USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=7 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 Single : A 1 MET CE :methyl 137:sc= -0.476 (180deg=-1.82!) USER MOD Single : A 1 MET N :NH3+ 164:sc=-0.00888 (180deg=-0.135) USER MOD Single : A 3 ASN : amide:sc= -0.671 K(o=-0.67,f=-1.3) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.449 X(o=-0.45,f=-0.94) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= -1.04 (180deg=-1.57) USER MOD Single : A 13 SER OG : rot 99:sc= 0.937 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0838 USER MOD Single : A 29 LYS NZ :NH3+ -153:sc= 0.281 (180deg=0.0687) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0.0215 K(o=0.022,f=-6.6!) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.315 -6.976 6.053 1.00 0.00 N ATOM 2 CA MET A 1 1.120 -8.390 6.412 1.00 0.00 C ATOM 3 C MET A 1 0.063 -9.011 5.509 1.00 0.00 C ATOM 4 O MET A 1 -0.648 -8.294 4.794 1.00 0.00 O ATOM 5 CB MET A 1 0.768 -8.521 7.890 1.00 0.00 C ATOM 6 CG MET A 1 1.705 -9.453 8.603 1.00 0.00 C ATOM 7 SD MET A 1 3.247 -8.552 8.988 1.00 0.00 S ATOM 8 CE MET A 1 2.607 -7.304 10.116 1.00 0.00 C ATOM 0 H1 MET A 1 1.819 -6.489 6.821 1.00 0.00 H new ATOM 0 H2 MET A 1 1.874 -6.914 5.178 1.00 0.00 H new ATOM 0 H3 MET A 1 0.390 -6.525 5.905 1.00 0.00 H new ATOM 0 HA MET A 1 2.050 -8.938 6.257 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.803 -7.539 8.361 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.254 -8.886 7.990 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.245 -9.823 9.519 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.920 -10.322 7.981 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.285 -7.197 10.963 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.524 -6.350 9.595 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.623 -7.608 10.475 1.00 0.00 H new ATOM 20 N VAL A 2 0.209 -10.314 5.277 1.00 0.00 N ATOM 21 CA VAL A 2 -0.759 -11.070 4.499 1.00 0.00 C ATOM 22 C VAL A 2 -0.902 -10.500 3.093 1.00 0.00 C ATOM 23 O VAL A 2 -0.098 -9.675 2.661 1.00 0.00 O ATOM 24 CB VAL A 2 -2.092 -11.208 5.258 1.00 0.00 C ATOM 25 CG1 VAL A 2 -1.905 -11.737 6.678 1.00 0.00 C ATOM 26 CG2 VAL A 2 -2.881 -9.910 5.265 1.00 0.00 C ATOM 0 H VAL A 2 0.994 -10.867 5.621 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.388 -12.086 4.366 1.00 0.00 H new ATOM 0 HB VAL A 2 -2.673 -11.949 4.710 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.876 -11.815 7.168 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.437 -12.721 6.641 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.269 -11.053 7.240 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.813 -10.054 5.811 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.294 -9.130 5.749 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.103 -9.614 4.240 1.00 0.00 H new ATOM 36 N ASN A 3 -1.814 -11.095 2.330 1.00 0.00 N ATOM 37 CA ASN A 3 -2.113 -10.621 0.986 1.00 0.00 C ATOM 38 C ASN A 3 -3.477 -11.136 0.532 1.00 0.00 C ATOM 39 O ASN A 3 -3.629 -12.313 0.208 1.00 0.00 O ATOM 40 CB ASN A 3 -0.977 -10.925 0.014 1.00 0.00 C ATOM 41 CG ASN A 3 -0.890 -12.390 -0.371 1.00 0.00 C ATOM 42 OD1 ASN A 3 -1.577 -12.843 -1.298 1.00 0.00 O ATOM 43 ND2 ASN A 3 -0.041 -13.136 0.334 1.00 0.00 N ATOM 0 H ASN A 3 -2.358 -11.907 2.621 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.185 -9.533 1.000 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.110 -10.327 -0.888 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.032 -10.618 0.463 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.066 -14.128 0.120 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.502 -12.716 1.088 1.00 0.00 H new ATOM 50 N LYS A 4 -4.390 -10.195 0.310 1.00 0.00 N ATOM 51 CA LYS A 4 -5.670 -10.489 -0.314 1.00 0.00 C ATOM 52 C LYS A 4 -5.823 -9.704 -1.614 1.00 0.00 C ATOM 53 O LYS A 4 -6.736 -9.960 -2.398 1.00 0.00 O ATOM 54 CB LYS A 4 -6.845 -10.156 0.608 1.00 0.00 C ATOM 55 CG LYS A 4 -8.015 -11.134 0.497 1.00 0.00 C ATOM 56 CD LYS A 4 -8.497 -11.642 1.843 1.00 0.00 C ATOM 57 CE LYS A 4 -9.104 -10.618 2.710 1.00 0.00 C ATOM 58 NZ LYS A 4 -10.004 -11.228 3.722 1.00 0.00 N ATOM 0 H LYS A 4 -4.262 -9.214 0.557 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.684 -11.559 -0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.492 -10.142 1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.201 -9.151 0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.842 -10.645 -0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.714 -11.982 -0.118 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.226 -12.435 1.676 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.654 -12.090 2.369 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.319 -10.053 3.213 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.666 -9.910 2.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.415 -10.480 4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.766 -11.747 3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.461 -11.885 4.318 1.00 0.00 H new ATOM 72 N GLN A 5 -5.022 -8.652 -1.743 1.00 0.00 N ATOM 73 CA GLN A 5 -5.235 -7.642 -2.772 1.00 0.00 C ATOM 74 C GLN A 5 -4.054 -7.615 -3.740 1.00 0.00 C ATOM 75 O GLN A 5 -4.195 -7.966 -4.911 1.00 0.00 O ATOM 76 CB GLN A 5 -5.500 -6.252 -2.190 1.00 0.00 C ATOM 77 CG GLN A 5 -6.964 -5.855 -2.201 1.00 0.00 C ATOM 78 CD GLN A 5 -7.590 -5.936 -3.572 1.00 0.00 C ATOM 79 OE1 GLN A 5 -6.927 -5.815 -4.597 1.00 0.00 O ATOM 80 NE2 GLN A 5 -8.915 -6.067 -3.582 1.00 0.00 N ATOM 0 H GLN A 5 -4.215 -8.476 -1.144 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.135 -7.923 -3.318 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.132 -6.221 -1.164 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.929 -5.516 -2.756 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.515 -6.502 -1.518 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.061 -4.837 -1.824 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.424 -6.165 -2.704 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.421 -6.070 -4.468 1.00 0.00 H new ATOM 89 N LYS A 6 -2.956 -7.018 -3.285 1.00 0.00 N ATOM 90 CA LYS A 6 -1.876 -6.608 -4.174 1.00 0.00 C ATOM 91 C LYS A 6 -0.726 -7.608 -4.108 1.00 0.00 C ATOM 92 O LYS A 6 -0.286 -7.989 -3.023 1.00 0.00 O ATOM 93 CB LYS A 6 -1.346 -5.217 -3.821 1.00 0.00 C ATOM 94 CG LYS A 6 -1.099 -5.009 -2.327 1.00 0.00 C ATOM 95 CD LYS A 6 -2.312 -4.473 -1.590 1.00 0.00 C ATOM 96 CE LYS A 6 -2.102 -3.190 -0.902 1.00 0.00 C ATOM 97 NZ LYS A 6 -2.509 -3.265 0.524 1.00 0.00 N ATOM 0 H LYS A 6 -2.791 -6.807 -2.301 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.286 -6.577 -5.183 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.414 -5.046 -4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.058 -4.469 -4.169 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.799 -5.957 -1.879 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.267 -4.317 -2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.130 -4.357 -2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.630 -5.214 -0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.051 -2.909 -0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.673 -2.409 -1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.625 -2.303 0.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.410 -3.778 0.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.778 -3.766 1.068 1.00 0.00 H new ATOM 111 N VAL A 7 -0.123 -7.861 -5.266 1.00 0.00 N ATOM 112 CA VAL A 7 1.154 -8.553 -5.343 1.00 0.00 C ATOM 113 C VAL A 7 2.297 -7.537 -5.451 1.00 0.00 C ATOM 114 O VAL A 7 2.056 -6.330 -5.446 1.00 0.00 O ATOM 115 CB VAL A 7 1.148 -9.569 -6.504 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.044 -10.609 -6.366 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.074 -8.875 -7.855 1.00 0.00 C ATOM 0 H VAL A 7 -0.506 -7.592 -6.172 1.00 0.00 H new ATOM 0 HA VAL A 7 1.316 -9.123 -4.428 1.00 0.00 H new ATOM 0 HB VAL A 7 2.097 -10.102 -6.448 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.086 -11.298 -7.209 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.180 -11.163 -5.437 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.925 -10.111 -6.352 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.072 -9.622 -8.648 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.160 -8.284 -7.911 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.937 -8.220 -7.976 1.00 0.00 H new ATOM 127 N CYS A 8 3.445 -8.043 -5.900 1.00 0.00 N ATOM 128 CA CYS A 8 4.525 -7.211 -6.395 1.00 0.00 C ATOM 129 C CYS A 8 4.492 -7.192 -7.946 1.00 0.00 C ATOM 130 O CYS A 8 5.085 -8.068 -8.600 1.00 0.00 O ATOM 131 CB CYS A 8 5.882 -7.689 -5.897 1.00 0.00 C ATOM 132 SG CYS A 8 7.233 -6.510 -6.153 1.00 0.00 S ATOM 0 H CYS A 8 3.646 -9.043 -5.928 1.00 0.00 H new ATOM 0 HA CYS A 8 4.380 -6.201 -6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.807 -7.911 -4.832 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.131 -8.623 -6.400 1.00 0.00 H new ATOM 137 N PRO A 9 4.194 -5.976 -8.468 1.00 0.00 N ATOM 138 CA PRO A 9 4.353 -5.662 -9.907 1.00 0.00 C ATOM 139 C PRO A 9 5.806 -5.622 -10.376 1.00 0.00 C ATOM 140 O PRO A 9 6.076 -5.345 -11.545 1.00 0.00 O ATOM 141 CB PRO A 9 3.619 -4.347 -10.150 1.00 0.00 C ATOM 142 CG PRO A 9 2.821 -4.015 -8.923 1.00 0.00 C ATOM 143 CD PRO A 9 3.364 -4.912 -7.820 1.00 0.00 C ATOM 0 HA PRO A 9 3.923 -6.464 -10.506 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.331 -3.550 -10.367 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.964 -4.433 -11.017 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.928 -2.963 -8.660 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.759 -4.196 -9.087 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.964 -4.334 -7.117 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.547 -5.357 -7.252 1.00 0.00 H new ATOM 151 N ALA A 10 6.709 -5.597 -9.396 1.00 0.00 N ATOM 152 CA ALA A 10 8.134 -5.498 -9.676 1.00 0.00 C ATOM 153 C ALA A 10 8.719 -6.876 -9.963 1.00 0.00 C ATOM 154 O ALA A 10 8.987 -7.222 -11.112 1.00 0.00 O ATOM 155 CB ALA A 10 8.863 -4.810 -8.530 1.00 0.00 C ATOM 0 H ALA A 10 6.476 -5.644 -8.404 1.00 0.00 H new ATOM 0 HA ALA A 10 8.271 -4.885 -10.567 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.926 -4.747 -8.761 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.461 -3.806 -8.394 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.724 -5.384 -7.614 1.00 0.00 H new ATOM 161 N CYS A 11 8.906 -7.663 -8.902 1.00 0.00 N ATOM 162 CA CYS A 11 9.773 -8.834 -8.981 1.00 0.00 C ATOM 163 C CYS A 11 9.001 -10.080 -9.390 1.00 0.00 C ATOM 164 O CYS A 11 9.577 -11.170 -9.490 1.00 0.00 O ATOM 165 CB CYS A 11 10.605 -9.016 -7.726 1.00 0.00 C ATOM 166 SG CYS A 11 9.719 -9.412 -6.208 1.00 0.00 S ATOM 0 H CYS A 11 8.474 -7.512 -7.990 1.00 0.00 H new ATOM 0 HA CYS A 11 10.493 -8.656 -9.779 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.330 -9.809 -7.912 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.171 -8.100 -7.559 1.00 0.00 H new ATOM 171 N GLU A 12 7.679 -9.968 -9.418 1.00 0.00 N ATOM 172 CA GLU A 12 6.792 -11.128 -9.356 1.00 0.00 C ATOM 173 C GLU A 12 7.025 -11.902 -8.064 1.00 0.00 C ATOM 174 O GLU A 12 7.467 -13.048 -8.064 1.00 0.00 O ATOM 175 CB GLU A 12 7.020 -11.970 -10.600 1.00 0.00 C ATOM 176 CG GLU A 12 6.753 -11.289 -11.917 1.00 0.00 C ATOM 177 CD GLU A 12 6.153 -12.115 -13.020 1.00 0.00 C ATOM 178 OE1 GLU A 12 4.934 -12.323 -12.840 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.808 -12.658 -13.894 1.00 0.00 O ATOM 0 H GLU A 12 7.191 -9.075 -9.484 1.00 0.00 H new ATOM 0 HA GLU A 12 5.747 -10.820 -9.341 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.054 -12.316 -10.596 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.387 -12.855 -10.536 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.089 -10.445 -11.730 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.695 -10.878 -12.280 1.00 0.00 H new ATOM 186 N SER A 13 6.719 -11.248 -6.944 1.00 0.00 N ATOM 187 CA SER A 13 6.549 -11.945 -5.673 1.00 0.00 C ATOM 188 C SER A 13 5.308 -11.429 -4.951 1.00 0.00 C ATOM 189 O SER A 13 4.888 -10.290 -5.152 1.00 0.00 O ATOM 190 CB SER A 13 7.787 -11.826 -4.797 1.00 0.00 C ATOM 191 OG SER A 13 8.931 -12.362 -5.439 1.00 0.00 O ATOM 0 H SER A 13 6.584 -10.238 -6.893 1.00 0.00 H new ATOM 0 HA SER A 13 6.410 -13.005 -5.884 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.963 -10.778 -4.554 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.619 -12.348 -3.855 1.00 0.00 H new ATOM 0 HG SER A 13 9.457 -11.634 -5.832 1.00 0.00 H new ATOM 197 N ALA A 14 4.662 -12.328 -4.218 1.00 0.00 N ATOM 198 CA ALA A 14 3.369 -12.044 -3.610 1.00 0.00 C ATOM 199 C ALA A 14 3.521 -11.547 -2.171 1.00 0.00 C ATOM 200 O ALA A 14 2.523 -11.236 -1.513 1.00 0.00 O ATOM 201 CB ALA A 14 2.492 -13.290 -3.651 1.00 0.00 C ATOM 0 H ALA A 14 5.016 -13.266 -4.030 1.00 0.00 H new ATOM 0 HA ALA A 14 2.893 -11.249 -4.184 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.527 -13.071 -3.195 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.343 -13.596 -4.686 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.979 -14.096 -3.101 1.00 0.00 H new ATOM 207 N GLU A 15 4.705 -11.790 -1.620 1.00 0.00 N ATOM 208 CA GLU A 15 4.988 -11.462 -0.230 1.00 0.00 C ATOM 209 C GLU A 15 5.273 -9.965 -0.089 1.00 0.00 C ATOM 210 O GLU A 15 6.367 -9.509 -0.422 1.00 0.00 O ATOM 211 CB GLU A 15 6.178 -12.301 0.220 1.00 0.00 C ATOM 212 CG GLU A 15 6.103 -13.770 -0.099 1.00 0.00 C ATOM 213 CD GLU A 15 6.155 -14.738 1.051 1.00 0.00 C ATOM 214 OE1 GLU A 15 5.996 -14.418 2.216 1.00 0.00 O ATOM 215 OE2 GLU A 15 6.203 -15.925 0.661 1.00 0.00 O ATOM 0 H GLU A 15 5.487 -12.215 -2.119 1.00 0.00 H new ATOM 0 HA GLU A 15 4.128 -11.687 0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.079 -11.895 -0.239 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.291 -12.188 1.298 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.177 -13.948 -0.646 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.923 -14.009 -0.776 1.00 0.00 H new ATOM 222 N LEU A 16 4.435 -9.317 0.719 1.00 0.00 N ATOM 223 CA LEU A 16 4.601 -7.901 1.013 1.00 0.00 C ATOM 224 C LEU A 16 4.530 -7.660 2.519 1.00 0.00 C ATOM 225 O LEU A 16 4.616 -8.599 3.310 1.00 0.00 O ATOM 226 CB LEU A 16 3.545 -7.124 0.211 1.00 0.00 C ATOM 227 CG LEU A 16 3.448 -7.435 -1.273 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.421 -6.542 -1.955 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.823 -7.231 -1.904 1.00 0.00 C ATOM 0 H LEU A 16 3.636 -9.753 1.180 1.00 0.00 H new ATOM 0 HA LEU A 16 5.584 -7.542 0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.570 -7.311 0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.749 -6.059 0.323 1.00 0.00 H new ATOM 0 HG LEU A 16 3.124 -8.468 -1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.373 -6.787 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.443 -6.701 -1.501 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.711 -5.498 -1.836 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.770 -7.451 -2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.139 -6.198 -1.761 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.543 -7.899 -1.431 1.00 0.00 H new ATOM 241 N ILE A 17 4.633 -6.386 2.888 1.00 0.00 N ATOM 242 CA ILE A 17 4.661 -5.990 4.287 1.00 0.00 C ATOM 243 C ILE A 17 4.183 -4.548 4.443 1.00 0.00 C ATOM 244 O ILE A 17 4.556 -3.675 3.662 1.00 0.00 O ATOM 245 CB ILE A 17 6.106 -6.192 4.883 1.00 0.00 C ATOM 246 CG1 ILE A 17 7.151 -5.653 3.873 1.00 0.00 C ATOM 247 CG2 ILE A 17 6.384 -7.656 5.286 1.00 0.00 C ATOM 248 CD1 ILE A 17 8.624 -5.908 4.278 1.00 0.00 C ATOM 0 H ILE A 17 4.699 -5.609 2.231 1.00 0.00 H new ATOM 0 HA ILE A 17 3.978 -6.626 4.850 1.00 0.00 H new ATOM 0 HB ILE A 17 6.181 -5.623 5.809 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.970 -6.112 2.901 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.001 -4.580 3.751 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.393 -7.737 5.690 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.664 -7.968 6.043 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.291 -8.298 4.410 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.287 -5.499 3.516 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.828 -5.425 5.234 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.796 -6.980 4.370 1.00 0.00 H new ATOM 260 N TYR A 18 3.229 -4.360 5.348 1.00 0.00 N ATOM 261 CA TYR A 18 2.481 -3.113 5.433 1.00 0.00 C ATOM 262 C TYR A 18 3.133 -2.171 6.441 1.00 0.00 C ATOM 263 O TYR A 18 3.442 -2.565 7.563 1.00 0.00 O ATOM 264 CB TYR A 18 1.005 -3.376 5.801 1.00 0.00 C ATOM 265 CG TYR A 18 0.039 -2.343 5.270 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.157 -1.124 5.923 1.00 0.00 C ATOM 267 CD2 TYR A 18 -0.765 -2.631 4.165 1.00 0.00 C ATOM 268 CE1 TYR A 18 -1.114 -0.211 5.482 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.731 -1.736 3.718 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.886 -0.517 4.364 1.00 0.00 C ATOM 271 OH TYR A 18 -2.796 0.367 3.853 1.00 0.00 O ATOM 0 H TYR A 18 2.955 -5.061 6.037 1.00 0.00 H new ATOM 0 HA TYR A 18 2.499 -2.636 4.453 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.717 -4.356 5.420 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.915 -3.417 6.887 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.445 -0.884 6.787 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.634 -3.569 3.646 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.255 0.725 6.002 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.356 -1.988 2.874 