USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=4 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+ 178:sc= 1.2 (180deg=1.17) USER MOD Single : A 8 ASN : amide:sc= -0.0505 K(o=-0.051,f=-1.5) USER MOD Single : A 10 LYS NZ :NH3+ 151:sc= -0.111 (180deg=-0.97) USER MOD Single : A 20 HIS : no HE2:sc=-0.00552 K(o=-0.0055,f=-5.4!) USER MOD Single : A 21 SER OG : rot 104:sc= -1.32! USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 7.372 1.258 0.857 1.00 0.00 N ATOM 20 CA GLY A 2 5.903 0.971 0.873 1.00 0.00 C ATOM 21 C GLY A 2 5.117 2.031 0.076 1.00 0.00 C ATOM 22 O GLY A 2 3.899 2.040 0.103 1.00 0.00 O ATOM 0 HA2 GLY A 2 5.718 -0.016 0.450 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.546 0.948 1.903 1.00 0.00 H new ATOM 26 N GLU A 3 5.785 2.914 -0.635 1.00 0.00 N ATOM 27 CA GLU A 3 5.054 3.960 -1.423 1.00 0.00 C ATOM 28 C GLU A 3 4.088 3.320 -2.420 1.00 0.00 C ATOM 29 O GLU A 3 3.034 3.858 -2.704 1.00 0.00 O ATOM 30 CB GLU A 3 6.136 4.754 -2.166 1.00 0.00 C ATOM 31 CG GLU A 3 6.969 3.813 -3.045 1.00 0.00 C ATOM 32 CD GLU A 3 8.072 4.603 -3.740 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.970 5.064 -3.057 1.00 0.00 O ATOM 34 OE2 GLU A 3 8.008 4.730 -4.949 1.00 0.00 O ATOM 0 H GLU A 3 6.802 2.954 -0.703 1.00 0.00 H new ATOM 0 HA GLU A 3 4.456 4.598 -0.772 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.674 5.526 -2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.782 5.262 -1.450 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.404 3.021 -2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.331 3.332 -3.786 1.00 0.00 H new ATOM 41 N ARG A 4 4.449 2.186 -2.961 1.00 0.00 N ATOM 42 CA ARG A 4 3.571 1.500 -3.960 1.00 0.00 C ATOM 43 C ARG A 4 2.128 1.442 -3.467 1.00 0.00 C ATOM 44 O ARG A 4 1.198 1.589 -4.235 1.00 0.00 O ATOM 45 CB ARG A 4 4.130 0.089 -4.095 1.00 0.00 C ATOM 46 CG ARG A 4 5.535 0.138 -4.690 1.00 0.00 C ATOM 47 CD ARG A 4 5.491 0.740 -6.096 1.00 0.00 C ATOM 48 NE ARG A 4 5.351 -0.439 -7.003 1.00 0.00 N ATOM 49 CZ ARG A 4 6.112 -0.577 -8.075 1.00 0.00 C ATOM 50 NH1 ARG A 4 6.998 0.345 -8.403 1.00 0.00 N ATOM 51 NH2 ARG A 4 5.978 -1.645 -8.824 1.00 0.00 N ATOM 0 H ARG A 4 5.321 1.700 -2.753 1.00 0.00 H new ATOM 0 HA ARG A 4 3.563 2.033 -4.911 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.156 -0.395 -3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.478 -0.510 -4.731 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.188 0.733 -4.052 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.957 -0.866 -4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.653 1.428 -6.207 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.398 1.304 -6.315 1.00 0.00 H new ATOM 0 HE ARG A 4 4.654 -1.152 -6.791 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.103 1.179 -7.826 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.577 0.223 -9.234 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.292 -2.358 -8.577 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.560 -1.762 -9.654 1.00 0.00 H new ATOM 65 N CYS A 5 1.932 1.222 -2.193 1.00 0.00 N ATOM 66 CA CYS A 5 0.541 1.151 -1.670 1.00 0.00 C ATOM 67 C CYS A 5 -0.169 2.493 -1.883 1.00 0.00 C ATOM 68 O CYS A 5 -1.223 2.545 -2.481 1.00 0.00 O ATOM 69 CB CYS A 5 0.664 0.816 -0.190 1.00 0.00 C ATOM 70 SG CYS A 5 -0.946 0.267 0.424 1.00 0.00 S ATOM 0 H CYS A 5 2.669 1.090 -1.500 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.052 0.397 -2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.410 