USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 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 15 HIS : no HD1:sc= -0.352 K(o=1.3,f=-11!) USER MOD Set 1.2: A 19 SER OG : rot 59:sc= 0.256 USER MOD Set 1.3: A 37 TYR OH : rot -45:sc= 1.4 USER MOD Set 2.1: A 13 LYS NZ :NH3+ -175:sc= 1.41 (180deg=1.04) USER MOD Set 2.2: A 29 ASN : amide:sc= 0.298 K(o=1.7,f=-6.3!) USER MOD Single : A 9 ASN : amide:sc= -0.0781 K(o=-0.078,f=-3.2!) USER MOD Single : A 10 LYS NZ :NH3+ 168:sc=-0.00569 (180deg=-0.578) USER MOD Single : A 14 THR OG1 : rot -62:sc= 0.259 USER MOD Single : A 25 GLN : amide:sc= -0.703 K(o=-0.7,f=-5.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0.0196 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 4.073 5.578 -4.556 1.00 0.00 N ATOM 76 CA PRO A 6 2.943 5.546 -5.496 1.00 0.00 C ATOM 77 C PRO A 6 2.473 4.096 -5.637 1.00 0.00 C ATOM 78 O PRO A 6 2.012 3.687 -6.703 1.00 0.00 O ATOM 79 CB PRO A 6 3.572 6.088 -6.782 1.00 0.00 C ATOM 80 CG PRO A 6 4.987 5.506 -6.762 1.00 0.00 C ATOM 81 CD PRO A 6 5.352 5.491 -5.276 1.00 0.00 C ATOM 0 HA PRO A 6 2.065 6.121 -5.201 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.019 5.768 -7.665 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.587 7.178 -6.793 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.014 4.504 -7.191 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.680 6.119 -7.338 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.889 4.580 -5.013 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.002 6.328 -5.023 1.00 0.00 H new ATOM 89 N ILE A 7 2.389 3.393 -4.511 1.00 0.00 N ATOM 90 CA ILE A 7 1.966 1.985 -4.525 1.00 0.00 C ATOM 91 C ILE A 7 0.927 1.588 -3.474 1.00 0.00 C ATOM 92 O ILE A 7 -0.039 0.951 -3.888 1.00 0.00 O ATOM 93 CB ILE A 7 3.230 1.123 -4.557 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.950 -0.276 -5.107 1.00 0.00 C ATOM 95 CG2 ILE A 7 4.001 1.127 -3.235 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.809 -0.266 -6.631 1.00 0.00 C ATOM 0 H ILE A 7 2.604 3.764 -3.585 1.00 0.00 H new ATOM 0 HA ILE A 7 1.384 1.804 -5.429 1.00 0.00 H new ATOM 0 HB ILE A 7 3.912 1.594 -5.265 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.759 -0.948 -4.821 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.036 -0.667 -4.659 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.885 0.496 -3.328 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.305 2.146 -2.994 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.362 0.742 -2.440 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.611 -1.278 -6.985 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.983 0.386 -6.916 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.732 0.101 -7.079 1.00 0.00 H new ATOM 108 N CYS A 8 1.047 2.006 -2.217 1.00 0.00 N ATOM 109 CA CYS A 8 0.164 1.746 -1.070 1.00 0.00 C ATOM 110 C CYS A 8 -1.287 2.226 -1.130 1.00 0.00 C ATOM 111 O CYS A 8 -2.053 1.974 -0.201 1.00 0.00 O ATOM 112 CB CYS A 8 0.803 2.340 0.188 1.00 0.00 C ATOM 113 SG CYS A 8 1.012 1.062 1.480 1.00 0.00 S ATOM 0 H CYS A 8 1.837 2.591 -1.944 1.00 0.00 H new ATOM 0 HA CYS A 8 0.079 0.659 -1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.772 2.773 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.181 3.150 0.569 1.00 0.00 H new ATOM 119 N ASN A 9 -1.741 2.302 -2.378 1.00 0.00 N ATOM 120 CA ASN A 9 -3.081 2.741 -2.793 1.00 0.00 C ATOM 121 C ASN A 9 -3.550 2.068 -4.084 1.00 0.00 C ATOM 122 O ASN A 9 -4.759 1.977 -4.290 1.00 0.00 O ATOM 123 CB ASN A 9 -3.057 4.192 -3.276 1.00 0.00 C ATOM 124 CG ASN A 9 -2.757 5.245 -2.207 1.00 0.00 C ATOM 125 OD1 ASN A 9 -1.774 5.188 -1.471 1.00 0.00 O ATOM 126 ND2 ASN A 9 -3.508 6.340 -2.304 1.00 0.00 N ATOM 0 H ASN A 9 -1.157 2.046 -3.174 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.699 2.532 -1.920 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.310 4.280 -4.065 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.024 4.422 -3.724 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.275 7.169 -1.757 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.317 6.350 -2.926 1.00 0.00 H new ATOM 133 N LYS A 10 -2.619 1.421 -4.781 1.00 0.00 N ATOM 134 CA LYS A 10 -2.875 0.706 -6.040 1.00 0.00 C ATOM 135 C LYS A 10 -3.861 -0.390 -5.630 1.00 0.00 C ATOM 136 O LYS A 10 -3.527 -1.230 -4.796 1.00 0.00 O ATOM 137 CB LYS A 10 -1.502 0.227 -6.518 1.00 0.00 C ATOM 138 CG LYS A 10 -1.468 -0.957 -7.485 1.00 0.00 C ATOM 139 CD LYS A 10 -2.210 -0.758 -8.808 1.00 0.00 C ATOM 140 CE LYS A 10 -2.052 -1.985 -9.707 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.440 -3.223 -9.014 1.00 0.00 N ATOM 0 H LYS A 10 -1.644 1.375 -4.485 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.311 1.261 -6.870 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.000 1.068 -6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.913 -0.038 -5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.427 -1.191 -7.706 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.890 -1.826 -6.981 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.267 -0.577 -8.614 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.824 0.125 -9.318 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.663 -1.862 -10.601 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.016 -2.063 -10.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.515 -3.998 -9.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.721 -3.462 -8.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.359 -3.086 -8.546 1.00 0.00 H new ATOM 155 N PRO A 11 -5.059 -0.342 -6.205 1.00 0.00 N ATOM 156 CA PRO A 11 -6.109 -1.322 -5.896 1.00 0.00 C ATOM 157 C PRO A 11 -5.725 -2.580 -6.678 1.00 0.00 C ATOM 158 O PRO A 11 -5.123 -2.528 -7.750 1.00 0.00 O ATOM 159 CB PRO A 11 -7.404 -0.714 -6.438 1.00 0.00 C ATOM 160 CG PRO A 11 -7.101 0.785 -6.497 1.00 0.00 C ATOM 161 CD PRO A 11 -5.628 0.818 -6.909 1.00 0.00 C ATOM 0 HA PRO A 11 -6.226 -1.560 -4.839 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.653 -1.112 -7.422 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.251 -0.926 -5.785 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.735 1.297 -7.221 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.262 1.268 -5.533 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.509 0.732 -7.989 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.146 1.748 -6.608 1.00 0.00 H new ATOM 169 N CYS A 12 -5.710 -3.626 -5.857 1.00 0.00 N ATOM 170 CA CYS A 12 -5.350 -4.990 -6.270 1.00 0.00 C ATOM 171 C CYS A 12 -5.757 -6.138 -5.344 1.00 0.00 C ATOM 172 O CYS A 12 -6.397 -5.971 -4.307 1.00 0.00 O ATOM 173 CB CYS A 12 -3.821 -4.925 -6.277 1.00 0.00 C ATOM 174 SG CYS A 12 -3.040 -4.177 -4.800 1.00 0.00 S ATOM 0 H CYS A 12 -5.951 -3.554 -4.868 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.866 -5.223 -7.202 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.435 -5.938 -6.393 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.506 -4.361 -7.155 1.00 0.00 H new ATOM 180 N LYS A 13 -5.305 -7.321 -5.752 1.00 0.00 N ATOM 181 CA LYS A 13 -5.523 -8.591 -5.046 1.00 0.00 C ATOM 182 C LYS A 13 -4.294 -9.463 -4.774 