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+ -129:sc=-0.00637 (180deg=-0.182) USER MOD Single : A 8 ASN : amide:sc= -1.16 K(o=-1.2,f=-7!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= 0.327 K(o=0.33,f=-7.2!) USER MOD Single : A 21 SER OG : rot -104:sc= -0.0811 USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 7.375 0.768 0.249 1.00 0.00 N ATOM 20 CA GLY A 2 5.920 0.699 0.595 1.00 0.00 C ATOM 21 C GLY A 2 5.136 1.780 -0.164 1.00 0.00 C ATOM 22 O GLY A 2 3.941 1.649 -0.370 1.00 0.00 O ATOM 0 HA2 GLY A 2 5.527 -0.287 0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.789 0.832 1.669 1.00 0.00 H new ATOM 26 N GLU A 3 5.784 2.848 -0.576 1.00 0.00 N ATOM 27 CA GLU A 3 5.069 3.945 -1.318 1.00 0.00 C ATOM 28 C GLU A 3 4.181 3.385 -2.437 1.00 0.00 C ATOM 29 O GLU A 3 3.106 3.898 -2.700 1.00 0.00 O ATOM 30 CB GLU A 3 6.178 4.835 -1.907 1.00 0.00 C ATOM 31 CG GLU A 3 7.162 3.987 -2.723 1.00 0.00 C ATOM 32 CD GLU A 3 8.172 4.892 -3.420 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.156 5.240 -2.795 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.956 5.211 -4.572 1.00 0.00 O ATOM 0 H GLU A 3 6.781 3.009 -0.430 1.00 0.00 H new ATOM 0 HA GLU A 3 4.406 4.499 -0.653 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.738 5.605 -2.541 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.708 5.348 -1.104 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.680 3.285 -2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.621 3.395 -3.461 1.00 0.00 H new ATOM 41 N ARG A 4 4.622 2.344 -3.091 1.00 0.00 N ATOM 42 CA ARG A 4 3.821 1.737 -4.197 1.00 0.00 C ATOM 43 C ARG A 4 2.401 1.401 -3.720 1.00 0.00 C ATOM 44 O ARG A 4 1.475 1.336 -4.512 1.00 0.00 O ATOM 45 CB ARG A 4 4.618 0.481 -4.611 1.00 0.00 C ATOM 46 CG ARG A 4 3.842 -0.807 -4.311 1.00 0.00 C ATOM 47 CD ARG A 4 2.933 -1.158 -5.494 1.00 0.00 C ATOM 48 NE ARG A 4 2.836 -2.645 -5.475 1.00 0.00 N ATOM 49 CZ ARG A 4 1.819 -3.262 -6.032 1.00 0.00 C ATOM 50 NH1 ARG A 4 0.910 -2.588 -6.692 1.00 0.00 N ATOM 51 NH2 ARG A 4 1.736 -4.562 -5.956 1.00 0.00 N ATOM 0 H ARG A 4 5.512 1.882 -2.905 1.00 0.00 H new ATOM 0 HA ARG A 4 3.684 2.412 -5.041 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.846 0.529 -5.676 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.571 0.464 -4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.537 -1.625 -4.121 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.245 -0.680 -3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.951 -0.697 -5.388 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.353 -0.801 -6.434 1.00 0.00 H new ATOM 0 HE ARG A 4 3.569 -3.191 -5.023 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.988 -1.575 -6.777 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.124 -3.077 -7.121 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.458 -5.091 -5.467 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.949 -5.049 -6.386 1.00 0.00 H new ATOM 65 N CYS A 5 2.221 1.183 -2.441 1.00 0.00 N ATOM 66 CA CYS A 5 0.863 0.846 -1.923 1.00 0.00 C ATOM 67 C CYS A 5 -0.095 2.028 -2.116 1.00 0.00 C ATOM 68 O CYS A 5 -1.007 1.959 -2.916 1.00 0.00 O ATOM 69 CB CYS A 5 1.055 0.532 -0.436 1.00 0.00 C ATOM 70 SG CYS A 5 -0.565 0.528 0.374 1.00 0.00 S ATOM 0 H CYS A 5 2.956 1.224 -1.735 1.00 0.00 H new ATOM 0 HA CYS A 5 0.424 0.001 -2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.540 -0.437 -0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.706 1.275 0.026 1.00 0.00 