0.035 -0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.002 1.690 0.367 1.00 0.00 H new ATOM 75 N CYS A 6 0.403 3.586 -1.430 1.00 0.00 N ATOM 76 CA CYS A 6 -0.254 4.917 -1.652 1.00 0.00 C ATOM 77 C CYS A 6 -0.327 5.204 -3.158 1.00 0.00 C ATOM 78 O CYS A 6 -1.285 5.772 -3.647 1.00 0.00 O ATOM 79 CB CYS A 6 0.641 5.962 -0.979 1.00 0.00 C ATOM 80 SG CYS A 6 0.486 5.909 0.828 1.00 0.00 S ATOM 0 H CYS A 6 1.287 3.615 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.264 4.935 -1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.679 5.788 -1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.375 6.956 -1.339 1.00 0.00 H new ATOM 85 N LYS A 7 0.690 4.823 -3.894 1.00 0.00 N ATOM 86 CA LYS A 7 0.702 5.073 -5.371 1.00 0.00 C ATOM 87 C LYS A 7 -0.377 4.252 -6.086 1.00 0.00 C ATOM 88 O LYS A 7 -0.859 4.633 -7.136 1.00 0.00 O ATOM 89 CB LYS A 7 2.089 4.618 -5.845 1.00 0.00 C ATOM 90 CG LYS A 7 2.921 5.833 -6.264 1.00 0.00 C ATOM 91 CD LYS A 7 4.372 5.653 -5.802 1.00 0.00 C ATOM 92 CE LYS A 7 5.184 4.963 -6.906 1.00 0.00 C ATOM 93 NZ LYS A 7 6.525 5.612 -6.881 1.00 0.00 N ATOM 0 H LYS A 7 1.517 4.347 -3.533 1.00 0.00 H new ATOM 0 HA LYS A 7 0.501 6.121 -5.592 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.596 4.077 -5.046 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.988 3.929 -6.683 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.887 5.953 -7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.501 6.740 -5.829 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.811 6.622 -5.566 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.402 5.058 -4.889 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.263 3.891 -6.723 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.707 5.086 -7.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.141 5.164 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.425 6.624 -7.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.946 5.502 -5.936 1.00 0.00 H new ATOM 107 N ASN A 8 -0.725 3.115 -5.551 1.00 0.00 N ATOM 108 CA ASN A 8 -1.741 2.248 -6.228 1.00 0.00 C ATOM 109 C ASN A 8 -3.096 2.262 -5.510 1.00 0.00 C ATOM 110 O ASN A 8 -4.096 1.857 -6.074 1.00 0.00 O ATOM 111 CB ASN A 8 -1.126 0.852 -6.196 1.00 0.00 C ATOM 112 CG ASN A 8 -0.371 0.599 -7.487 1.00 0.00 C ATOM 113 OD1 ASN A 8 -0.959 0.552 -8.552 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.914 0.438 -7.447 1.00 0.00 N ATOM 0 H ASN A 8 -0.353 2.746 -4.676 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.953 2.599 -7.238 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.452 0.760 -5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.907 0.103 -6.067 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.434 0.272 -8.308 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.405 0.478 -6.554 1.00 0.00 H new ATOM 121 N GLY A 9 -3.149 2.710 -4.285 1.00 0.00 N ATOM 122 CA GLY A 9 -4.450 2.740 -3.551 1.00 0.00 C ATOM 123 C GLY A 9 -5.062 1.339 -3.507 1.00 0.00 C ATOM 124 O GLY A 9 -4.537 0.450 -2.860 1.00 0.00 O ATOM 0 H GLY A 9 -2.347 3.057 -3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.296 3.110 -2.537 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.137 3.430 -4.041 1.00 0.00 H new ATOM 128 N LYS A 10 -6.154 1.125 -4.198 1.00 0.00 N ATOM 129 CA LYS A 10 -6.784 -0.236 -4.203 1.00 0.00 C ATOM 130 C LYS A 10 -5.764 -1.268 -4.688 1.00 0.00 C ATOM 131 O LYS A 10 -5.740 -2.401 -4.233 1.00 0.00 O ATOM 132 CB LYS A 10 -7.957 -0.140 -5.182 1.00 0.00 C ATOM 133 CG