USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 163 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -5.81! C(o=-5.8!,f=-11!) USER MOD Single : A 10 SER OG : rot -150:sc= -0.807 USER MOD Single : A 12 LYS NZ :NH3+ 145:sc= -0.251 (180deg=-2.03!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.781 K(o=-0.78,f=-0.015) USER MOD Single : A 18 HIS : no HE2:sc= -8.76! C(o=-8.8!,f=-8.8!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.034 -5.812 -5.236 1.00 0.00 N ATOM 2 CA GLY A 1 -6.017 -5.009 -4.501 1.00 0.00 C ATOM 3 C GLY A 1 -4.829 -5.901 -4.135 1.00 0.00 C ATOM 4 O GLY A 1 -4.179 -6.470 -4.990 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.841 -5.206 -5.485 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.611 -6.198 -6.104 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.361 -6.594 -4.633 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.682 -4.175 -5.117 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.457 -4.583 -3.599 1.00 0.00 H new ATOM 10 N ARG A 2 -4.540 -6.026 -2.868 1.00 0.00 N ATOM 11 CA ARG A 2 -3.394 -6.881 -2.444 1.00 0.00 C ATOM 12 C ARG A 2 -2.092 -6.370 -3.066 1.00 0.00 C ATOM 13 O ARG A 2 -1.103 -7.076 -3.126 1.00 0.00 O ATOM 14 CB ARG A 2 -3.722 -8.281 -2.970 1.00 0.00 C ATOM 15 CG ARG A 2 -5.138 -8.675 -2.541 1.00 0.00 C ATOM 16 CD ARG A 2 -5.068 -9.625 -1.344 1.00 0.00 C ATOM 17 NE ARG A 2 -6.467 -9.704 -0.837 1.00 0.00 N ATOM 18 CZ ARG A 2 -6.945 -10.842 -0.409 1.00 0.00 C ATOM 19 NH1 ARG A 2 -6.719 -11.939 -1.078 1.00 0.00 N ATOM 20 NH2 ARG A 2 -7.654 -10.880 0.685 1.00 0.00 N ATOM 0 H ARG A 2 -5.048 -5.573 -2.108 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.256 -6.873 -1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.643 -8.299 -4.057 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.001 -9.003 -2.586 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.710 -7.785 -2.278 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.659 -9.156 -3.369 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.699 -10.607 -1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.391 -9.247 -0.578 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.052 -8.869 -0.824 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.169 -11.909 -1.936 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.093 -12.827 -0.743 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.835 -10.022 1.206 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.028 -11.768 1.020 1.00 0.00 H new ATOM 34 N ASN A 3 -2.080 -5.151 -3.531 1.00 0.00 N ATOM 35 CA ASN A 3 -0.837 -4.602 -4.149 1.00 0.00 C ATOM 36 C ASN A 3 -0.065 -3.768 -3.134 1.00 0.00 C ATOM 37 O ASN A 3 -0.203 -2.564 -3.083 1.00 0.00 O ATOM 38 CB ASN A 3 -1.299 -3.715 -5.309 1.00 0.00 C ATOM 39 CG ASN A 3 -2.523 -4.335 -5.991 1.00 0.00 C ATOM 40 OD1 ASN A 3 -3.640 -4.122 -5.568 1.00 0.00 O ATOM 41 ND2 ASN A 3 -2.356 -5.096 -7.039 1.00 0.00 N ATOM 0 H ASN A 3 -2.874 -4.512 -3.511 1.00 0.00 H new ATOM 0 HA ASN A 3 -0.177 -5.400 -4.488 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.544 -2.719 -4.940 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.491 -3.598 -6.031 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.165 -5.511 -7.502 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.417 -5.275 -7.395 1.00 0.00 H new ATOM 48 N ASP A 4 0.746 -4.394 -2.328 1.00 0.00 N ATOM 49 CA ASP A 4 1.527 -3.623 -1.324 1.00 0.00 C ATOM 50 C ASP A 4 3.004 -3.594 -1.709 1.00 0.00 C ATOM 51 O ASP A 4 3.831 -4.178 -1.037 1.00 0.00 O ATOM 52 CB ASP A 4 1.347 -4.385 -0.029 1.00 0.00 C ATOM 53 CG ASP A 4 0.042 -3.973 0.637 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.725 -3.260 0.010 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.167 -4.375 1.765 1.00 0.00 O ATOM 0 H ASP A 4 0.901 -5.402 -2.321 1.00 0.00 H new ATOM 0 HA ASP A 4 1.193 -2.588 -1.250 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.343 -5.457 -0.225 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.185 -4.187 0.639 1.00 0.00 H new ATOM 60 N PRO A 5 3.289 -2.907 -2.776 1.00 0.00 N ATOM 