USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 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 9 ASN : amide:sc= 0.464 K(o=0.97,f=-0.38) USER MOD Set 1.2: A 33 THR OG1 : rot 148:sc= 0.503 USER MOD Set 2.1: A 15 HIS : no HE2:sc= 0.764! C(o=3.5!,f=-6.5!) USER MOD Set 2.2: A 25 GLN : amide:sc= 1.07 X(o=3.5,f=3) USER MOD Set 2.3: A 37 TYR OH : rot -52:sc= 1.63 USER MOD Single : A 10 LYS NZ :NH3+ 153:sc= 0.563 (180deg=0.25) USER MOD Single : A 13 LYS NZ :NH3+ 151:sc= 0.551 (180deg=0.18) USER MOD Single : A 14 THR OG1 : rot 130:sc= 0.249 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.747 K(o=0.75,f=-0.0094) USER MOD Single : A 30 SER OG : rot 180:sc= 0.0177 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 4.885 5.490 -4.680 1.00 0.00 N ATOM 76 CA PRO A 6 3.819 5.830 -5.633 1.00 0.00 C ATOM 77 C PRO A 6 2.803 4.688 -5.706 1.00 0.00 C ATOM 78 O PRO A 6 1.733 4.823 -6.298 1.00 0.00 O ATOM 79 CB PRO A 6 4.558 6.041 -6.957 1.00 0.00 C ATOM 80 CG PRO A 6 5.759 5.097 -6.869 1.00 0.00 C ATOM 81 CD PRO A 6 6.112 5.083 -5.381 1.00 0.00 C ATOM 0 HA PRO A 6 3.246 6.714 -5.355 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.924 5.801 -7.810 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.874 7.077 -7.077 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.509 4.099 -7.229 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.593 5.455 -7.473 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.434 4.091 -5.064 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.932 5.768 -5.166 1.00 0.00 H new ATOM 89 N ILE A 7 3.179 3.554 -5.123 1.00 0.00 N ATOM 90 CA ILE A 7 2.422 2.296 -5.037 1.00 0.00 C ATOM 91 C ILE A 7 1.541 2.095 -3.802 1.00 0.00 C ATOM 92 O ILE A 7 0.558 1.364 -3.896 1.00 0.00 O ATOM 93 CB ILE A 7 3.472 1.192 -5.187 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.903 -0.159 -5.624 1.00 0.00 C ATOM 95 CG2 ILE A 7 4.351 1.072 -3.940 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.364 -0.108 -7.055 1.00 0.00 C ATOM 0 H ILE A 7 4.086 3.478 -4.663 1.00 0.00 H new ATOM 0 HA ILE A 7 1.667 2.292 -5.823 1.00 0.00 H new ATOM 0 HB ILE A 7 4.109 1.509 -6.013 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.679 -0.921 -5.554 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.104 -0.455 -4.944 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.083 0.278 -4.086 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.869 2.016 -3.768 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.728 0.837 -3.077 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.968 -1.086 -7.330 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.570 0.636 -7.118 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.169 0.162 -7.738 1.00 0.00 H new ATOM 108 N CYS A 8 1.877 2.716 -2.675 1.00 0.00 N ATOM 109 CA CYS A 8 1.089 2.570 -1.442 1.00 0.00 C ATOM 110 C CYS A 8 -0.378 2.946 -1.653 1.00 0.00 C ATOM 111 O CYS A 8 -0.730 3.890 -2.359 1.00 0.00 O ATOM 112 CB CYS A 8 1.713 3.330 -0.269 1.00 0.00 C ATOM 113 SG CYS A 8 3.355 2.716 0.253 1.00 0.00 S ATOM 0 H CYS A 8 2.689 3.327 -2.584 1.00 0.00 H new ATOM 0 HA CYS A 8 1.109 1.513 -1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.803 4.381 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.034 3.279 0.582 1.00 0.00 H new ATOM 119 N ASN A 9 -1.146 1.899 -1.366 1.00 0.00 N ATOM 120 CA ASN A 9 -2.609 1.770 -1.429 1.00 0.00 C ATOM 121 C ASN A 9 -3.210 1.571 -2.823 1.00 0.00 C ATOM 122 O ASN A 9 -4.423 1.676 -3.002 1.00 0.00 O ATOM 123 CB ASN A 9 -3.370 2.857 -0.668 1.00 0.00 C ATOM 124 CG ASN A 9 -3.539 2.458 