LYS A 10 -9.045 0.771 -4.602 1.00 0.00 C ATOM 134 CD LYS A 10 -9.479 1.788 -5.663 1.00 0.00 C ATOM 135 CE LYS A 10 -10.306 1.085 -6.754 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.581 0.671 -6.094 1.00 0.00 N ATOM 0 H LYS A 10 -6.636 1.829 -4.757 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.117 -0.543 -3.212 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.613 0.253 -6.139 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.365 -1.133 -5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.900 0.176 -4.282 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.669 1.288 -3.719 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.069 2.580 -5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.603 2.261 -6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.499 1.755 -7.592 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.774 0.222 -7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.346 0.651 -6.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.466 -0.276 -5.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.820 1.350 -5.343 1.00 0.00 H new ATOM 150 N ARG A 11 -4.902 -0.874 -5.589 1.00 0.00 N ATOM 151 CA ARG A 11 -3.859 -1.817 -6.089 1.00 0.00 C ATOM 152 C ARG A 11 -2.730 -1.915 -5.058 1.00 0.00 C ATOM 153 O ARG A 11 -1.948 -2.845 -5.060 1.00 0.00 O ATOM 154 CB ARG A 11 -3.349 -1.220 -7.408 1.00 0.00 C ATOM 155 CG ARG A 11 -4.468 -1.244 -8.451 1.00 0.00 C ATOM 156 CD ARG A 11 -4.147 -0.254 -9.574 1.00 0.00 C ATOM 157 NE ARG A 11 -3.139 -0.948 -10.434 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.522 -1.735 -11.423 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.798 -1.964 -11.642 1.00 0.00 N ATOM 160 NH2 ARG A 11 -2.625 -2.300 -12.187 1.00 0.00 N ATOM 0 H ARG A 11 -4.876 0.059 -6.000 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.248 -2.823 -6.245 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.010 -0.197 -7.248 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.491 -1.788 -7.768 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.577 -2.249 -8.859 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.419 -0.985 -7.985 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.042 -0.000 -10.143 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.748 0.678 -9.175 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.144 -0.812 -10.255 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.503 -1.532 -11.045 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.082 -2.574 -12.409 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.633 -2.133 -12.018 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.917 -2.909 -12.952 1.00 0.00 H new ATOM 174 N GLY A 12 -2.655 -0.957 -4.175 1.00 0.00 N ATOM 175 CA GLY A 12 -1.606 -0.965 -3.124 1.00 0.00 C ATOM 176 C GLY A 12 -1.970 -2.017 -2.082 1.00 0.00 C ATOM 177 O GLY A 12 -1.131 -2.785 -1.648 1.00 0.00 O ATOM 0 H GLY A 12 -3.288 -0.158 -4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.633 -1.187 -3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.529 0.018 -2.659 1.00 0.00 H new ATOM 181 N CYS A 13 -3.215 -2.059 -1.675 1.00 0.00 N ATOM 182 CA CYS A 13 -3.647 -3.072 -0.660 1.00 0.00 C ATOM 183 C CYS A 13 -3.100 -4.454 -1.029 1.00 0.00 C ATOM 184 O CYS A 13 -3.148 -4.863 -2.176 1.00 0.00 O ATOM 185 CB CYS A 13 -5.177 -3.065 -0.710 1.00 0.00 C ATOM 186 SG CYS A 13 -5.804 -1.723 0.328 1.00 0.00 S ATOM 0 H CYS A 13 -3.952 -1.435 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.276 -2.840 0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.518 -2.935 -1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.568 -4.021 -0.363 1.00 0.00 H new ATOM 191 N GLY A 14 -2.566 -5.164 -0.070 1.00 0.00 N ATOM 192 CA GLY A 14 -1.998 -6.514 -0.349 1.00 0.00 C ATOM 193 C GLY A 14 -0.939 -6.829 0.710 1.00 0.00 C ATOM 194 O GLY A 14 -0.477 -5.944 1.408 1.00 0.00 O ATOM 0 H GLY A 14 -2.499 -4.863 0.902 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.786 -7.267 -0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.556 -6.539 -1.345 1.00 0.00 H new ATOM 198 N ARG A 15 -0.561 -8.074 0.837 1.00 0.00 N ATOM 199 CA ARG A 15 0.463 -8.462 1.856 1.00 0.00 C ATOM 200 C ARG A 15 1.654 -7.491 1.843 1.00 0.00 C ATOM 201 O ARG A 15 2.065 -7.004 2.881 1.00 0.00 O ATOM 202 CB ARG A 15 0.895 -9.875 1.445 1.00 0.00 C ATOM 203 CG ARG A 15 2.072 -10.334 2.310 1.00 0.00 C ATOM 204 CD ARG A 15 1.558 -11.188 3.476 1.00 0.00 C ATOM 205 NE ARG A 15 0.970 -12.411 2.844 1.00 0.00 N ATOM 206 CZ ARG A 15 0.596 -13.436 3.580 1.00 0.00 C ATOM 207 NH1 ARG A 15 0.696 -13.396 4.890 1.00 0.00 N ATOM 208 NH2 ARG A 15 0.094 -14.495 3.002 1.00 0.00 N ATOM 0 H ARG A 15 -0.920 -8.846 0.275 1.00 0.00 H new ATOM 0 HA ARG A 15 0.068 -8.430 2.872 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.060 -10.566 1.556 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.180 -9.886 0.393 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.775 -10.910 1.708 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.614 -9.469 2.692 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.367 -11.449 4.158 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.811 -10.649 4.058 1.00 0.00 H new ATOM 0 HE ARG A 15 0.858 -12.450 1.831 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.067 -12.564 5.348 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.402 -14.197 5.449 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.006 -14.523 1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.198 -15.293 3.566 1.00 0.00 H new ATOM 222 N TRP A 16 2.213 -7.204 0.690 1.00 0.00 N ATOM 223 CA TRP A 16 3.377 -6.262 0.642 1.00 0.00 C ATOM 224 C TRP A 16 3.012 -4.938 1.310 1.00 0.00 C ATOM 225 O TRP A 16 3.604 -4.555 2.293 1.00 0.00 O ATOM 226 CB TRP A 16 3.661 -6.025 -0.836 1.00 0.00 C ATOM 227 CG TRP A 16 4.963 -5.303 -0.965 1.00 0.00 C ATOM 228 CD1 TRP A 16 6.168 -5.904 -1.016 1.00 0.00 C ATOM 229 CD2 TRP A 16 5.219 -3.865 -1.047 1.00 0.00 C ATOM 230 NE1 TRP A 16 7.149 -4.946 -1.129 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.618 -3.669 -1.159 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.390 -2.725 -1.044 1.00 0.00 C ATOM 233 CZ2 TRP A 16 7.169 -2.388 -1.258 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.946 -1.443 -1.146 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.329 -1.275 -1.255 1.00 0.00 C ATOM 0 H TRP A 16 1.917 -7.578 -0.212 1.00 0.00 H new ATOM 0 HA TRP A 16 4.242 -6.672 1.164 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.701 -6.974 -1.370 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.859 -5.440 -1.286 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.337 -6.970 -0.975 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.146 -5.152 -1.184 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.319 -2.840 -0.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.239 -2.261 -1.