USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=8 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= 0.217 USER MOD Set 1.2: A 12 CYS SG : rot -65:sc= -1.6 USER MOD Set 1.3: A 16 ASN : amide:sc= -2.09! C(o=-2.6!,f=-7.9!) USER MOD Set 1.4: A 23 CYS SG : rot 7:sc= 1.29 USER MOD Set 1.5: A 26 CYS SG : rot -69:sc= -0.92 USER MOD Set 1.6: A 28 THR OG1 : rot 97:sc= 0.521 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.7) USER MOD Single : A 17 LYS NZ :NH3+ -143:sc= -0.961 (180deg=-3.03!) USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= -0.0161 (180deg=-0.2) USER MOD ----------------------------------------------------------------- ATOM 98 N TRP A 7 -3.589 -2.250 5.259 1.00 0.00 N ATOM 99 CA TRP A 7 -2.495 -3.105 5.706 1.00 0.00 C ATOM 100 C TRP A 7 -1.341 -2.274 6.253 1.00 0.00 C ATOM 101 O TRP A 7 -0.976 -1.247 5.678 1.00 0.00 O ATOM 102 CB TRP A 7 -2.005 -3.985 4.553 1.00 0.00 C ATOM 103 CG TRP A 7 -1.745 -3.218 3.292 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.678 -2.720 2.427 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.467 -2.865 2.752 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.058 -2.079 1.383 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.701 -2.153 1.559 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.852 -3.080 3.160 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.335 -1.657 0.773 1.00 0.00 C ATOM 110 CZ3 TRP A 7 1.880 -2.587 2.379 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.617 -1.881 1.197 1.00 0.00 C ATOM 0 HA TRP A 7 -2.870 -3.742 6.507 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.090 -4.493 4.856 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.748 -4.758 4.354 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.747 -2.816 2.547 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.531 -1.622 0.603 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.064 -3.622 4.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.134 -1.115 -0.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.903 -2.748 2.685 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.442 -1.506 0.609 1.00 0.00 H new ATOM 122 N ASP A 8 -0.769 -2.722 7.364 1.00 0.00 N ATOM 123 CA ASP A 8 0.346 -2.019 7.988 1.00 0.00 C ATOM 124 C ASP A 8 1.680 -2.604 7.534 1.00 0.00 C ATOM 125 O ASP A 8 1.775 -3.790 7.221 1.00 0.00 O ATOM 126 CB ASP A 8 0.235 -2.093 9.512 1.00 0.00 C ATOM 127 CG ASP A 8 -1.198 -1.990 9.994 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.069 -1.602 9.187 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.451 -2.297 11.178 1.00 0.00 O ATOM 0 H ASP A 8 -1.059 -3.570 7.852 1.00 0.00 H new ATOM 0 HA ASP A 8 0.303 -0.975 7.679 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.665 -3.032 9.859 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.823 -1.290 9.956 1.00 0.00 H new ATOM 134 N CYS A 9 2.708 -1.762 7.500 1.00 0.00 N ATOM 135 CA CYS A 9 4.037 -2.194 7.082 1.00 0.00 C ATOM 136 C CYS A 9 4.710 -3.016 8.177 1.00 0.00 C ATOM 137 O CYS A 9 4.210 -3.104 9.299 1.00 0.00 O ATOM 138 CB CYS A 9 4.902 -0.983 6.733 1.00 0.00 C ATOM 139 SG CYS A 9 6.295 -1.361 5.621 1.00 0.00 S ATOM 0 H CYS A 9 2.646 -0.777 7.757 1.00 0.00 H new ATOM 0 HA CYS A 9 3.928 -2.821 6.197 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.274 -0.224 6.267 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.293 -0.551 7.654 1.00 0.00 H new ATOM 0 HG CYS A 9 6.231 -0.598 4.570 1.00 0.00 H new ATOM 144 N ASP A 10 5.848 -3.615 7.845 1.00 0.00 N ATOM 145 CA ASP