USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 164 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 9 CYS SG : rot 124:sc= 0.203 USER MOD Set 1.2: A 12 CYS SG : rot -66:sc= -2.99! USER MOD Set 1.3: A 16 ASN : amide:sc= -1.79! C(o=-3.9!,f=-7.8!) USER MOD Set 1.4: A 23 CYS SG : rot 7:sc= 1.18 USER MOD Set 1.5: A 26 CYS SG : rot -69:sc= -0.959 USER MOD Set 1.6: A 28 THR OG1 : rot 97:sc= 0.485 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 160:sc= -0.0921 (180deg=-0.534) USER MOD ----------------------------------------------------------------- ATOM 98 N TRP A 7 -3.618 -2.279 5.245 1.00 0.00 N ATOM 99 CA TRP A 7 -2.515 -3.116 5.703 1.00 0.00 C ATOM 100 C TRP A 7 -1.370 -2.262 6.236 1.00 0.00 C ATOM 101 O TRP A 7 -1.050 -1.214 5.675 1.00 0.00 O ATOM 102 CB TRP A 7 -2.017 -4.006 4.564 1.00 0.00 C ATOM 103 CG TRP A 7 -1.745 -3.253 3.296 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.670 -2.775 2.413 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.463 -2.893 2.771 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.041 -2.140 1.370 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.687 -2.197 1.567 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.852 -3.088 3.202 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.357 -1.700 0.790 1.00 0.00 C ATOM 110 CZ3 TRP A 7 1.887 -2.595 2.429 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.634 -1.906 1.236 1.00 0.00 C ATOM 0 HA TRP A 7 -2.881 -3.746 6.513 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.105 -4.512 4.880 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.759 -4.780 4.366 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.740 -2.881 2.519 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.507 -1.698 0.578 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.056 -3.614 4.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.165 -1.171 -0.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.907 -2.744 2.750 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.464 -1.530 0.656 1.00 0.00 H new ATOM 122 N ASP A 8 -0.755 -2.717 7.322 1.00 0.00 N ATOM 123 CA ASP A 8 0.357 -1.995 7.931 1.00 0.00 C ATOM 124 C ASP A 8 1.692 -2.595 7.505 1.00 0.00 C ATOM 125 O ASP A 8 1.789 -3.791 7.230 1.00 0.00 O ATOM 126 CB ASP A 8 0.235 -2.020 9.456 1.00 0.00 C ATOM 127 CG ASP A 8 -1.184 -1.767 9.927 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.079 -2.561 9.568 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.399 -0.778 10.657 1.00 0.00 O ATOM 0 H ASP A 8 -1.007 -3.583 7.799 1.00 0.00 H new ATOM 0 HA ASP A 8 0.318 -0.961 7.588 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.572 -2.987 9.829 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.896 -1.266 9.883 1.00 0.00 H new ATOM 134 N CYS A 9 2.722 -1.756 7.453 1.00 0.00 N ATOM 135 CA CYS A 9 4.053 -2.203 7.059 1.00 0.00 C ATOM 136 C CYS A 9 4.697 -3.035 8.164 1.00 0.00 C ATOM 137 O CYS A 9 4.152 -3.155 9.262 1.00 0.00 O ATOM 138 CB CYS A 9 4.940 -1.000 6.728 1.00 0.00 C ATOM 139 SG CYS A 9 6.316 -1.380 5.597 1.00 0.00 S ATOM 0 H CYS A 9 2.660 -0.763 7.679 1.00 0.00 H new ATOM 0 HA CYS A 9 3.952 -2.827 6.171 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.323 -0.219 6.283 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.347 -0.596 7.655 1.00 0.00 H new ATOM 0 HG CYS A 9 6.249 -0.604 4.556 1.00 0.00 H new ATOM 144 N ASP A 10 5.858 -3.607 7.865 1.00 0.00 N ATOM 145 CA ASP A 10 6.577 -4.427 8.833 1.00 0.00 C ATOM 146 C ASP A 10 8.041 -4.006 8.921 