0.799 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.261 1.524 1.144 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.802 3.114 1.691 1.00 0.00 N ATOM 0 H ASN A 9 -0.721 1.027 -1.051 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.758 0.825 -0.906 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.832 3.802 -0.735 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.347 3.014 -1.124 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.831 2.844 2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.207 3.887 1.392 1.00 0.00 H new ATOM 133 N LYS A 10 -2.377 1.192 -3.788 1.00 0.00 N ATOM 134 CA LYS A 10 -2.838 0.944 -5.162 1.00 0.00 C ATOM 135 C LYS A 10 -3.760 -0.274 -5.065 1.00 0.00 C ATOM 136 O LYS A 10 -3.331 -1.313 -4.568 1.00 0.00 O ATOM 137 CB LYS A 10 -1.618 0.825 -6.078 1.00 0.00 C ATOM 138 CG LYS A 10 -1.599 -0.217 -7.199 1.00 0.00 C ATOM 139 CD LYS A 10 -2.658 -0.078 -8.294 1.00 0.00 C ATOM 140 CE LYS A 10 -2.383 -1.019 -9.468 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.220 -2.430 -9.092 1.00 0.00 N ATOM 0 H LYS A 10 -1.377 1.048 -3.649 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.417 1.747 -5.617 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.464 1.800 -6.540 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.754 0.633 -5.443 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.617 -0.188 -7.672 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.706 -1.203 -6.747 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.642 -0.293 -7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.680 0.952 -8.650 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.203 -0.939 -10.182 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.481 -0.686 -9.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.490 -3.036 -9.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.227 -2.610 -8.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.827 -2.644 -8.275 1.00 0.00 H new ATOM 155 N PRO A 11 -4.930 -0.187 -5.692 1.00 0.00 N ATOM 156 CA PRO A 11 -5.888 -1.301 -5.646 1.00 0.00 C ATOM 157 C PRO A 11 -5.439 -2.441 -6.564 1.00 0.00 C ATOM 158 O PRO A 11 -4.965 -2.276 -7.687 1.00 0.00 O ATOM 159 CB PRO A 11 -7.213 -0.693 -6.110 1.00 0.00 C ATOM 160 CG PRO A 11 -7.113 0.747 -5.601 1.00 0.00 C ATOM 161 CD PRO A 11 -5.640 1.093 -5.828 1.00 0.00 C ATOM 0 HA PRO A 11 -5.972 -1.738 -4.651 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.321 -0.734 -7.194 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.070 -1.215 -5.685 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.774 1.416 -6.152 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.388 0.823 -4.549 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.483 1.530 -6.814 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.287 1.821 -5.097 1.00 0.00 H new ATOM 169 N CYS A 12 -5.205 -3.498 -5.792 1.00 0.00 N ATOM 170 CA CYS A 12 -4.735 -4.844 -6.151 1.00 0.00 C ATOM 171 C CYS A 12 -5.550 -5.984 -5.537 1.00 0.00 C ATOM 172 O CYS A 12 -6.695 -5.800 -5.131 1.00 0.00 O ATOM 173 CB CYS A 12 -3.314 -4.883 -5.587 1.00 0.00 C ATOM 174 SG CYS A 12 -3.228 -4.638 -3.776 1.00 0.00 S ATOM 0 H CYS A 12 -5.355 -3.430 -4.785 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.816 -4.998 -7.227 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.861 -5.843 -5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.718 -4.113 -6.077 1.00 0.00 H new ATOM 180 N LYS A 13 -5.090 -7.189 -5.865 1.00 0.00 N ATOM 181 CA LYS A 13 -5.624 -8.490 -5.435 1.00 0.00 C ATOM 182 C LYS A 13 -4.545 -9.357 -4.782 