1.00 0.00 C ATOM 183 O LYS A 13 -4.239 -10.136 -3.747 1.00 0.00 O ATOM 184 CB LYS A 13 -6.749 -9.403 -5.470 1.00 0.00 C ATOM 185 CG LYS A 13 -7.916 -9.200 -4.501 1.00 0.00 C ATOM 186 CD LYS A 13 -7.666 -9.620 -3.051 1.00 0.00 C ATOM 187 CE LYS A 13 -6.912 -8.567 -2.236 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.706 -9.108 -1.594 1.00 0.00 N ATOM 0 H LYS A 13 -4.760 -7.431 -6.607 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.777 -8.192 -4.064 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.053 -9.108 -6.474 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.490 -10.461 -5.513 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.191 -8.145 -4.510 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.775 -9.756 -4.876 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.622 -9.825 -2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.098 -10.551 -3.042 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.632 -7.740 -2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.575 -8.161 -1.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.279 -8.379 -0.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.961 -9.934 -1.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.023 -9.394 -2.324 1.00 0.00 H new ATOM 202 N THR A 14 -3.338 -9.445 -5.699 1.00 0.00 N ATOM 203 CA THR A 14 -2.081 -10.204 -5.626 1.00 0.00 C ATOM 204 C THR A 14 -0.920 -9.322 -5.157 1.00 0.00 C ATOM 205 O THR A 14 -0.983 -8.098 -5.250 1.00 0.00 O ATOM 206 CB THR A 14 -1.656 -10.807 -6.967 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.142 -9.816 -7.860 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.747 -11.673 -7.602 1.00 0.00 C ATOM 0 H THR A 14 -3.414 -8.886 -6.549 1.00 0.00 H new ATOM 0 HA THR A 14 -2.288 -11.004 -4.916 1.00 0.00 H new ATOM 0 HB THR A 14 -0.832 -11.488 -6.754 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.842 -9.158 -8.057 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.388 -12.073 -8.550 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.995 -12.496 -6.931 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.636 -11.067 -7.777 1.00 0.00 H new ATOM 216 N HIS A 15 0.257 -9.932 -5.051 1.00 0.00 N ATOM 217 CA HIS A 15 1.459 -9.197 -4.633 1.00 0.00 C ATOM 218 C HIS A 15 2.165 -8.692 -5.893 1.00 0.00 C ATOM 219 O HIS A 15 2.938 -7.737 -5.838 1.00 0.00 O ATOM 220 CB HIS A 15 2.379 -10.116 -3.826 1.00 0.00 C ATOM 221 CG HIS A 15 3.217 -11.087 -4.660 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.391 -10.801 -5.214 1.00 0.00 N ATOM 223 CD2 HIS A 15 2.770 -12.181 -5.269 1.00 0.00 C ATOM 224 CE1 HIS A 15 4.654 -11.681 -6.177 1.00 0.00 C ATOM 225 NE2 HIS A 15 3.603 -12.491 -6.259 1.00 0.00 N ATOM 0 H HIS A 15 0.410 -10.922 -5.245 1.00 0.00 H new ATOM 0 HA HIS A 15 1.191 -8.353 -3.997 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.051 -9.499 -3.230 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.771 -10.692 -3.128 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.877 -12.728 -5.004 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.550 -11.728 -6.777 1.00 0.00 H new ATOM 0 HE2 HIS A 15 3.461 -13.221 -6.957 1.00 0.00 H new ATOM 234 N ASP A 16 1.901 -9.342 -7.023 1.00 0.00 N ATOM 235 CA ASP A 16 2.400 -9.110 -8.385 1.00 0.00 C ATOM 236 C ASP A 16 2.009 -7.702 -8.840 1.00 0.00 C ATOM 237 O ASP A 16 2.876 -6.892 -9.163 1.00 0.00 O ATOM 238 CB ASP A 16 1.770 -10.194 -9.264 1.00 0.00 C ATOM 239 CG ASP A 16 1.980 -11.598 -8.693 1.00 0.00 C ATOM 240 OD1 ASP A 16 1.211 -11.993 -7.790 1.00 0.00 O ATOM 241 OD2 ASP