H new ATOM 75 N CYS A 6 0.100 3.111 -1.399 1.00 0.00 N ATOM 76 CA CYS A 6 -0.813 4.294 -1.554 1.00 0.00 C ATOM 77 C CYS A 6 -0.752 4.800 -2.996 1.00 0.00 C ATOM 78 O CYS A 6 -1.750 5.217 -3.554 1.00 0.00 O ATOM 79 CB CYS A 6 -0.302 5.370 -0.580 1.00 0.00 C ATOM 80 SG CYS A 6 0.141 4.608 0.997 1.00 0.00 S ATOM 0 H CYS A 6 0.848 3.228 -0.716 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.850 4.037 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.564 5.877 -1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.070 6.128 -0.425 1.00 0.00 H new ATOM 85 N LYS A 7 0.405 4.748 -3.614 1.00 0.00 N ATOM 86 CA LYS A 7 0.516 5.208 -5.031 1.00 0.00 C ATOM 87 C LYS A 7 -0.537 4.501 -5.891 1.00 0.00 C ATOM 88 O LYS A 7 -1.062 5.059 -6.837 1.00 0.00 O ATOM 89 CB LYS A 7 1.918 4.794 -5.487 1.00 0.00 C ATOM 90 CG LYS A 7 2.916 5.914 -5.181 1.00 0.00 C ATOM 91 CD LYS A 7 3.117 6.781 -6.433 1.00 0.00 C ATOM 92 CE LYS A 7 4.046 6.063 -7.423 1.00 0.00 C ATOM 93 NZ LYS A 7 5.429 6.292 -6.913 1.00 0.00 N ATOM 0 H LYS A 7 1.272 4.408 -3.198 1.00 0.00 H new ATOM 0 HA LYS A 7 0.357 6.282 -5.124 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.219 3.878 -4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.914 4.580 -6.556 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.549 6.526 -4.357 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.868 5.490 -4.863 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.155 6.983 -6.904 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.544 7.745 -6.154 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.818 4.998 -7.473 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.929 6.462 -8.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.027 6.656 -7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.403 6.985 -6.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.823 5.395 -6.563 1.00 0.00 H new ATOM 107 N ASN A 8 -0.831 3.273 -5.567 1.00 0.00 N ATOM 108 CA ASN A 8 -1.832 2.497 -6.356 1.00 0.00 C ATOM 109 C ASN A 8 -3.158 2.358 -5.600 1.00 0.00 C ATOM 110 O ASN A 8 -4.173 2.010 -6.178 1.00 0.00 O ATOM 111 CB ASN A 8 -1.191 1.125 -6.554 1.00 0.00 C ATOM 112 CG ASN A 8 -0.593 1.040 -7.950 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.307 0.976 -8.922 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.692 1.027 -8.087 1.00 0.00 N ATOM 0 H ASN A 8 -0.418 2.768 -4.783 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.070 2.992 -7.298 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.416 0.962 -5.805 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.936 0.341 -6.418 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.105 0.963 -9.017 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.293 1.081 -7.265 1.00 0.00 H new ATOM 121 N GLY A 9 -3.166 2.615 -4.320 1.00 0.00 N ATOM 122 CA GLY A 9 -4.428 2.490 -3.532 1.00 0.00 C ATOM 123 C GLY A 9 -4.977 1.070 -3.668 1.00 0.00 C ATOM 124 O GLY A 9 -4.364 0.121 -3.218 1.00 0.00 O ATOM 0 H GLY A 9 -2.350 2.908 -3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.238 2.719 -2.483 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.164 3.211 -3.888 1.00 0.00 H new ATOM 128 N LYS A 10 -6.116 0.914 -4.295 1.00 0.00 N ATOM 129 CA LYS A 10 -6.696 -0.455 -4.470 1.00 0.00 C ATOM 130 C LYS A 10 -5.678 -1.373 -5.157 1.00 0.00 C ATOM 131 O LYS A 10 -5.656 -2.568 -4.936 1.00 0.00 O ATOM 132 CB LYS A 10 -7.929 -0.261 -5.355 1.00 0.00 C ATOM 133 CG LYS A 10 -9.096 0.260 -4.508 1.00 0.00 C ATOM 