1.00 0.00 C ATOM 183 O LYS A 13 -4.788 -9.946 -3.730 1.00 0.00 O ATOM 184 CB LYS A 13 -6.283 -9.246 -6.590 1.00 0.00 C ATOM 185 CG LYS A 13 -7.713 -8.771 -6.860 1.00 0.00 C ATOM 186 CD LYS A 13 -7.864 -8.169 -8.258 1.00 0.00 C ATOM 187 CE LYS A 13 -7.421 -6.705 -8.307 1.00 0.00 C ATOM 188 NZ LYS A 13 -6.731 -6.416 -9.572 1.00 0.00 N ATOM 0 H LYS A 13 -4.282 -7.296 -6.478 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.390 -8.278 -4.689 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.685 -9.118 -7.492 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.294 -10.312 -6.363 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.400 -9.610 -6.751 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.995 -8.029 -6.113 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.274 -8.749 -8.967 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.905 -8.243 -8.573 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.288 -6.053 -8.202 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.759 -6.491 -7.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.869 -5.416 -9.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.715 -6.609 -9.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.120 -7.018 -10.325 1.00 0.00 H new ATOM 202 N THR A 14 -3.340 -9.338 -5.342 1.00 0.00 N ATOM 203 CA THR A 14 -2.189 -10.103 -4.839 1.00 0.00 C ATOM 204 C THR A 14 -0.983 -9.181 -4.648 1.00 0.00 C ATOM 205 O THR A 14 -1.029 -8.054 -5.136 1.00 0.00 O ATOM 206 CB THR A 14 -1.796 -11.224 -5.804 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.487 -10.648 -7.075 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.830 -12.347 -5.902 1.00 0.00 C ATOM 0 H THR A 14 -3.125 -8.784 -6.171 1.00 0.00 H new ATOM 0 HA THR A 14 -2.484 -10.542 -3.886 1.00 0.00 H new ATOM 0 HB THR A 14 -0.911 -11.720 -5.405 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.619 -10.982 -7.383 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.480 -13.103 -6.605 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.969 -12.800 -4.920 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.779 -11.939 -6.251 1.00 0.00 H new ATOM 216 N HIS A 15 0.206 -9.739 -4.435 1.00 0.00 N ATOM 217 CA HIS A 15 1.383 -8.884 -4.227 1.00 0.00 C ATOM 218 C HIS A 15 2.030 -8.524 -5.566 1.00 0.00 C ATOM 219 O HIS A 15 2.793 -7.566 -5.670 1.00 0.00 O ATOM 220 CB HIS A 15 2.342 -9.609 -3.280 1.00 0.00 C ATOM 221 CG HIS A 15 3.321 -10.578 -3.946 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.504 -10.214 -4.434 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.025 -11.754 -4.490 1.00 0.00 C ATOM 224 CE1 HIS A 15 4.904 -11.113 -5.329 1.00 0.00 C ATOM 225 NE2 HIS A 15 3.956 -12.043 -5.396 1.00 0.00 N ATOM 0 H HIS A 15 0.383 -10.743 -4.401 1.00 0.00 H new ATOM 0 HA HIS A 15 1.096 -7.938 -3.768 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.915 -8.862 -2.730 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.753 -10.162 -2.548 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.022 -9.378 -4.164 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.174 -12.370 -4.240 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.824 -11.092 -5.894 1.00 0.00 H new ATOM 234 N ASP A 16 1.814 -9.378 -6.563 1.00 0.00 N ATOM 235 CA ASP A 16 2.248 -9.302 -7.966 1.00 0.00 C ATOM 236 C ASP A 16 1.630 -8.054 -8.601 1.00 0.00 C ATOM 237 O ASP A 16 2.285 -7.312 -9.332 1.00 0.00 O ATOM 238 CB ASP A 16 1.773 -10.569 -8.679 1.00 0.00 C ATOM 239 CG ASP A 16 1.980 -11.830 -7.838 1.00 0.00 C ATOM 240 OD1 ASP A 16 3.086 -12.409 -7.909 1.00 0.00 O ATOM 241 