 34 2.094 0.165 -3.712 1.00 0.00 C ATOM 502 O ILE A 34 2.232 0.922 -4.671 1.00 0.00 O ATOM 503 CB ILE A 34 2.275 -2.287 -2.943 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.253 -3.494 -2.939 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.958 -2.602 -3.678 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.450 -4.164 -4.319 1.00 0.00 C ATOM 0 H ILE A 34 3.810 -0.390 -1.682 1.00 0.00 H new ATOM 0 HA ILE A 34 3.425 -1.295 -4.495 1.00 0.00 H new ATOM 0 HB ILE A 34 1.966 -2.065 -1.921 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.222 -3.159 -2.570 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.885 -4.241 -2.236 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.493 -3.481 -3.231 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.282 -1.751 -3.594 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.166 -2.797 -4.730 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.148 -4.996 -4.223 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.492 -4.534 -4.684 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.850 -3.435 -5.024 1.00 0.00 H new ATOM 518 N GLU A 35 1.343 0.465 -2.654 1.00 0.00 N ATOM 519 CA GLU A 35 0.374 1.554 -2.692 1.00 0.00 C ATOM 520 C GLU A 35 0.726 2.605 -1.639 1.00 0.00 C ATOM 521 O GLU A 35 1.132 2.266 -0.528 1.00 0.00 O ATOM 522 CB GLU A 35 -1.008 0.961 -2.453 1.00 0.00 C ATOM 523 CG GLU A 35 -2.110 1.487 -3.334 1.00 0.00 C ATOM 524 CD GLU A 35 -2.874 0.493 -4.164 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.363 -0.470 -4.711 1.00 0.00 O ATOM 526 OE2 GLU A 35 -4.109 0.660 -4.071 1.00 0.00 O ATOM 0 H GLU A 35 1.388 -0.030 -1.763 1.00 0.00 H new ATOM 0 HA GLU A 35 0.388 2.053 -3.661 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.947 -0.119 -2.586 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.284 1.139 -1.414 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.823 2.014 -2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.677 2.225 -4.009 1.00 0.00 H new ATOM 533 N GLU A 36 0.376 3.849 -1.943 1.00 0.00 N ATOM 534 CA GLU A 36 0.383 4.916 -0.945 1.00 0.00 C ATOM 535 C GLU A 36 -1.008 5.539 -0.838 1.00 0.00 C ATOM 536 O GLU A 36 -1.145 6.749 -0.648 1.00 0.00 O ATOM 537 CB GLU A 36 1.434 5.935 -1.362 1.00 0.00 C ATOM 538 CG GLU A 36 2.315 6.458 -0.259 1.00 0.00 C ATOM 539 CD GLU A 36 3.395 7.435 -0.632 1.00 0.00 C ATOM 540 OE1 GLU A 36 4.244 6.924 -1.394 1.00 0.00 O ATOM 541 OE2 GLU A 36 3.520 8.535 -0.125 1.00 0.00 O ATOM 0 H GLU A 36 0.083 4.146 -2.874 1.00 0.00 H new ATOM 0 HA GLU A 36 0.633 4.530 0.043 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.068 5.483 -2.124 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.928 6.780 -1.829 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.675 6.933 0.485 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.788 5.604 0.226 1.00 0.00 H new ATOM 548 N ASN A 37 -1.999 4.668 -0.653 1.00 0.00 N ATOM 549 CA ASN A 37 -3.391 5.097 -0.632 1.00 0.00 C ATOM 550 C ASN A 37 -4.184 4.281 0.387 1.00 0.00 C ATOM 551 O ASN A 37 -5.044 3.482 0.018 1.00 0.00 O ATOM 552 CB ASN A 37 -3.999 5.108 -2.032 1.00 0.00 C ATOM 553 CG ASN A 37 -3.984 6.478 -2.682 1.00 0.00 C ATOM 554 OD1 ASN A 37 -3.522 6.633 -3.823 1.00 0.00 O ATOM 555 ND2 ASN A 37 -4.487 7.480 -1.962 1.00 0.00 N ATOM 0 H ASN A 37 -1.862 3.667 -0.516 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.439 6.134 -0.298 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.452 4.408 -2.664 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.027 4.751 -1.977 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.504 8.425 -2.345 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.855 7.302 -1.028 1.00 0.00 H new ATOM 562 N ILE A 38 -4.005 4.627 1.657 1.00 0.00 N ATOM 563 CA ILE A 38 -4.879 4.146 2.719 1.00 0.00 C ATOM 564 C ILE A 38 -5.417 5.318 3.534 1.00 0.00 C ATOM 565 O ILE A 38 -4.701 6.286 3.789 1.00 0.00 O ATOM 566 CB ILE A 38 -4.115 3.106 3.624 1.00 0.00 C ATOM 567 CG1 ILE A 38 -5.118 2.470 4.622 1.00 0.00 C ATOM 568 CG2 ILE A 38 -2.894 3.721 4.339 1.00 0.00 C ATOM 569 CD1 ILE A 38 -4.819 0.993 4.975 1.00 0.00 C ATOM 0 H ILE A 38 -3.257 5.243 1.977 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.733 3.634 2.276 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.706 2.325 2.983 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -5.120 3.057 5.540 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -6.121 2.534 4.201 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.407 2.959 4.948 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.190 4.098 3.597 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.221 4.541 4.978 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.568 0.628 5.678 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.847 0.389 4.068 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.830 0.920 5.428 1.00 0.00 H new ATOM 581 N ILE A 39 -6.731 5.323 3.721 1.00 0.00 N ATOM 582 CA ILE A 39 -7.407 6.344 4.499 1.00 0.00 C ATOM 583 C ILE A 39 -7.545 7.641 3.721 1.00 0.00 C ATOM 584 O ILE A 39 -8.651 8.154 3.536 1.00 0.00 O ATOM 585 CB ILE A 39 -6.788 6.502 5.925 1.00 0.00 C ATOM 586 CG1 ILE A 39 -7.937 6.723 6.957 1.00 0.00 C ATOM 587 CG2 ILE A 39 -5.694 7.577 6.060 1.00 0.00 C ATOM 588 CD1 ILE A 39 -8.695 5.431 7.342 1.00 0.00 C ATOM 0 H ILE A 39 -7.356 4.616 3.335 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.429 6.011 4.679 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.257 5.573 6.131 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.520 7.170 7.860 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.648 7.440 6.546 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.334 7.603 7.088 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.866 7.340 5.392 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.106 8.551 5.796 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.477 5.669 8.063 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -9.144 4.993 6.450 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -7.999 4.719 7.785 1.00 0.00 H new ATOM 600 N ASP A 40 -6.420 8.150 3.233 1.00 0.00 N ATOM 601 CA ASP A 40 -6.371 9.475 2.630 1.00 0.00 C ATOM 602 C ASP A 40 -7.289 9.540 1.413 1.00 0.00 C ATOM 603 O ASP A 40 -6.901 9.154 0.311 1.00 0.00 O ATOM 604 CB ASP A 40 -4.936 9.917 2.355 1.00 0.00 C ATOM 605 CG ASP A 40 -4.542 11.176 3.105 1.00 0.00 C ATOM 606 OD1 