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.234 -0.030 3.072 1.00 0.00 H new ATOM 281 N ASP A 19 3.190 -0.895 6.073 1.00 0.00 N ATOM 282 CA ASP A 19 3.610 0.155 6.984 1.00 0.00 C ATOM 283 C ASP A 19 2.389 0.998 7.408 1.00 0.00 C ATOM 284 O ASP A 19 2.018 1.977 6.745 1.00 0.00 O ATOM 285 CB ASP A 19 4.756 0.985 6.420 1.00 0.00 C ATOM 286 CG ASP A 19 5.904 1.173 7.395 1.00 0.00 C ATOM 287 OD1 ASP A 19 5.780 1.907 8.385 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.972 0.590 7.109 1.00 0.00 O ATOM 0 H ASP A 19 2.947 -0.565 5.139 1.00 0.00 H new ATOM 0 HA ASP A 19 4.019 -0.304 7.884 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.132 0.505 5.517 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.375 1.963 6.126 1.00 0.00 H new ATOM 293 N PRO A 20 1.708 0.526 8.470 1.00 0.00 N ATOM 294 CA PRO A 20 0.402 1.089 8.895 1.00 0.00 C ATOM 295 C PRO A 20 0.463 2.574 9.246 1.00 0.00 C ATOM 296 O PRO A 20 -0.565 3.205 9.487 1.00 0.00 O ATOM 297 CB PRO A 20 -0.089 0.227 10.051 1.00 0.00 C ATOM 298 CG PRO A 20 1.018 -0.703 10.457 1.00 0.00 C ATOM 299 CD PRO A 20 2.030 -0.658 9.319 1.00 0.00 C ATOM 0 HA PRO A 20 -0.304 1.057 8.065 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -0.384 0.854 10.892 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.970 -0.341 9.752 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.471 -0.387 11.397 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.644 -1.715 10.609 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.044 -0.582 9.712 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.984 -1.574 8.730 1.00 0.00 H new ATOM 307 N GLU A 21 1.681 3.034 9.522 1.00 0.00 N ATOM 308 CA GLU A 21 1.908 4.435 9.855 1.00 0.00 C ATOM 309 C GLU A 21 1.653 5.313 8.629 1.00 0.00 C ATOM 310 O GLU A 21 0.697 6.087 8.601 1.00 0.00 O ATOM 311 CB GLU A 21 3.340 4.572 10.354 1.00 0.00 C ATOM 312 CG GLU A 21 3.659 3.853 11.638 1.00 0.00 C ATOM 313 CD GLU A 21 4.290 4.651 12.746 1.00 0.00 C ATOM 314 OE1 GLU A 21 5.311 5.303 12.618 1.00 0.00 O ATOM 315 OE2 GLU A 21 3.558 4.703 13.758 1.00 0.00 O ATOM 0 H GLU A 21 2.523 2.458 9.521 1.00 0.00 H new ATOM 0 HA GLU A 21 1.222 4.765 10.635 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.012 4.205 9.578 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.558 5.631 10.489 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.734 3.421 12.020 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.324 3.023 11.401 1.00 0.00 H new ATOM 322 N ARG A 22 2.341 4.969 7.543 1.00 0.00 N ATOM 323 CA ARG A 22 2.204 5.697 6.291 1.00 0.00 C ATOM 324 C ARG A 22 1.013 5.170 5.495 1.00 0.00 C ATOM 325 O ARG A 22 0.589 5.783 4.517 1.00 0.00 O ATOM 326 CB ARG A 22 3.476 5.604 5.438 1.00 0.00 C ATOM 327 CG ARG A 22 4.533 6.653 5.757 1.00 0.00 C ATOM 328 CD ARG A 22 5.341 6.273 6.952 1.00 0.00 C ATOM 329 NE ARG A 22 6.682 6.835 6.908 1.00 0.00 N ATOM 330 CZ ARG A 22 7.259 7.439 7.949 1.00 0.00 C ATOM 331 NH1 ARG A 22 6.719 7.394 9.164 1.00 0.00 N ATOM 332 NH2 ARG A 22 8.429 8.054 7.781 1.00 0.00 N ATOM 0 H ARG A 22 2.998 4.190 7.508 1.00 0.00 H new ATOM 0 HA ARG A 22 2.039 6.745 6.542 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.914 4.615 5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.200 5.693 4.387 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.191 6.780 4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.051 7.614 5.934 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.835 6.615 7.855 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.406 5.187 7.015 1.00 0.00 H new ATOM 0 HE ARG A 22 7.208 6.764 6.037 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.845 6.890 9.315 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.179 7.864 9.944 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.875 8.060 6.864 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.879 8.519 8.570 1.00 0.00 H new ATOM 346 N GLY A 23 0.592 3.957 5.838 1.00 0.00 N ATOM 347 CA GLY A 23 -0.359 3.212 5.023 1.00 0.00 C ATOM 348 C GLY A 23 0.342 2.601 3.815 1.00 0.00 C ATOM 349 O GLY A 23 -0.248 2.480 2.741 1.00 0.00 O ATOM 0 H GLY A 23 0.897 3.468 6.679 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.821 2.426 5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.160 3.873 4.691 1.00 0.00 H new ATOM 353 N GLU A 24 1.659 2.462 3.941 1.00 0.00 N ATOM 354 CA GLU A 24 2.478 1.919 2.866 1.00 0.00 C ATOM 355 C GLU A 24 2.289 0.405 2.774 1.00 0.00 C ATOM 356 O GLU A 24 1.979 -0.247 3.770 1.00 0.00 O ATOM 357 CB GLU A 24 3.930 2.285 3.154 1.00 0.00 C ATOM 358 CG GLU A 24 4.946 1.754 2.179 1.00 0.00 C ATOM 359 CD GLU A 24 6.306 2.395 2.168 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.526 3.511 1.734 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.142 1.726 2.814 1.00 0.00 O ATOM 0 H GLU A 24 2.181 2.719 4.779 1.00 0.00 H new ATOM 0 HA GLU A 24 2.183 2.338 1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.013 3.372 3.180 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.186 1.922 4.150 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.078 0.691 2.378 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.526 1.841 1.177 1.00 0.00 H new ATOM 368 N ILE A 25 2.690 -0.148 1.635 1.00 0.00 N ATOM 369 CA ILE A 25 2.775 -1.589 1.463 1.00 0.00 C ATOM 370 C ILE A 25 3.997 -1.946 0.617 1.00 0.00 C ATOM 371 O ILE A 25 4.143 -1.467 -0.505 1.00 0.00 O ATOM 372 CB ILE A 25 1.451 -2.158 0.830 1.00 0.00 C ATOM 373 CG1 ILE A 25 0.224 -1.450 1.461 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.353 -3.696 0.942 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.189 -0.138 0.749 1.00 0.00 C ATOM 0 H ILE A 25 2.963 0.388 0.811 1.00 0.00 H new ATOM 0 HA ILE A 25 2.892 -2.052 2.443 1.00 0.00 H new ATOM 0 HB ILE A 25 1.467 -1.943 -0.238 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.622 -2.137 1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.444 -1.229 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.421 -4.035 0.490 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.195 -4.153 0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.373 -3.986 1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.054 0.293 1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.639 0.570 0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.443 -0.352 -0.289 1.00 0.00 H new ATOM 387 N VAL A 26 4.930 -2.660 1.237 1.00 0.00 N ATOM 388 CA VAL A 26 6.245 -2.878 0.656 1.00 0.00 C ATOM 389 C VAL A 26 6.418 -4.352 0.275 1.00 0.00 C ATOM 390 O VAL A 26 5.739 -5.218 0.827 1.00 0.00 O ATOM 391 CB VAL A 26 7.360 -2.362 1.585 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.700 -2.223 0.868 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.977 -1.059 2.267 1.00 0.00 C ATOM 0 H VAL A 26 4.796 -3.099 2.148 1.00 0.00 H new ATOM 0 HA VAL A 26 6.327 -2.297 -0.262 1.00 0.00 H new ATOM 0 HB VAL A 26 7.481 -3.121 2.358 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.451 -1.856 1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 26 9.008 -3.194 0.481 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.599 -1.519 0.042 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.793 -0.733 2.912 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.784 -0.297 1.512 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.079 -1.212 2.866 1.00 0.00 H new ATOM 403 N CYS A 27 7.566 -4.623 -0.347 1.00 0.00 N ATOM 404 CA CYS A 27 7.912 -5.984 -0.739 1.00 0.00 C ATOM 405 C CYS A 27 8.946 -6.561 0.226 1.00 0.00 C ATOM 406 O CYS A 27 9.975 -5.940 0.488 1.00 0.00 O ATOM 407 CB CYS A 27 8.401 -6.026 -2.183 1.00 0.00 C ATOM 408 SG CYS A 27 8.520 -7.684 -2.897 1.00 0.00 S ATOM 0 H CYS A 27 8.266 -3.921 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 27 7.018 -6.605 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.727 -5.429 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.382 -5.553 -2.233 1.00 0.00 H new ATOM 413 N ALA A 28 8.780 -7.849 0.517 1.00 0.00 N ATOM 414 CA ALA A 28 9.730 -8.582 1.339 1.00 0.00 C ATOM 415 C ALA A 28 10.684 -9.388 0.458 1.00 0.00 C ATOM 416 O ALA A 28 11.228 -10.403 0.890 1.00 0.00 O ATOM 417 CB ALA A 28 8.992 -9.493 2.316 1.00 0.00 C ATOM 0 H ALA A 28 7.990 -8.406 0.192 1.00 0.00 H new ATOM 0 HA ALA A 28 10.319 -7.869 1.915 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.715 -10.036 2.925 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.352 -8.892 2.962 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.380 -10.204 1.760 1.00 0.00 H new ATOM 423 N LYS A 29 10.736 -9.020 -0.819 1.00 0.00 N ATOM 424 CA LYS A 29 11.265 -9.909 -1.851 1.00 0.00 C ATOM 425 C LYS A 29 12.133 -9.126 -2.832 1.00 0.00 C ATOM 426 O LYS A 29 13.159 -9.625 -3.296 1.00 0.00 O ATOM 427 CB LYS A 29 10.145 -10.613 -2.616 1.00 0.00 C ATOM 428 CG LYS A 29 10.179 -12.139 -2.502 1.00 0.00 C ATOM 429 CD LYS A 29 11.179 -12.784 -3.443 1.00 0.00 C ATOM 430 CE LYS A 29 12.559 -12.842 -2.935 1.00 0.00 C ATOM 431 NZ LYS A 29 13.544 -12.545 -4.005 1.00 0.00 N ATOM 0 H LYS A 29 10.419 -8.114 -1.164 1.00 0.00 H new ATOM 0 HA LYS A 29 11.868 -10.666 -1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.185 -10.252 -2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.207 -10.336 -3.668 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.424 -12.415 -1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.185 -12.535 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.846 -13.798 -3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.177 -12.235 -4.385 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.678 -12.128 -2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.755 -13.832 -2.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.446 -13.014 -3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.184 -12.895 -4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.693 -11.517 -4.064 1.00 0.00 H new ATOM 445 N CYS A 30 11.844 -7.828 -2.937 1.00 0.00 N ATOM 446 CA CYS A 30 12.765 -6.877 -3.534 1.00 0.00 C ATOM 447 C CYS A 30 12.955 -5.646 -2.658 1.00 0.00 C ATOM 448 O CYS A 30 13.711 -4.736 -3.016 1.00 0.00 O ATOM 449 CB CYS A 30 12.381 -6.526 -4.964 1.00 0.00 C ATOM 450 SG CYS A 30 10.768 -5.745 -5.177 1.00 0.00 S ATOM 0 H CYS A 30 10.970 -7.415 -2.611 1.00 0.00 H new ATOM 0 HA CYS A 30 13.737 -7.367 -3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.142 -5.860 -5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.403 -7.438 -5.560 1.00 0.00 H new ATOM 455 N GLY A 31 12.031 -5.482 -1.706 1.00 0.00 N ATOM 456 CA GLY A 31 12.090 -4.356 -0.785 1.00 0.00 C ATOM 457 C GLY A 31 11.206 -3.203 -1.253 1.00 0.00 C ATOM 458 O GLY A 31 11.236 -2.119 -0.660 1.00 0.00 O ATOM 0 H GLY A 31 11.242 -6.112 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.774 -4.679 0.207 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.120 -4.012 -0.695 1.00 0.00 H new ATOM 462 N TYR A 32 10.738 -3.333 -2.496 1.00 0.00 N ATOM 463 CA TYR A 32 10.021 -2.256 -3.164 1.00 0.00 C ATOM 464 C TYR A 32 8.742 -1.923 -2.390 1.00 0.00 C ATOM 465 O TYR A 32 7.909 -2.804 -2.171 1.00 0.00 O ATOM 466 CB TYR A 32 9.703 -2.618 -4.625 1.00 0.00 C ATOM 467 CG TYR A 32 8.863 -1.600 -5.366 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.338 -0.309 -5.612 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.671 -1.988 -5.979 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.618 0.589 -6.399 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.939 -1.103 -6.765 1.00 0.00 C ATOM 472 CZ TYR A 32 7.445 0.166 -7.019 1.00 0.00 C ATOM 473 OH TYR A 32 6.690 1.013 -7.783 1.00 0.00 O ATOM 0 H TYR A 32 10.845 -4.178 -3.058 1.00 0.00 H new ATOM 0 HA TYR A 32 10.661 -1.374 -3.181 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.641 -2.754 -5.163 