USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 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 CYS N :NH3+ -135:sc= 0.322 (180deg=0.00885) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 27:sc= 0.13 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.57! C(o=-1.6!,f=-1.2!) USER MOD Single : A 17 THR OG1 : rot -54:sc= 0.106 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -59:sc= 0.306 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.245 -10.932 3.267 1.00 0.00 N ATOM 2 CA CYS A 1 -5.228 -9.932 3.557 1.00 0.00 C ATOM 3 C CYS A 1 -5.451 -8.720 2.672 1.00 0.00 C ATOM 4 O CYS A 1 -6.487 -8.669 2.029 1.00 0.00 O ATOM 5 CB CYS A 1 -3.848 -10.631 3.412 1.00 0.00 C ATOM 6 SG CYS A 1 -3.501 -11.140 1.693 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.622 -11.313 4.158 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.017 -10.495 2.724 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.824 -11.704 2.711 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.277 -9.540 4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.064 -9.955 3.753 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.818 -11.507 4.060 1.00 0.00 H new ATOM 11 N LYS A 2 -4.515 -7.742 2.610 1.00 0.00 N ATOM 12 CA LYS A 2 -4.743 -6.532 1.810 1.00 0.00 C ATOM 13 C LYS A 2 -4.274 -6.776 0.397 1.00 0.00 C ATOM 14 O LYS A 2 -3.629 -7.780 0.158 1.00 0.00 O ATOM 15 CB LYS A 2 -3.930 -5.303 2.335 1.00 0.00 C ATOM 16 CG LYS A 2 -4.812 -4.265 3.075 1.00 0.00 C ATOM 17 CD LYS A 2 -4.158 -2.855 3.114 1.00 0.00 C ATOM 18 CE LYS A 2 -3.998 -2.227 1.692 1.00 0.00 C ATOM 19 NZ LYS A 2 -4.198 -0.761 1.744 1.00 0.00 N ATOM 0 H LYS A 2 -3.618 -7.772 3.095 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.810 -6.315 1.871 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.148 -5.653 3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.434 -4.817 1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.782 -4.199 2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.994 -4.607 4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.765 -2.194 3.733 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.179 -2.926 3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.006 -2.450 1.299 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.719 -2.674 1.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.088 -0.362 0.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.154 -0.553 2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.493 -0.337 2.380 1.00 0.00 H new ATOM 33 N ALA A 3 -4.591 -5.873 -0.563 1.00 0.00 N ATOM 34 CA ALA A 3 -4.278 -6.148 -1.960 1.00 0.00 C ATOM 35 C ALA A 3 -3.275 -5.117 -2.435 1.00 0.00 C ATOM 36 O ALA A 3 -3.482 -3.928 -2.262 1.00 0.00 O ATOM 37 CB ALA A 3 -5.561 -6.244 -2.830 1.00 0.00 C ATOM 0 H ALA A 3 -5.049 -4.978 -0.390 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.817 -7.130 -2.063 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.285 -6.450 -3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.194 -7.049 -2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.105 -5.301 -2.781 1.00 0.00 H new ATOM 43 N ALA A 4 -2.136 -5.537 -3.024 1.00 0.00 N ATOM 44 CA ALA A 4 -1.267 -4.578 -3.701 1.00 0.00 C ATOM 45 C ALA A 4 -2.102 -3.873 -4.748 1.00 0.00 C ATOM 46 O ALA A 4 -2.831 -4.560 -5.447 1.00 0.00 O ATOM 47 CB ALA A 4 -0.068 -5.258 -4.412 1.00 0.00 C ATOM 0 H ALA A 4 -1.812 -6.504 -3.041 