A 10 6.592 -4.429 8.799 1.00 0.00 C ATOM 146 C ASP A 10 8.056 -4.002 8.851 1.00 0.00 C ATOM 147 O ASP A 10 8.861 -4.596 9.569 1.00 0.00 O ATOM 148 CB ASP A 10 6.491 -5.909 8.429 1.00 0.00 C ATOM 149 CG ASP A 10 7.558 -6.332 7.438 1.00 0.00 C ATOM 150 OD1 ASP A 10 7.343 -6.147 6.221 1.00 0.00 O ATOM 151 OD2 ASP A 10 8.607 -6.847 7.878 1.00 0.00 O ATOM 0 H ASP A 10 6.276 -3.552 6.921 1.00 0.00 H new ATOM 0 HA ASP A 10 6.153 -4.280 9.786 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.578 -6.513 9.332 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.507 -6.108 8.006 1.00 0.00 H new ATOM 156 N THR A 11 8.395 -2.971 8.084 1.00 0.00 N ATOM 157 CA THR A 11 9.762 -2.468 8.040 1.00 0.00 C ATOM 158 C THR A 11 9.823 -1.005 8.467 1.00 0.00 C ATOM 159 O THR A 11 10.591 -0.639 9.356 1.00 0.00 O ATOM 160 CB THR A 11 10.366 -2.605 6.630 1.00 0.00 C ATOM 161 OG1 THR A 11 10.794 -3.954 6.409 1.00 0.00 O ATOM 162 CG2 THR A 11 11.544 -1.659 6.451 1.00 0.00 C ATOM 0 H THR A 11 7.741 -2.468 7.484 1.00 0.00 H new ATOM 0 HA THR A 11 10.344 -3.072 8.736 1.00 0.00 H new ATOM 0 HB THR A 11 9.597 -2.344 5.903 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.175 -4.033 5.510 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.954 -1.774 5.448 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.210 -0.631 6.591 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.314 -1.893 7.186 1.00 0.00 H new ATOM 170 N CYS A 12 9.010 -0.173 7.826 1.00 0.00 N ATOM 171 CA CYS A 12 8.970 1.251 8.139 1.00 0.00 C ATOM 172 C CYS A 12 7.801 1.572 9.067 1.00 0.00 C ATOM 173 O CYS A 12 7.707 2.675 9.605 1.00 0.00 O ATOM 174 CB CYS A 12 8.857 2.073 6.854 1.00 0.00 C ATOM 175 SG CYS A 12 7.143 2.402 6.329 1.00 0.00 S ATOM 0 H CYS A 12 8.369 -0.460 7.086 1.00 0.00 H new ATOM 0 HA CYS A 12 9.897 1.512 8.649 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.370 3.024 6.997 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.377 1.548 6.053 1.00 0.00 H new ATOM 0 HG CYS A 12 6.565 1.282 6.009 1.00 0.00 H new ATOM 180 N LEU A 13 6.914 0.600 9.248 1.00 0.00 N ATOM 181 CA LEU A 13 5.751 0.779 10.111 1.00 0.00 C ATOM 182 C LEU A 13 4.850 1.892 9.587 1.00 0.00 C ATOM 183 O LEU A 13 4.922 3.031 10.049 1.00 0.00 O ATOM 184 CB LEU A 13 6.195 1.095 11.540 1.00 0.00 C ATOM 185 CG LEU A 13 6.448 -0.110 12.447 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.863 -0.633 12.256 1.00 0.00 C ATOM 187 CD2 LEU A 13 6.204 0.258 13.902 1.00 0.00 C ATOM 0 H LEU A 13 6.977 -0.319 8.810 1.00 0.00 H new ATOM 0 HA LEU A 13 5.183 -0.152 10.112 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.109 1.687 11.492 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.434 1.721 12.005 1.00 0.00 H new ATOM 0 HG LEU A 13 5.751 -0.901 12.172 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.025 -1.490 12.909 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.002 -0.936 11.218 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.578 0.152 12.503 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.389 -0.611 14.533 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.877 1.066 14.191 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.171 0.584 14.027 1.00 0.00 H new ATOM 199 N VAL A 14 4.000 1.555 8.622 1.00 0.00 N ATOM 200 CA VAL A 14 3.083 2.526 8.037 1.00 0.00 C ATOM 201 C VAL A 14 1.878 1.834 7.410 1.00 0.00 C ATOM 202 O VAL A 14 2.015 0.801 6.756 1.00 0.00 O ATOM 203 CB VAL A 14 3.781 3.386 6.968 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.765 4.226 6.210 