USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 165 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.241 K(o=-0.24,f=-5.2!) USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00404) USER MOD Single : A 20 HIS : no HE2:sc= -0.681 K(o=-0.68,f=-6.5!) USER MOD Single : A 21 SER OG : rot -101:sc= -2.84! USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 7.592 1.158 0.765 1.00 0.00 N ATOM 20 CA GLY A 2 6.119 0.938 0.870 1.00 0.00 C ATOM 21 C GLY A 2 5.358 1.968 0.019 1.00 0.00 C ATOM 22 O GLY A 2 4.189 2.220 0.246 1.00 0.00 O ATOM 0 HA2 GLY A 2 5.872 -0.070 0.538 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.807 1.017 1.911 1.00 0.00 H new ATOM 26 N GLU A 3 6.002 2.565 -0.957 1.00 0.00 N ATOM 27 CA GLU A 3 5.311 3.586 -1.810 1.00 0.00 C ATOM 28 C GLU A 3 4.220 2.946 -2.676 1.00 0.00 C ATOM 29 O GLU A 3 3.160 3.509 -2.876 1.00 0.00 O ATOM 30 CB GLU A 3 6.414 4.190 -2.698 1.00 0.00 C ATOM 31 CG GLU A 3 7.084 3.088 -3.530 1.00 0.00 C ATOM 32 CD GLU A 3 8.187 3.686 -4.390 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.267 3.893 -3.870 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.941 3.914 -5.559 1.00 0.00 O ATOM 0 H GLU A 3 6.977 2.389 -1.200 1.00 0.00 H new ATOM 0 HA GLU A 3 4.814 4.339 -1.199 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.987 4.946 -3.358 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.157 4.691 -2.078 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.498 2.324 -2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.344 2.597 -4.162 1.00 0.00 H new ATOM 41 N ARG A 4 4.484 1.781 -3.199 1.00 0.00 N ATOM 42 CA ARG A 4 3.490 1.088 -4.083 1.00 0.00 C ATOM 43 C ARG A 4 2.099 1.024 -3.442 1.00 0.00 C ATOM 44 O ARG A 4 1.104 0.983 -4.136 1.00 0.00 O ATOM 45 CB ARG A 4 4.032 -0.329 -4.287 1.00 0.00 C ATOM 46 CG ARG A 4 5.366 -0.282 -5.034 1.00 0.00 C ATOM 47 CD ARG A 4 5.204 0.466 -6.368 1.00 0.00 C ATOM 48 NE ARG A 4 6.404 1.357 -6.456 1.00 0.00 N ATOM 49 CZ ARG A 4 7.577 0.883 -6.817 1.00 0.00 C ATOM 50 NH1 ARG A 4 7.717 -0.385 -7.131 1.00 0.00 N ATOM 51 NH2 ARG A 4 8.608 1.687 -6.869 1.00 0.00 N ATOM 0 H ARG A 4 5.354 1.270 -3.053 1.00 0.00 H new ATOM 0 HA ARG A 4 3.373 1.630 -5.021 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.164 -0.818 -3.322 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.313 -0.924 -4.850 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.117 0.214 -4.420 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.723 -1.295 -5.218 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.164 -0.228 -7.208 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.280 1.044 -6.388 1.00 0.00 H new ATOM 0 HE ARG A 4 6.311 2.348 -6.232 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.912 -1.011 -7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.630 -0.744 -7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.499 2.673 -6.631 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.521 1.328 -7.148 1.00 0.00 H new ATOM 65 N CYS A 5 2.013 0.995 -2.136 1.00 0.00 N ATOM 66 CA CYS A 5 0.670 0.912 -1.488 1.00 0.00 C ATOM 67 C CYS A 5 -0.149 2.181 -1.760 1.00 0.00 C ATOM 68 O CYS A 5 -1.083 2.157 -2.537 1.00 0.00 O ATOM 69 CB CYS A 5 0.931 0.739 0.011 1.00 0.00 C ATOM 70 SG CYS A 5 -0.659 0.586 0.867 1.00 0.00 S ATOM 0 H CYS A 5 2.807 1.025 -1.496 1.00 0.00 H new ATOM 0 HA CYS A 5 0.090 0.079 -1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.542 -0.146 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.487 