USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 Single : A 1 THR N :NH3+ -138:sc= 0.36 (180deg=0.00236) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.193 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -1.05 K(o=-1,f=-4.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0158 USER MOD Single : A 15 MET CE :methyl 172:sc= 0 (180deg=-0.131) USER MOD Single : A 21 SER OG : rot 180:sc= -0.449 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.0089 X(o=0.0089,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.766 K(o=-0.77,f=-0.19) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.420 1.434 -2.608 1.00 0.00 N ATOM 2 CA THR A 1 -8.477 2.570 -2.819 1.00 0.00 C ATOM 3 C THR A 1 -7.445 2.656 -1.693 1.00 0.00 C ATOM 4 O THR A 1 -7.614 2.038 -0.639 1.00 0.00 O ATOM 5 CB THR A 1 -9.280 3.877 -2.900 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.480 3.786 -2.150 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.653 4.263 -4.317 1.00 0.00 C ATOM 0 H1 THR A 1 -9.586 0.948 -3.512 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.010 0.765 -1.925 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.322 1.796 -2.239 1.00 0.00 H new ATOM 0 HA THR A 1 -7.935 2.406 -3.750 1.00 0.00 H new ATOM 0 HB THR A 1 -8.620 4.642 -2.491 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.972 4.631 -2.216 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.219 5.195 -4.303 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.747 4.397 -4.908 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.262 3.475 -4.760 1.00 0.00 H new ATOM 17 N PRO A 2 -6.355 3.424 -1.903 1.00 0.00 N ATOM 18 CA PRO A 2 -5.286 3.589 -0.903 1.00 0.00 C ATOM 19 C PRO A 2 -5.687 4.478 0.273 1.00 0.00 C ATOM 20 O PRO A 2 -4.988 5.435 0.614 1.00 0.00 O ATOM 21 CB PRO A 2 -4.160 4.237 -1.711 1.00 0.00 C ATOM 22 CG PRO A 2 -4.858 4.999 -2.780 1.00 0.00 C ATOM 23 CD PRO A 2 -6.071 4.187 -3.139 1.00 0.00 C ATOM 0 HA PRO A 2 -5.018 2.640 -0.439 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.552 4.893 -1.088 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.491 3.486 -2.131 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.142 5.992 -2.430 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.211 5.139 -3.646 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.911 4.823 -3.420 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.876 3.525 -3.983 1.00 0.00 H new ATOM 31 N TYR A 3 -6.803 4.136 0.907 1.00 0.00 N ATOM 32 CA TYR A 3 -7.288 4.873 2.066 1.00 0.00 C ATOM 33 C TYR A 3 -6.912 4.123 3.340 1.00 0.00 C ATOM 34 O TYR A 3 -6.188 4.651 4.185 1.00 0.00 O ATOM 35 CB TYR A 3 -8.805 5.070 1.986 1.00 0.00 C ATOM 36 CG TYR A 3 -9.239 6.522 1.952 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.709 7.451 2.841 1.00 0.00 C ATOM 38 CD2 TYR A 3 -10.186 6.959 1.035 1.00 0.00 C ATOM 39 CE1 TYR A 3 -9.109 8.774 2.813 1.00 0.00 C ATOM 40 CE2 TYR A 3 -10.591 8.279 1.001 1.00 0.00 C ATOM 41 CZ TYR A 3 -10.051 9.182 1.892 1.00 0.00 C ATOM 42 OH TYR A 3 -10.453 10.499 1.863 1.00 0.00 O ATOM 0 H TYR A 3 -7.391 3.348 0.635 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.822 5.858 2.080 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.179 4.569 1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.270 4.583 2.843 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.973 7.134 3.565 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.613 6.255 0.337 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.686 9.484 3.508 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.327 8.602 0.280 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.120 10.622 1.156 1.00 0.00 H new ATOM 52 N PRO A 4 -7.389 2.864 3.493 1.00 0.00 N ATOM 53 CA PRO A 4 -7.096 2.037 4.653 1.00 0.00 C ATOM 54 C PRO A 4 -5.923 1.073 4.426 1.00 0.00 C ATOM 55 O PRO A 4 -5.705 0.164 5.230 1.00 0.00 O ATOM 56 CB PRO A 4 -8.402 1.261 4.808 1.00 0.00 C ATOM 57 CG PRO A 4 -8.889 1.054 3.406 1.00 0.00 C ATOM 58 CD PRO A 4 -8.259 2.135 2.551 1.00 0.00 C ATOM 0 HA PRO A 4 -6.795 2.622 5.522 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.240 0.310 5.316 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.127 