1.00 0.00 C ATOM 147 O ASP A 10 8.816 -4.570 9.694 1.00 0.00 O ATOM 148 CB ASP A 10 6.482 -5.906 8.452 1.00 0.00 C ATOM 149 CG ASP A 10 6.633 -6.823 9.650 1.00 0.00 C ATOM 150 OD1 ASP A 10 7.637 -6.684 10.380 1.00 0.00 O ATOM 151 OD2 ASP A 10 5.747 -7.678 9.857 1.00 0.00 O ATOM 0 H ASP A 10 6.321 -3.518 6.961 1.00 0.00 H new ATOM 0 HA ASP A 10 6.115 -4.281 9.809 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.521 -6.094 7.973 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.254 -6.140 7.719 1.00 0.00 H new ATOM 156 N THR A 11 8.413 -3.009 8.123 1.00 0.00 N ATOM 157 CA THR A 11 9.784 -2.514 8.110 1.00 0.00 C ATOM 158 C THR A 11 9.844 -1.050 8.533 1.00 0.00 C ATOM 159 O THR A 11 10.558 -0.692 9.470 1.00 0.00 O ATOM 160 CB THR A 11 10.420 -2.658 6.714 1.00 0.00 C ATOM 161 OG1 THR A 11 10.814 -4.017 6.494 1.00 0.00 O ATOM 162 CG2 THR A 11 11.628 -1.745 6.573 1.00 0.00 C ATOM 0 H THR A 11 7.785 -2.529 7.478 1.00 0.00 H new ATOM 0 HA THR A 11 10.345 -3.119 8.822 1.00 0.00 H new ATOM 0 HB THR A 11 9.678 -2.370 5.969 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.216 -4.101 5.604 1.00 0.00 H new ATOM 0 HG21 THR A 11 12.060 -1.864 5.579 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.319 -0.709 6.713 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.372 -2.007 7.326 1.00 0.00 H new ATOM 170 N CYS A 12 9.088 -0.207 7.837 1.00 0.00 N ATOM 171 CA CYS A 12 9.054 1.219 8.141 1.00 0.00 C ATOM 172 C CYS A 12 7.904 1.546 9.091 1.00 0.00 C ATOM 173 O CYS A 12 7.885 2.606 9.718 1.00 0.00 O ATOM 174 CB CYS A 12 8.913 2.033 6.854 1.00 0.00 C ATOM 175 SG CYS A 12 7.190 2.360 6.365 1.00 0.00 S ATOM 0 H CYS A 12 8.491 -0.487 7.059 1.00 0.00 H new ATOM 0 HA CYS A 12 9.992 1.483 8.629 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.430 2.984 6.980 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.414 1.502 6.045 1.00 0.00 H new ATOM 0 HG CYS A 12 6.607 1.240 6.056 1.00 0.00 H new ATOM 180 N LEU A 13 6.949 0.629 9.191 1.00 0.00 N ATOM 181 CA LEU A 13 5.795 0.818 10.064 1.00 0.00 C ATOM 182 C LEU A 13 4.893 1.930 9.540 1.00 0.00 C ATOM 183 O LEU A 13 4.933 3.059 10.030 1.00 0.00 O ATOM 184 CB LEU A 13 6.255 1.145 11.486 1.00 0.00 C ATOM 185 CG LEU A 13 7.498 0.403 11.977 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.908 0.901 13.354 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.248 -1.098 12.004 1.00 0.00 C ATOM 0 H LEU A 13 6.950 -0.253 8.679 1.00 0.00 H new ATOM 0 HA LEU A 13 5.224 -0.111 10.078 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.448 2.216 11.546 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.434 0.930 12.170 1.00 0.00 H new ATOM 0 HG LEU A 13 8.314 0.603 11.283 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.795 0.361 13.687 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.130 1.967 13.304 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.094 0.732 14.059 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.144 -1.610 12.356 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.418 -1.317 12.675 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.003 -1.444 11.000 1.00 0.00 H new ATOM 199 N VAL A 14 4.077 1.603 8.542 1.00 0.00 N ATOM 200 CA VAL A 14 3.163 2.574 7.954 1.00 0.00 C ATOM 201 C VAL A 14 1.942 1.885 7.353 1.00 0.00 C ATOM 202 O VAL A 14 2.062 0.847 6.702 1.00 0.00 O ATOM 203 CB VAL A 14 3.856 3.409 6.861 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.845 4.280 6.132 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.965 4.258 