1.593 0.398 1.00 0.00 H new ATOM 75 N CYS A 6 0.180 3.286 -1.131 1.00 0.00 N ATOM 76 CA CYS A 6 -0.603 4.542 -1.364 1.00 0.00 C ATOM 77 C CYS A 6 -0.548 4.940 -2.844 1.00 0.00 C ATOM 78 O CYS A 6 -1.526 5.403 -3.404 1.00 0.00 O ATOM 79 CB CYS A 6 0.049 5.611 -0.484 1.00 0.00 C ATOM 80 SG CYS A 6 -1.211 6.389 0.568 1.00 0.00 S ATOM 0 H CYS A 6 0.952 3.372 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.656 4.414 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.826 5.162 0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.532 6.364 -1.107 1.00 0.00 H new ATOM 85 N LYS A 7 0.584 4.753 -3.486 1.00 0.00 N ATOM 86 CA LYS A 7 0.701 5.111 -4.938 1.00 0.00 C ATOM 87 C LYS A 7 -0.391 4.414 -5.749 1.00 0.00 C ATOM 88 O LYS A 7 -0.953 4.983 -6.663 1.00 0.00 O ATOM 89 CB LYS A 7 2.079 4.604 -5.373 1.00 0.00 C ATOM 90 CG LYS A 7 3.161 5.598 -4.941 1.00 0.00 C ATOM 91 CD LYS A 7 3.556 6.476 -6.130 1.00 0.00 C ATOM 92 CE LYS A 7 4.235 5.617 -7.201 1.00 0.00 C ATOM 93 NZ LYS A 7 4.662 6.576 -8.255 1.00 0.00 N ATOM 0 H LYS A 7 1.431 4.368 -3.067 1.00 0.00 H new ATOM 0 HA LYS A 7 0.589 6.183 -5.098 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.273 3.627 -4.930 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.103 4.474 -6.455 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.793 6.219 -4.124 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.033 5.062 -4.566 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.673 6.962 -6.545 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.231 7.267 -5.802 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.088 5.077 -6.790 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.548 4.871 -7.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.136 6.059 -9.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.829 7.070 -8.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.321 7.270 -7.847 1.00 0.00 H new ATOM 107 N ASN A 8 -0.678 3.186 -5.426 1.00 0.00 N ATOM 108 CA ASN A 8 -1.720 2.428 -6.183 1.00 0.00 C ATOM 109 C ASN A 8 -3.080 2.480 -5.480 1.00 0.00 C ATOM 110 O ASN A 8 -4.105 2.242 -6.092 1.00 0.00 O ATOM 111 CB ASN A 8 -1.203 0.991 -6.229 1.00 0.00 C ATOM 112 CG ASN A 8 -0.511 0.737 -7.558 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.142 0.692 -8.593 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.764 0.555 -7.578 1.00 0.00 N ATOM 0 H ASN A 8 -0.235 2.669 -4.667 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.877 2.852 -7.175 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.508 0.818 -5.407 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.030 0.293 -6.099 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.239 0.374 -8.462 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.298 0.592 -6.710 1.00 0.00 H new ATOM 121 N GLY A 9 -3.103 2.771 -4.206 1.00 0.00 N ATOM 122 CA GLY A 9 -4.405 2.819 -3.474 1.00 0.00 C ATOM 123 C GLY A 9 -5.020 1.424 -3.487 1.00 0.00 C ATOM 124 O GLY A 9 -4.434 0.478 -2.985 1.00 0.00 O ATOM 0 H GLY A 9 -2.279 2.977 -3.641 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.251 3.155 -2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.079 3.534 -3.946 1.00 0.00 H new ATOM 128 N LYS A 10 -6.176 1.273 -4.081 1.00 0.00 N ATOM 129 CA LYS A 10 -6.812 -0.082 -4.148 1.00 0.00 C ATOM 130 C LYS A 10 -5.836 -1.093 -4.768 1.00 0.00 C ATOM 131 O LYS A 10 -5.846 -2.265 -4.434 1.00 0.00 O ATOM 132 CB LYS A 10 -8.066 0.074 -5.022 1.00 0.00 C ATOM 133 CG LYS A 10 -7.734 