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.844 4.268 7.605 1.00 0.00 C ATOM 0 H VAL A 14 3.927 0.617 8.229 1.00 0.00 H new ATOM 0 HA VAL A 14 2.747 3.172 8.848 1.00 0.00 H new ATOM 0 HB VAL A 14 4.271 2.722 6.256 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.278 4.827 5.459 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.044 3.571 5.721 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.244 4.883 6.906 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.327 4.869 6.835 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.379 4.925 8.340 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.589 3.642 8.097 1.00 0.00 H new ATOM 215 N GLN A 15 0.699 2.413 7.615 1.00 0.00 N ATOM 216 CA GLN A 15 -0.532 1.851 7.068 1.00 0.00 C ATOM 217 C GLN A 15 -0.750 2.313 5.631 1.00 0.00 C ATOM 218 O GLN A 15 -0.383 3.428 5.266 1.00 0.00 O ATOM 219 CB GLN A 15 -1.729 2.253 7.933 1.00 0.00 C ATOM 220 CG GLN A 15 -1.573 1.879 9.398 1.00 0.00 C ATOM 221 CD GLN A 15 -0.684 2.844 10.156 1.00 0.00 C ATOM 222 OE1 GLN A 15 0.455 2.521 10.496 1.00 0.00 O ATOM 223 NE2 GLN A 15 -1.199 4.039 10.423 1.00 0.00 N ATOM 0 H GLN A 15 0.570 3.269 8.154 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.439 0.765 7.071 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.878 3.330 7.855 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.627 1.778 7.539 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.556 1.851 9.868 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.156 0.874 9.470 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.147 4.264 10.122 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.646 4.731 10.929 1.00 0.00 H new ATOM 232 N ASN A 16 -1.349 1.446 4.821 1.00 0.00 N ATOM 233 CA ASN A 16 -1.616 1.766 3.423 1.00 0.00 C ATOM 234 C ASN A 16 -2.931 1.143 2.963 1.00 0.00 C ATOM 235 O ASN A 16 -3.332 0.085 3.449 1.00 0.00 O ATOM 236 CB ASN A 16 -0.468 1.273 2.538 1.00 0.00 C ATOM 237 CG ASN A 16 0.863 1.277 3.263 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.773 2.027 2.910 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.984 0.434 4.284 1.00 0.00 N ATOM 0 H ASN A 16 -1.658 0.517 5.108 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.697 2.849 3.333 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.687 0.263 2.192 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.398 1.905 1.653 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.857 0.391 4.809 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.203 -0.170 4.542 1.00 0.00 H new ATOM 246 N LYS A 17 -3.596 1.806 2.025 1.00 0.00 N ATOM 247 CA LYS A 17 -4.865 1.318 1.496 1.00 0.00 C ATOM 248 C LYS A 17 -4.679 -0.015 0.777 1.00 0.00 C ATOM 249 O LYS A 17 -3.647 -0.274 0.158 1.00 0.00 O ATOM 250 CB LYS A 17 -5.472 2.346 0.539 1.00 0.00 C ATOM 251 CG LYS A 17 -4.887 2.292 -0.861 1.00 0.00 C ATOM 252 CD LYS A 17 -5.714 3.106 -1.843 1.00 0.00 C ATOM 253 CE LYS A 17 -5.365 4.585 -1.775 1.00 0.00 C ATOM 254 NZ LYS A 17 -5.842 5.210 -0.510 1.00 0.00 N ATOM 0 H LYS A 17 -3.278 2.684 1.614 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.545 1.166 2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.548 2.185 0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.321 3.345 0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.865 2.670 -0.844 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.838 1.256 -1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.545 2.738 -2.855 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.774 2.971 -1.627 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.285 4.707 -1.856 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.809 5.102 -2.