7.465 1.00 0.00 C ATOM 0 H VAL A 14 4.031 0.673 8.125 1.00 0.00 H new ATOM 0 HA VAL A 14 2.845 3.236 8.759 1.00 0.00 H new ATOM 0 HB VAL A 14 4.302 2.728 6.136 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.354 4.862 5.364 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.089 3.648 5.667 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.367 4.955 6.842 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.445 4.842 6.680 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.543 4.931 8.211 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.703 3.610 7.938 1.00 0.00 H new ATOM 215 N GLN A 15 0.770 2.469 7.576 1.00 0.00 N ATOM 216 CA GLN A 15 -0.473 1.909 7.057 1.00 0.00 C ATOM 217 C GLN A 15 -0.693 2.328 5.607 1.00 0.00 C ATOM 218 O GLN A 15 -0.261 3.401 5.187 1.00 0.00 O ATOM 219 CB GLN A 15 -1.657 2.359 7.915 1.00 0.00 C ATOM 220 CG GLN A 15 -1.786 1.592 9.222 1.00 0.00 C ATOM 221 CD GLN A 15 -2.555 2.363 10.277 1.00 0.00 C ATOM 222 OE1 GLN A 15 -3.443 3.155 9.959 1.00 0.00 O ATOM 223 NE2 GLN A 15 -2.216 2.136 11.540 1.00 0.00 N ATOM 0 H GLN A 15 0.654 3.329 8.112 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.398 0.822 7.096 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.553 3.421 8.135 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.576 2.241 7.342 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.287 0.642 9.034 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.791 1.358 9.601 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.474 1.471 11.757 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.698 2.627 12.293 1.00 0.00 H new ATOM 232 N ASN A 16 -1.368 1.473 4.846 1.00 0.00 N ATOM 233 CA ASN A 16 -1.645 1.754 3.442 1.00 0.00 C ATOM 234 C ASN A 16 -2.977 1.141 3.016 1.00 0.00 C ATOM 235 O ASN A 16 -3.430 0.152 3.592 1.00 0.00 O ATOM 236 CB ASN A 16 -0.517 1.213 2.559 1.00 0.00 C ATOM 237 CG ASN A 16 0.827 1.236 3.260 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.714 2.010 2.900 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.984 0.385 4.268 1.00 0.00 N ATOM 0 H ASN A 16 -1.733 0.580 5.178 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.707 2.835 3.320 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.751 0.191 2.261 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.458 1.806 1.646 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.867 0.355 4.778 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.221 -0.239 4.532 1.00 0.00 H new ATOM 246 N LYS A 17 -3.598 1.737 2.004 1.00 0.00 N ATOM 247 CA LYS A 17 -4.877 1.250 1.500 1.00 0.00 C ATOM 248 C LYS A 17 -4.705 -0.078 0.771 1.00 0.00 C ATOM 249 O LYS A 17 -3.667 -0.353 0.168 1.00 0.00 O ATOM 250 CB LYS A 17 -5.503 2.283 0.560 1.00 0.00 C ATOM 251 CG LYS A 17 -4.913 2.269 -0.839 1.00 0.00 C ATOM 252 CD LYS A 17 -5.674 3.191 -1.777 1.00 0.00 C ATOM 253 CE LYS A 17 -5.109 3.143 -3.188 1.00 0.00 C ATOM 254 NZ LYS A 17 -4.078 4.195 -3.408 1.00 0.00 N ATOM 0 H LYS A 17 -3.237 2.557 1.517 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.539 1.093 2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.575 2.099 0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.375 3.277 0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.868 2.575 -0.797 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.932 1.253 -1.232 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.726 2.905 -1.795 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.628 4.213 -1.400 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.671 2.162 -3.371 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.918 3.271 -3.