OD2 ASP A 16 1.150 -12.043 -6.930 1.00 0.00 O ATOM 0 H ASP A 16 1.276 -10.229 -6.397 1.00 0.00 H new ATOM 0 HA ASP A 16 3.333 -9.232 -8.044 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.715 -10.469 -8.923 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.309 -10.674 -9.622 1.00 0.00 H new ATOM 247 N ASP A 17 0.408 -7.759 -8.168 1.00 0.00 N ATOM 248 CA ASP A 17 -0.414 -6.621 -8.605 1.00 0.00 C ATOM 249 C ASP A 17 0.219 -5.324 -8.096 1.00 0.00 C ATOM 250 O ASP A 17 -0.052 -4.234 -8.598 1.00 0.00 O ATOM 251 CB ASP A 17 -1.781 -6.895 -7.975 1.00 0.00 C ATOM 252 CG ASP A 17 -3.059 -6.439 -8.681 1.00 0.00 C ATOM 253 OD1 ASP A 17 -3.129 -5.325 -9.243 1.00 0.00 O ATOM 254 OD2 ASP A 17 -4.058 -7.171 -8.512 1.00 0.00 O ATOM 0 H ASP A 17 -0.065 -8.331 -7.468 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.496 -6.511 -9.686 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.859 -7.972 -7.829 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.778 -6.438 -6.985 1.00 0.00 H new ATOM 260 N CYS A 18 1.108 -5.459 -7.117 1.00 0.00 N ATOM 261 CA CYS A 18 1.880 -4.397 -6.453 1.00 0.00 C ATOM 262 C CYS A 18 3.356 -4.442 -6.851 1.00 0.00 C ATOM 263 O CYS A 18 4.186 -3.777 -6.232 1.00 0.00 O ATOM 264 CB CYS A 18 1.818 -4.602 -4.938 1.00 0.00 C ATOM 265 SG CYS A 18 0.124 -4.465 -4.261 1.00 0.00 S ATOM 0 H CYS A 18 1.329 -6.378 -6.734 1.00 0.00 H new ATOM 0 HA CYS A 18 1.449 -3.442 -6.754 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.221 -5.585 -4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.457 -3.865 -4.452 1.00 0.00 H new ATOM 271 N SER A 19 3.667 -5.076 -7.979 1.00 0.00 N ATOM 272 CA SER A 19 5.025 -5.226 -8.520 1.00 0.00 C ATOM 273 C SER A 19 5.850 -3.939 -8.591 1.00 0.00 C ATOM 274 O SER A 19 7.041 -3.963 -8.285 1.00 0.00 O ATOM 275 CB SER A 19 4.951 -5.841 -9.919 1.00 0.00 C ATOM 276 OG SER A 19 4.036 -5.101 -10.732 1.00 0.00 O ATOM 0 H SER A 19 2.959 -5.517 -8.566 1.00 0.00 H new ATOM 0 HA SER A 19 5.543 -5.873 -7.812 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.940 -5.841 -10.378 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.631 -6.881 -9.851 1.00 0.00 H new ATOM 0 HG SER A 19 3.996 -5.500 -11.626 1.00 0.00 H new ATOM 282 N GLY A 20 5.181 -2.845 -8.943 1.00 0.00 N ATOM 283 CA GLY A 20 5.792 -1.512 -9.058 1.00 0.00 C ATOM 284 C GLY A 20 5.812 -0.886 -7.662 1.00 0.00 C ATOM 285 O GLY A 20 5.488 0.292 -7.527 1.00 0.00 O ATOM 0 H GLY A 20 4.185 -2.853 -9.161 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.803 -1.588 -9.457 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.223 -0.889 -9.748 1.00 0.00 H new ATOM 289 N ALA A 21 6.671 -1.496 -6.850 1.00 0.00 N ATOM 290 CA ALA A 21 6.878 -1.107 -5.447 1.00 0.00 C ATOM 291 C ALA A 21 8.175 -1.645 -4.837 1.00 0.00 C ATOM 292 O ALA A 21 8.846 -2.528 -5.367 1.00 0.00 O ATOM 293 CB ALA A 21 5.823 -1.831 -4.610 1.00 0.00 C ATOM 0 H ALA A 21 7.251 -2.282 -7.144 1.00 0.00 H new ATOM 0 HA ALA A 21 6.862 -0.017 -5.439 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.946 -1.565 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.828 -1.536 -4.944 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.941 -2.908 -4.728 1.00 0.00 H new ATOM 299 N TRP A 22 8.580 -0.848 -3.853 1.00 0.00 N ATOM 300 CA TRP A 22 9.786 -1.067 -3.042 1.00 0.00 C ATOM 301 C TRP A 22 9.462 -1.405 -1.585 1.00 0.00 C ATOM 302 O TRP A 22 10.008 -2.362 -1.036 1.00 0.00 O ATOM 303 CB TRP A 22 10.718 0.139 -3.177 1.00 0.00 C ATOM 304 CG TRP A 22 10.108 1.488 -2.788 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.358 2.280 -3.548 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.321 2.157 -1.588 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.085 3.406 -2.896 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.650 3.370 -1.692 1.00 0.00 C ATOM 309 CE3 TRP A 22 11.057 1.860 -0.448 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.683 4.277 -0.640 1.00 0.00 C ATOM 311 CZ3 TRP A 22 11.137 2.792 0.580 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.443 3.994 0.489 1.00 0.00 C ATOM 0 H TRP A 22 8.068 -0.007 -3.586 1.00 0.00 H new ATOM 0 HA TRP A 22 10.305 -1.946 -3.425 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.599 -0.034 -2.559 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.060 0.199 -4.210 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.021 2.044 -4.546 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.528 4.178 -3.262 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.564 0.910 -0.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.121 5.197 -0.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.739 2.582 1.452 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.495 4.709 1.297 1.00 0.00 H new ATOM 323 N PHE A 23 8.457 -0.725 -1.041 1.00 0.00 N ATOM 324 CA PHE A 23 7.986 -0.898 0.341 1.00 0.00 C ATOM 325 C PHE A 23 6.596 -1.538 0.383 1.00 0.00 C ATOM 326 O PHE A 23 6.389 -2.544 1.059 1.00 0.00 O ATOM 327 CB PHE A 23 7.938 0.503 0.953 1.00 0.00 C ATOM 328 CG PHE A 23 8.146 0.540 2.469 1.00 0.00 C ATOM 329 CD1 PHE A 23 7.057 0.460 3.329 1.00 0.00 C ATOM 330 CD2 PHE A 23 9.375 0.994 2.933 1.00 0.00 C ATOM 331 CE1 PHE A 23 7.197 0.866 4.651 1.00 0.00 C ATOM 332 CE2 PHE A 23 9.500 1.442 4.242 1.00 0.00 C ATOM 333 CZ PHE A 23 8.409 1.376 5.100 1.00 0.00 C ATOM 0 H PHE A 23 7.931 -0.020 -1.557 1.00 0.00 H new ATOM 0 HA PHE A 23 8.653 -1.561 0.893 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.702 1.119 0.479 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.974 0.955 0.720 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.109 0.085 2.973 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.232 0.998 2.276 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.362 0.785 5.331 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.441 1.840 4.591 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.503 1.722 6.119 1.00 0.00 H new ATOM 343 N CYS A 24 5.645 -0.935 -0.325 1.00 0.00 N ATOM 344 CA CYS A 24 4.258 -1.412 -0.410 1.00 0.00 C ATOM 345 C CYS A 24 4.089 -2.484 -1.489 1.00 0.00 C ATOM 346 O CYS A 24 3.209 -2.474 -2.349 1.00 0.00 O ATOM 347 CB CYS A 24 3.253 -0.269 -0.559 1.00 0.00 C ATOM 348 SG CYS A 24 3.114 0.803 0.917 1.00 0.00 S ATOM 0 H CYS A 24 5.814 -0.087 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 24 4.032 -1.888 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.540 0.344 -1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.272 -0.689 -0.783 1.00 0.00 H new ATOM 354 N GLN A 25 4.947 -3.486 -1.318 1.00 0.00 N ATOM 355 CA GLN A 25 5.085 -4.688 -2.153 1.00 0.00 C ATOM 356 C GLN A 25 4.040 -5.777 -1.903 1.00 0.00 C ATOM 357 O GLN A 25 3.860 -6.679 -2.719 1.00 0.00 O ATOM 358 CB GLN A 25 6.487 -5.248 -1.903 1.00 0.00 C ATOM 359 CG GLN A 25 7.553 -4.867 -2.931 1.00 0.00 C ATOM 360 CD GLN A 25 7.490 -5.752 -4.178 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.265 -6.960 -4.134 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.861 -5.167 -5.314 1.00 0.00 N ATOM 0 H GLN A 25 5.610 -3.485 -0.543 1.00 0.00 H new ATOM 0 HA GLN A 25 4.924 -4.387 -3.188 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.821 -4.913 -0.921 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.421 -6.335 -1.863 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.422 -3.824 -3.220 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.540 -4.950 -2.477 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.044 -4.164 -5.335 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.962 -5.722 -6.164 1.00 0.00 H new ATOM 371 N ALA A 26 3.385 -5.703 -0.749 1.00 0.00 N ATOM 372 CA ALA A 26 2.355 -6.680 -0.369 1.00 0.00 C ATOM 373 C ALA A 26 0.964 -6.068 -0.539 1.00 0.00 C ATOM 374 O ALA A 26 0.739 -4.875 -0.342 1.00 0.00 O ATOM 375 CB ALA A 26 2.492 -7.097 1.098 1.00 0.00 C ATOM 0 H ALA A 26 3.546 -4.975 -0.053 1.00 0.00 H new ATOM 0 HA ALA A 26 2.486 -7.549 -1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.715 -7.820 1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.471 -7.548 1.258 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.388 -6.220 1.737 1.00 0.00 H new ATOM 381 N CYS A 27 0.040 -6.930 -0.953 1.00 0.00 N ATOM 382 CA CYS A 27 -1.353 -6.504 -1.153 1.00 0.00 C ATOM 383 C CYS A 27 -2.193 -7.113 -0.028 1.00 0.00 C ATOM 384 O CYS A 27 -2.352 -8.327 0.079 1.00 0.00 O ATOM 385 CB CYS A 27 -1.842 -6.977 -2.524 1.00 0.00 C ATOM 386 SG CYS A 27 -3.550 -6.470 -2.939 1.00 0.00 S ATOM 0 H CYS A 27 0.220 -7.913 -1.155 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.439 -5.418 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.167 -6.593 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.780 -8.065 -2.562 1.00 0.00 H new ATOM 392 N TRP A 28 -2.592 -6.219 0.872 1.00 0.00 N ATOM 393 CA TRP A 28 -3.407 -6.536 2.054 1.00 0.00 C ATOM 394 C TRP A 28 -4.807 -6.748 1.474 1.00 0.00 C ATOM 395 O TRP A 28 -5.656 -5.859 1.418 1.00 0.00 O ATOM 396 CB TRP A 28 -3.380 -5.365 3.039 1.00 0.00 C ATOM 397 CG TRP A 28 -1.989 -4.983 3.545 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.847 -5.042 2.865 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.646 -4.771 4.876 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.189 -4.996 3.698 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.258 -4.820 4.939 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.360 -4.433 6.019 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.417 -4.578 6.129 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.689 -4.158 7.205 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.303 -4.234 7.268 1.00 0.00 C ATOM 0 H TRP A 28 -2.355 -5.229 0.804 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.053 -7.404 2.610 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.828 -4.495 2.559 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.007 -5.615 3.895 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.772 -5.117 1.790 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.169 -5.082 3.429 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.438 -4.384 5.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.493 -4.656 6.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.250 -3.883 8.086 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.211 -4.027 8.195 1.00 0.00 H new ATOM 416 N ASN A 29 -4.975 -8.001 1.061 1.00 0.00 N ATOM 417 CA ASN A 29 -6.167 -8.600 0.443 1.00 0.00 C ATOM 418 C ASN A 29 -7.522 -8.276 1.074 1.00 0.00 C ATOM 419 O ASN A 29 -8.540 -8.252 0.385 1.00 0.00 O ATOM 420 CB ASN A 29 -5.926 -10.100 0.268 1.00 0.00 C ATOM 421 CG ASN A 29 -6.990 -10.795 -0.583 1.00 0.00 C ATOM 422 OD1 ASN A 29 -8.040 -11.211 -0.096 1.00 0.00 O ATOM 423 ND2 ASN A 29 -6.781 -10.910 -1.891 1.00 0.00 N ATOM 0 H