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.300 -0.577 -1.140 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.747 -0.283 -1.337 1.00 0.00 H new ATOM 246 N CYS A 17 2.035 -4.240 0.794 1.00 0.00 N ATOM 247 CA CYS A 17 1.643 -2.948 1.424 1.00 0.00 C ATOM 248 C CYS A 17 1.212 -3.191 2.868 1.00 0.00 C ATOM 249 O CYS A 17 1.615 -2.493 3.765 1.00 0.00 O ATOM 250 CB CYS A 17 0.461 -2.429 0.608 1.00 0.00 C ATOM 251 SG CYS A 17 -0.537 -1.303 1.625 1.00 0.00 S ATOM 0 H CYS A 17 1.496 -4.507 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 17 2.467 -2.235 1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.820 -1.910 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.151 -3.263 0.265 1.00 0.00 H new ATOM 256 N ARG A 18 0.390 -4.174 3.092 1.00 0.00 N ATOM 257 CA ARG A 18 -0.079 -4.460 4.487 1.00 0.00 C ATOM 258 C ARG A 18 1.102 -4.504 5.467 1.00 0.00 C ATOM 259 O ARG A 18 1.019 -4.003 6.578 1.00 0.00 O ATOM 260 CB ARG A 18 -0.777 -5.820 4.401 1.00 0.00 C ATOM 261 CG ARG A 18 -2.271 -5.596 4.180 1.00 0.00 C ATOM 262 CD ARG A 18 -2.924 -6.880 3.673 1.00 0.00 C ATOM 263 NE ARG A 18 -3.188 -7.682 4.906 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.283 -8.399 5.028 1.00 0.00 C ATOM 265 NH1 ARG A 18 -5.168 -8.445 4.065 1.00 0.00 N ATOM 266 NH2 ARG A 18 -4.473 -9.104 6.112 1.00 0.00 N ATOM 0 H ARG A 18 0.018 -4.796 2.374 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.748 -3.684 4.859 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.359 -6.407 3.583 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.612 -6.387 5.317 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.742 -5.283 5.112 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.424 -4.792 3.460 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.847 -6.669 3.133 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.267 -7.414 2.986 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.507 -7.673 5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.013 -7.920 3.204 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.013 -9.006 4.175 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.774 -9.095 6.855 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.320 -9.663 6.215 1.00 0.00 H new ATOM 280 N ASP A 19 2.198 -5.105 5.075 1.00 0.00 N ATOM 281 CA ASP A 19 3.379 -5.178 5.991 1.00 0.00 C ATOM 282 C ASP A 19 4.385 -4.056 5.708 1.00 0.00 C ATOM 283 O ASP A 19 4.980 -3.507 6.615 1.00 0.00 O ATOM 284 CB ASP A 19 4.034 -6.526 5.697 1.00 0.00 C ATOM 285 CG ASP A 19 4.723 -7.033 6.957 1.00 0.00 C ATOM 286 OD1 ASP A 19 4.028 -7.342 7.908 1.00 0.00 O ATOM 287 OD2 ASP A 19 5.936 -7.100 6.955 1.00 0.00 O ATOM 0 H ASP A 19 2.326 -5.547 4.165 1.00 0.00 H new ATOM 0 HA ASP A 19 3.068 -5.071 7.030 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.284 -7.244 5.364 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.758 -6.424 4.888 1.00 0.00 H new ATOM 292 N HIS A 20 4.605 -3.748 4.455 1.00 0.00 N ATOM 293 CA HIS A 20 5.611 -2.697 4.079 1.00 0.00 C ATOM 294 C HIS A 20 4.982 -1.305 3.966 1.00 0.00 C ATOM 295 O HIS A 20 5.681 -0.327 3.772 1.00 0.00 O ATOM 296 CB HIS A 20 6.127 -3.125 2.696 1.00 0.00 C ATOM 297 CG HIS A 20 6.773 -4.484 2.771 1.00 0.00 C ATOM 298 ND1 HIS A 20 6.032 -5.653 2.790 1.00 0.00 N ATOM 299 CD2 HIS A 20 8.085 -4.877 2.809 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.891 -6.684 2.836 1.00 0.00 C ATOM 301 NE2 HIS A 20 8.158 -6.268 2.849 1.00 0.00 N ATOM 0 H HIS A 20 4.128 -4.182 3.665 1.00 0.00 H new ATOM 0 HA HIS A 20 6.391 -2.625 4.837 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.302 -3.147 1.984 