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.861 -3.895 -2.955 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.545 -4.499 -4.899 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.534 -5.794 -3.678 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.438 -5.959 -5.160 1.00 0.00 H new ATOM 53 N GLY A 5 -2.031 -2.523 -4.850 1.00 0.00 N ATOM 54 CA GLY A 5 -2.892 -1.766 -5.758 1.00 0.00 C ATOM 55 C GLY A 5 -3.918 -0.914 -5.043 1.00 0.00 C ATOM 56 O GLY A 5 -4.599 -0.179 -5.741 1.00 0.00 O ATOM 0 H GLY A 5 -1.384 -1.948 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.272 -1.125 -6.385 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.407 -2.460 -6.422 1.00 0.00 H new ATOM 60 N LYS A 6 -4.072 -0.977 -3.697 1.00 0.00 N ATOM 61 CA LYS A 6 -5.218 -0.335 -3.033 1.00 0.00 C ATOM 62 C LYS A 6 -4.805 0.924 -2.299 1.00 0.00 C ATOM 63 O LYS A 6 -3.618 1.054 -2.039 1.00 0.00 O ATOM 64 CB LYS A 6 -5.749 -1.309 -1.940 1.00 0.00 C ATOM 65 CG LYS A 6 -6.316 -2.650 -2.483 1.00 0.00 C ATOM 66 CD LYS A 6 -7.492 -2.570 -3.500 1.00 0.00 C ATOM 67 CE LYS A 6 -7.027 -2.796 -4.971 1.00 0.00 C ATOM 68 NZ LYS A 6 -8.134 -2.701 -5.949 1.00 0.00 N ATOM 0 H LYS A 6 -3.429 -1.457 -3.067 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.957 -0.095 -3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.939 -1.528 -1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.530 -0.804 -1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.499 -3.195 -2.955 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.646 -3.245 -1.632 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.243 -3.316 -3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.971 -1.594 -3.420 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.264 -2.060 -5.222 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.561 -3.778 -5.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.764 -2.860 -6.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.852 -3.421 -5.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.564 -1.756 -5.896 1.00 0.00 H new ATOM 82 N PRO A 7 -5.721 1.879 -1.953 1.00 0.00 N ATOM 83 CA PRO A 7 -5.298 3.112 -1.305 1.00 0.00 C ATOM 84 C PRO A 7 -4.525 2.918 -0.014 1.00 0.00 C ATOM 85 O PRO A 7 -5.150 2.647 0.999 1.00 0.00 O ATOM 86 CB PRO A 7 -6.657 3.842 -1.104 1.00 0.00 C ATOM 87 CG PRO A 7 -7.702 2.709 -1.198 1.00 0.00 C ATOM 88 CD PRO A 7 -7.136 1.793 -2.306 1.00 0.00 C ATOM 0 HA PRO A 7 -4.574 3.671 -1.897 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.701 4.347 -0.139 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.820 4.601 -1.869 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.806 2.178 -0.252 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.689 3.092 -1.458 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.524 0.776 -2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.345 2.163 -3.310 1.00 0.00 H new ATOM 96 N CYS A 8 -3.176 3.069 -0.047 1.00 0.00 N ATOM 97 CA CYS A 8 -2.338 3.043 1.158 1.00 0.00 C ATOM 98 C CYS A 8 -1.468 4.270 1.224 1.00 0.00 C ATOM 99 O CYS A 8 -1.166 4.808 0.170 1.00 0.00 O ATOM 100 CB CYS A 8 -1.415 1.832 1.395 1.00 0.00 C ATOM 101 SG CYS A 8 -0.022 1.816 0.237 1.00 0.00 S ATOM 0 H CYS A 8 -2.651 3.211 -0.910 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.097 2.984 1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.038 1.856 2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.988 0.911 1.288 1.00 0.00 H