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.172 6.177 -0.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.625 4.648 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.062 5.242 0.177 1.00 0.00 H new ATOM 268 N PRO A 18 -5.701 -0.879 0.859 1.00 0.00 N ATOM 269 CA PRO A 18 -5.674 -2.198 0.220 1.00 0.00 C ATOM 270 C PRO A 18 -5.744 -2.107 -1.301 1.00 0.00 C ATOM 271 O PRO A 18 -5.559 -3.103 -2.000 1.00 0.00 O ATOM 272 CB PRO A 18 -6.925 -2.885 0.771 1.00 0.00 C ATOM 273 CG PRO A 18 -7.843 -1.768 1.131 1.00 0.00 C ATOM 274 CD PRO A 18 -6.961 -0.636 1.579 1.00 0.00 C ATOM 0 HA PRO A 18 -4.748 -2.734 0.431 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.375 -3.543 0.028 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.689 -3.499 1.640 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.453 -1.473 0.277 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.528 -2.066 1.924 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.390 0.333 1.323 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.814 -0.644 2.659 1.00 0.00 H new ATOM 282 N GLU A 19 -6.010 -0.907 -1.806 1.00 0.00 N ATOM 283 CA GLU A 19 -6.104 -0.687 -3.245 1.00 0.00 C ATOM 284 C GLU A 19 -4.734 -0.374 -3.838 1.00 0.00 C ATOM 285 O GLU A 19 -4.579 -0.284 -5.055 1.00 0.00 O ATOM 286 CB GLU A 19 -7.077 0.455 -3.547 1.00 0.00 C ATOM 287 CG GLU A 19 -6.814 1.141 -4.877 1.00 0.00 C ATOM 288 CD GLU A 19 -6.924 0.192 -6.054 1.00 0.00 C ATOM 289 OE1 GLU A 19 -6.761 -1.029 -5.850 1.00 0.00 O ATOM 290 OE2 GLU A 19 -7.174 0.672 -7.181 1.00 0.00 O ATOM 0 H GLU A 19 -6.164 -0.072 -1.241 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.478 -1.603 -3.703 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.095 0.065 -3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.016 1.194 -2.748 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.523 1.958 -5.007 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.818 1.583 -4.863 1.00 0.00 H new ATOM 297 N ALA A 20 -3.743 -0.208 -2.968 1.00 0.00 N ATOM 298 CA ALA A 20 -2.385 0.093 -3.404 1.00 0.00 C ATOM 299 C ALA A 20 -1.602 -1.185 -3.684 1.00 0.00 C ATOM 300 O ALA A 20 -2.067 -2.286 -3.389 1.00 0.00 O ATOM 301 CB ALA A 20 -1.669 0.935 -2.359 1.00 0.00 C ATOM 0 H ALA A 20 -3.855 -0.277 -1.957 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.446 0.661 -4.332 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.656 1.152 -2.698 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.210 1.870 -2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.627 0.388 -1.417 1.00 0.00 H new ATOM 307 N ILE A 21 -0.412 -1.031 -4.255 1.00 0.00 N ATOM 308 CA ILE A 21 0.435 -2.173 -4.574 1.00 0.00 C ATOM 309 C ILE A 21 1.685 -2.192 -3.699 1.00 0.00 C ATOM 310 O ILE A 21 2.323 -3.231 -3.532 1.00 0.00 O ATOM 311 CB ILE A 21 0.859 -2.164 -6.054 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.373 -2.167 -6.961 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.750 -3.359 -6.359 1.00 0.00 C ATOM 314 CD1 ILE A 21 -0.980 -0.795 -7.161 1.00 0.00 C ATOM 0 H ILE A 21 -0.013 -0.126 -4.506 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.156 -3.068 -4.379 1.00 0.00 H new ATOM 0 HB ILE A 21 1.427 -1.254 -6.247 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.098 -2.579 -7.932 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.126 -2.830 -6.535 