ASP A 40 -4.736 11.275 4.325 1.00 0.00 O ATOM 607 OD2 ASP A 40 -4.055 12.100 2.417 1.00 0.00 O ATOM 0 H ASP A 40 -5.525 7.661 3.244 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.756 10.205 3.342 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.256 9.111 2.630 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.814 10.086 1.285 1.00 0.00 H new ATOM 612 N MET A 41 -8.439 10.176 1.601 1.00 0.00 N ATOM 613 CA MET A 41 -9.320 10.523 0.495 1.00 0.00 C ATOM 614 C MET A 41 -9.921 11.910 0.709 1.00 0.00 C ATOM 615 O MET A 41 -10.558 12.169 1.728 1.00 0.00 O ATOM 616 CB MET A 41 -10.399 9.461 0.296 1.00 0.00 C ATOM 617 CG MET A 41 -9.815 8.208 -0.302 1.00 0.00 C ATOM 618 SD MET A 41 -11.124 6.931 -0.282 1.00 0.00 S ATOM 619 CE MET A 41 -12.287 7.660 -1.445 1.00 0.00 C ATOM 0 H MET A 41 -8.784 10.463 2.517 1.00 0.00 H new ATOM 0 HA MET A 41 -8.730 10.553 -0.421 1.00 0.00 H new ATOM 0 HB2 MET A 41 -10.867 9.228 1.253 1.00 0.00 H new ATOM 0 HB3 MET A 41 -11.182 9.849 -0.356 1.00 0.00 H new ATOM 0 HG2 MET A 41 -9.474 8.392 -1.321 1.00 0.00 H new ATOM 0 HG3 MET A 41 -8.948 7.878 0.270 1.00 0.00 H new ATOM 0 HE1 MET A 41 -12.943 6.884 -1.838 1.00 0.00 H new ATOM 0 HE2 MET A 41 -12.884 8.417 -0.936 1.00 0.00 H new ATOM 0 HE3 MET A 41 -11.739 8.122 -2.266 1.00 0.00 H new ATOM 629 N GLY A 42 -9.525 12.838 -0.157 1.00 0.00 N ATOM 630 CA GLY A 42 -9.948 14.222 -0.053 1.00 0.00 C ATOM 631 C GLY A 42 -8.746 15.157 -0.295 1.00 0.00 C ATOM 632 O GLY A 42 -8.559 15.701 -1.394 1.00 0.00 O ATOM 0 H GLY A 42 -8.905 12.649 -0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.732 14.427 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.372 14.409 0.933 1.00 0.00 H new ATOM 636 N PRO A 43 -7.998 15.423 0.795 1.00 0.00 N ATOM 637 CA PRO A 43 -6.902 16.423 0.788 1.00 0.00 C ATOM 638 C PRO A 43 -5.877 16.198 -0.322 1.00 0.00 C ATOM 639 O PRO A 43 -5.550 15.060 -0.654 1.00 0.00 O ATOM 640 CB PRO A 43 -6.283 16.397 2.179 1.00 0.00 C ATOM 641 CG PRO A 43 -7.187 15.611 3.085 1.00 0.00 C ATOM 642 CD PRO A 43 -8.133 14.852 2.166 1.00 0.00 C ATOM 0 HA PRO A 43 -7.302 17.412 0.562 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.292 15.943 2.145 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.156 17.412 2.557 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.615 14.926 3.710 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.738 16.270 3.756 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.890 13.789 2.162 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.161 14.943 2.517 1.00 0.00 H new ATOM 650 N GLU A 44 -5.581 17.279 -1.040 1.00 0.00 N ATOM 651 CA GLU A 44 -4.590 17.236 -2.108 1.00 0.00 C ATOM 652 C GLU A 44 -3.190 17.457 -1.534 1.00 0.00 C ATOM 653 O GLU A 44 -2.994 17.385 -0.322 1.00 0.00 O ATOM 654 CB GLU A 44 -4.953 18.306 -3.129 1.00 0.00 C ATOM 655 CG GLU A 44 -5.869 17.868 -4.241 1.00 0.00 C ATOM 656 CD GLU A 44 -7.348 18.038 -4.035 1.00 0.00 C ATOM 657 OE1 GLU A 44 -7.902 19.120 -3.941 1.00 0.00 O ATOM 658 OE2 GLU A 44 -7.963 16.954 -4.144 1.00 0.00 O ATOM 0 H GLU A 44 -6.013 18.192 -0.901 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.587 16.261 -2.595 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.422 