A 16 3.065 -12.172 -8.929 1.00 0.00 O ATOM 0 H ASP A 16 1.260 -10.135 -7.010 1.00 0.00 H new ATOM 0 HA ASP A 16 3.487 -9.168 -8.445 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.702 -10.001 -9.366 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.200 -10.143 -10.264 1.00 0.00 H new ATOM 247 N ASP A 17 0.812 -7.332 -8.392 1.00 0.00 N ATOM 248 CA ASP A 17 0.092 -6.068 -8.598 1.00 0.00 C ATOM 249 C ASP A 17 0.743 -4.869 -7.905 1.00 0.00 C ATOM 250 O ASP A 17 0.261 -3.744 -8.030 1.00 0.00 O ATOM 251 CB ASP A 17 -1.219 -6.308 -7.846 1.00 0.00 C ATOM 252 CG ASP A 17 -2.432 -6.841 -8.611 1.00 0.00 C ATOM 253 OD1 ASP A 17 -3.106 -7.719 -8.032 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.819 -6.154 -9.581 1.00 0.00 O ATOM 0 H ASP A 17 0.263 -7.971 -7.817 1.00 0.00 H new ATOM 0 HA ASP A 17 0.034 -5.839 -9.662 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.009 -7.007 -7.036 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.511 -5.364 -7.385 1.00 0.00 H new ATOM 260 N CYS A 18 1.795 -5.134 -7.135 1.00 0.00 N ATOM 261 CA CYS A 18 2.559 -4.133 -6.376 1.00 0.00 C ATOM 262 C CYS A 18 4.077 -4.277 -6.492 1.00 0.00 C ATOM 263 O CYS A 18 4.794 -3.280 -6.425 1.00 0.00 O ATOM 264 CB CYS A 18 2.237 -4.290 -4.889 1.00 0.00 C ATOM 265 SG CYS A 18 0.466 -4.407 -4.441 1.00 0.00 S ATOM 0 H CYS A 18 2.155 -6.081 -7.014 1.00 0.00 H new ATOM 0 HA CYS A 18 2.270 -3.168 -6.794 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.740 -5.185 -4.524 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.668 -3.442 -4.356 1.00 0.00 H new ATOM 271 N SER A 19 4.507 -5.522 -6.310 1.00 0.00 N ATOM 272 CA SER A 19 5.839 -6.145 -6.351 1.00 0.00 C ATOM 273 C SER A 19 7.117 -5.358 -6.644 1.00 0.00 C ATOM 274 O SER A 19 8.160 -5.684 -6.080 1.00 0.00 O ATOM 275 CB SER A 19 5.761 -7.412 -7.205 1.00 0.00 C ATOM 276 OG SER A 19 6.579 -8.422 -6.609 1.00 0.00 O ATOM 0 H SER A 19 3.815 -6.239 -6.094 1.00 0.00 H new ATOM 0 HA SER A 19 6.017 -6.307 -5.288 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.729 -7.756 -7.276 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.098 -7.204 -8.220 1.00 0.00 H new ATOM 0 HG SER A 19 6.262 -8.605 -5.700 1.00 0.00 H new ATOM 282 N GLY A 20 7.026 -4.373 -7.534 1.00 0.00 N ATOM 283 CA GLY A 20 8.156 -3.523 -7.937 1.00 0.00 C ATOM 284 C GLY A 20 8.410 -2.370 -6.963 1.00 0.00 C ATOM 285 O GLY A 20 9.347 -1.593 -7.139 1.00 0.00 O ATOM 0 H GLY A 20 6.154 -4.135 -8.006 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.056 -4.134 -8.011 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.963 -3.117 -8.930 1.00 0.00 H new ATOM 289 N ALA A 21 7.524 -2.223 -5.983 1.00 0.00 N ATOM 290 CA ALA A 21 7.562 -1.195 -4.932 1.00 0.00 C ATOM 291 C ALA A 21 8.741 -1.294 -3.961 1.00 0.00 C ATOM 292 O ALA A 21 9.292 -2.360 -3.692 1.00 0.00 O ATOM 293 CB ALA A 21 6.282 -1.354 -4.110 1.00 0.00 C ATOM 0 H ALA A 21 6.720 -2.843 -5.890 1.00 0.00 H new ATOM 0 HA ALA A 21 7.664 -0.235 -5.438 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.266 -0.609 -3.314 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.415 -1.214 -4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.252 -2.352 -3.673 1.00 0.00 H new ATOM 299 N TRP A 22 9.026 -0.141 -3.364 1.00 0.00 N ATOM 300 CA TRP A 22 10.105 0.012 -2.376 1.00 0.00 C ATOM 301 C TRP A 22 9.553 -0.098 -0.954 1.00 0.00 C ATOM 302 O TRP A 22 10.280 -0.428 -0.017 1.00 0.00 O ATOM 303 CB TRP A 22 10.869 1.321 -2.581 1.00 0.00 C ATOM 304 CG TRP A 22 9.998 2.575 -2.474 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.247 