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.846 -2.394 2.327 1.00 0.00 H new ATOM 0 HD1 HIS A 20 5.014 -5.719 2.772 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.934 -4.210 2.808 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.593 -7.722 2.860 1.00 0.00 H new ATOM 309 N SER A 21 3.684 -1.198 4.042 1.00 0.00 N ATOM 310 CA SER A 21 3.028 0.133 3.889 1.00 0.00 C ATOM 311 C SER A 21 1.883 0.321 4.890 1.00 0.00 C ATOM 312 O SER A 21 1.330 -0.622 5.427 1.00 0.00 O ATOM 313 CB SER A 21 2.455 0.111 2.470 1.00 0.00 C ATOM 314 OG SER A 21 2.198 1.440 2.034 1.00 0.00 O ATOM 0 H SER A 21 3.046 -1.978 4.204 1.00 0.00 H new ATOM 0 HA SER A 21 3.734 0.944 4.066 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.157 -0.375 1.792 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.535 -0.473 2.448 1.00 0.00 H new ATOM 0 HG SER A 21 2.892 1.716 1.399 1.00 0.00 H new ATOM 320 N ARG A 22 1.489 1.545 5.091 1.00 0.00 N ATOM 321 CA ARG A 22 0.341 1.842 5.996 1.00 0.00 C ATOM 322 C ARG A 22 -0.642 2.709 5.204 1.00 0.00 C ATOM 323 O ARG A 22 -1.167 3.698 5.684 1.00 0.00 O ATOM 324 CB ARG A 22 0.932 2.602 7.191 1.00 0.00 C ATOM 325 CG ARG A 22 2.018 1.749 7.871 1.00 0.00 C ATOM 326 CD ARG A 22 1.396 0.923 9.003 1.00 0.00 C ATOM 327 NE ARG A 22 2.386 -0.168 9.279 1.00 0.00 N ATOM 328 CZ ARG A 22 2.264 -1.364 8.725 1.00 0.00 C ATOM 329 NH1 ARG A 22 1.284 -1.633 7.889 1.00 0.00 N ATOM 330 NH2 ARG A 22 3.134 -2.294 9.010 1.00 0.00 N ATOM 0 H ARG A 22 1.918 2.365 4.662 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.186 0.956 6.351 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.357 3.548 6.857 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.145 2.841 7.906 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.485 1.088 7.141 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.804 2.392 8.267 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.225 1.534 9.889 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.430 0.513 8.707 1.00 0.00 H new ATOM 0 HE ARG A 22 3.169 0.015 9.906 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.600 -0.913 7.657 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.209 -2.561 7.473 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.899 -2.096 9.655 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.049 -3.219 8.588 1.00 0.00 H new ATOM 344 N CYS A 23 -0.860 2.347 3.963 1.00 0.00 N ATOM 345 CA CYS A 23 -1.769 3.138 3.082 1.00 0.00 C ATOM 346 C CYS A 23 -2.970 2.278 2.651 1.00 0.00 C ATOM 347 O CYS A 23 -3.614 2.550 1.658 1.00 0.00 O ATOM 348 CB CYS A 23 -0.886 3.477 1.874 1.00 0.00 C ATOM 349 SG CYS A 23 -1.320 5.093 1.208 1.00 0.00 S ATOM 0 H CYS A 23 -0.442 1.529 3.521 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.181 4.022 3.568 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.163 3.469 2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.006 2.716 1.103 1.00 0.00 H new ATOM 354 N CYS A 24 -3.275 1.236 3.388 1.00 0.00 N ATOM 355 CA CYS A 24 -4.426 0.360 3.018 1.00 0.00 C ATOM 356 C CYS A 24 -5.250 0.035 4.268 1.00 0.00 C ATOM 357 O CYS A 24 -4.706 -0.158 5.341 1.00 0.00 O ATOM 358 CB CYS A 24 -3.790 -0.911 2.436 1.00 0.00 C ATOM 359 SG CYS A 24 -5.075 -2.157 2.161 1.00 0.00 S ATOM 0 H CYS A 24 -2.774 0.956 4.231 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.101 0.832 2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.285 -0.681 1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.034 -1.298 3.119 1.00 0.00 H new