ASN A 29 -4.223 -8.684 1.155 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.278 -8.113 -0.526 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.949 -10.252 -0.191 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.893 -10.571 1.250 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.489 -11.341 -2.485 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.912 -10.567 -2.301 1.00 0.00 H new ATOM 430 N SER A 30 -7.521 -7.921 2.356 1.00 0.00 N ATOM 431 CA SER A 30 -8.741 -7.568 3.098 1.00 0.00 C ATOM 432 C SER A 30 -9.269 -6.241 2.552 1.00 0.00 C ATOM 433 O SER A 30 -10.472 -6.036 2.390 1.00 0.00 O ATOM 434 CB SER A 30 -8.412 -7.448 4.588 1.00 0.00 C ATOM 435 OG SER A 30 -7.246 -6.638 4.756 1.00 0.00 O ATOM 0 H SER A 30 -6.672 -7.868 2.918 1.00 0.00 H new ATOM 0 HA SER A 30 -9.503 -8.338 2.976 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.254 -7.008 5.123 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.245 -8.437 5.015 1.00 0.00 H new ATOM 0 HG SER A 30 -7.037 -6.560 5.710 1.00 0.00 H new ATOM 441 N ALA A 31 -8.328 -5.323 2.352 1.00 0.00 N ATOM 442 CA ALA A 31 -8.484 -3.962 1.819 1.00 0.00 C ATOM 443 C ALA A 31 -8.407 -3.949 0.291 1.00 0.00 C ATOM 444 O ALA A 31 -9.362 -3.547 -0.372 1.00 0.00 O ATOM 445 CB ALA A 31 -7.335 -3.148 2.418 1.00 0.00 C ATOM 0 H ALA A 31 -7.353 -5.523 2.575 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.458 -3.548 2.082 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -7.392 -2.120 2.060 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -7.410 -3.158 3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.383 -3.585 2.116 1.00 0.00 H new ATOM 451 N ARG A 32 -7.451 -4.735 -0.196 1.00 0.00 N ATOM 452 CA ARG A 32 -7.012 -5.020 -1.570 1.00 0.00 C ATOM 453 C ARG A 32 -6.172 -3.874 -2.138 1.00 0.00 C ATOM 454 O ARG A 32 -6.324 -3.432 -3.276 1.00 0.00 O ATOM 455 CB ARG A 32 -8.149 -5.417 -2.512 1.00 0.00 C ATOM 456 CG ARG A 32 -8.587 -6.868 -2.299 1.00 0.00 C ATOM 457 CD ARG A 32 -10.030 -7.071 -2.765 1.00 0.00 C ATOM 458 NE ARG A 32 -10.861 -6.046 -2.120 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.385 -6.100 -0.887 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.219 -7.165 -0.092 1.00 0.00 N ATOM 461 NH2 ARG A 32 -12.074 -5.054 -0.411 1.00 0.00 N ATOM 0 H ARG A 32 -6.879 -5.268 0.459 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.375 -5.902 -1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.000 -4.754 -2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.828 -5.283 -3.545 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.925 -7.537 -2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.500 -7.128 -1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.096 -6.988 -3.850 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.380 -8.069 -2.499 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.060 -5.208 -2.666 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.681 -7.967 -0.420 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.631 -7.174 0.841 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.198 -4.221 -0.986 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.474 -5.091 0.526 1.00 0.00 H new ATOM 475 N THR A 33 -5.228 -3.447 -1.305 1.00 0.00 N ATOM 476 CA THR A 33 -4.302 -2.354 -1.632 1.00 0.00 C ATOM 477 C THR A 33 -2.874 -2.632 -1.154 1.00 0.00 C ATOM 478 O THR A 33 -2.636 -3.535 -0.354 1.00 0.00 O ATOM 479 CB THR A 33 -4.807 -1.043 -1.027 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.971 -1.237 0.381 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.114 -0.557 -1.657 1.00 0.00 C ATOM 0 H THR A 33 -5.078 -3.847 -0.379 1.00 0.00 H new ATOM 0 HA THR A 33 -4.270 -2.274 -2.719 1.00 0.00 H new ATOM 0 HB THR A 33 -4.071 -0.265 -1.231 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.788 -0.396 0.851 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.420 0.377 -1.185 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.964 -0.392 -2.724 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.890 -1.309 -1.511 1.00 0.00 H new ATOM 489 N CYS A 34 -1.975 -2.129 -1.995 1.00 0.00 N ATOM 490 CA CYS A 34 -0.515 -2.214 -1.845 1.00 0.00 C ATOM 491 C CYS A 34 0.077 -1.558 -0.596 1.00 0.00 C ATOM 492 O CYS A 34 0.169 -0.336 -0.494 1.00 0.00 O ATOM 493 CB CYS A 34 0.166 -1.661 -3.098 1.00 0.00 C ATOM 494 SG CYS A 34 -0.350 -2.516 -4.633 1.00 0.00 S ATOM 0 H CYS A 34 -2.251 -1.627 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.313 -3.277 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.060 -0.598 -3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.247 -1.749 -2.986 1.00 0.00 H new ATOM 500 N GLY A 35 0.074 -2.376 0.453 1.00 0.00 N ATOM 501 CA GLY A 35 0.582 -2.082 1.800 1.00 0.00 C ATOM 502 C GLY A 35 2.031 -2.551 1.957 1.00 0.00 C ATOM 503 O GLY A 35 2.514 -3.275 1.088 1.00 0.00 O ATOM 0 H GLY A 35 -0.305 -3.321 0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.521 -1.010 1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.045 -2.573 2.544 1.00 0.00 H new ATOM 507 N PRO A 36 2.649 -2.368 3.121 1.00 0.00 N ATOM 508 CA PRO A 36 4.038 -2.803 3.329 1.00 0.00 C ATOM 509 C PRO A 36 4.114 -4.327 3.214 1.00 0.00 C ATOM 510 O PRO A 36 3.149 -5.038 3.485 1.00 0.00 O ATOM 511 CB PRO A 36 4.415 -2.269 4.712 1.00 0.00 C ATOM 512 CG PRO A 36 3.085 -2.273 5.467 1.00 0.00 C ATOM 513 CD PRO A 36 2.037 -1.965 4.395 1.00 0.00 C ATOM 0 HA PRO A 36 4.739 -2.424 2.586 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.156 -2.903 5.199 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.841 -1.267 4.654 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.899 -3.238 5.939 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.075 -1.524 6.259 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.114 -2.515 4.579 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.781 -0.906 4.390 1.00 0.00 H new ATOM 521 N TYR A 37 5.304 -4.800 2.851 1.00 0.00 N ATOM 522 CA TYR A 37 5.554 -6.237 2.670 1.00 0.00 C ATOM 523 C TYR A 37 5.610 -7.193 3.864 1.00 0.00 C ATOM 524 O TYR A 37 6.638 -7.574 4.420 1.00 0.00 O ATOM 525 CB TYR A 37 6.794 -6.405 1.791 1.00 0.00 C ATOM 526 CG TYR A 37 6.829 -7.629 0.873 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.699 -8.390 0.595 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.897 -7.667 -0.016 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.595 -9.093 -0.599 1.00 0.00 C ATOM 530 CE2 TYR A 37 7.798 -8.357 -1.218 1.00 0.00 C ATOM 531 CZ TYR A 37 6.628 -9.041 -1.527 1.00 0.00 C ATOM 532 OH TYR A 37 6.294 -9.201 -2.836 1.00 0.00 O ATOM 0 H TYR A 37 6.117 -4.210 2.675 1.00 0.00 H new ATOM 0 HA TYR A 37 4.621 -6.572 2.217 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.895 -5.513 1.172 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.668 -6.443 2.441 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.894 -8.435 1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.815 -7.154 0.231 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.712 -9.679 -0.806 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.627 -8.362 -1.910 1.00 0.00 H new ATOM 0 HH TYR A 37 5.764 -10.019 -2.941 1.00 0.00 H new