3.082 -3.448 1.00 0.00 C ATOM 306 CD2 TRP A 22 9.813 3.369 -1.348 1.00 0.00 C ATOM 307 NE1 TRP A 22 8.578 4.136 -2.989 1.00 0.00 N ATOM 308 CE2 TRP A 22 8.888 4.340 -1.712 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.393 3.393 -0.085 1.00 0.00 C ATOM 310 CZ2 TRP A 22 8.519 5.321 -0.799 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.046 4.393 0.815 1.00 0.00 C ATOM 312 CH2 TRP A 22 9.108 5.356 0.459 1.00 0.00 C ATOM 0 H TRP A 22 8.516 0.723 -3.549 1.00 0.00 H new ATOM 0 HA TRP A 22 10.816 -0.801 -2.524 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.668 1.382 -1.842 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.343 1.303 -3.563 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.189 2.697 -4.456 1.00 0.00 H new ATOM 0 HE1 TRP A 22 7.927 4.701 -3.533 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.111 2.637 0.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 7.775 6.056 -1.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 10.505 4.422 1.792 1.00 0.00 H new ATOM 0 HH2 TRP A 22 8.837 6.131 1.160 1.00 0.00 H new ATOM 323 N PHE A 23 8.269 0.220 -0.816 1.00 0.00 N ATOM 324 CA PHE A 23 7.564 0.168 0.474 1.00 0.00 C ATOM 325 C PHE A 23 6.446 -0.877 0.474 1.00 0.00 C ATOM 326 O PHE A 23 6.504 -1.850 1.223 1.00 0.00 O ATOM 327 CB PHE A 23 7.069 1.575 0.814 1.00 0.00 C ATOM 328 CG PHE A 23 6.716 1.758 2.293 1.00 0.00 C ATOM 329 CD1 PHE A 23 7.589 1.363 3.299 1.00 0.00 C ATOM 330 CD2 PHE A 23 5.485 2.309 2.627 1.00 0.00 C ATOM 331 CE1 PHE A 23 7.232 1.512 4.633 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.119 2.448 3.961 1.00 0.00 C ATOM 333 CZ PHE A 23 5.994 2.051 4.966 1.00 0.00 C ATOM 0 H PHE A 23 7.682 0.522 -1.593 1.00 0.00 H new ATOM 0 HA PHE A 23 8.250 -0.157 1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.837 2.298 0.540 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.191 1.799 0.209 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.549 0.939 3.043 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.810 2.630 1.848 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.916 1.209 5.412 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.156 2.864 4.216 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.713 2.161 6.003 1.00 0.00 H new ATOM 343 N CYS A 24 5.363 -0.590 -0.243 1.00 0.00 N ATOM 344 CA CYS A 24 4.194 -1.475 -0.351 1.00 0.00 C ATOM 345 C CYS A 24 4.169 -2.478 -1.506 1.00 0.00 C ATOM 346 O CYS A 24 3.459 -2.289 -2.492 1.00 0.00 O ATOM 347 CB CYS A 24 2.948 -0.592 -0.253 1.00 0.00 C ATOM 348 SG CYS A 24 2.950 0.475 1.235 1.00 0.00 S ATOM 0 H CYS A 24 5.266 0.275 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 24 4.242 -2.179 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.881 0.034 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.060 -1.224 -0.240 1.00 0.00 H new ATOM 354 N GLN A 25 4.930 -3.561 -1.380 1.00 0.00 N ATOM 355 CA GLN A 25 5.052 -4.635 -2.377 1.00 0.00 C ATOM 356 C GLN A 25 3.988 -5.730 -2.468 1.00 0.00 C ATOM 357 O GLN A 25 3.937 -6.461 -3.457 1.00 0.00 O ATOM 358 CB GLN A 25 6.392 -5.369 -2.306 1.00 0.00 C ATOM 359 CG GLN A 25 7.644 -4.500 -2.172 1.00 0.00 C ATOM 360 CD GLN A 25 7.908 -4.065 -0.730 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.197 -4.386 0.222 1.00 0.00 O ATOM 362 NE2 GLN A 25 8.977 -3.296 -0.544 1.00 0.00 N ATOM 0 H GLN A 25 5.502 -3.727 -0.552 1.00 0.00 H new ATOM 0 HA GLN A 25 4.922 -4.014 -3.264 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.361 -6.054 -1.459 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.495 -5.978 -3.204 1.00 0.00 H new ATOM 0 HG2 GLN A 25 8.507 -5.053 -2.544 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.537 -3.616 -2.800 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.561 -3.034 -1.338 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.213 -2.968 0.393 1.00 0.00 H new ATOM 371 N ALA A 26 3.233 -5.943 -1.393 1.00 0.00 N ATOM 372 CA ALA A 26 2.186 -6.975 -1.359 1.00 0.00 C ATOM 373 C ALA A 26 0.795 -6.348 -1.243 1.00 0.00 C ATOM 374 O ALA A 26 0.627 -5.308 -0.609 1.00 0.00 O ATOM 375 CB ALA A 26 2.394 -7.871 -0.138 1.00 0.00 C ATOM 0 H ALA A 26 3.324 -5.414 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 26 2.252 -7.546 -2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.618 -8.636 -0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.372 -8.348 -0.199 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.340 -7.269 0.769 1.00 0.00 H new ATOM 381 N CYS A 27 -0.182 -6.937 -1.928 1.00 0.00 N ATOM 382 CA CYS A 27 -1.548 -6.398 -1.853 1.00 0.00 C ATOM 383 C CYS A 27 -2.320 -7.090 -0.728 1.00 0.00 C ATOM 384 O CYS A 27 -2.894 -8.163 -0.906 1.00 0.00 O ATOM 385 CB CYS A 27 -2.263 -6.552 -3.195 1.00 0.00 C ATOM 386 SG CYS A 27 -3.645 -5.354 -3.248 1.00 0.00 S ATOM 0 H CYS A 27 -0.068 -7.758 -2.522 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.498 -5.333 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.571 -6.370 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.637 -7.569 -3.312 1.00 0.00 H new ATOM 392 N TRP A 28 -2.689 -6.241 0.227 1.00 0.00 N ATOM 393 CA TRP A 28 -3.423 -6.673 1.425 1.00 0.00 C ATOM 394 C TRP A 28 -4.891 -7.042 1.203 1.00 0.00 C ATOM 395 O TRP A 28 -5.578 -6.581 0.292 1.00 0.00 O ATOM 396 CB TRP A 28 -3.282 -5.666 2.568 1.00 0.00 C ATOM 397 CG TRP A 28 -1.855 -5.608 3.117 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.731 -5.824 2.440 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.512 -5.523 4.462 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.282 -5.980 3.288 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.149 -5.787 4.532 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.174 -5.049 5.589 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.553 -5.594 5.716 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.469 -4.830 6.767 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.109 -5.106 6.836 1.00 0.00 C ATOM 0 H TRP A 28 -2.492 -5.241 0.199 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.939 -7.608 1.705 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.574 -4.677 2.216 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.968 -5.934 3.372 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.652 -5.866 1.364 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.240 -6.212 3.025 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.235 -4.851 5.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.607 -5.822 5.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.982 -4.443 7.635 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.431 -4.942 7.757 1.00 0.00 H new ATOM 416 N ASN A 29 -5.143 -8.196 1.815 1.00 0.00 N ATOM 417 CA ASN A 29 -6.443 -8.882 1.831 1.00 0.00 C ATOM 418 C ASN A 29 -7.573 -8.021 2.403 1.00 0.00 C ATOM 419 O ASN A 29 -8.503 -7.650 1.690 1.00 0.00 O ATOM 420 CB ASN A 29 -6.313 -10.236 2.529 1.00 0.00 C ATOM 421 CG ASN A 29 -5.330 -11.136 1.778 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.161 -11.048 0.563 1.00 0.00 O ATOM 423 ND2 ASN A 29 -4.593 -11.961 2.516 1.00 0.00 N ATOM 0 H ASN A 29 -4.425 -8.702 2.334 