19.138 -2.604 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.032 18.687 -3.571 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.590 18.416 -5.141 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.677 16.813 -4.438 1.00 0.00 H new ATOM 665 N TRP A 45 -2.210 17.439 -2.433 1.00 0.00 N ATOM 666 CA TRP A 45 -0.812 17.546 -2.047 1.00 0.00 C ATOM 667 C TRP A 45 -0.389 19.012 -1.980 1.00 0.00 C ATOM 668 O TRP A 45 -0.455 19.636 -0.922 1.00 0.00 O ATOM 669 CB TRP A 45 0.087 16.724 -2.972 1.00 0.00 C ATOM 670 CG TRP A 45 -0.066 15.249 -2.848 1.00 0.00 C ATOM 671 CD1 TRP A 45 -0.465 14.368 -3.817 1.00 0.00 C ATOM 672 CD2 TRP A 45 0.177 14.462 -1.672 1.00 0.00 C ATOM 673 NE1 TRP A 45 -0.469 13.085 -3.322 1.00 0.00 N ATOM 674 CE2 TRP A 45 -0.085 13.115 -2.011 1.00 0.00 C ATOM 675 CE3 TRP A 45 0.601 14.773 -0.385 1.00 0.00 C ATOM 676 CZ2 TRP A 45 0.051 12.082 -1.095 1.00 0.00 C ATOM 677 CZ3 TRP A 45 0.741 13.745 0.525 1.00 0.00 C ATOM 678 CH2 TRP A 45 0.473 12.423 0.180 1.00 0.00 C ATOM 0 H TRP A 45 -2.363 17.351 -3.438 1.00 0.00 H new ATOM 0 HA TRP A 45 -0.695 17.124 -1.049 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.119 17.010 -4.003 1.00 0.00 H new ATOM 0 HB3 TRP A 45 1.126 16.985 -2.770 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -0.738 14.641 -4.826 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -0.718 12.247 -3.848 1.00 0.00 H new ATOM 0 HE3 TRP A 45 0.815 15.794 -0.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -0.162 11.058 -1.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 1.066 13.972 1.530 1.00 0.00 H new ATOM 0 HH2 TRP A 45 0.597 11.647 0.921 1.00 0.00 H new ATOM 689 N ARG A 46 -0.199 19.596 -3.159 1.00 0.00 N ATOM 690 CA ARG A 46 0.124 21.010 -3.275 1.00 0.00 C ATOM 691 C ARG A 46 -0.950 21.737 -4.080 1.00 0.00 C ATOM 692 O ARG A 46 -1.581 21.154 -4.958 1.00 0.00 O ATOM 693 CB ARG A 46 1.496 21.229 -3.928 1.00 0.00 C ATOM 694 CG ARG A 46 2.523 20.148 -3.623 1.00 0.00 C ATOM 695 CD ARG A 46 3.599 20.650 -2.721 1.00 0.00 C ATOM 696 NE ARG A 46 4.695 19.700 -2.591 1.00 0.00 N ATOM 697 CZ ARG A 46 5.857 19.832 -3.234 1.00 0.00 C ATOM 698 NH1 ARG A 46 6.023 20.739 -4.191 1.00 0.00 N ATOM 699 NH2 ARG A 46 6.858 18.999 -2.947 1.00 0.00 N ATOM 0 H ARG A 46 -0.264 19.106 -4.051 1.00 0.00 H new ATOM 0 HA ARG A 46 0.161 21.418 -2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.364 21.292 -5.008 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.891 22.190 -3.599 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.027 19.295 -3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 46 2.965 19.792 -4.554 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.983 21.594 -3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.179 20.855 -1.736 1.00 0.00 H new ATOM 0 HE ARG A 46 4.568 18.894 -1.979 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.252 21.355 -4.449 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.921 20.819 -4.667 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.730 18.272 -2.243 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.751 19.089 -3.431 1.00 0.00 H new ATOM 713 N ALA A 47 -1.034 23.045 -3.863 1.00 