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.717 4.129 -4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.502 5.133 -3.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.294 4.058 -2.738 1.00 0.00 H new ATOM 268 N PRO A 18 -5.745 -0.923 0.824 1.00 0.00 N ATOM 269 CA PRO A 18 -5.734 -2.236 0.173 1.00 0.00 C ATOM 270 C PRO A 18 -5.772 -2.129 -1.348 1.00 0.00 C ATOM 271 O PRO A 18 -5.562 -3.115 -2.054 1.00 0.00 O ATOM 272 CB PRO A 18 -7.008 -2.902 0.695 1.00 0.00 C ATOM 273 CG PRO A 18 -7.910 -1.771 1.049 1.00 0.00 C ATOM 274 CD PRO A 18 -7.015 -0.661 1.524 1.00 0.00 C ATOM 0 HA PRO A 18 -4.824 -2.794 0.396 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.457 -3.544 -0.062 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.800 -3.529 1.562 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.498 -1.456 0.187 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.616 -2.063 1.827 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.420 0.318 1.269 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.889 -0.682 2.606 1.00 0.00 H new ATOM 282 N GLU A 19 -6.043 -0.926 -1.846 1.00 0.00 N ATOM 283 CA GLU A 19 -6.110 -0.692 -3.283 1.00 0.00 C ATOM 284 C GLU A 19 -4.729 -0.366 -3.846 1.00 0.00 C ATOM 285 O GLU A 19 -4.553 -0.254 -5.059 1.00 0.00 O ATOM 286 CB GLU A 19 -7.081 0.449 -3.592 1.00 0.00 C ATOM 287 CG GLU A 19 -6.795 1.153 -4.909 1.00 0.00 C ATOM 288 CD GLU A 19 -7.762 2.287 -5.186 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.280 2.876 -4.215 1.00 0.00 O ATOM 290 OE2 GLU A 19 -8.000 2.584 -6.375 1.00 0.00 O ATOM 0 H GLU A 19 -6.219 -0.099 -1.275 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.471 -1.605 -3.757 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.097 0.054 -3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.040 1.179 -2.783 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.777 1.544 -4.894 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.847 0.429 -5.722 1.00 0.00 H new ATOM 297 N ALA A 20 -3.754 -0.216 -2.955 1.00 0.00 N ATOM 298 CA ALA A 20 -2.389 0.096 -3.362 1.00 0.00 C ATOM 299 C ALA A 20 -1.600 -1.176 -3.654 1.00 0.00 C ATOM 300 O ALA A 20 -2.061 -2.283 -3.373 1.00 0.00 O ATOM 301 CB ALA A 20 -1.692 0.917 -2.288 1.00 0.00 C ATOM 0 H ALA A 20 -3.884 -0.305 -1.947 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.435 0.683 -4.279 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.674 1.142 -2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.237 1.848 -2.130 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.665 0.350 -1.357 1.00 0.00 H new ATOM 307 N ILE A 21 -0.409 -1.010 -4.220 1.00 0.00 N ATOM 308 CA ILE A 21 0.444 -2.145 -4.550 1.00 0.00 C ATOM 309 C ILE A 21 1.692 -2.167 -3.675 1.00 0.00 C ATOM 310 O ILE A 21 2.323 -3.210 -3.500 1.00 0.00 O ATOM 311 CB ILE A 21 0.868 -2.121 -6.031 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.365 -2.134 -6.936 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.773 -3.303 -6.342 1.00 0.00 C ATOM 314 CD1 ILE A 21 -0.980 -0.766 -7.139 1.00 0.00 C ATOM 0 H ILE A 21 -0.013 -0.101 -4.459 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.143 -3.045 -4.364 1.00 0.00 H new ATOM 0 HB ILE A 21 1.425 -1.203 -6.220 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.089 -2.547 -7.906 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.114 -2.800 -6.507 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.064 -3.272 -7.392 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.664 -3.253 -5.717 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.240 -4.232 -6.140 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.849 -0.851 -7.791 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.287 -0.359 -6.176 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.247 -0.102 -7.597 1.00 0.00 H new ATOM 326 N LYS A 22 2.044 -1.009 -3.127 1.00 0.00 N ATOM 327 CA LYS A 22 3.216 -0.893 -2.267 1.00 0.00 C ATOM 328 C LYS A 22 2.981 0.132 -1.163 1.00 0.00 C ATOM 329 O LYS A 22 1.936 0.783 -1.117 1.00 0.00 O ATOM 330 CB LYS A 22 4.442 -0.498 -3.092 1.00 0.00 C ATOM 331 CG LYS A 22 4.214 0.712 -3.980 1.00 0.00 C ATOM 332 CD LYS A 22 5.409 0.978 -4.879 1.00 0.00 C ATOM 333 CE LYS A 22 5.472 -0.014 -6.030 1.00 0.00 C ATOM 334 NZ LYS A 22 4.291 0.102 -6.929 1.00 0.00 N ATOM 0 H LYS A 22 1.534 -0.136 -3.263 1.00 0.00 H new ATOM 0 HA LYS A 22 3.394 -1.864 -1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.272 -0.291 -2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.739 -1.343 -3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.326 0.553 -4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.022 1.588 -3.360 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.350 1.992 -5.274 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.327 0.917 -4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.383 0.154 -6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.528 -1.028 -5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.515 -0.322 -7.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.482 -0.397 -6.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.050 1.105 -7.058 1.00 0.00 H new ATOM 348 N CYS A 23 3.960 0.273 -0.274 1.00 0.00 N ATOM 349 CA CYS A 23 3.861 1.220 0.829 1.00 0.00 C ATOM 350 C CYS A 23 3.870 2.657 0.316 1.00 0.00 C ATOM 351 O CYS A 23 4.366 2.935 -0.776 1.00 0.00 O ATOM 352 CB CYS A 23 5.014 1.012 1.813 1.00 0.00 C ATOM 353 SG CYS A 23 4.624 1.488 3.527 1.00 0.00 S ATOM 0 H CYS A 23 4.831 -0.257 -0.297 1.00 0.00 H new ATOM 0 HA CYS A 23 2.916 1.042 1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.307 -0.038 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.875 1.588 1.474 1.00 0.00 H new ATOM 0 HG CYS A 23 3.364 1.797 3.616 1.00 0.00 H new ATOM 358 N VAL A 24 3.317 3.567 1.111 1.00 0.00 N ATOM 359 CA VAL A 24 3.261 4.976 0.738 1.00 0.00 C ATOM 360 C VAL A 24 4.268 5.796 1.538 1.00 0.00 C ATOM 361 O VAL A 24 4.174 7.021 1.604 1.00 0.00 O ATOM 362 CB VAL A 24 1.853 5.559 0.955 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.590 5.785 2.437 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.686 6.852 0.172 1.00 0.00 C ATOM 0 H VAL A 24 2.901 3.354 2.018 1.00 0.00 H new ATOM 0 HA VAL A 24 3.510 5.033 -0.322 1.00 0.00 H new ATOM 0 HB VAL A 24 1.121 4.841 0.587 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.590 6.197 2.570 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.665 4.836 2.969 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.326 6.483 2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.685 7.250 0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.426 7.579 0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.828 6.655 -0.891 1.00 0.00 H new ATOM 374 N ALA A 25 5.232 5.110 2.145 1.00 0.00 N ATOM 375 CA ALA A 25 6.258 5.775 2.939 1.00 0.00 C ATOM 376 C ALA A 25 7.647 5.254 2.588 1.00 0.00 C ATOM 377 O ALA A 25 8.584 6.030 2.402 