134 CD LYS A 10 -9.695 -0.897 -3.703 1.00 0.00 C ATOM 135 CE LYS A 10 -11.118 -1.176 -4.194 1.00 0.00 C ATOM 136 NZ LYS A 10 -12.010 -0.461 -3.233 1.00 0.00 N ATOM 0 H LYS A 10 -6.669 1.673 -4.693 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.953 -0.918 -3.518 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.706 0.443 -6.157 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.202 -1.205 -5.827 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.750 1.045 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.857 0.703 -5.150 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.079 -1.789 -3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.707 -0.648 -2.642 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.262 -0.812 -5.211 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.328 -2.245 -4.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.003 -0.607 -3.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.856 -0.833 -2.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.793 0.556 -3.248 1.00 0.00 H new ATOM 150 N ARG A 11 -4.833 -0.819 -5.978 1.00 0.00 N ATOM 151 CA ARG A 11 -3.802 -1.649 -6.673 1.00 0.00 C ATOM 152 C ARG A 11 -2.566 -1.840 -5.784 1.00 0.00 C ATOM 153 O ARG A 11 -1.657 -2.570 -6.123 1.00 0.00 O ATOM 154 CB ARG A 11 -3.431 -0.853 -7.920 1.00 0.00 C ATOM 155 CG ARG A 11 -4.625 -0.798 -8.872 1.00 0.00 C ATOM 156 CD ARG A 11 -4.391 0.301 -9.913 1.00 0.00 C ATOM 157 NE ARG A 11 -3.496 -0.326 -10.934 1.00 0.00 N ATOM 158 CZ ARG A 11 -2.582 0.380 -11.567 1.00 0.00 C ATOM 159 NH1 ARG A 11 -2.418 1.655 -11.316 1.00 0.00 N ATOM 160 NH2 ARG A 11 -1.831 -0.200 -12.466 1.00 0.00 N ATOM 0 H ARG A 11 -4.809 0.176 -6.201 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.177 -2.645 -6.910 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.129 0.157 -7.642 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.578 -1.315 -8.417 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.756 -1.761 -9.366 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.540 -0.598 -8.315 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.330 0.631 -10.358 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.926 1.179 -9.464 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.595 -1.319 -11.144 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.003 2.117 -10.620 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.705 2.186 -11.816 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.956 -1.191 -12.672 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.120 0.339 -12.961 1.00 0.00 H new ATOM 174 N GLY A 12 -2.524 -1.174 -4.663 1.00 0.00 N ATOM 175 CA GLY A 12 -1.350 -1.293 -3.747 1.00 0.00 C ATOM 176 C GLY A 12 -1.732 -2.077 -2.483 1.00 0.00 C ATOM 177 O GLY A 12 -0.885 -2.673 -1.846 1.00 0.00 O ATOM 0 H GLY A 12 -3.259 -0.546 -4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.530 -1.796 -4.260 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.993 -0.300 -3.473 1.00 0.00 H new ATOM 181 N CYS A 13 -2.989 -2.076 -2.109 1.00 0.00 N ATOM 182 CA CYS A 13 -3.414 -2.823 -0.881 1.00 0.00 C ATOM 183 C CYS A 13 -3.086 -4.315 -1.035 1.00 0.00 C ATOM 184 O CYS A 13 -3.285 -4.900 -2.085 1.00 0.00 O ATOM 185 CB CYS A 13 -4.929 -2.604 -0.780 1.00 0.00 C ATOM 186 SG CYS A 13 -5.282 -0.958 -0.100 1.00 0.00 S ATOM 0 H CYS A 13 -3.740 -1.591 -2.600 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.899 -2.476 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.384 -2.704 -1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.373 -3.371 -0.145 1.00 0.00 H new ATOM 191 N GLY A 14 -2.582 -4.929 0.004 1.00 0.00 N ATOM 192 CA GLY A 14 -2.235 -6.379 -0.067 1.00 0.00 C ATOM 193 C GLY A 14 -1.178 -6.691 0.994 1.00 0.00 C ATOM 194 O GLY A 14 -0.736 -5.808 1.708 1.00 0.00 O ATOM 0 H GLY A 14 -2.395 -4.485 0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.124 -6.987 0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.858 -6.628 -1.059 1.00 0.00 H new ATOM 198 N ARG A 15 -0.771 -7.935 1.108 1.00 0.00 N ATOM 199 CA ARG A 15 0.257 -8.306 2.136 1.00 0.00 C ATOM 200 C ARG A 15 1.488 -7.395 2.009 1.00 0.00 C ATOM 201 O ARG A 15 2.026 -6.934 2.998 1.00 0.00 O ATOM 202 CB ARG A 15 0.583 -9.796 1.877 1.00 0.00 C ATOM 203 CG ARG A 15 1.970 -9.989 1.238 1.00 0.00 C ATOM 204 CD ARG A 15 2.660 -11.185 1.893 1.00 0.00 C ATOM 205 NE ARG A 15 3.233 -10.643 3.166 1.00 0.00 N ATOM 206 CZ ARG A 15 4.443 -10.116 3.192 1.00 0.00 C ATOM 207 NH1 ARG A 15 5.163 -10.035 2.095 1.00 0.00 N ATOM 208 NH2 ARG A 15 4.923 -9.652 4.315 1.00 0.00 N ATOM 0 H ARG A 15 -1.106 -8.709 0.534 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.100 -8.172 3.157 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.540 -10.344 2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.178 -10.224 1.224 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.870 -10.154 0.165 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.572 -9.090 1.368 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.953 -11.992 2.089 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.440 -11.593 1.250 1.00 0.00 H new ATOM 0 HE ARG A 15 2.682 -10.682 4.023 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.788 -10.381 1.212 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.097 -9.626 2.127 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.363 -9.698 5.167 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.857 -9.244 4.340 1.00 0.00 H new ATOM 222 N TRP A 16 1.920 -7.111 0.803 1.00 0.00 N ATOM 223 CA TRP A 16 3.094 -6.203 0.622 1.00 0.00 C ATOM 224 C TRP A 16 2.802 -4.880 1.316 1.00 0.00 C ATOM 225 O TRP A 16 3.482 -4.500 2.240 1.00 0.00 O ATOM 226 CB TRP A 16 3.207 -5.994 -0.883 1.00 0.00 C ATOM 227 CG TRP A 16 4.500 -5.316 -1.187 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.661 -5.956 -1.436 1.00 0.00 C ATOM 229 CD2 TRP A 16 4.785 -3.888 -1.280 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.640 -5.022 -1.673 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.151 -3.730 -1.601 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.003 -2.732 -1.130 1.00 0.00 C ATOM 233 CZ2 TRP A 16 6.723 -2.467 -1.761 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.573 -1.461 -1.290 1.00 0.00 C ATOM 235 CH2 TRP A 16 5.928 -1.331 -1.611 1.00 0.00 C ATOM 0 H TRP A 16 1.511 -7.468 -0.060 1.00 0.00 H new ATOM 0 HA TRP A 16 4.014 -6.610 1.041 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.154 -6.952 -1.400 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.373 -5.391 -1.242 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.798 -7.027 -1.447 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.612 -5.254 -1.878 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.954 -2.822 -0.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.772 -2.370 -1.