0.00 N ATOM 714 CA ALA A 47 -1.853 23.914 -4.697 1.00 0.00 C ATOM 715 C ALA A 47 -0.999 24.567 -5.780 1.00 0.00 C ATOM 716 O ALA A 47 -1.310 25.658 -6.253 1.00 0.00 O ATOM 717 CB ALA A 47 -2.550 24.966 -3.841 1.00 0.00 C ATOM 0 H ALA A 47 -0.541 23.528 -3.112 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.620 23.313 -5.186 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.158 25.608 -4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.188 24.474 -3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.803 25.569 -3.326 1.00 0.00 H new ATOM 723 N PHE A 48 0.152 23.956 -6.041 1.00 0.00 N ATOM 724 CA PHE A 48 1.175 24.565 -6.881 1.00 0.00 C ATOM 725 C PHE A 48 1.001 24.125 -8.332 1.00 0.00 C ATOM 726 O PHE A 48 0.705 24.940 -9.205 1.00 0.00 O ATOM 727 CB PHE A 48 2.622 24.240 -6.428 1.00 0.00 C ATOM 728 CG PHE A 48 3.003 24.964 -5.169 1.00 0.00 C ATOM 729 CD1 PHE A 48 2.214 24.740 -4.038 1.00 0.00 C ATOM 730 CD2 PHE A 48 4.110 25.807 -5.075 1.00 0.00 C ATOM 731 CE1 PHE A 48 2.479 25.391 -2.844 1.00 0.00 C ATOM 732 CE2 PHE A 48 4.396 26.474 -3.880 1.00 0.00 C ATOM 733 CZ PHE A 48 3.551 26.284 -2.773 1.00 0.00 C ATOM 0 H PHE A 48 0.400 23.035 -5.680 1.00 0.00 H new ATOM 0 HA PHE A 48 1.037 25.642 -6.784 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.718 23.166 -6.270 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.318 24.508 -7.223 1.00 0.00 H new ATOM 0 HD1 PHE A 48 1.386 24.049 -4.095 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.752 25.946 -5.933 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.862 25.210 -1.976 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.254 27.126 -3.809 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.732 26.833 -1.860 1.00 0.00 H new ATOM 743 N ASP A 49 1.336 22.866 -8.589 1.00 0.00 N ATOM 744 CA ASP A 49 1.434 22.355 -9.949 1.00 0.00 C ATOM 745 C ASP A 49 0.419 21.239 -10.172 1.00 0.00 C ATOM 746 O ASP A 49 0.408 20.244 -9.449 1.00 0.00 O ATOM 747 CB ASP A 49 2.869 21.977 -10.307 1.00 0.00 C ATOM 748 CG ASP A 49 3.899 22.950 -9.764 1.00 0.00 C ATOM 749 OD1 ASP A 49 3.905 24.136 -10.127 1.00 0.00 O ATOM 750 OD2 ASP A 49 4.721 22.486 -8.944 1.00 0.00 O ATOM 0 H ASP A 49 1.545 22.177 -7.867 1.00 0.00 H new ATOM 0 HA ASP A 49 1.172 23.149 -10.648 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.082 20.980 -9.921 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.964 21.926 -11.392 1.00 0.00 H new ATOM 755 N ALA A 50 -0.267 21.318 -11.310 1.00 0.00 N ATOM 756 CA ALA A 50 -1.303 20.352 -11.645 1.00 0.00 C ATOM 757 C ALA A 50 -1.285 20.056 -13.144 1.00 0.00 C ATOM 758 O ALA A 50 -0.212 20.104 -13.763 1.00 0.00 O ATOM 759 CB ALA A 50 -2.670 20.866 -11.206 1.00 0.00 C ATOM 760 OXT ALA A 50 -2.288 19.560 -13.679 1.00 0.00 O ATOM 0 H ALA A 50 -0.122 22.042 -12.014 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.104 19.422 -11.112 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.434 20.133 -11.463 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.669 21.026 -10.128 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.885 21.807 -11.713 1.00 0.00 H new TER 766 ALA A 50 HETATM 767 ZN ZN A 51 9.459 -7.091 -5.032 1.00 0.00 ZN