1.00 0.00 O ATOM 378 CB ALA A 25 5.980 5.588 4.423 1.00 0.00 C ATOM 0 H ALA A 25 5.323 4.095 2.102 1.00 0.00 H new ATOM 0 HA ALA A 25 6.230 6.840 2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.754 6.090 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.008 6.016 4.668 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.979 4.524 4.662 1.00 0.00 H new ATOM 384 N CYS A 26 7.773 3.933 2.500 1.00 0.00 N ATOM 385 CA CYS A 26 9.048 3.307 2.173 1.00 0.00 C ATOM 386 C CYS A 26 9.009 2.689 0.779 1.00 0.00 C ATOM 387 O CYS A 26 10.043 2.323 0.223 1.00 0.00 O ATOM 388 CB CYS A 26 9.392 2.234 3.209 1.00 0.00 C ATOM 389 SG CYS A 26 8.435 0.695 3.032 1.00 0.00 S ATOM 0 H CYS A 26 7.007 3.276 2.651 1.00 0.00 H new ATOM 0 HA CYS A 26 9.818 4.078 2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.454 1.999 3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.225 2.640 4.206 1.00 0.00 H new ATOM 0 HG CYS A 26 7.192 0.919 3.341 1.00 0.00 H new ATOM 394 N GLU A 27 7.808 2.578 0.221 1.00 0.00 N ATOM 395 CA GLU A 27 7.634 2.005 -1.109 1.00 0.00 C ATOM 396 C GLU A 27 7.936 0.508 -1.099 1.00 0.00 C ATOM 397 O GLU A 27 8.658 0.004 -1.960 1.00 0.00 O ATOM 398 CB GLU A 27 8.542 2.713 -2.117 1.00 0.00 C ATOM 399 CG GLU A 27 8.579 4.222 -1.946 1.00 0.00 C ATOM 400 CD GLU A 27 7.232 4.799 -1.556 1.00 0.00 C ATOM 401 OE1 GLU A 27 6.941 4.863 -0.344 1.00 0.00 O ATOM 402 OE2 GLU A 27 6.469 5.187 -2.466 1.00 0.00 O ATOM 0 H GLU A 27 6.942 2.877 0.669 1.00 0.00 H new ATOM 0 HA GLU A 27 6.595 2.147 -1.405 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.554 2.320 -2.021 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.203 2.478 -3.126 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.315 4.479 -1.184 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.911 4.681 -2.877 1.00 0.00 H new ATOM 409 N THR A 28 7.379 -0.196 -0.120 1.00 0.00 N ATOM 410 CA THR A 28 7.589 -1.633 0.004 1.00 0.00 C ATOM 411 C THR A 28 6.558 -2.411 -0.805 1.00 0.00 C ATOM 412 O THR A 28 5.403 -2.007 -0.938 1.00 0.00 O ATOM 413 CB THR A 28 7.520 -2.087 1.475 1.00 0.00 C ATOM 414 OG1 THR A 28 8.838 -2.347 1.970 1.00 0.00 O ATOM 415 CG2 THR A 28 6.663 -3.335 1.616 1.00 0.00 C ATOM 0 H THR A 28 6.778 0.206 0.600 1.00 0.00 H new ATOM 0 HA THR A 28 8.585 -1.841 -0.386 1.00 0.00 H new ATOM 0 HB THR A 28 7.066 -1.286 2.059 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.165 -1.562 2.458 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.629 -3.637 2.663 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.652 -3.124 1.266 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.092 -4.140 1.020 1.00 0.00 H new ATOM 423 N PRO A 29 6.983 -3.556 -1.360 1.00 0.00 N ATOM 424 CA PRO A 29 6.111 -4.416 -2.165 1.00 0.00 C ATOM 425 C PRO A 29 5.040 -5.105 -1.326 1.00 0.00 C ATOM 426 O PRO A 29 5.347 -5.924 -0.459 1.00 0.00 O ATOM 427 CB PRO A 29 7.075 -5.449 -2.754 1.00 0.00 C ATOM 428 CG PRO A 29 8.213 -5.494 -1.793 1.00 0.00 C ATOM 429 CD PRO A 29 8.346 -4.100 -1.244 1.00 0.00 C ATOM 0 HA PRO A 29 5.562 -3.849 -2.916 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.599 -6.425 -2.851 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.409 -5.157 -3.750 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.022 -6.211 -0.995 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.131 -5.807 -2.290 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.689 -4.107 -0.209 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.064 -3.510 -1.814 1.00 0.00 H new