USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 197 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 Set 1.1: A 13 CYS SG : rot -136:sc= -0.625 USER MOD Set 1.2: A 16 CYS SG : rot -66:sc= -5.69! USER MOD Set 1.3: A 27 CYS SG : rot 126:sc= -2.03! USER MOD Set 1.4: A 30 CYS SG : rot -17:sc= -2.72! USER MOD Single : A 12 GLN : amide:sc= -0.685 K(o=-0.68,f=-3.6!) USER MOD Single : A 17 THR OG1 : rot 4:sc= 0.771 USER MOD Single : A 20 ASN : amide:sc= -3.98 X(o=-4,f=-3.9) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot -52:sc= -0.249 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.042 0.274 2.947 1.00 0.00 N ATOM 81 CA VAL A 9 -8.187 1.033 2.042 1.00 0.00 C ATOM 82 C VAL A 9 -7.093 0.152 1.450 1.00 0.00 C ATOM 83 O VAL A 9 -6.980 -1.026 1.787 1.00 0.00 O ATOM 84 CB VAL A 9 -7.535 2.230 2.759 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.411 3.468 2.636 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.270 1.897 4.219 1.00 0.00 C ATOM 0 HA VAL A 9 -8.825 1.403 1.239 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.579 2.442 2.280 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.934 4.303 3.149 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.544 3.716 1.583 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.383 3.272 3.088 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.809 2.754 4.710 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.211 1.658 4.714 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.600 1.040 4.281 1.00 0.00 H new ATOM 96 N GLY A 10 -6.287 0.731 0.566 1.00 0.00 N ATOM 97 CA GLY A 10 -5.212 -0.016 -0.059 1.00 0.00 C ATOM 98 C GLY A 10 -5.647 -0.695 -1.343 1.00 0.00 C ATOM 99 O GLY A 10 -6.824 -1.010 -1.518 1.00 0.00 O ATOM 0 H GLY A 10 -6.359 1.705 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.382 0.657 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.843 -0.768 0.639 1.00 0.00 H new ATOM 103 N TRP A 11 -4.696 -0.920 -2.243 1.00 0.00 N ATOM 104 CA TRP A 11 -4.989 -1.564 -3.518 1.00 0.00 C ATOM 105 C TRP A 11 -4.749 -3.068 -3.435 1.00 0.00 C ATOM 106 O TRP A 11 -3.633 -3.513 -3.168 1.00 0.00 O ATOM 107 CB TRP A 11 -4.128 -0.959 -4.628 1.00 0.00 C ATOM 108 CG TRP A 11 -2.671 -0.897 -4.284 1.00 0.00 C ATOM 109 CD1 TRP A 11 -2.013 0.141 -3.687 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.692 -1.915 -4.517 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.683 -0.171 -3.536 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.461 -1.426 -4.036 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.734 -3.191 -5.083 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.714 -2.171 -4.106 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.568 -3.929 -5.152 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.643 -3.418 -4.665 1.00 0.00 C ATOM 0 H TRP A 11 -3.717 -0.666 -2.113 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.040 -1.394 -3.750 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.254 -1.547 -5.537 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.485 0.047 -4.847 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.470 1.070 -3.379 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.024 0.434 -3.119 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.662 -3.594 -5.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.648 -1.778 -3.