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.735 -9.063 0.797 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.972 -10.092 3.554 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.289 -10.719 2.583 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.873 -12.534 2.076 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.747 -12.021 3.522 1.00 0.00 H new ATOM 430 N SER A 30 -7.217 -7.418 3.534 1.00 0.00 N ATOM 431 CA SER A 30 -8.043 -6.521 4.354 1.00 0.00 C ATOM 432 C SER A 30 -8.348 -5.186 3.671 1.00 0.00 C ATOM 433 O SER A 30 -9.489 -4.897 3.314 1.00 0.00 O ATOM 434 CB SER A 30 -7.267 -6.280 5.651 1.00 0.00 C ATOM 435 OG SER A 30 -5.922 -5.919 5.328 1.00 0.00 O ATOM 0 H SER A 30 -6.287 -7.547 3.932 1.00 0.00 H new ATOM 0 HA SER A 30 -9.012 -6.988 4.529 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.740 -5.488 6.231 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.278 -7.178 6.269 1.00 0.00 H new ATOM 0 HG SER A 30 -5.418 -5.761 6.154 1.00 0.00 H new ATOM 441 N ALA A 31 -7.277 -4.512 3.260 1.00 0.00 N ATOM 442 CA ALA A 31 -7.320 -3.205 2.589 1.00 0.00 C ATOM 443 C ALA A 31 -7.607 -3.192 1.086 1.00 0.00 C ATOM 444 O ALA A 31 -8.339 -2.307 0.647 1.00 0.00 O ATOM 445 CB ALA A 31 -5.983 -2.512 2.863 1.00 0.00 C ATOM 0 H ALA A 31 -6.328 -4.864 3.385 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.184 -2.688 3.008 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.974 -1.535 2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.851 -2.387 3.938 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.170 -3.120 2.466 1.00 0.00 H new ATOM 451 N ARG A 32 -7.221 -4.242 0.366 1.00 0.00 N ATOM 452 CA ARG A 32 -7.400 -4.418 -1.082 1.00 0.00 C ATOM 453 C ARG A 32 -6.583 -3.457 -1.950 1.00 0.00 C ATOM 454 O ARG A 32 -6.725 -3.368 -3.169 1.00 0.00 O ATOM 455 CB ARG A 32 -8.872 -4.371 -1.495 1.00 0.00 C ATOM 456 CG ARG A 32 -9.666 -5.526 -0.881 1.00 0.00 C ATOM 457 CD ARG A 32 -11.009 -5.035 -0.334 1.00 0.00 C ATOM 458 NE ARG A 32 -10.806 -4.203 0.860 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.232 -2.950 1.064 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.566 -2.151 0.041 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.048 -2.384 2.264 1.00 0.00 N ATOM 0 H ARG A 32 -6.749 -5.038 0.795 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.006 -5.416 -1.272 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.308 -3.422 -1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.947 -4.414 -2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.835 -6.297 -1.633 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.088 -5.984 -0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.532 -4.462 -1.099 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.641 -5.888 -0.087 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.279 -4.630 1.622 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.498 -2.494 -0.917 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.888 -1.200 0.221 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.588 -2.907 3.009 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.368 -1.430 2.432 1.00 0.00 H new ATOM 475 N THR A 33 -5.547 -2.930 -1.305 1.00 0.00 N ATOM 476 CA THR A 33 -4.588 -1.978 -1.886 1.00 0.00 C ATOM 477 C THR A 33 -3.205 -2.464 -1.446 1.00 0.00 C ATOM 478 O THR A 33 -3.072 -3.391 -0.650 1.00 0.00 O ATOM 479 CB THR A 33 -4.786 -0.577 -1.304 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.717 -0.643 0.123 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.086 0.092 -1.754 1.00 0.00 C ATOM 