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.041 -3.337 -7.409 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.642 -3.316 -5.735 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.206 -4.281 -6.152 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.849 -0.873 -7.814 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.286 -0.389 -6.197 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.243 -0.134 -7.616 1.00 0.00 H new ATOM 326 N LYS A 22 2.027 -1.035 -3.141 1.00 0.00 N ATOM 327 CA LYS A 22 3.198 -0.918 -2.281 1.00 0.00 C ATOM 328 C LYS A 22 2.955 0.096 -1.167 1.00 0.00 C ATOM 329 O LYS A 22 1.883 0.698 -1.084 1.00 0.00 O ATOM 330 CB LYS A 22 4.421 -0.506 -3.102 1.00 0.00 C ATOM 331 CG LYS A 22 4.205 0.751 -3.926 1.00 0.00 C ATOM 332 CD LYS A 22 5.380 1.020 -4.852 1.00 0.00 C ATOM 333 CE LYS A 22 5.403 0.046 -6.020 1.00 0.00 C ATOM 334 NZ LYS A 22 4.283 0.293 -6.969 1.00 0.00 N ATOM 0 H LYS A 22 1.509 -0.165 -3.269 1.00 0.00 H new ATOM 0 HA LYS A 22 3.384 -1.892 -1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.264 -0.349 -2.429 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.694 -1.325 -3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.293 0.649 -4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.062 1.603 -3.261 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.321 2.041 -5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.312 0.940 -4.292 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.353 0.134 -6.548 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.341 -0.975 -5.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.461 -0.219 -7.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.392 -0.041 -6.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.212 1.312 -7.165 1.00 0.00 H new ATOM 348 N CYS A 23 3.957 0.283 -0.314 1.00 0.00 N ATOM 349 CA CYS A 23 3.853 1.226 0.793 1.00 0.00 C ATOM 350 C CYS A 23 3.865 2.665 0.286 1.00 0.00 C ATOM 351 O CYS A 23 4.360 2.946 -0.806 1.00 0.00 O ATOM 352 CB CYS A 23 5.002 1.012 1.781 1.00 0.00 C ATOM 353 SG CYS A 23 4.598 1.463 3.499 1.00 0.00 S ATOM 0 H CYS A 23 4.850 -0.206 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 23 2.906 1.047 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.301 -0.036 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.861 1.598 1.455 1.00 0.00 H new ATOM 0 HG CYS A 23 3.332 1.745 3.587 1.00 0.00 H new ATOM 358 N VAL A 24 3.318 3.574 1.086 1.00 0.00 N ATOM 359 CA VAL A 24 3.267 4.984 0.721 1.00 0.00 C ATOM 360 C VAL A 24 4.268 5.799 1.533 1.00 0.00 C ATOM 361 O VAL A 24 4.171 7.024 1.607 1.00 0.00 O ATOM 362 CB VAL A 24 1.857 5.568 0.929 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.487 5.558 2.404 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.773 6.975 0.358 1.00 0.00 C ATOM 0 H VAL A 24 2.903 3.358 1.993 1.00 0.00 H new ATOM 0 HA VAL A 24 3.525 5.046 -0.336 1.00 0.00 H new ATOM 0 HB VAL A 24 1.141 4.942 0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.488 5.974 2.531 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.504 4.534 2.776 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.204 6.159 2.963 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.770 7.372 0.514 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.498 7.615 0.860 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.990 6.948 -0.710 1.00 0.00 H new ATOM 374 N ALA A 25 5.228 5.112 2.141 1.00 0.00 N ATOM 375 CA ALA A 25 6.247 5.772 2.946 1.00 0.00 C ATOM 376 C ALA A 25 7.640 5.248 2.607 1.00 0.00 C ATOM 377 O ALA A 25 