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.590 -4.917 -5.589 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.537 -4.020 -4.732 1.00 0.00 H new ATOM 127 N GLN A 12 -5.802 -3.844 -3.667 1.00 0.00 N ATOM 128 CA GLN A 12 -5.704 -5.298 -3.618 1.00 0.00 C ATOM 129 C GLN A 12 -4.778 -5.819 -4.712 1.00 0.00 C ATOM 130 O GLN A 12 -5.069 -5.686 -5.901 1.00 0.00 O ATOM 131 CB GLN A 12 -7.090 -5.929 -3.763 1.00 0.00 C ATOM 132 CG GLN A 12 -7.266 -7.205 -2.956 1.00 0.00 C ATOM 133 CD GLN A 12 -8.722 -7.524 -2.678 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.233 -7.249 -1.592 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.399 -8.106 -3.660 1.00 0.00 N ATOM 0 H GLN A 12 -6.732 -3.491 -3.891 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.285 -5.576 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.844 -5.206 -3.452 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.272 -6.147 -4.815 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.812 -8.037 -3.495 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.732 -7.109 -2.011 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.936 -8.316 -4.544 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.383 -8.343 -3.531 1.00 0.00 H new ATOM 144 N CYS A 13 -3.662 -6.412 -4.303 1.00 0.00 N ATOM 145 CA CYS A 13 -2.692 -6.952 -5.247 1.00 0.00 C ATOM 146 C CYS A 13 -3.390 -7.736 -6.355 1.00 0.00 C ATOM 147 O CYS A 13 -4.193 -8.634 -6.103 1.00 0.00 O ATOM 148 CB CYS A 13 -1.691 -7.854 -4.523 1.00 0.00 C ATOM 149 SG CYS A 13 -0.066 -7.967 -5.339 1.00 0.00 S ATOM 0 H CYS A 13 -3.407 -6.531 -3.323 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.157 -6.116 -5.698 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.551 -7.482 -3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.114 -8.855 -4.440 1.00 0.00 H new ATOM 0 HG CYS A 13 0.329 -9.205 -5.350 1.00 0.00 H new ATOM 154 N PRO A 14 -3.076 -7.389 -7.613 1.00 0.00 N ATOM 155 CA PRO A 14 -3.661 -8.048 -8.784 1.00 0.00 C ATOM 156 C PRO A 14 -3.166 -9.481 -8.951 1.00 0.00 C ATOM 157 O PRO A 14 -3.475 -10.143 -9.941 1.00 0.00 O ATOM 158 CB PRO A 14 -3.188 -7.179 -9.953 1.00 0.00 C ATOM 159 CG PRO A 14 -1.936 -6.537 -9.464 1.00 0.00 C ATOM 160 CD PRO A 14 -2.126 -6.328 -7.987 1.00 0.00 C ATOM 0 HA PRO A 14 -4.745 -8.129 -8.707 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.003 -7.780 -10.844 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.937 -6.434 -10.221 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.071 -7.170 -9.660 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.759 -5.589 -9.973 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.186 -6.420 -7.444 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.524 -5.337 -7.769 1.00 0.00 H new ATOM 168 N GLY A 15 -2.395 -9.953 -7.977 1.00 0.00 N ATOM 169 CA GLY A 15 -1.869 -11.305 -8.035 1.00 0.00 C ATOM 170 C GLY A 15 -2.169 -12.098 -6.779 1.00 0.00 C ATOM 171 O GLY A 15 -2.638 -13.234 -6.850 1.00 0.00 O ATOM 0 H GLY A 15 -2.125 -9.424 -7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.294 -11.820 -8.896 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.790 -11.266 -8.187 1.00 0.00 H new ATOM 175 N CYS A 16 -1.897 -11.500 -5.624 1.00 0.00 N ATOM 176 CA CYS A 16 -2.138 -12.158 -4.346 1.00 0.00 C ATOM 177 C CYS A 16 -3.312 -11.513 -3.615 1.00 0.00 C ATOM 178 O CYS A 16 -3.677 -11.928 -2.514 1.00 0.00 O ATOM 179 CB CYS A 16 -0.883 -12.096 -3.472 1.00 0.00 C ATOM 180 SG CYS A 16 -0.575 -10.463 -2.727 1.00 0.00 S ATOM 0 H CYS A 16 -1.509 -10.560 -5.547 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.384 -13.201 -4.544 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.971 -12.836 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.019 -12.377 -4.075 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.310 -9.602 -3.664 1.00 0.00 H new ATOM 185 N THR A 17 -3.901 -10.495 -4.235 1.00 0.00 N ATOM 186 CA THR A 17 -5.033 -9.792 -3.644 1.00 0.00 C ATOM 187 C THR A 17 -4.733 -9.376 -2.209 1.00 0.00 C ATOM 188 O THR A 17 -5.583 -9.498 -1.326 1.00 0.00 O ATOM 189 CB THR A 17 -6.304 -10.662 -3.660 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.143 -11.782 -2.782 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.606 -11.153 -5.067 1.00 0.00 C ATOM 0 H THR A 17 -3.613 -10.139 -5.146 1.00 0.00 H new ATOM 0 HA THR A 17 -5.204 -8.901 -4.249 1.00 0.00 H new ATOM 0 HB THR A 17 -7.140 -10.051 -3.319 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.280 -11.716 -2.323 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.508 -11.765 -5.053 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.758 -10.298 -5.726 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.769 -11.748 -5.432 1.00 0.00 H new ATOM 199 N PHE A 18 -3.520 -8.884 -1.981 1.00 0.00 N ATOM 200 CA PHE A 18 -3.108 -8.450 -0.652 1.00 0.00 C ATOM 201 C PHE A 18 -3.285 -6.942 -0.493 1.00 0.00 C ATOM 202 O PHE A 18 -2.352 -6.170 -0.715 1.00 0.00 O ATOM 203 CB PHE A 18 -1.649 -8.833 -0.396 1.00 0.00 C ATOM 204 CG PHE A 18 -1.119 -8.331 0.917 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.407 -8.998 2.096 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.332 -7.191 0.971 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.920 -8.539 3.306 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.158 -6.728 2.177 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.137 -7.402 3.346 1.00 0.00 C ATOM 0 H PHE A 18 -2.805 -8.776 -2.700 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.742 -8.952 0.079 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.556 -9.919 -0.425 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.031 -8.439 -1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.019 -9.887 2.070 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.099 -6.659 0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.152 -9.069 4.218 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.771 -5.840 2.206 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.244 -7.041 4.290 1.00 0.00 H new ATOM 219 N ILE A 19 -4.488 -6.531 -0.108 1.00 0.00 N ATOM 220 CA ILE A 19 -4.788 -5.117 0.081 1.00 0.00 C ATOM 221 C ILE A 19 -3.564 -4.359 0.584 1.00 0.00 C ATOM 222 O ILE A 19 -3.314 -4.291 1.786 1.00 0.00 O ATOM 223 CB ILE A 19 -5.947 -4.915 1.075 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.249 -5.472 0.494 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.101 -3.441 1.417 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.812 -4.637 -0.635 1.00 0.00 C ATOM 0 H ILE A 19 -5.271 -7.157 0.079 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.082 -4.724 -0.892 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.719 -5.458 1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.072 -6.485 0.133 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.992 -5.542 1.289 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.924 -3.315 2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.179 -3.074 1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.310 -2.877 0.508 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.734 -5.091 -0.998 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.021 -3.630 -0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.087 -4.588 -1.448 1.00 0.00 H new ATOM 238 N ASN A 20 -2.806 -3.787 -0.346 1.00 0.00 N ATOM 239 CA ASN A 20 -1.609 -3.031 0.002 1.00 0.00 C ATOM 240 C ASN A 20 -1.930 -1.549 0.168 1.00 0.00 C ATOM 241 O ASN A 20 -2.578 -0.943 -0.686 1.00 0.00 O ATOM 242 CB ASN A 20 -0.534 -3.215 -1.071 1.00 0.00 C ATOM 243 CG ASN A 20 