new ATOM 106 N SER A 9 -1.081 4.712 2.443 1.00 0.00 N ATOM 107 CA SER A 9 -0.257 5.908 2.571 1.00 0.00 C ATOM 108 C SER A 9 1.047 5.495 3.221 1.00 0.00 C ATOM 109 O SER A 9 1.005 4.795 4.222 1.00 0.00 O ATOM 110 CB SER A 9 -0.989 6.951 3.457 1.00 0.00 C ATOM 111 OG SER A 9 -1.409 6.391 4.711 1.00 0.00 O ATOM 0 H SER A 9 -1.326 4.262 3.325 1.00 0.00 H new ATOM 0 HA SER A 9 -0.069 6.358 1.596 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.328 7.798 3.641 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.858 7.335 2.922 1.00 0.00 H new ATOM 0 HG SER A 9 -0.819 5.646 4.951 1.00 0.00 H new ATOM 117 N ARG A 10 2.213 5.910 2.661 1.00 0.00 N ATOM 118 CA ARG A 10 3.531 5.519 3.182 1.00 0.00 C ATOM 119 C ARG A 10 3.922 5.991 4.567 1.00 0.00 C ATOM 120 O ARG A 10 5.111 6.112 4.820 1.00 0.00 O ATOM 121 CB ARG A 10 4.654 5.761 2.121 1.00 0.00 C ATOM 122 CG ARG A 10 4.799 7.247 1.647 1.00 0.00 C ATOM 123 CD ARG A 10 6.136 7.969 2.004 1.00 0.00 C ATOM 124 NE ARG A 10 6.628 8.728 0.842 1.00 0.00 N ATOM 125 CZ ARG A 10 6.074 9.830 0.377 1.00 0.00 C ATOM 126 NH1 ARG A 10 5.039 10.413 0.938 1.00 0.00 N ATOM 127 NH2 ARG A 10 6.577 10.377 -0.708 1.00 0.00 N ATOM 0 H ARG A 10 2.257 6.519 1.844 1.00 0.00 H new ATOM 0 HA ARG A 10 3.414 4.449 3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.606 5.433 2.538 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.454 5.135 1.252 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.677 7.272 0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.977 7.822 2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.981 8.641 2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.882 7.237 2.312 1.00 0.00 H new ATOM 0 HE ARG A 10 7.457 8.376 0.363 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.622 10.013 1.779 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.652 11.265 0.533 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.379 9.948 -1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.165 11.230 -1.087 1.00 0.00 H new ATOM 141 N ILE A 11 2.962 6.210 5.492 1.00 0.00 N ATOM 142 CA ILE A 11 3.268 6.304 6.914 1.00 0.00 C ATOM 143 C ILE A 11 2.831 5.016 7.590 1.00 0.00 C ATOM 144 O ILE A 11 3.599 4.501 8.388 1.00 0.00 O ATOM 145 CB ILE A 11 2.592 7.563 7.534 1.00 0.00 C ATOM 146 CG1 ILE A 11 2.986 8.856 6.748 1.00 0.00 C ATOM 147 CG2 ILE A 11 2.987 7.682 9.036 1.00 0.00 C ATOM 148 CD1 ILE A 11 2.020 9.239 5.588 1.00 0.00 C ATOM 0 H ILE A 11 1.973 6.323 5.268 1.00 0.00 H new ATOM 0 HA ILE A 11 4.341 6.424 7.067 1.00 0.00 H new ATOM 0 HB ILE A 11 1.510 7.453 7.461 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.036 9.689 7.449 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.987 8.724 6.338 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.513 8.563 9.468 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.655 6.792 9.571 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.070 7.774 9.121 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.376 10.148 5.103 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.986 8.429 4.860 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.020 9.409 5.988 1.00 0.00 H new ATOM 160 N ALA A 12 1.621 4.478 7.298 1.00 0.00 N ATOM 161 CA ALA A 12 1.141 3.261 7.949 1.00 0.00 C ATOM 162 C ALA A 12 0.920 2.208 6.884 1.00 0.00 C ATOM 163 O ALA A 12 -0.132 2.238 6.263 1.00 0.00 O ATOM 164 CB ALA A 12 -0.190 3.611 8.665 1.00 0.00 C ATOM 0 H ALA A 12 