0 H THR A 33 -5.339 -3.157 -0.332 1.00 0.00 H new ATOM 0 HA THR A 33 -4.712 -1.928 -2.968 1.00 0.00 H new ATOM 0 HB THR A 33 -3.982 0.050 -1.690 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.842 0.254 0.498 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.161 1.082 -1.303 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.090 0.186 -2.840 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.935 -0.515 -1.440 1.00 0.00 H new ATOM 489 N CYS A 34 -2.217 -2.009 -2.210 1.00 0.00 N ATOM 490 CA CYS A 34 -0.829 -2.375 -1.896 1.00 0.00 C ATOM 491 C CYS A 34 -0.523 -1.885 -0.480 1.00 0.00 C ATOM 492 O CYS A 34 -1.102 -0.933 0.043 1.00 0.00 O ATOM 493 CB CYS A 34 0.158 -1.808 -2.918 1.00 0.00 C ATOM 494 SG CYS A 34 -0.123 -2.460 -4.604 1.00 0.00 S ATOM 0 H CYS A 34 -2.337 -1.407 -3.025 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.715 -3.458 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.074 -0.721 -2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.175 -2.045 -2.606 1.00 0.00 H new ATOM 500 N GLY A 35 0.274 -2.739 0.156 1.00 0.00 N ATOM 501 CA GLY A 35 0.781 -2.624 1.530 1.00 0.00 C ATOM 502 C GLY A 35 2.137 -3.326 1.645 1.00 0.00 C ATOM 503 O GLY A 35 2.583 -3.947 0.682 1.00 0.00 O ATOM 0 H GLY A 35 0.608 -3.588 -0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.881 -1.574 1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.071 -3.069 2.227 1.00 0.00 H new ATOM 507 N PRO A 36 2.781 -3.271 2.808 1.00 0.00 N ATOM 508 CA PRO A 36 4.094 -3.900 3.009 1.00 0.00 C ATOM 509 C PRO A 36 4.108 -5.393 2.679 1.00 0.00 C ATOM 510 O PRO A 36 3.067 -6.049 2.658 1.00 0.00 O ATOM 511 CB PRO A 36 4.499 -3.557 4.445 1.00 0.00 C ATOM 512 CG PRO A 36 3.165 -3.365 5.171 1.00 0.00 C ATOM 513 CD PRO A 36 2.197 -2.869 4.096 1.00 0.00 C ATOM 0 HA PRO A 36 4.835 -3.512 2.309 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.087 -4.357 4.896 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.108 -2.654 4.483 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.819 -4.299 5.613 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.258 -2.643 5.982 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.208 -3.307 4.230 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.076 -1.787 4.149 1.00 0.00 H new ATOM 521 N TYR A 37 5.314 -5.914 2.473 1.00 0.00 N ATOM 522 CA TYR A 37 5.516 -7.328 2.128 1.00 0.00 C ATOM 523 C TYR A 37 5.318 -8.478 3.118 1.00 0.00 C ATOM 524 O TYR A 37 6.141 -9.358 3.361 1.00 0.00 O ATOM 525 CB TYR A 37 6.845 -7.484 1.387 1.00 0.00 C ATOM 526 CG TYR A 37 6.788 -8.376 0.145 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.664 -9.123 -0.187 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.781 -8.197 -0.812 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.483 -9.594 -1.482 1.00 0.00 C ATOM 530 CE2 TYR A 37 7.627 -8.699 -2.099 1.00 0.00 C ATOM 531 CZ TYR A 37 6.455 -9.359 -2.447 1.00 0.00 C ATOM 532 OH TYR A 37 6.104 -9.451 -3.758 1.00 0.00 O ATOM 0 H TYR A 37 6.178 -5.376 2.539 1.00 0.00 H new ATOM 0 HA TYR A 37 4.616 -7.491 1.534 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.198 -6.496 1.091 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.583 -7.893 2.077 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.924 -9.340 0.569 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.682 -7.662 -0.552 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.588 -10.142 -1.738 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.416 -8.576 -2.826 1.00 0.00 H new ATOM 0 HH TYR A 37 5.571 -10.261 -3.898 1.00 0.00 H new