0.171 -4.553 -0.961 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.993 -4.762 -0.069 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.149 -5.467 -1.870 1.00 0.00 N ATOM 0 H ASN A 20 -3.000 -3.833 -1.346 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.233 -3.411 0.952 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.990 -3.128 -2.057 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.200 -2.413 -0.987 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.292 -6.386 -1.846 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.836 -5.250 -2.592 1.00 0.00 H new ATOM 252 N LYS A 21 -1.471 -0.969 1.272 1.00 0.00 N ATOM 253 CA LYS A 21 -1.707 0.442 1.550 1.00 0.00 C ATOM 254 C LYS A 21 -1.624 1.270 0.272 1.00 0.00 C ATOM 255 O LYS A 21 -0.863 0.964 -0.646 1.00 0.00 O ATOM 256 CB LYS A 21 -0.691 0.959 2.571 1.00 0.00 C ATOM 257 CG LYS A 21 -0.808 0.297 3.934 1.00 0.00 C ATOM 258 CD LYS A 21 0.248 0.814 4.897 1.00 0.00 C ATOM 259 CE LYS A 21 0.014 0.299 6.309 1.00 0.00 C ATOM 260 NZ LYS A 21 1.002 0.857 7.273 1.00 0.00 N ATOM 0 H LYS A 21 -0.933 -1.455 1.989 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.711 0.542 1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.315 0.798 2.183 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.820 2.035 2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.800 0.483 4.346 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.705 -0.783 3.825 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.236 0.506 4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.237 1.904 4.900 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.994 0.562 6.629 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.076 -0.789 6.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.809 0.482 8.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.963 0.585 6.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.925 1.894 7.288 1.00 0.00 H new ATOM 274 N PRO A 22 -2.424 2.345 0.209 1.00 0.00 N ATOM 275 CA PRO A 22 -2.458 3.240 -0.952 1.00 0.00 C ATOM 276 C PRO A 22 -1.181 4.061 -1.088 1.00 0.00 C ATOM 277 O PRO A 22 -1.038 4.859 -2.015 1.00 0.00 O ATOM 278 CB PRO A 22 -3.652 4.152 -0.662 1.00 0.00 C ATOM 279 CG PRO A 22 -3.786 4.141 0.822 1.00 0.00 C ATOM 280 CD PRO A 22 -3.358 2.769 1.266 1.00 0.00 C ATOM 0 HA PRO A 22 -2.543 2.689 -1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.479 5.161 -1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.558 3.784 -1.144 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.162 4.911 1.276 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.814 4.346 1.123 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.875 2.795 2.243 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.207 2.090 1.348 1.00 0.00 H new ATOM 288 N THR A 23 -0.252 3.861 -0.158 1.00 0.00 N ATOM 289 CA THR A 23 1.014 4.583 -0.173 1.00 0.00 C ATOM 290 C THR A 23 2.146 3.697 -0.679 1.00 0.00 C ATOM 291 O THR A 23 3.194 4.191 -1.097 1.00 0.00 O ATOM 292 CB THR A 23 1.376 5.112 1.227 1.00 0.00 C ATOM 293 OG1 THR A 23 1.480 4.022 2.150 1.00 0.00 O ATOM 294 CG2 THR A 23 0.332 6.102 1.720 1.00 0.00 C ATOM 0 H THR A 23 -0.353 3.204 0.616 1.00 0.00 H new ATOM 0 HA THR A 23 0.888 5.428 -0.850 1.00 0.00 H new ATOM 0 HB THR A 23 2.335 5.625 1.160 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.712 4.366 3.038 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.610 6.461 2.711 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.276 6.945 1.031 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.640 5.611 1.772 1.00 0.00 H new ATOM 302 N ARG A 24 1.929 2.387 -0.639 1.00 0.00 N