0.831 -6.317 1.00 0.00 C ATOM 134 CD LYS A 10 -7.992 -0.074 -7.526 1.00 0.00 C ATOM 135 CE LYS A 10 -8.970 0.608 -8.483 1.00 0.00 C ATOM 136 NZ LYS A 10 -10.319 0.404 -7.883 1.00 0.00 N ATOM 0 H LYS A 10 -6.707 2.024 -4.521 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.072 -0.453 -3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.472 -0.908 -5.263 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.837 0.610 -4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.343 1.732 -6.389 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.692 1.150 -6.306 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.054 -0.286 -8.040 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.398 -1.030 -7.196 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.743 1.669 -8.587 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.913 0.171 -9.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.042 0.818 -8.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.499 -0.614 -7.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.358 0.866 -6.952 1.00 0.00 H new ATOM 150 N ARG A 11 -4.985 -0.642 -5.654 1.00 0.00 N ATOM 151 CA ARG A 11 -3.990 -1.564 -6.286 1.00 0.00 C ATOM 152 C ARG A 11 -2.807 -1.783 -5.341 1.00 0.00 C ATOM 153 O ARG A 11 -2.048 -2.721 -5.486 1.00 0.00 O ATOM 154 CB ARG A 11 -3.529 -0.855 -7.566 1.00 0.00 C ATOM 155 CG ARG A 11 -4.682 -0.777 -8.551 1.00 0.00 C ATOM 156 CD ARG A 11 -4.225 -1.347 -9.899 1.00 0.00 C ATOM 157 NE ARG A 11 -4.649 -0.328 -10.905 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.812 0.593 -11.347 1.00 0.00 C ATOM 159 NH1 ARG A 11 -2.597 0.688 -10.853 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.204 1.438 -12.274 1.00 0.00 N ATOM 0 H ARG A 11 -4.935 0.327 -5.968 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.418 -2.543 -6.501 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.172 0.147 -7.330 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.693 -1.395 -8.011 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.537 -1.339 -8.175 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.007 0.257 -8.670 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.146 -1.498 -9.919 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.686 -2.315 -10.097 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.606 -0.344 -11.258 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.293 0.046 -10.121 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.959 1.403 -11.202 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.151 1.381 -12.649 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.561 2.151 -12.619 1.00 0.00 H new ATOM 174 N GLY A 12 -2.653 -0.926 -4.374 1.00 0.00 N ATOM 175 CA GLY A 12 -1.531 -1.065 -3.407 1.00 0.00 C ATOM 176 C GLY A 12 -1.921 -2.059 -2.311 1.00 0.00 C ATOM 177 O GLY A 12 -1.072 -2.704 -1.726 1.00 0.00 O ATOM 0 H GLY A 12 -3.264 -0.126 -4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.634 -1.409 -3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.294 -0.096 -2.967 1.00 0.00 H new ATOM 181 N CYS A 13 -3.197 -2.191 -2.027 1.00 0.00 N ATOM 182 CA CYS A 13 -3.638 -3.152 -0.968 1.00 0.00 C ATOM 183 C CYS A 13 -3.095 -4.552 -1.266 1.00 0.00 C ATOM 184 O CYS A 13 -3.342 -5.119 -2.317 1.00 0.00 O ATOM 185 CB CYS A 13 -5.172 -3.137 -1.008 1.00 0.00 C ATOM 186 SG CYS A 13 -5.786 -2.053 0.302 1.00 0.00 S ATOM 0 H CYS A 13 -3.949 -1.675 -2.483 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.266 -2.873 