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.184 -3.577 -4.642 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.281 -0.001 -5.184 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.309 -2.996 -5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.967 1.603 -6.527 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.985 -1.400 -7.174 1.00 0.00 H new ATOM 0 HH TYR A 32 5.910 0.532 -8.131 1.00 0.00 H new ATOM 483 N VAL A 33 8.476 -0.624 -2.262 1.00 0.00 N ATOM 484 CA VAL A 33 7.138 -0.137 -1.963 1.00 0.00 C ATOM 485 C VAL A 33 6.279 -0.154 -3.238 1.00 0.00 C ATOM 486 O VAL A 33 6.761 0.232 -4.305 1.00 0.00 O ATOM 487 CB VAL A 33 7.179 1.245 -1.290 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.782 1.804 -1.024 1.00 0.00 C ATOM 489 CG2 VAL A 33 8.004 1.231 -0.014 1.00 0.00 C ATOM 0 H VAL A 33 9.176 0.111 -2.362 1.00 0.00 H new ATOM 0 HA VAL A 33 6.669 -0.806 -1.241 1.00 0.00 H new ATOM 0 HB VAL A 33 7.669 1.912 -1.999 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.866 2.781 -0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.245 1.905 -1.967 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.238 1.126 -0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.006 2.227 0.429 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.571 0.521 0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 33 9.027 0.934 -0.245 1.00 0.00 H new ATOM 499 N ILE A 34 4.971 -0.151 -2.997 1.00 0.00 N ATOM 500 CA ILE A 34 3.987 0.162 -4.030 1.00 0.00 C ATOM 501 C ILE A 34 3.265 1.458 -3.677 1.00 0.00 C ATOM 502 O ILE A 34 3.433 2.476 -4.346 1.00 0.00 O ATOM 503 CB ILE A 34 3.011 -1.061 -4.205 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.806 -2.243 -4.831 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.733 -0.737 -5.000 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.607 -3.597 -4.113 1.00 0.00 C ATOM 0 H ILE A 34 4.565 -0.364 -2.086 1.00 0.00 H new ATOM 0 HA ILE A 34 4.474 0.326 -4.991 1.00 0.00 H new ATOM 0 HB ILE A 34 2.643 -1.339 -3.217 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.510 -2.352 -5.874 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.867 -1.995 -4.825 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.115 -1.632 -5.076 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.175 0.047 -4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.003 -0.397 -6.000 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.196 -4.365 -4.614 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.931 -3.510 -3.076 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.553 -3.873 -4.142 1.00 0.00 H new ATOM 518 N GLU A 35 2.372 1.362 -2.698 1.00 0.00 N ATOM 519 CA GLU A 35 1.427 2.437 -2.412 1.00 0.00 C ATOM 520 C GLU A 35 1.664 2.979 -1.003 1.00 0.00 C ATOM 521 O GLU A 35 2.505 2.468 -0.267 1.00 0.00 O ATOM 522 CB GLU A 35 0.020 1.875 -2.570 1.00 0.00 C ATOM 523 CG GLU A 35 -1.105 2.846 -2.330 1.00 0.00 C ATOM 524 CD GLU A 35 -2.500 2.291 -2.248 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.579 1.347 -1.432 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.468 2.804 -2.779 1.00 0.00 O ATOM 0 H GLU A 35 2.282 0.550 -2.088 1.00 0.00 H new ATOM 0 HA GLU A 35 1.561 3.270 -3.102 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.080 1.475 -3.579 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.095 1.037 -1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.899 3.375 -1.399 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.085 3.587 -3.129 1.00 0.00 H new ATOM 533 N GLU A 36 1.108 4.164 -0.759 1.00 0.00 N ATOM 534 CA GLU A 36 1.195 4.784 0.559 1.00 0.00 C ATOM 535 C GLU A 36 -0.121 5.487 0.893 1.00 0.00 C ATOM 536 O GLU A 36 -0.125 6.537 1.539 1.00 0.00 O ATOM 537 CB GLU A 36 2.369 5.753 0.543 1.00 0.00 C ATOM 538 CG GLU A 36 2.384 6.748 -0.586 1.00 0.00 C ATOM 539 CD GLU A 36 3.676 6.941 -1.329 1.00 0.00 C ATOM 540 OE1 GLU A 36 4.190 6.087 -2.032 1.00 0.00 O ATOM 541 OE2 GLU A 36 4.244 8.008 -1.012 1.00 0.00 O ATOM 0 H GLU A 36 0.596 4.710 -1.452 1.00 0.00 H new ATOM 0 HA GLU A 36 1.361 4.036 1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.376 6.301 1.485 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.292 5.175 0.504 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.624 6.448 -1.307 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.080 7.715 -0.185 1.00 0.00 H new ATOM 548 N ASN A 37 -1.212 4.751 0.704 1.00 0.00 N ATOM 549 CA ASN A 37 -2.542 5.260 1.000 1.00 0.00 C ATOM 550 C ASN A 37 -3.517 4.105 1.221 1.00 0.00 C ATOM 551 O ASN A 37 -3.365 3.033 0.638 1.00 0.00 O ATOM 552 CB ASN A 37 -3.005 6.275 -0.042 1.00 0.00 C ATOM 553 CG ASN A 37 -3.864 7.382 0.540 1.00 0.00 C ATOM 554 OD1 ASN A 37 -4.694 7.140 1.428 1.00 0.00 O ATOM 555 ND2 ASN A 37 -3.678 8.601 0.034 1.00 0.00 N ATOM 0 H ASN A 37 -1.198 3.796 0.345 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.508 5.817 1.936 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.132 6.716 -0.522 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.568 5.757 -0.818 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.232 9.386 0.377 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.982 8.749 -0.696 1.00 0.00 H new ATOM 562 N ILE A 38 -4.603 4.407 1.926 1.00 0.00 N ATOM 563 CA ILE A 38 -5.733 3.495 2.031 1.00 0.00 C ATOM 564 C ILE A 38 -6.993 4.141 1.464 1.00 0.00 C ATOM 565 O ILE A 38 -7.178 5.353 1.563 1.00 0.00 O ATOM 566 CB ILE A 38 -5.931 3.043 3.528 1.00 0.00 C ATOM 567 CG1 ILE A 38 -6.827 1.777 3.561 1.00 0.00 C ATOM 568 CG2 ILE A 38 -6.486 4.173 4.422 1.00 0.00 C ATOM 569 CD1 ILE A 38 -6.115 0.478 3.114 1.00 0.00 C ATOM 0 H ILE A 38 -4.723 5.283 2.435 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.528 2.603 1.440 1.00 0.00 H new ATOM 0 HB ILE A 38 -4.955 2.799 3.948 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -7.204 1.640 4.575 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -7.692 