ATOM 303 CA ARG A 24 2.933 1.432 -1.093 1.00 0.00 C ATOM 304 C ARG A 24 2.645 0.979 -2.521 1.00 0.00 C ATOM 305 O ARG A 24 1.740 0.184 -2.776 1.00 0.00 O ATOM 306 CB ARG A 24 2.974 0.220 -0.160 1.00 0.00 C ATOM 307 CG ARG A 24 4.262 -0.580 -0.256 1.00 0.00 C ATOM 308 CD ARG A 24 4.156 -1.900 0.491 1.00 0.00 C ATOM 309 NE ARG A 24 5.455 -2.548 0.644 1.00 0.00 N ATOM 310 CZ ARG A 24 5.713 -3.468 1.567 1.00 0.00 C ATOM 311 NH1 ARG A 24 4.765 -3.847 2.414 1.00 0.00 N ATOM 312 NH2 ARG A 24 6.921 -4.013 1.644 1.00 0.00 N ATOM 0 H ARG A 24 1.067 1.962 -0.297 1.00 0.00 H new ATOM 0 HA ARG A 24 3.904 1.927 -1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.843 0.559 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.133 -0.433 -0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.495 -0.771 -1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.086 0.005 0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.720 -1.726 1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.479 -2.566 -0.044 1.00 0.00 H new ATOM 0 HE ARG A 24 6.206 -2.280 0.008 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.835 -3.432 2.358 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.966 -4.554 3.122 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.653 -3.725 0.994 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.118 -4.719 2.353 1.00 0.00 H new ATOM 326 N PRO A 25 3.433 1.494 -3.476 1.00 0.00 N ATOM 327 CA PRO A 25 3.282 1.157 -4.895 1.00 0.00 C ATOM 328 C PRO A 25 3.693 -0.280 -5.195 1.00 0.00 C ATOM 329 O PRO A 25 3.692 -0.708 -6.349 1.00 0.00 O ATOM 330 CB PRO A 25 4.224 2.140 -5.595 1.00 0.00 C ATOM 331 CG PRO A 25 5.246 2.483 -4.567 1.00 0.00 C ATOM 332 CD PRO A 25 4.532 2.447 -3.245 1.00 0.00 C ATOM 0 HA PRO A 25 2.246 1.231 -5.224 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.683 1.690 -6.475 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.690 3.028 -5.933 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.071 1.771 -4.584 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.672 3.469 -4.754 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.190 2.115 -2.442 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.158 3.431 -2.964 1.00 0.00 H new ATOM 340 N GLY A 26 4.044 -1.022 -4.149 1.00 0.00 N ATOM 341 CA GLY A 26 4.452 -2.404 -4.323 1.00 0.00 C ATOM 342 C GLY A 26 3.729 -3.345 -3.379 1.00 0.00 C ATOM 343 O GLY A 26 3.075 -2.906 -2.433 1.00 0.00 O ATOM 0 H GLY A 26 4.053 -0.691 -3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.261 -2.709 -5.352 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.527 -2.486 -4.160 1.00 0.00 H new ATOM 347 N CYS A 27 3.846 -4.643 -3.637 1.00 0.00 N ATOM 348 CA CYS A 27 3.197 -5.649 -2.805 1.00 0.00 C ATOM 349 C CYS A 27 4.149 -6.162 -1.728 1.00 0.00 C ATOM 350 O CYS A 27 5.363 -5.984 -1.825 1.00 0.00 O ATOM 351 CB CYS A 27 2.708 -6.816 -3.666 1.00 0.00 C ATOM 352 SG CYS A 27 2.498 -8.378 -2.753 1.00 0.00 S ATOM 0 H CYS A 27 4.384 -5.023 -4.416 1.00 0.00 H new ATOM 0 HA CYS A 27 2.341 -5.182 -2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.756 -6.543 -4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.416 -6.975 -4.479 1.00 0.00 H new ATOM 0 HG CYS A 27 1.296 -8.834 -2.944 1.00 0.00 H new ATOM 357 N GLU A 28 3.589 -6.798 -0.705 1.00 0.00 N ATOM 358 CA GLU A 28 4.389 -7.336 0.390 1.00 0.00 C ATOM 359 C GLU A 28 4.479 -8.857 0.302 1.00 0.00 C ATOM 360 O GLU A 28 5.531 -9.442 0.556 1.00 0.00 O ATOM 361 CB GLU A 28 3.791 -6.926 1.737 1.00 0.00 C ATOM 362 CG GLU A 28 4.530 -7.503 2.932 1.00 0.00 C ATOM 363 CD GLU A 28 3.957 -7.034 4.256 1.00 0.00 C ATOM 364 OE1 GLU A 28 