8.582 6.023 2.441 1.00 0.00 O ATOM 378 CB ALA A 25 5.957 5.581 4.427 1.00 0.00 C ATOM 0 H ALA A 25 5.322 4.098 2.091 1.00 0.00 H new ATOM 0 HA ALA A 25 6.221 6.837 2.716 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.727 6.080 5.016 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.983 6.009 4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.953 4.517 4.663 1.00 0.00 H new ATOM 384 N CYS A 26 7.762 3.929 2.507 1.00 0.00 N ATOM 385 CA CYS A 26 9.038 3.300 2.188 1.00 0.00 C ATOM 386 C CYS A 26 9.009 2.684 0.793 1.00 0.00 C ATOM 387 O CYS A 26 10.047 2.313 0.246 1.00 0.00 O ATOM 388 CB CYS A 26 9.374 2.226 3.225 1.00 0.00 C ATOM 389 SG CYS A 26 8.416 0.688 3.039 1.00 0.00 S ATOM 0 H CYS A 26 6.992 3.274 2.642 1.00 0.00 H new ATOM 0 HA CYS A 26 9.809 4.070 2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.436 1.990 3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.200 2.631 4.222 1.00 0.00 H new ATOM 0 HG CYS A 26 7.171 0.913 3.338 1.00 0.00 H new ATOM 394 N GLU A 27 7.812 2.578 0.224 1.00 0.00 N ATOM 395 CA GLU A 27 7.647 2.007 -1.108 1.00 0.00 C ATOM 396 C GLU A 27 7.943 0.510 -1.097 1.00 0.00 C ATOM 397 O GLU A 27 8.670 0.002 -1.951 1.00 0.00 O ATOM 398 CB GLU A 27 8.567 2.713 -2.107 1.00 0.00 C ATOM 399 CG GLU A 27 8.614 4.221 -1.931 1.00 0.00 C ATOM 400 CD GLU A 27 9.947 4.815 -2.342 1.00 0.00 C ATOM 401 OE1 GLU A 27 10.959 4.085 -2.298 1.00 0.00 O ATOM 402 OE2 GLU A 27 9.977 6.008 -2.709 1.00 0.00 O ATOM 0 H GLU A 27 6.943 2.880 0.664 1.00 0.00 H new ATOM 0 HA GLU A 27 6.611 2.153 -1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.576 2.312 -2.005 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.234 2.484 -3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.820 4.677 -2.522 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.417 4.468 -0.888 1.00 0.00 H new ATOM 409 N THR A 28 7.373 -0.193 -0.122 1.00 0.00 N ATOM 410 CA THR A 28 7.576 -1.631 0.002 1.00 0.00 C ATOM 411 C THR A 28 6.544 -2.404 -0.811 1.00 0.00 C ATOM 412 O THR A 28 5.388 -1.999 -0.937 1.00 0.00 O ATOM 413 CB THR A 28 7.500 -2.084 1.471 1.00 0.00 C ATOM 414 OG1 THR A 28 8.816 -2.342 1.973 1.00 0.00 O ATOM 415 CG2 THR A 28 6.647 -3.335 1.609 1.00 0.00 C ATOM 0 H THR A 28 6.767 0.211 0.593 1.00 0.00 H new ATOM 0 HA THR A 28 8.573 -1.844 -0.385 1.00 0.00 H new ATOM 0 HB THR A 28 7.040 -1.284 2.050 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.139 -1.557 2.463 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.609 -3.635 2.656 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.638 -3.128 1.254 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.083 -4.140 1.016 1.00 0.00 H new ATOM 423 N PRO A 29 6.968 -3.544 -1.376 1.00 0.00 N ATOM 424 CA PRO A 29 6.095 -4.400 -2.185 1.00 0.00 C ATOM 425 C PRO A 29 5.027 -5.096 -1.347 1.00 0.00 C ATOM 426 O PRO A 29 5.338 -5.926 -0.493 1.00 0.00 O ATOM 427 CB PRO A 29 7.059 -5.427 -2.784 1.00 0.00 C ATOM 428 CG PRO A 29 8.201 -5.477 -1.828 1.00 0.00 C ATOM 429 CD PRO A 29 8.333 -4.088 -1.268 1.00 0.00 C ATOM 0 HA PRO A 29 5.543 -3.829 -2.931 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.585 -6.403 -2.886 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.388 -5.128 -3.779 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.015 -6.201 -1.035 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.118 -5.784 -2.331 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.679 -4.103 -0.234 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.049 -3.493 -1.835 1.00 0.00 H new