61 CA PRO A 5 4.689 -2.788 -3.254 1.00 0.00 C ATOM 62 C PRO A 5 5.545 -2.086 -2.192 1.00 0.00 C ATOM 63 O PRO A 5 5.846 -2.667 -1.169 1.00 0.00 O ATOM 64 CB PRO A 5 4.550 -1.953 -4.530 1.00 0.00 C ATOM 65 CG PRO A 5 3.270 -1.206 -4.333 1.00 0.00 C ATOM 66 CD PRO A 5 2.360 -2.173 -3.636 1.00 0.00 C ATOM 0 HA PRO A 5 5.181 -3.742 -3.441 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.393 -1.274 -4.657 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.512 -2.584 -5.418 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.425 -0.308 -3.735 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.850 -0.885 -5.286 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.588 -1.663 -3.060 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.850 -2.831 -4.339 1.00 0.00 H new ATOM 74 N CYS A 6 5.922 -0.847 -2.417 1.00 0.00 N ATOM 75 CA CYS A 6 6.746 -0.106 -1.420 1.00 0.00 C ATOM 76 C CYS A 6 7.711 -1.089 -0.724 1.00 0.00 C ATOM 77 O CYS A 6 8.089 -2.074 -1.327 1.00 0.00 O ATOM 78 CB CYS A 6 5.696 0.522 -0.495 1.00 0.00 C ATOM 79 SG CYS A 6 4.934 -0.737 0.545 1.00 0.00 S ATOM 0 H CYS A 6 5.689 -0.318 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 6 7.398 0.665 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.163 1.284 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.931 1.022 -1.090 1.00 0.00 H new ATOM 84 N PRO A 7 8.097 -0.826 0.498 1.00 0.00 N ATOM 85 CA PRO A 7 9.012 -1.724 1.196 1.00 0.00 C ATOM 86 C PRO A 7 8.190 -2.664 2.054 1.00 0.00 C ATOM 87 O PRO A 7 8.636 -3.147 3.077 1.00 0.00 O ATOM 88 CB PRO A 7 9.821 -0.778 2.063 1.00 0.00 C ATOM 89 CG PRO A 7 8.940 0.412 2.273 1.00 0.00 C ATOM 90 CD PRO A 7 7.747 0.284 1.359 1.00 0.00 C ATOM 0 HA PRO A 7 9.639 -2.334 0.546 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.087 -1.244 3.012 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.754 -0.496 1.574 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.618 0.467 3.313 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.486 1.331 2.059 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.833 0.085 1.918 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.579 1.197 0.788 1.00 0.00 H new ATOM 98 N CYS A 8 6.971 -2.912 1.659 1.00 0.00 N ATOM 99 CA CYS A 8 6.123 -3.801 2.478 1.00 0.00 C ATOM 100 C CYS A 8 5.974 -5.169 1.811 1.00 0.00 C ATOM 101 O CYS A 8 6.204 -6.195 2.420 1.00 0.00 O ATOM 102 CB CYS A 8 4.763 -3.113 2.591 1.00 0.00 C ATOM 103 SG CYS A 8 4.938 -1.597 3.563 1.00 0.00 S ATOM 0 H CYS A 8 6.536 -2.540 0.815 1.00 0.00 H new ATOM 0 HA CYS A 8 6.565 -3.970 3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.377 -2.880 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.043 -3.781 3.064 1.00 0.00 H new ATOM 108 N GLY A 9 5.585 -5.194 0.562 1.00 0.00 N ATOM 109 CA GLY A 9 5.420 -6.505 -0.136 1.00 0.00 C ATOM 110 C GLY A 9 4.359 -7.344 0.581 1.00 0.00 C ATOM 111 O GLY A 9 4.669 -8.306 1.255 1.00 0.00 O ATOM 0 H GLY A 9 5.376 -4.370 -0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.127 -6.341 -1.173 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.369 -7.040 -0.153 1.00 0.00 H new ATOM 115 N SER A 10 3.109 -6.984 0.454 1.00 0.00 N ATOM 116 CA SER A 10 2.045 -7.755 1.138 1.00 0.00 C ATOM 117 C SER A 10 0.652 -7.350 0.625 1.00 0.00 C ATOM 118 O SER A 10 0.413 -7.282 -0.571 1.00 0.00 O ATOM 119 CB SER A 10 2.214 -7.368 2.596 1.00 0.00 C ATOM 120 OG SER A 10 1.944 -5.980 2.747 1.00 0.00 O ATOM 0 H SER A 10 2.785 -6.188 -0.095 1.00 0.00 H new ATOM 0 HA SER A 10 2.123 -8.829 0.967 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.538 -7.952 3.220 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.228 -7.592 2.929 1.00 0.00 H new ATOM 0 HG SER A 10 2.473 -5.623 3.490 1.00 0.00 H new ATOM 126 N GLY A 11 -0.260 -7.067 1.522 1.00 0.00 N ATOM 127 CA GLY A 11 -1.635 -6.661 1.102 1.00 0.00 C ATOM 128 C GLY A 11 -2.266 -5.751 2.167 1.00 0.00 C ATOM 129 O GLY A 11 -2.148 -5.997 3.351 1.00 0.00 O ATOM 0 H GLY A 11 -0.110 -7.100 2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.592 -6.139 0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.255 -7.546 0.955 1.00 0.00 H new ATOM 133 N LYS A 12 -2.930 -4.698 1.738 1.00 0.00 N ATOM 134 CA LYS A 12 -3.599 -3.731 2.683 1.00 0.00 C ATOM 135 C LYS A 12 -2.594 -2.923 3.525 1.00 0.00 C ATOM 136 O LYS A 12 -2.948 -1.939 4.148 1.00 0.00 O ATOM 137 CB LYS A 12 -4.492 -4.584 3.590 1.00 0.00 C ATOM 138 CG LYS A 12 -5.809 -4.887 2.874 1.00 0.00 C ATOM 139 CD LYS A 12 -6.233 -6.326 3.176 1.00 0.00 C ATOM 140 CE LYS A 12 -5.508 -7.285 2.228 1.00 0.00 C ATOM 141 NZ LYS A 12 -6.397 -7.395 1.038 1.00 0.00 N ATOM 0 H LYS A 12 -3.040 -4.462 0.752 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.164 -2.989 2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.984 -5.513 3.848 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.687 -4.058 4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.582 -4.192 3.202 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.691 -4.749 1.799 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.999 -6.575 4.211 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.312 -6.430 3.060 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.526 -6.901 1.953 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.351 -8.257 2.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.818 -7.490 0.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.008 -8.230 1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.986 -6.541 0.965 1.00 0.00 H new ATOM 155 N LYS A 13 -1.362 -3.321 3.552 1.00 0.00 N ATOM 156 CA LYS A 13 -0.344 -2.583 4.351 1.00 0.00 C ATOM 157 C LYS A 13 0.068 -1.303 3.647 1.00 0.00 C ATOM 158 O LYS A 13 0.438 -0.327 4.269 1.00 0.00 O ATOM 159 CB LYS A 13 0.829 -3.556 4.471 1.00 0.00 C ATOM 160 CG LYS A 13 2.083 -2.822 4.955 1.00 0.00 C ATOM 161 CD LYS A 13 2.199 -2.951 6.475 1.00 0.00 C ATOM 162 CE LYS A 13 3.356 -2.080 6.972 1.00 0.00 C ATOM 163 NZ LYS A 13 2.739 -1.142 7.949 1.00 0.00 N ATOM 0 H LYS A 13 -1.007 -4.135 3.051 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.720 -2.277 5.327 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.577 -4.356 5.167 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.023 -4.023 3.505 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.969 -3.239 4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.033 -1.771 4.672 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.267 -2.643 6.949 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.368 -3.992 6.751 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.132 -2.685 7.441 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.826 -1.541 6.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.471 -0.511 8.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.009 -0.575 7.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.306 -1.683 8.724 1.00 0.00 H new ATOM 177 N TYR A 14 -0.002 -1.299 2.366 1.00 0.00 N ATOM 178 CA TYR A 14 0.376 -0.089 1.604 1.00 0.00 C ATOM 179 C TYR A 14 -0.709 0.968 1.747 1.00 0.00 C ATOM 180 O TYR A 14 -0.448 2.083 2.151 1.00 0.00 O ATOM 181 CB TYR A 14 0.486 -0.560 0.169 1.00 0.00 C ATOM 182 CG TYR A 14 1.064 0.554 -0.672 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.355 1.750 -0.839 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.326 0.403 -1.264 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.902 2.790 -1.597 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.871 1.446 -2.024 1.00 0.00 C ATOM 187 CZ TYR A 14 2.160 2.639 -2.190 1.00 0.00 C ATOM 188 OH TYR A 14 2.699 3.668 -2.936 1.00 0.00 O ATOM 0 H TYR A 14 -0.308 -2.089 1.799 1.00 0.00 H new ATOM 0 HA TYR A 14 1.305 0.361 1.955 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.121 -1.444 0.111 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.495 -0.847 -0.209 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.616 1.869 -0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.877 -0.517 -1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.353 3.711 -1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.842 1.329 -2.483 1.00 0.00 H new ATOM 0 HH TYR A 14 3.578 3.400 -3.276 1.00 0.00 H new