1.942 2.919 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -6.603 3.806 5.442 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.794 5.015 4.416 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.454 4.497 4.040 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -6.814 -0.357 3.168 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.762 0.591 2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.267 0.284 3.770 1.00 0.00 H new ATOM 581 N ILE A 39 -7.769 3.340 0.743 1.00 0.00 N ATOM 582 CA ILE A 39 -8.891 3.845 -0.035 1.00 0.00 C ATOM 583 C ILE A 39 -9.911 4.519 0.876 1.00 0.00 C ATOM 584 O ILE A 39 -10.122 4.091 2.010 1.00 0.00 O ATOM 585 CB ILE A 39 -9.540 2.681 -0.876 1.00 0.00 C ATOM 586 CG1 ILE A 39 -10.031 1.571 0.089 1.00 0.00 C ATOM 587 CG2 ILE A 39 -8.591 2.129 -1.961 1.00 0.00 C ATOM 588 CD1 ILE A 39 -10.883 0.468 -0.583 1.00 0.00 C ATOM 0 H ILE A 39 -7.639 2.330 0.682 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.528 4.598 -0.735 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.394 3.084 -1.421 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.164 1.107 0.560 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.617 2.032 0.884 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.090 1.330 -2.509 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.322 2.929 -2.651 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -7.689 1.738 -1.491 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -11.183 -0.266 0.165 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.771 0.915 -1.029 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -10.296 -0.024 -1.359 1.00 0.00 H new ATOM 600 N ASP A 40 -10.350 5.702 0.453 1.00 0.00 N ATOM 601 CA ASP A 40 -11.319 6.476 1.213 1.00 0.00 C ATOM 602 C ASP A 40 -11.870 7.620 0.363 1.00 0.00 C ATOM 603 O ASP A 40 -11.318 8.719 0.356 1.00 0.00 O ATOM 604 CB ASP A 40 -10.758 6.917 2.562 1.00 0.00 C ATOM 605 CG ASP A 40 -11.550 6.388 3.743 1.00 0.00 C ATOM 606 OD1 ASP A 40 -11.835 5.171 3.718 1.00 0.00 O ATOM 607 OD2 ASP A 40 -11.902 7.143 4.661 1.00 0.00 O ATOM 0 H ASP A 40 -10.047 6.144 -0.415 1.00 0.00 H new ATOM 0 HA ASP A 40 -12.168 5.838 1.459 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -9.725 6.580 2.646 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -10.742 8.006 2.603 1.00 0.00 H new ATOM 612 N MET A 41 -13.054 7.394 -0.196 1.00 0.00 N ATOM 613 CA MET A 41 -13.836 8.459 -0.807 1.00 0.00 C ATOM 614 C MET A 41 -15.115 8.703 -0.013 1.00 0.00 C ATOM 615 O MET A 41 -15.869 7.771 0.266 1.00 0.00 O ATOM 616 CB MET A 41 -14.129 8.150 -2.274 1.00 0.00 C ATOM 617 CG MET A 41 -14.849 9.285 -2.943 1.00 0.00 C ATOM 618 SD MET A 41 -13.629 10.568 -3.396 1.00 0.00 S ATOM 619 CE MET A 41 -13.901 10.643 -5.174 1.00 0.00 C ATOM 0 H MET A 41 -13.494 6.475 -0.238 1.00 0.00 H new ATOM 0 HA MET A 41 -13.250 9.378 -0.783 1.00 0.00 H new ATOM 0 HB2 MET A 41 -13.194 7.951 -2.799 1.00 0.00 H new ATOM 0 HB3 MET A 41 -14.732 7.245 -2.343 1.00 0.00 H new ATOM 0 HG2 MET A 41 -15.371 8.930 -3.831 1.00 0.00 H new ATOM 0 HG3 MET A 41 -15.603 9.700 -2.275 1.00 0.00 H new ATOM 0 HE1 MET A 41 -13.232 11.383 -5.613 1.00 0.00 H new ATOM 0 HE2 MET A 41 -13.701 9.666 -5.614 1.00 0.00 H new ATOM 0 HE3 MET A 41 -14.935 10.925 -5.372 1.00 0.00 H new ATOM 629 N GLY A 42 -15.432 9.980 0.179 1.00 0.00 N ATOM 630 CA GLY A 42 -16.664 10.381 0.830 1.00 0.00 C ATOM 631 C GLY A 42 -16.361 11.414 1.937 1.00 0.00 C ATOM 632 O GLY A 42 -17.056 12.433 2.075 1.00 0.00 O ATOM 0 H GLY A 42 -14.842 10.759 -0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -17.349 10.809 0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -17.159 9.510 1.259 1.00 0.00 H new ATOM 636 N PRO A 43 -15.415 11.048 2.825 1.00 0.00 N ATOM 637 CA PRO A 43 -15.223 11.748 4.124 1.00 0.00 C ATOM 638 C PRO A 43 -15.089 13.262 3.985 1.00 0.00 C ATOM 639 O PRO A 43 -16.028 14.004 4.275 1.00 0.00 O ATOM 640 CB PRO A 43 -14.011 11.101 4.782 1.00 0.00 C ATOM 641 CG PRO A 43 -13.608 9.899 3.982 1.00 0.00 C ATOM 642 CD PRO A 43 -14.619 9.782 2.851 1.00 0.00 C ATOM 0 HA PRO A 43 -16.109 11.634 4.749 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.187 11.812 4.835 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.248 10.810 5.805 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.597 10.013 3.590 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -13.610 9.001 4.600 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -14.112 9.629 1.898 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -15.271 8.923 3.007 1.00 0.00 H new ATOM 650 N GLU A 44 -13.865 13.707 3.720 1.00 0.00 N ATOM 651 CA GLU A 44 -13.494 15.106 3.916 1.00 0.00 C ATOM 652 C GLU A 44 -13.738 15.897 2.629 1.00 0.00 C ATOM 653 O GLU A 44 -12.838 16.033 1.802 1.00 0.00 O ATOM 654 CB GLU A 44 -12.031 15.148 4.333 1.00 0.00 C ATOM 655 CG GLU A 44 -11.074 14.389 3.452 1.00 0.00 C ATOM 656 CD GLU A 44 -9.603 14.562 3.709 1.00 0.00 C ATOM 657 OE1 GLU A 44 -9.233 13.948 4.734 1.00 0.00 O ATOM 658 OE2 GLU A 44 -8.900 15.361 3.113 1.00 0.00 O ATOM 0 H GLU A 44 -13.110 13.118 3.368 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.103 15.565 4.695 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.713 16.190 4.369 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.951 14.755 5.347 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.307 13.328 3.539 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.270 14.675 2.419 1.00 0.00 H new ATOM 665 N TRP A 45 -14.862 16.607 2.605 1.00 0.00 N ATOM 666 CA TRP A 45 -15.090 17.665 1.632 1.00 0.00 C ATOM 667 C TRP A 45 -15.084 17.083 0.214 1.00 0.00 C ATOM 668 O TRP A 45 -14.017 16.948 -0.389 1.00 0.00 O ATOM 669 CB TRP A 45 -14.098 18.811 1.786 1.00 0.00 C ATOM 670 CG TRP A 45 -13.531 19.001 3.152 1.00 0.00 C ATOM 671 CD1 TRP A 45 -14.125 18.696 4.346 1.00 0.00 C ATOM 672 CD2 TRP A 45 -12.174 19.358 3.465 1.00 0.00 C ATOM 673 NE1 TRP A 45 -13.238 18.876 5.382 1.00 0.00 N ATOM 674 CE2 TRP A 45 -12.038 19.284 4.870 1.00 0.00 C ATOM 675 CE3 TRP A 45 -11.086 19.746 2.691 1.00 0.00 C ATOM 676 CZ2 TRP A 45 -10.846 19.581 5.515 1.00 0.00 C ATOM 677 CZ3 TRP A 45 -9.905 20.059 3.334 1.00 0.00 C ATOM 678 CH2 TRP A 45 -9.781 19.972 4.718 1.00 0.00 C ATOM 0 H TRP A 45 -15.634 16.465 3.256 1.00 0.00 H new ATOM 0 HA TRP A 45 -16.074 18.095 1.820 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -13.274 18.649 1.091 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -14.591 19.736 1.486 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -15.146 18.361 4.459 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -13.442 18.729 6.370 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -11.163 19.801 1.