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.520 -2.787 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.562 -4.146 -0.875 1.00 0.00 H new ATOM 191 N GLY A 14 -2.348 -5.101 -0.347 1.00 0.00 N ATOM 192 CA GLY A 14 -1.765 -6.458 -0.545 1.00 0.00 C ATOM 193 C GLY A 14 -0.787 -6.735 0.597 1.00 0.00 C ATOM 194 O GLY A 14 -0.391 -5.826 1.313 1.00 0.00 O ATOM 0 H GLY A 14 -2.114 -4.661 0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.553 -7.211 -0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.252 -6.514 -1.505 1.00 0.00 H new ATOM 198 N ARG A 15 -0.401 -7.975 0.781 1.00 0.00 N ATOM 199 CA ARG A 15 0.553 -8.315 1.893 1.00 0.00 C ATOM 200 C ARG A 15 1.740 -7.344 1.908 1.00 0.00 C ATOM 201 O ARG A 15 2.153 -6.880 2.957 1.00 0.00 O ATOM 202 CB ARG A 15 1.033 -9.754 1.634 1.00 0.00 C ATOM 203 CG ARG A 15 1.415 -9.949 0.156 1.00 0.00 C ATOM 204 CD ARG A 15 2.861 -10.453 0.059 1.00 0.00 C ATOM 205 NE ARG A 15 2.850 -11.797 0.715 1.00 0.00 N ATOM 206 CZ ARG A 15 3.979 -12.415 1.003 1.00 0.00 C ATOM 207 NH1 ARG A 15 5.131 -11.855 0.731 1.00 0.00 N ATOM 208 NH2 ARG A 15 3.947 -13.598 1.565 1.00 0.00 N ATOM 0 H ARG A 15 -0.702 -8.767 0.213 1.00 0.00 H new ATOM 0 HA ARG A 15 0.065 -8.233 2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.892 -9.974 2.268 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.247 -10.458 1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.738 -10.663 -0.314 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.310 -9.008 -0.384 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.185 -10.524 -0.979 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.550 -9.774 0.562 1.00 0.00 H new ATOM 0 HE ARG A 15 1.960 -12.240 0.942 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.160 -10.934 0.293 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.000 -12.340 0.957 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.051 -14.037 1.778 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.818 -14.080 1.789 1.00 0.00 H new ATOM 222 N TRP A 16 2.276 -7.018 0.757 1.00 0.00 N ATOM 223 CA TRP A 16 3.423 -6.063 0.707 1.00 0.00 C ATOM 224 C TRP A 16 3.029 -4.753 1.385 1.00 0.00 C ATOM 225 O TRP A 16 3.623 -4.358 2.360 1.00 0.00 O ATOM 226 CB TRP A 16 3.691 -5.828 -0.779 1.00 0.00 C ATOM 227 CG TRP A 16 5.004 -5.141 -0.945 1.00 0.00 C ATOM 228 CD1 TRP A 16 6.195 -5.768 -1.009 1.00 0.00 C ATOM 229 CD2 TRP A 16 5.288 -3.716 -1.057 1.00 0.00 C ATOM 230 NE1 TRP A 16 7.186 -4.831 -1.165 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.681 -3.550 -1.199 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.481 -2.565 -1.047 1.00 0.00 C ATOM 233 CZ2 TRP A 16 7.257 -2.290 -1.335 1.00 0.00 C ATOM 234 CZ3 TRP A 16 5.057 -1.296 -1.183 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.443 -1.158 -1.327 1.00 0.00 C ATOM 0 H TRP A 16 1.968 -7.372 -0.148 1.00 0.00 H new ATOM 0 HA TRP A 16 4.304 -6.449 1.220 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.696 -6.778 -1.313 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.895 -5.223 -1.212 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.346 -6.836 -0.947 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.177 -5.056 -1.246 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.411 -2.660 -0.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.327 -2.190 -1.