ATOM 198 N LYS A 15 -1.929 0.635 1.436 1.00 0.00 N ATOM 199 CA LYS A 15 -3.002 1.644 1.581 1.00 0.00 C ATOM 200 C LYS A 15 -2.868 2.287 2.963 1.00 0.00 C ATOM 201 O LYS A 15 -2.996 3.486 3.117 1.00 0.00 O ATOM 202 CB LYS A 15 -4.324 0.878 1.413 1.00 0.00 C ATOM 203 CG LYS A 15 -4.761 0.261 2.739 1.00 0.00 C ATOM 204 CD LYS A 15 -6.121 -0.417 2.564 1.00 0.00 C ATOM 205 CE LYS A 15 -7.223 0.645 2.500 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.087 0.233 1.358 1.00 0.00 N ATOM 0 H LYS A 15 -2.223 -0.279 1.093 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.952 2.447 0.846 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.098 1.553 1.048 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.204 0.095 0.664 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.021 -0.466 3.075 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.823 1.031 3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.125 -1.015 1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.308 -1.099 3.394 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.790 0.683 3.430 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.805 1.639 2.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.867 0.913 1.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.522 0.212 0.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.476 -0.714 1.541 1.00 0.00 H new ATOM 220 N GLN A 16 -2.570 1.497 3.965 1.00 0.00 N ATOM 221 CA GLN A 16 -2.391 2.062 5.335 1.00 0.00 C ATOM 222 C GLN A 16 -0.983 2.647 5.475 1.00 0.00 C ATOM 223 O GLN A 16 -0.729 3.493 6.309 1.00 0.00 O ATOM 224 CB GLN A 16 -2.547 0.883 6.308 1.00 0.00 C ATOM 225 CG GLN A 16 -3.717 -0.018 5.899 1.00 0.00 C ATOM 226 CD GLN A 16 -4.945 0.324 6.745 1.00 0.00 C ATOM 227 OE1 GLN A 16 -5.750 -0.535 7.043 1.00 0.00 O ATOM 228 NE2 GLN A 16 -5.123 1.552 7.151 1.00 0.00 N ATOM 0 H GLN A 16 -2.444 0.487 3.892 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.114 2.853 5.535 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.626 0.301 6.330 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.710 1.260 7.318 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.942 0.118 4.841 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.448 -1.065 6.036 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.448 2.275 6.902 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.937 1.789 7.718 1.00 0.00 H new ATOM 237 N CYS A 17 -0.059 2.186 4.674 1.00 0.00 N ATOM 238 CA CYS A 17 1.340 2.698 4.773 1.00 0.00 C ATOM 239 C CYS A 17 1.580 3.826 3.767 1.00 0.00 C ATOM 240 O CYS A 17 1.839 4.956 4.133 1.00 0.00 O ATOM 241 CB CYS A 17 2.221 1.494 4.436 1.00 0.00 C ATOM 242 SG CYS A 17 3.935 2.034 4.220 1.00 0.00 S ATOM 0 H CYS A 17 -0.212 1.478 3.956 1.00 0.00 H new ATOM 0 HA CYS A 17 1.553 3.109 5.760 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.161 0.753 5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.864 1.013 3.525 1.00 0.00 H new ATOM 247 N HIS A 18 1.511 3.523 2.501 1.00 0.00 N ATOM 248 CA HIS A 18 1.753 4.568 1.469 1.00 0.00 C ATOM 249 C HIS A 18 0.443 5.002 0.804 1.00 0.00 C ATOM 250 O HIS A 18 0.449 5.719 -0.178 1.00 0.00 O ATOM 251 CB HIS A 18 2.673 3.896 0.454 1.00 0.00 C ATOM 252 CG HIS A 18 4.051 3.764 1.036 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.560 2.543 1.442 1.00 0.00 N ATOM 254 CD2 HIS A 18 5.039 4.685 1.283 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.803 2.757 1.908 1.00 0.00 C ATOM 256 NE2 HIS A 18 6.145 4.045 1.833 1.00 0.00 N ATOM 0 H HIS A 18 1.297 2.595 2.136 1.00 0.00 H new ATOM 0 HA HIS A 18 2.189 5.471 1.896 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.283 2.913 0.189 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.709 4.483 -0.464 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.080 1.644 1.396 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.968 5.744 1.081 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.446 1.981 2.296 1.00 0.00 H new ATOM 264 N GLY A 19 -0.682 4.582 1.320 1.00 0.00 N ATOM 265 CA GLY A 19 -1.971 4.990 0.697 1.00 0.00 C ATOM 266 C GLY