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -10.752 19.511 6.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -9.056 20.379 2.749 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -8.836 20.214 5.180 1.00 0.00 H new ATOM 689 N ARG A 46 -16.269 17.042 -0.384 1.00 0.00 N ATOM 690 CA ARG A 46 -16.404 16.854 -1.823 1.00 0.00 C ATOM 691 C ARG A 46 -17.813 17.215 -2.277 1.00 0.00 C ATOM 692 O ARG A 46 -18.074 18.345 -2.688 1.00 0.00 O ATOM 693 CB ARG A 46 -16.073 15.415 -2.241 1.00 0.00 C ATOM 694 CG ARG A 46 -14.591 15.136 -2.445 1.00 0.00 C ATOM 695 CD ARG A 46 -14.328 14.475 -3.755 1.00 0.00 C ATOM 696 NE ARG A 46 -12.926 14.563 -4.141 1.00 0.00 N ATOM 697 CZ ARG A 46 -12.268 15.719 -4.251 1.00 0.00 C ATOM 698 NH1 ARG A 46 -12.900 16.887 -4.191 1.00 0.00 N ATOM 699 NH2 ARG A 46 -10.947 15.701 -4.430 1.00 0.00 N ATOM 0 H ARG A 46 -17.156 17.137 0.110 1.00 0.00 H new ATOM 0 HA ARG A 46 -15.688 17.518 -2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -16.456 14.733 -1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -16.602 15.190 -3.167 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -14.034 16.072 -2.391 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -14.226 14.501 -1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -14.623 13.427 -3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -14.945 14.938 -4.525 1.00 0.00 H new ATOM 0 HE ARG A 46 -12.422 13.698 -4.337 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -13.911 16.914 -4.058 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -12.374 17.757 -4.278 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.451 14.811 -4.481 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.432 16.577 -4.516 1.00 0.00 H new ATOM 713 N ALA A 47 -18.732 16.275 -2.089 1.00 0.00 N ATOM 714 CA ALA A 47 -20.149 16.526 -2.308 1.00 0.00 C ATOM 715 C ALA A 47 -20.403 16.900 -3.766 1.00 0.00 C ATOM 716 O ALA A 47 -19.467 17.112 -4.534 1.00 0.00 O ATOM 717 CB ALA A 47 -20.645 17.620 -1.368 1.00 0.00 C ATOM 0 H ALA A 47 -18.517 15.326 -1.783 1.00 0.00 H new ATOM 0 HA ALA A 47 -20.705 15.614 -2.091 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -21.706 17.797 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -20.495 17.307 -0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -20.089 18.539 -1.553 1.00 0.00 H new ATOM 723 N PHE A 48 -21.675 17.110 -4.087 1.00 0.00 N ATOM 724 CA PHE A 48 -22.059 17.725 -5.352 1.00 0.00 C ATOM 725 C PHE A 48 -23.338 18.538 -5.177 1.00 0.00 C ATOM 726 O PHE A 48 -24.441 18.013 -5.323 1.00 0.00 O ATOM 727 CB PHE A 48 -22.264 16.706 -6.501 1.00 0.00 C ATOM 728 CG PHE A 48 -22.963 15.458 -6.042 1.00 0.00 C ATOM 729 CD1 PHE A 48 -24.349 15.310 -6.047 1.00 0.00 C ATOM 730 CD2 PHE A 48 -22.161 14.394 -5.621 1.00 0.00 C ATOM 731 CE1 PHE A 48 -24.938 14.110 -5.638 1.00 0.00 C ATOM 732 CE2 PHE A 48 -22.722 13.190 -5.229 1.00 0.00 C ATOM 733 CZ PHE A 48 -24.110 13.036 -5.267 1.00 0.00 C ATOM 0 H PHE A 48 -22.461 16.862 -3.486 1.00 0.00 H new ATOM 0 HA PHE A 48 -21.226 18.369 -5.635 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -22.844 17.172 -7.297 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -21.296 16.441 -6.925 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -24.974 16.130 -6.370 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -21.088 14.512 -5.601 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -26.013 14.009 -5.607 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -22.092 12.378 -4.897 1.00 0.00 H new ATOM 0 HZ PHE A 48 -24.551 12.084 -5.009 1.00 0.00 H new ATOM 743 N ASP A 49 -23.171 19.764 -4.694 1.00 0.00 N ATOM 744 CA ASP A 49 -24.292 20.579 -4.248 1.00 0.00 C ATOM 745 C ASP A 49 -23.817 21.983 -3.882 1.00 0.00 C ATOM 746 O ASP A 49 -24.435 22.975 -4.262 1.00 0.00 O ATOM 747 CB ASP A 49 -25.092 19.883 -3.148 1.00 0.00 C ATOM 748 CG ASP A 49 -24.380 19.869 -1.808 1.00 0.00 C ATOM 749 OD1 ASP A 49 -24.260 20.907 -1.142 1.00 0.00 O ATOM 750 OD2 ASP A 49 -23.914 18.769 -1.440 1.00 0.00 O ATOM 0 H ASP A 49 -22.262 20.217 -4.601 1.00 0.00 H new ATOM 0 HA ASP A 49 -24.995 20.700 -5.072 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -26.054 20.383 -3.036 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -25.300 18.857 -3.452 1.00 0.00 H new ATOM 755 N ALA A 50 -22.806 22.034 -3.023 1.00 0.00 N ATOM 756 CA ALA A 50 -22.379 23.284 -2.407 1.00 0.00 C ATOM 757 C ALA A 50 -21.488 24.069 -3.367 1.00 0.00 C ATOM 758 O ALA A 50 -21.603 23.892 -4.589 1.00 0.00 O ATOM 759 CB ALA A 50 -21.658 23.007 -1.092 1.00 0.00 C ATOM 760 OXT ALA A 50 -20.821 25.023 -2.939 1.00 0.00 O ATOM 0 H ALA A 50 -22.264 21.219 -2.736 1.00 0.00 H new ATOM 0 HA ALA A 50 -23.259 23.889 -2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -21.345 23.950 -0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -22.331 22.487 -0.411 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -20.782 22.386 -1.281 1.00 0.00 H new TER 766 ALA A 50 HETATM 767 ZN ZN A 51 9.143 -7.420 -5.144 1.00 0.00 ZN