2.805 -7.401 4.566 1.00 0.00 O ATOM 365 OE2 GLU A 28 4.661 -6.300 4.980 1.00 0.00 O ATOM 0 H GLU A 28 2.585 -6.954 -0.611 1.00 0.00 H new ATOM 0 HA GLU A 28 5.395 -6.925 0.307 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.793 -5.838 1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.750 -7.246 1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.490 -8.591 2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.581 -7.221 2.875 1.00 0.00 H new ATOM 372 N MET A 29 3.367 -9.490 -0.059 1.00 0.00 N ATOM 373 CA MET A 29 3.321 -10.942 -0.181 1.00 0.00 C ATOM 374 C MET A 29 4.143 -11.414 -1.375 1.00 0.00 C ATOM 375 O MET A 29 5.259 -11.911 -1.216 1.00 0.00 O ATOM 376 CB MET A 29 1.873 -11.417 -0.324 1.00 0.00 C ATOM 377 CG MET A 29 1.076 -11.335 0.968 1.00 0.00 C ATOM 378 SD MET A 29 1.199 -12.838 1.956 1.00 0.00 S ATOM 379 CE MET A 29 2.006 -12.211 3.428 1.00 0.00 C ATOM 0 H MET A 29 2.487 -9.020 -0.272 1.00 0.00 H new ATOM 0 HA MET A 29 3.750 -11.371 0.725 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.376 -10.817 -1.086 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.871 -12.448 -0.678 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.430 -10.488 1.556 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.029 -11.144 0.733 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.152 -13.025 4.138 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.973 -11.786 3.160 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.384 -11.440 3.883 1.00 0.00 H new ATOM 389 N CYS A 30 3.587 -11.256 -2.571 1.00 0.00 N ATOM 390 CA CYS A 30 4.268 -11.666 -3.793 1.00 0.00 C ATOM 391 C CYS A 30 5.079 -10.513 -4.377 1.00 0.00 C ATOM 392 O CYS A 30 5.457 -10.538 -5.549 1.00 0.00 O ATOM 393 CB CYS A 30 3.254 -12.165 -4.824 1.00 0.00 C ATOM 394 SG CYS A 30 2.127 -10.875 -5.443 1.00 0.00 S ATOM 0 H CYS A 30 2.665 -10.846 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 30 4.951 -12.478 -3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.792 -12.597 -5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.663 -12.966 -4.379 1.00 0.00 H new ATOM 0 HG CYS A 30 2.161 -9.850 -4.645 1.00 0.00 H new ATOM 399 N CYS A 31 5.342 -9.505 -3.553 1.00 0.00 N ATOM 400 CA CYS A 31 6.107 -8.342 -3.988 1.00 0.00 C ATOM 401 C CYS A 31 5.815 -8.013 -5.448 1.00 0.00 C ATOM 402 O CYS A 31 6.687 -7.535 -6.174 1.00 0.00 O ATOM 403 CB CYS A 31 7.604 -8.591 -3.798 1.00 0.00 C ATOM 404 SG CYS A 31 8.630 -7.118 -4.015 1.00 0.00 S ATOM 0 H CYS A 31 5.037 -9.470 -2.580 1.00 0.00 H new ATOM 0 HA CYS A 31 5.807 -7.491 -3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.771 -8.993 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.927 -9.354 -4.506 1.00 0.00 H new ATOM 0 HG CYS A 31 8.341 -6.551 -5.149 1.00 0.00 H new ATOM 410 N ARG A 32 4.583 -8.275 -5.873 1.00 0.00 N ATOM 411 CA ARG A 32 4.177 -8.009 -7.248 1.00 0.00 C ATOM 412 C ARG A 32 3.838 -6.534 -7.440 1.00 0.00 C ATOM 413 O ARG A 32 2.850 -6.038 -6.899 1.00 0.00 O ATOM 414 CB ARG A 32 2.970 -8.873 -7.621 1.00 0.00 C ATOM 415 CG ARG A 32 2.434 -8.599 -9.017 1.00 0.00 C ATOM 416 CD ARG A 32 0.938 -8.857 -9.099 1.00 0.00 C ATOM 417 NE ARG A 32 0.473 -8.949 -10.480 1.00 0.00 N ATOM 418 CZ ARG A 32 0.583 -10.045 -11.222 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.139 -11.138 -10.717 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.136 -10.050 -12.471 1.00 0.00 N ATOM 0 H ARG A 32 3.849 -8.671 -5.285 1.00 0.00 H new ATOM 0 HA ARG A 32 5.012 -8.260 -7.902 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.250 -9.924 -7.548 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.174 -8.704 -6.896 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.642 -7.565 -9.291 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.953 -9.230 -9.738 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.701 -9.782 -8.574 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.404 -8.055 -8.589 1.00 0.00 H new ATOM 0 HE ARG A 32 0.040 -8.126 -10.898 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.483 -11.138 -9.757 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.222 -11.979 -11.289 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.293 -9.211 -12.863 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.221 -10.892 -13.040 1.00 0.00 H new ATOM 434 N ALA A 33 4.666 -5.838 -8.213 1.00 0.00 N ATOM 435 CA ALA A 33 4.454 -4.421 -8.477 1.00 0.00 C ATOM 436 C ALA A 33 2.966 -4.088 -8.529 1.00 0.00 C ATOM 437 O ALA A 33 2.148 -4.920 -8.923 1.00 0.00 O ATOM 438 CB ALA A 33 5.132 -4.019 -9.779 1.00 0.00 C ATOM 0 H ALA A 33 5.490 -6.233 -8.667 1.00 0.00 H new ATOM 0 HA ALA A 33 4.898 -3.855 -7.658 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.965 -2.958 -9.963 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.203 -4.211 -9.706 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.714 -4.600 -10.601 1.00 0.00 H new ATOM 444 N ARG A 34 2.623 -2.869 -8.128 1.00 0.00 N ATOM 445 CA ARG A 34 1.233 -2.428 -8.127 1.00 0.00 C ATOM 446 C ARG A 34 0.737 -2.191 -9.551 1.00 0.00 C ATOM 447 O ARG A 34 1.449 -1.658 -10.402 1.00 0.00 O ATOM 448 CB ARG A 34 1.082 -1.148 -7.304 1.00 0.00 C ATOM 449 CG ARG A 34 -0.325 -0.574 -7.321 1.00 0.00 C ATOM 450 CD ARG A 34 -0.352 0.854 -6.799 1.00 0.00 C ATOM 451 NE ARG A 34 0.583 1.716 -7.516 1.00 0.00 N ATOM 452 CZ ARG A 34 0.411 2.100 -8.776 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.655 1.699 -9.454 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.306 2.886 -9.360 1.00 0.00 N ATOM 0 H ARG A 34 3.288 -2.169 -7.800 1.00 0.00 H new ATOM 0 HA ARG A 34 0.629 -3.215 -7.676 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.369 -1.354 -6.273 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.776 -0.398 -7.684 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.716 -0.598 -8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.980 -1.197 -6.713 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.361 1.256 -6.894 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.106 0.857 -5.737 1.00 0.00 H new ATOM 0 HE ARG A 34 1.414 2.041 -7.022 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.345 1.094 -9.008 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.785 1.995 -10.421 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.128 3.196 -8.841 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.172 3.180 -10.328 1.00 0.00 H new ATOM 468 N PRO A 35 -0.513 -2.597 -9.817 1.00 0.00 N ATOM 469 CA PRO A 35 -1.133 -2.440 -11.136 1.00 0.00 C ATOM 470 C PRO A 35 -1.431 -0.981 -11.466 1.00 0.00 C ATOM 471 O PRO A 35 -2.083 -0.282 -10.692 1.00 0.00 O ATOM 472 CB PRO A 35 -2.433 -3.238 -11.015 1.00 0.00 C ATOM 473 CG PRO A 35 -2.746 -3.234 -9.559 1.00 0.00 C ATOM 474 CD PRO A 35 -1.419 -3.241 -8.851 1.00 0.00 C ATOM 0 HA PRO A 35 -0.479 -2.785 -11.937 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.235 -2.779 -11.593 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.310 -4.254 -11.391 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.329 -2.354 -9.287 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.339 -4.106 -9.285 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.462 -2.690 -7.912 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.097 -4.254 -8.612 1.00 0.00 H new