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.428 -0.418 -1.177 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.881 -0.176 -1.432 1.00 0.00 H new ATOM 246 N CYS A 17 2.023 -4.082 0.889 1.00 0.00 N ATOM 247 CA CYS A 17 1.602 -2.797 1.530 1.00 0.00 C ATOM 248 C CYS A 17 1.164 -3.052 2.968 1.00 0.00 C ATOM 249 O CYS A 17 1.486 -2.309 3.869 1.00 0.00 O ATOM 250 CB CYS A 17 0.423 -2.285 0.705 1.00 0.00 C ATOM 251 SG CYS A 17 -0.638 -1.241 1.739 1.00 0.00 S ATOM 0 H CYS A 17 1.477 -4.363 0.075 1.00 0.00 H new ATOM 0 HA CYS A 17 2.417 -2.073 1.557 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.786 -1.716 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.150 -3.125 0.311 1.00 0.00 H new ATOM 256 N ARG A 18 0.424 -4.093 3.188 1.00 0.00 N ATOM 257 CA ARG A 18 -0.036 -4.391 4.581 1.00 0.00 C ATOM 258 C ARG A 18 1.167 -4.442 5.534 1.00 0.00 C ATOM 259 O ARG A 18 1.113 -3.940 6.646 1.00 0.00 O ATOM 260 CB ARG A 18 -0.710 -5.764 4.512 1.00 0.00 C ATOM 261 CG ARG A 18 -1.835 -5.833 5.552 1.00 0.00 C ATOM 262 CD ARG A 18 -2.495 -7.219 5.523 1.00 0.00 C ATOM 263 NE ARG A 18 -3.646 -7.086 4.576 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.694 -7.883 4.678 1.00 0.00 C ATOM 265 NH1 ARG A 18 -4.712 -8.845 5.566 1.00 0.00 N ATOM 266 NH2 ARG A 18 -5.716 -7.719 3.878 1.00 0.00 N ATOM 0 H ARG A 18 0.114 -4.753 2.474 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.717 -3.626 4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.112 -5.934 3.513 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.022 -6.550 4.699 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.435 -5.633 6.546 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.579 -5.063 5.347 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.794 -7.982 5.186 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.834 -7.514 6.516 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.621 -6.374 3.846 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.913 -8.983 6.185 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.525 -9.457 5.639 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.702 -6.977 3.178 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.527 -8.333 3.954 1.00 0.00 H new ATOM 280 N ASP A 19 2.242 -5.059 5.104 1.00 0.00 N ATOM 281 CA ASP A 19 3.456 -5.177 5.976 1.00 0.00 C ATOM 282 C ASP A 19 4.455 -4.030 5.721 1.00 0.00 C ATOM 283 O ASP A 19 5.172 -3.617 6.615 1.00 0.00 O ATOM 284 CB ASP A 19 4.089 -6.517 5.569 1.00 0.00 C ATOM 285 CG ASP A 19 4.763 -7.172 6.769 1.00 0.00 C ATOM 286 OD1 ASP A 19 5.685 -6.586 7.303 1.00 0.00 O ATOM 287 OD2 ASP A 19 4.356 -8.261 7.128 1.00 0.00 O ATOM 0 H ASP A 19 2.332 -5.488 4.183 1.00 0.00 H new ATOM 0 HA ASP A 19 3.195 -5.125 7.033 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.324 -7.181 5.167 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.820 -6.356 4.777 1.00 0.00 H new ATOM 292 N HIS A 20 4.536 -3.547 4.508 1.00 0.00 N ATOM 293 CA HIS A 20 5.520 -2.464 4.176 1.00 0.00 C ATOM 294 C HIS A 20 4.850 -1.093 4.012 1.00 0.00 C ATOM 295 O HIS A 20 5.520 -0.115 3.724 1.00 0.00 O ATOM 296 CB HIS A 20 6.111 -2.878 2.818 1.00 0.00 C ATOM 297 CG HIS A 20 6.767 -4.233 2.900 1.00 0.00 C ATOM 298 ND1 HIS A 20 6.043 -5.421 2.905 1.00 0.00 N ATOM 299 CD2 HIS A 20 8.082 -4.605 2.942 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.925 -6.435 2.943 1.00 0.00 C ATOM 301 NE2 HIS A 20 8.183 -5.992 2.970 1.00 0.00 N ATOM 0 H HIS A 20 3.960 -3.856 3.725 1.00 0.00 H new ATOM 0 HA HIS A 20 6.255 -2.363 4.974 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.322 -2.898 2.066 