0.972 4.874 6.618 1.00 0.00 H new ATOM 0 HA ALA A 12 1.856 2.877 8.677 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.579 2.723 9.164 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.011 4.393 9.403 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.916 3.963 7.932 1.00 0.00 H new ATOM 170 N TYR A 13 1.885 1.277 6.664 1.00 0.00 N ATOM 171 CA TYR A 13 1.698 0.234 5.646 1.00 0.00 C ATOM 172 C TYR A 13 1.711 -1.147 6.278 1.00 0.00 C ATOM 173 O TYR A 13 2.708 -1.493 6.893 1.00 0.00 O ATOM 174 CB TYR A 13 2.833 0.336 4.574 1.00 0.00 C ATOM 175 CG TYR A 13 4.149 -0.275 5.096 1.00 0.00 C ATOM 176 CD1 TYR A 13 5.019 0.471 5.902 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.482 -1.602 4.795 1.00 0.00 C ATOM 178 CE1 TYR A 13 6.077 -0.159 6.565 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.558 -2.227 5.437 1.00 0.00 C ATOM 180 CZ TYR A 13 6.328 -1.520 6.367 1.00 0.00 C ATOM 181 OH TYR A 13 7.342 -2.148 7.101 1.00 0.00 O ATOM 0 H TYR A 13 2.772 1.234 7.166 1.00 0.00 H new ATOM 0 HA TYR A 13 0.729 0.385 5.169 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.525 -0.180 3.664 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.994 1.381 4.309 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.872 1.535 6.012 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.905 -2.147 4.063 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.705 0.410 7.235 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.794 -3.257 5.214 1.00 0.00 H new ATOM 0 HH TYR A 13 7.390 -3.094 6.849 1.00 0.00 H new ATOM 191 N ASN A 14 0.646 -1.981 6.154 1.00 0.00 N ATOM 192 CA ASN A 14 0.819 -3.433 6.287 1.00 0.00 C ATOM 193 C ASN A 14 0.142 -4.068 5.083 1.00 0.00 C ATOM 194 O ASN A 14 -1.008 -4.450 5.231 1.00 0.00 O ATOM 195 CB ASN A 14 0.442 -3.928 7.717 1.00 0.00 C ATOM 196 CG ASN A 14 -0.924 -4.560 7.849 1.00 0.00 C ATOM 197 OD1 ASN A 14 -1.855 -3.892 8.270 1.00 0.00 O ATOM 198 ND2 ASN A 14 -1.071 -5.857 7.490 1.00 0.00 N ATOM 0 H ASN A 14 -0.309 -1.676 5.968 1.00 0.00 H new ATOM 0 HA ASN A 14 1.858 -3.761 6.243 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.190 -4.651 8.041 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.499 -3.082 8.402 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.983 -6.307 7.567 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.270 -6.384 7.142 1.00 0.00 H new ATOM 205 N CYS A 15 0.777 -4.177 3.888 1.00 0.00 N ATOM 206 CA CYS A 15 0.057 -4.710 2.726 1.00 0.00 C ATOM 207 C CYS A 15 0.379 -6.173 2.567 1.00 0.00 C ATOM 208 O CYS A 15 1.382 -6.602 3.116 1.00 0.00 O ATOM 209 CB CYS A 15 0.455 -3.985 1.419 1.00 0.00 C ATOM 210 SG CYS A 15 0.061 -2.221 1.592 1.00 0.00 S ATOM 0 H CYS A 15 1.747 -3.912 3.716 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.008 -4.556 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.519 -4.117 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.082 -4.411 0.571 1.00 0.00 H new ATOM 215 N CYS A 16 -0.449 -6.961 1.838 1.00 0.00 N ATOM 216 CA CYS A 16 -0.149 -8.390 1.744 1.00 0.00 C ATOM 217 C CYS A 16 1.117 -8.587 0.952 1.00 0.00 C ATOM 218 O CYS A 16 1.982 -9.310 1.422 1.00 0.00 O ATOM 219 CB CYS A 16 -1.336 -9.163 1.130 1.00 0.00 C ATOM 220 SG CYS A 16 -1.480 -10.925 1.546 1.00 0.00 S ATOM 0 H CYS A 16 -1.280 -6.646 1.337 1.00 0.00 H new ATOM 0 HA CYS A 16 0.006 -8.792 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.257 -8.667 1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.272 -9.076 0.045 1.00 0.00 H new ATOM 225 N THR A 17 1.223 -7.961 -0.248 1.00 0.00 N ATOM 226 CA THR A 17 2.405 -8.151 -1.085 1.00 0.00 C ATOM 227 C THR A 17 3.006 -6.861 -1.608 1.00 0.00 C ATOM 228 O THR A 17 3.030 -6.708 -2.819 1.00 0.00 O ATOM 229 CB THR A 17 2.127 -9.258 -2.152 1.00 0.00 C ATOM 230 OG1 THR A 17 3.322 -9.580 -2.893 1.00 0.00 O ATOM 231 CG2 THR A 17 1.012 -8.894 -3.173 1.00 0.00 C ATOM 0 H THR A 17 0.516 -7.338 -0.639 1.00 0.00 H new ATOM 0 HA THR A 17 3.216 -8.525 -0.460 1.00 0.00 H new ATOM 0 HB THR A 17 1.783 -10.114 -1.572 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.699 -8.761 -3.278 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.882 -9.715 -3.878 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.076 -8.719 -2.643 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.296 -7.992 -3.715 1.00 0.00 H new ATOM 239 N GLY A 18 3.561 -5.961 -0.752 1.00 0.00 N ATOM 240 CA GLY A 18 4.368 -4.853 -1.271 1.00 0.00 C ATOM 241 C GLY A 18 4.355 -3.529 -0.531 1.00 0.00 C ATOM 242 O GLY A 18 4.136 -3.513 0.670 1.00 0.00 O ATOM 0 H GLY A 18 3.463 -5.987 0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.402 -5.193 -1.320 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.046 -4.662 -2.295 1.00 0.00 H new ATOM 246 N SER A 19 4.670 -2.429 -1.268 1.00 0.00 N ATOM 247 CA SER A 19 5.163 -1.171 -0.691 1.00 0.00 C ATOM 248 C SER A 19 4.333 0.033 -1.087 1.00 0.00 C ATOM 249 O SER A 19 3.766 0.014 -2.168 1.00 0.00 O ATOM 250 CB SER A 19 6.646 -0.938 -1.079 1.00 0.00 C ATOM 251 OG SER A 19 7.179 0.256 -0.478 1.00 0.00 O ATOM 0 H SER A 19 4.585 -2.402 -2.284 1.00 0.00 H new ATOM 0 HA SER A 19 5.076 -1.277 0.390 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.241 -1.797 -0.769 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.730 -0.867 -2.163 1.00 0.00 H new ATOM 0 HG SER A 19 8.115 0.367 -0.745 1.00 0.00 H new ATOM 257 N CYS A 20 4.220 1.070 -0.221 1.00 0.00 N ATOM 258 CA CYS A 20 3.327 2.193 -0.506 1.00 0.00 C ATOM 259 C CYS A 20 4.019 3.262 -1.332 1.00 0.00 C ATOM 260 O CYS A 20 5.038 3.785 -0.912 1.00 0.00 O ATOM 261 CB CYS A 20 2.757 2.769 0.815 1.00 0.00 C ATOM 262 SG CYS A 20 1.579 1.539 1.454 1.00 0.00 S ATOM 0 H CYS A 20 4.729 1.142 0.660 1.00 0.00 H new ATOM 0 HA CYS A 20 2.494 1.826 -1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.555 2.951 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.262 3.724 0.639 1.00 0.00 H new ATOM 267 N ARG A 21 3.441 3.557 -2.527 1.00 0.00 N ATOM 268 CA ARG A 21 3.967 4.524 -3.491 1.00 0.00 C ATOM 269 C ARG A 21 2.862 5.550 -3.599 1.00 0.00 C ATOM 270 O ARG A 21 1.734 5.113 -3.479 1.00 0.00 O ATOM 271 CB ARG A 21 4.246 3.807 -4.847 1.00 0.00 C ATOM 272 CG ARG A 21 5.222 4.538 -5.816 1.00 0.00 C ATOM 273 CD ARG A 21 4.562 5.621 -6.719 1.00 0.00 C ATOM 274 NE ARG A 21 5.576 6.335 -7.508 1.00 0.00 N ATOM 275 CZ ARG A 21 5.316 7.379 -8.265 1.00 0.00 C ATOM 276 NH1 ARG A 21 4.102 7.861 -8.418 1.00 0.00 N ATOM 277 NH2 ARG A 21 6.305 7.970 -8.899 1.00 0.00 N ATOM 0 H ARG A 21 2.578 3.112 -2.841 1.00 0.00 H new ATOM 0 HA ARG A 21 4.912 4.982 -3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.649 2.817 -4.636 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.296 3.662 -5.361 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.010 5.008 -5.228 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.700 3.796 -6.455 