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.963 -0.579 -1.165 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.359 -0.350 -1.743 1.00 0.00 H new ATOM 246 N CYS A 17 1.775 -4.195 0.899 1.00 0.00 N ATOM 247 CA CYS A 17 1.432 -2.905 1.562 1.00 0.00 C ATOM 248 C CYS A 17 1.132 -3.164 3.039 1.00 0.00 C ATOM 249 O CYS A 17 1.627 -2.488 3.906 1.00 0.00 O ATOM 250 CB CYS A 17 0.195 -2.385 0.832 1.00 0.00 C ATOM 251 SG CYS A 17 -0.481 -0.967 1.729 1.00 0.00 S ATOM 0 H CYS A 17 1.161 -4.470 0.132 1.00 0.00 H new ATOM 0 HA CYS A 17 2.243 -2.179 1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.455 -2.095 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.555 -3.173 0.757 1.00 0.00 H new ATOM 256 N ARG A 18 0.338 -4.149 3.333 1.00 0.00 N ATOM 257 CA ARG A 18 0.024 -4.452 4.767 1.00 0.00 C ATOM 258 C ARG A 18 1.313 -4.533 5.599 1.00 0.00 C ATOM 259 O ARG A 18 1.368 -4.070 6.723 1.00 0.00 O ATOM 260 CB ARG A 18 -0.660 -5.814 4.742 1.00 0.00 C ATOM 261 CG ARG A 18 -1.375 -6.054 6.074 1.00 0.00 C ATOM 262 CD ARG A 18 -1.485 -7.562 6.334 1.00 0.00 C ATOM 263 NE ARG A 18 -0.085 -8.037 6.580 1.00 0.00 N ATOM 264 CZ ARG A 18 0.134 -9.222 7.123 1.00 0.00 C ATOM 265 NH1 ARG A 18 -0.865 -9.985 7.494 1.00 0.00 N ATOM 266 NH2 ARG A 18 1.363 -9.637 7.298 1.00 0.00 N ATOM 0 H ARG A 18 -0.110 -4.761 2.651 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.599 -3.679 5.216 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.375 -5.858 3.921 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.076 -6.599 4.566 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.827 -5.574 6.884 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.368 -5.605 6.051 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.124 -7.765 7.194 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.928 -8.075 5.480 1.00 0.00 H new ATOM 0 HE ARG A 18 0.704 -7.442 6.327 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.825 -9.666 7.365 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.682 -10.897 7.912 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.146 -9.047 7.016 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.538 -10.551 7.717 1.00 0.00 H new ATOM 280 N ASP A 19 2.342 -5.129 5.056 1.00 0.00 N ATOM 281 CA ASP A 19 3.618 -5.255 5.817 1.00 0.00 C ATOM 282 C ASP A 19 4.588 -4.103 5.506 1.00 0.00 C ATOM 283 O ASP A 19 5.371 -3.706 6.345 1.00 0.00 O ATOM 284 CB ASP A 19 4.223 -6.586 5.362 1.00 0.00 C ATOM 285 CG ASP A 19 4.438 -7.490 6.567 1.00 0.00 C ATOM 286 OD1 ASP A 19 5.370 -7.245 7.309 1.00 0.00 O ATOM 287 OD2 ASP A 19 3.668 -8.417 6.725 1.00 0.00 O ATOM 0 H ASP A 19 2.353 -5.533 4.120 1.00 0.00 H new ATOM 0 HA ASP A 19 3.437 -5.217 6.891 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.561 -7.071 4.645 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.171 -6.411 4.853 1.00 0.00 H new ATOM 292 N HIS A 20 4.571 -3.585 4.308 1.00 0.00 N ATOM 293 CA HIS A 20 5.529 -2.486 3.951 1.00 0.00 C ATOM 294 C HIS A 20 4.838 -1.113 3.889 1.00 0.00 C ATOM 295 O HIS A 20 5.476 -0.113 3.614 1.00 0.00 O ATOM 296 CB HIS A 20 6.038 -2.844 2.546 1.00 0.00 C ATOM 297 CG HIS A 20 6.657 -4.221 2.526 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.893 -5.378 2.565 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.958 -4.643 2.440 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.734 -6.425 2.504 1.00 0.00 C ATOM 301 NE2 HIS A 20 8.007 -6.032 2.426 1.00 0.00 N ATOM 0 H HIS A 20 3.939 -3.870 3.560 1.00 0.00 H new ATOM 0 HA HIS A 20 6.318 -2.410 4.699 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.212 -2.803 1.835 