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.841 -2.136 2.495 1.00 0.00 H new ATOM 0 HD1 HIS A 20 5.027 -5.507 2.884 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.919 -3.923 2.952 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.649 -7.479 2.951 1.00 0.00 H new ATOM 309 N SER A 21 3.554 -0.998 4.127 1.00 0.00 N ATOM 310 CA SER A 21 2.897 0.319 3.907 1.00 0.00 C ATOM 311 C SER A 21 1.818 0.617 4.950 1.00 0.00 C ATOM 312 O SER A 21 1.349 -0.257 5.663 1.00 0.00 O ATOM 313 CB SER A 21 2.240 0.174 2.532 1.00 0.00 C ATOM 314 OG SER A 21 3.202 -0.211 1.553 1.00 0.00 O ATOM 0 H SER A 21 2.927 -1.768 4.362 1.00 0.00 H new ATOM 0 HA SER A 21 3.617 1.134 3.978 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.445 -0.570 2.580 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.777 1.118 2.243 1.00 0.00 H new ATOM 0 HG SER A 21 3.463 0.572 1.025 1.00 0.00 H new ATOM 320 N ARG A 22 1.402 1.851 5.007 1.00 0.00 N ATOM 321 CA ARG A 22 0.327 2.264 5.951 1.00 0.00 C ATOM 322 C ARG A 22 -0.746 3.027 5.162 1.00 0.00 C ATOM 323 O ARG A 22 -1.126 4.129 5.508 1.00 0.00 O ATOM 324 CB ARG A 22 1.013 3.192 6.957 1.00 0.00 C ATOM 325 CG ARG A 22 1.140 2.487 8.309 1.00 0.00 C ATOM 326 CD ARG A 22 1.233 3.530 9.435 1.00 0.00 C ATOM 327 NE ARG A 22 -0.105 4.195 9.471 1.00 0.00 N ATOM 328 CZ ARG A 22 -0.313 5.354 8.875 1.00 0.00 C ATOM 329 NH1 ARG A 22 0.648 5.960 8.207 1.00 0.00 N ATOM 330 NH2 ARG A 22 -1.494 5.907 8.944 1.00 0.00 N ATOM 0 H ARG A 22 1.769 2.605 4.427 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.153 1.423 6.451 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.000 3.475 6.590 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.438 4.111 7.068 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.280 1.838 8.473 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.025 1.851 8.316 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.463 3.058 10.390 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.025 4.252 9.237 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.874 3.744 9.967 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.572 5.534 8.144 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.467 6.855 7.753 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.245 5.443 9.455 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.665 6.803 8.487 1.00 0.00 H new ATOM 344 N CYS A 23 -1.211 2.456 4.085 1.00 0.00 N ATOM 345 CA CYS A 23 -2.239 3.143 3.245 1.00 0.00 C ATOM 346 C CYS A 23 -3.238 2.109 2.706 1.00 0.00 C ATOM 347 O CYS A 23 -3.627 2.141 1.554 1.00 0.00 O ATOM 348 CB CYS A 23 -1.425 3.782 2.107 1.00 0.00 C ATOM 349 SG CYS A 23 -2.462 4.895 1.123 1.00 0.00 S ATOM 0 H CYS A 23 -0.923 1.538 3.747 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.823 3.884 3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.582 4.335 2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.011 3.002 1.467 1.00 0.00 H new ATOM 354 N CYS A 24 -3.649 1.186 3.538 1.00 0.00 N ATOM 355 CA CYS A 24 -4.615 0.135 3.100 1.00 0.00 C ATOM 356 C CYS A 24 -5.170 -0.594 4.326 1.00 0.00 C ATOM 357 O CYS A 24 -4.788 -1.712 4.617 1.00 0.00 O ATOM 358 CB CYS A 24 -3.800 -0.818 2.222 1.00 0.00 C ATOM 359 SG CYS A 24 -4.339 -0.656 0.504 1.00 0.00 S ATOM 0 H CYS A 24 -3.353 1.116 4.512 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.466 0.547 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.738 -0.589 2.305 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.932 -1.846 2.561 1.00 0.00 H new