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.839 5.152 -7.387 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.011 6.330 -6.100 1.00 0.00 H new ATOM 0 HE ARG A 21 6.539 6.001 -7.466 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.315 7.423 -7.939 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.947 8.673 -9.015 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.257 7.618 -8.800 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.120 8.781 -9.490 1.00 0.00 H new ATOM 291 N SER A 22 3.116 6.862 -3.776 1.00 0.00 N ATOM 292 CA SER A 22 2.136 7.925 -3.525 1.00 0.00 C ATOM 293 C SER A 22 0.686 7.570 -3.805 1.00 0.00 C ATOM 294 O SER A 22 0.143 7.946 -4.832 1.00 0.00 O ATOM 295 CB SER A 22 2.531 9.117 -4.456 1.00 0.00 C ATOM 296 OG SER A 22 1.588 10.204 -4.430 1.00 0.00 O ATOM 0 H SER A 22 4.018 7.212 -4.101 1.00 0.00 H new ATOM 0 HA SER A 22 2.174 8.144 -2.458 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.511 9.490 -4.159 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.625 8.753 -5.479 1.00 0.00 H new ATOM 0 HG SER A 22 0.706 9.878 -4.705 1.00 0.00 H new ATOM 302 N GLY A 23 0.056 6.845 -2.842 1.00 0.00 N ATOM 303 CA GLY A 23 -1.380 6.558 -2.908 1.00 0.00 C ATOM 304 C GLY A 23 -1.732 5.111 -3.161 1.00 0.00 C ATOM 305 O GLY A 23 -2.879 4.763 -2.947 1.00 0.00 O ATOM 0 H GLY A 23 0.525 6.457 -2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.841 6.870 -1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.821 7.167 -3.698 1.00 0.00 H new ATOM 309 N LYS A 24 -0.798 4.274 -3.656 1.00 0.00 N ATOM 310 CA LYS A 24 -1.104 2.921 -4.130 1.00 0.00 C ATOM 311 C LYS A 24 -0.256 1.925 -3.372 1.00 0.00 C ATOM 312 O LYS A 24 0.862 2.319 -3.079 1.00 0.00 O ATOM 313 CB LYS A 24 -0.679 2.994 -5.624 1.00 0.00 C ATOM 314 CG LYS A 24 -0.737 1.665 -6.418 1.00 0.00 C ATOM 315 CD LYS A 24 -0.194 1.926 -7.852 1.00 0.00 C ATOM 316 CE LYS A 24 -0.092 0.639 -8.709 1.00 0.00 C ATOM 317 NZ LYS A 24 0.445 0.956 -10.054 1.00 0.00 N ATOM 0 H LYS A 24 0.188 4.523 -3.736 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.140 2.612 -3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.317 3.721 -6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.340 3.377 -5.672 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.141 0.900 -5.920 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.761 1.294 -6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.846 2.640 -8.356 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.791 2.388 -7.782 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.555 -0.085 -8.214 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.075 0.177 -8.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.508 0.084 -10.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.187 1.631 -10.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.392 1.376 -9.960 1.00 0.00 H new ATOM 331 N CYS A 25 -0.701 0.674 -3.061 1.00 0.00 N ATOM 332 CA CYS A 25 0.192 -0.280 -2.387 1.00 0.00 C ATOM 333 C CYS A 25 0.807 -1.261 -3.348 1.00 0.00 C ATOM 334 O CYS A 25 0.440 -1.318 -4.508 1.00 0.00 O ATOM 335 CB CYS A 25 -0.441 -1.065 -1.201 1.00 0.00 C ATOM 336 SG CYS A 25 0.942 -1.436 -0.054 1.00 0.00 S ATOM 0 H CYS A 25 -1.638 0.324 -3.262 1.00 0.00 H new ATOM 0 HA CYS A 25 0.961 0.365 -1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.211 -0.473 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.918 -1.982 -1.549 1.00 0.00 H new TER 341 CYS A 25