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.773 -2.107 2.224 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.876 -5.426 2.629 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.818 -3.992 2.390 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.418 -7.458 2.517 1.00 0.00 H new ATOM 309 N SER A 21 3.552 -1.046 4.088 1.00 0.00 N ATOM 310 CA SER A 21 2.847 0.262 3.973 1.00 0.00 C ATOM 311 C SER A 21 1.758 0.427 5.035 1.00 0.00 C ATOM 312 O SER A 21 0.838 -0.362 5.123 1.00 0.00 O ATOM 313 CB SER A 21 2.191 0.189 2.599 1.00 0.00 C ATOM 314 OG SER A 21 3.183 0.159 1.585 1.00 0.00 O ATOM 0 H SER A 21 2.958 -1.840 4.325 1.00 0.00 H new ATOM 0 HA SER A 21 3.532 1.099 4.106 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.566 -0.701 2.533 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.537 1.049 2.454 1.00 0.00 H new ATOM 0 HG SER A 21 3.238 1.038 1.155 1.00 0.00 H new ATOM 320 N ARG A 22 1.819 1.478 5.801 1.00 0.00 N ATOM 321 CA ARG A 22 0.748 1.726 6.808 1.00 0.00 C ATOM 322 C ARG A 22 -0.266 2.690 6.183 1.00 0.00 C ATOM 323 O ARG A 22 -0.475 3.797 6.646 1.00 0.00 O ATOM 324 CB ARG A 22 1.452 2.348 8.014 1.00 0.00 C ATOM 325 CG ARG A 22 2.180 1.250 8.795 1.00 0.00 C ATOM 326 CD ARG A 22 1.710 1.268 10.254 1.00 0.00 C ATOM 327 NE ARG A 22 2.931 1.623 11.040 1.00 0.00 N ATOM 328 CZ ARG A 22 2.943 2.635 11.891 1.00 0.00 C ATOM 329 NH1 ARG A 22 1.857 3.345 12.122 1.00 0.00 N ATOM 330 NH2 ARG A 22 4.048 2.915 12.533 1.00 0.00 N ATOM 0 H ARG A 22 2.562 2.176 5.775 1.00 0.00 H new ATOM 0 HA ARG A 22 0.213 0.826 7.113 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.161 3.107 7.684 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.726 2.847 8.656 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.979 0.276 8.348 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.258 1.407 8.746 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.915 1.998 10.405 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.313 0.298 10.555 1.00 0.00 H new ATOM 0 HE ARG A 22 3.779 1.069 10.916 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.987 3.117 11.641 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.886 4.122 12.782 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.886 2.355 12.374 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.072 3.693 13.192 1.00 0.00 H new ATOM 344 N CYS A 23 -0.858 2.274 5.093 1.00 0.00 N ATOM 345 CA CYS A 23 -1.825 3.142 4.361 1.00 0.00 C ATOM 346 C CYS A 23 -2.558 2.304 3.296 1.00 0.00 C ATOM 347 O CYS A 23 -2.164 2.246 2.150 1.00 0.00 O ATOM 348 CB CYS A 23 -0.913 4.223 3.753 1.00 0.00 C ATOM 349 SG CYS A 23 -1.506 4.806 2.149 1.00 0.00 S ATOM 0 H CYS A 23 -0.709 1.356 4.674 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.613 3.579 4.974 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.846 5.066 4.440 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.095 3.823 3.641 1.00 0.00 H new ATOM 354 N CYS A 24 -3.617 1.638 3.688 1.00 0.00 N ATOM 355 CA CYS A 24 -4.394 0.786 2.730 1.00 0.00 C ATOM 356 C CYS A 24 -5.525 0.068 3.475 1.00 0.00 C ATOM 357 O CYS A 24 -5.285 -0.668 4.415 1.00 0.00 O ATOM 358 CB CYS A 24 -3.398 -0.232 2.165 1.00 0.00 C ATOM 359 SG CYS A 24 -3.470 -0.186 0.356 1.00 0.00 S ATOM 0 H CYS A 24 -3.981 1.648 4.641 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.846 1.379 1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.389 -0.002 2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.637 -1.232 2.526 1.00 0.00 H new