A 19 -2.562 6.165 1.478 1.00 0.00 C ATOM 267 O GLY A 19 -2.555 7.293 1.025 1.00 0.00 O ATOM 0 H GLY A 19 -0.762 3.979 2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.811 5.274 -0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.668 4.152 0.695 1.00 0.00 H new ATOM 271 N ARG A 20 -3.072 5.906 2.652 1.00 0.00 N ATOM 272 CA ARG A 20 -3.663 7.005 3.469 1.00 0.00 C ATOM 273 C ARG A 20 -4.176 6.454 4.802 1.00 0.00 C ATOM 274 O ARG A 20 -4.504 5.291 4.918 1.00 0.00 O ATOM 275 CB ARG A 20 -4.823 7.541 2.631 1.00 0.00 C ATOM 276 CG ARG A 20 -5.785 6.397 2.305 1.00 0.00 C ATOM 277 CD ARG A 20 -7.227 6.889 2.440 1.00 0.00 C ATOM 278 NE ARG A 20 -7.608 7.338 1.073 1.00 0.00 N ATOM 279 CZ ARG A 20 -7.781 8.607 0.829 1.00 0.00 C ATOM 280 NH1 ARG A 20 -8.336 9.372 1.728 1.00 0.00 N ATOM 281 NH2 ARG A 20 -7.399 9.112 -0.311 1.00 0.00 N ATOM 0 H ARG A 20 -3.105 4.981 3.081 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.936 7.782 3.704 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.346 8.327 3.175 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.446 7.987 1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.606 6.035 1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.611 5.558 2.979 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.884 6.094 2.792 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.300 7.705 3.159 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.734 6.653 0.328 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.634 8.977 2.620 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.472 10.365 1.539 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.964 8.514 -1.014 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.535 10.105 -0.500 1.00 0.00 H new ATOM 295 N LEU A 21 -4.246 7.279 5.811 1.00 0.00 N ATOM 296 CA LEU A 21 -4.734 6.798 7.135 1.00 0.00 C ATOM 297 C LEU A 21 -6.266 6.749 7.151 1.00 0.00 C ATOM 298 O LEU A 21 -6.919 7.617 7.695 1.00 0.00 O ATOM 299 CB LEU A 21 -4.220 7.826 8.143 1.00 0.00 C ATOM 300 CG LEU A 21 -3.460 7.111 9.260 1.00 0.00 C ATOM 301 CD1 LEU A 21 -1.955 7.248 9.025 1.00 0.00 C ATOM 302 CD2 LEU A 21 -3.826 7.744 10.604 1.00 0.00 C ATOM 0 H LEU A 21 -3.987 8.265 5.776 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.383 5.792 7.363 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.567 8.543 7.646 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.054 8.390 8.560 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.729 6.055 9.267 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.414 6.738 9.822 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.694 6.801 8.066 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.682 8.303 9.019 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.286 7.237 11.404 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.554 8.800 10.595 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.899 7.647 10.772 1.00 0.00 H new ATOM 314 N GLN A 22 -6.842 5.740 6.559 1.00 0.00 N ATOM 315 CA GLN A 22 -8.331 5.635 6.540 1.00 0.00 C ATOM 316 C GLN A 22 -8.893 5.844 7.950 1.00 0.00 C ATOM 317 O GLN A 22 -9.576 6.834 8.152 1.00 0.00 O ATOM 318 CB GLN A 22 -8.622 4.215 6.052 1.00 0.00 C ATOM 319 CG GLN A 22 -10.117 4.067 5.770 1.00 0.00 C ATOM 320 CD GLN A 22 -10.613 2.734 6.330 1.00 0.00 C ATOM 321 OE1 GLN A 22 -10.005 1.705 6.109 1.00 0.00 O ATOM 322 NE2 GLN A 22 -11.699 2.707 7.052 1.00 0.00 N ATOM 323 OXT GLN A 22 -8.630 5.009 8.800 1.00 0.00 O ATOM 0 H GLN A 22 -6.348 4.983 6.087 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.790 6.388 5.900 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.049 4.005 5.149 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -8.310 3.490 6.804 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.667 4.891 6.224 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.302 4.114 4.697 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.210 3.570 7.238 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.038 1.823 7.431 1.00 0.00 H new TER 332 GLN A 22 HETATM 333 ZN ZN A 23B 4.660 0.448 2.573 1.00 0.00 ZN