1.819 5.401 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.610 0.065 3.043 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.977 1.114 3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.688 1.710 1.725 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.013 2.790 2.114 1.00 0.00 H new ATOM 66 N VAL A 5 -5.165 1.265 3.333 1.00 0.00 N ATOM 67 CA VAL A 5 -4.030 0.395 3.039 1.00 0.00 C ATOM 68 C VAL A 5 -2.717 1.106 3.350 1.00 0.00 C ATOM 69 O VAL A 5 -2.162 1.817 2.511 1.00 0.00 O ATOM 70 CB VAL A 5 -4.024 -0.097 1.570 1.00 0.00 C ATOM 71 CG1 VAL A 5 -4.150 -1.613 1.516 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.132 0.560 0.753 1.00 0.00 C ATOM 0 H VAL A 5 -5.320 2.007 2.651 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.133 -0.482 3.678 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.071 0.193 1.128 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.144 -1.942 0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.312 -2.067 2.045 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.084 -1.917 1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.096 0.190 -0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.100 0.319 1.192 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.993 1.641 0.754 1.00 0.00 H new ATOM 82 N ASN A 6 -2.237 0.908 4.574 1.00 0.00 N ATOM 83 CA ASN A 6 -0.991 1.523 5.034 1.00 0.00 C ATOM 84 C ASN A 6 0.199 0.609 4.745 1.00 0.00 C ATOM 85 O ASN A 6 0.021 -0.579 4.465 1.00 0.00 O ATOM 86 CB ASN A 6 -1.054 1.830 6.540 1.00 0.00 C ATOM 87 CG ASN A 6 -2.414 2.339 7.007 1.00 0.00 C ATOM 88 OD1 ASN A 6 -3.273 2.703 6.202 1.00 0.00 O ATOM 89 ND2 ASN A 6 -2.614 2.367 8.322 1.00 0.00 N ATOM 0 H ASN A 6 -2.695 0.322 5.272 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.861 2.459 4.490 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.804 0.927 7.096 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.295 2.574 6.782 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.503 2.698 8.696 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.878 2.057 8.957 1.00 0.00 H new ATOM 96 N CYS A 7 1.412 1.162 4.823 1.00 0.00 N ATOM 97 CA CYS A 7 2.628 0.374 4.577 1.00 0.00 C ATOM 98 C CYS A 7 3.901 1.203 4.738 1.00 0.00 C ATOM 99 O CYS A 7 3.854 2.421 4.930 1.00 0.00 O ATOM 100 CB CYS A 7 2.617 -0.232 3.162 1.00 0.00 C ATOM 101 SG CYS A 7 2.295 0.971 1.829 1.00 0.00 S ATOM 0 H CYS A 7 1.581 2.142 5.052 1.00 0.00 H new ATOM 0 HA CYS A 7 2.629 -0.419 5.325 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.579 -0.711 2.978 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.858 -1.013 3.121 1.00 0.00 H new ATOM 106 N LYS A 8 5.036 0.515 4.623 1.00 0.00 N ATOM 107 CA LYS A 8 6.356 1.136 4.709 1.00 0.00 C ATOM 108 C LYS A 8 7.134 0.852 3.419 1.00 0.00 C ATOM 109 O LYS A 8 7.719 1.757 2.822 1.00 0.00 O ATOM 110 CB LYS A 8 7.130 0.610 5.926 1.00 0.00 C ATOM 111 CG LYS A 8 6.305 0.531 7.204 1.00 0.00 C ATOM 112 CD LYS A 8 6.277 1.864 7.941 1.00 0.00 C ATOM 113 CE LYS A 8 5.876 1.687 9.400 1.00 0.00 C ATOM 114 NZ LYS A 8 6.669 2.559 10.311 1.00 0.00 N ATOM 0 H LYS A 8 5.065 -0.493 4.467 1.00 0.00 H new ATOM 0 HA LYS A 8 6.234 2.212 4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.517 -0.382 5.695 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.991 1.255 6.102 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.286 0.228 6.961 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.719 -0.237 7.857 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.260 2.332 7.887 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.576 2.538 7.449 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.816 1.914 9.514 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.011 0.645 9.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.362 2.405 11.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.679 2.326 10.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.520 3.556 10.054 1.00 0.00 H new ATOM 128 N THR A 9 7.109 -0.417 2.986 1.00 0.00 N ATOM 129 CA THR A 9 7.780 -0.845 1.755 1.00 0.00 C ATOM 130 C THR A 9 6.743 -1.269 0.701 1.00 0.00 C ATOM 131 O THR A 9 5.537 -1.177 0.937 1.00 0.00 O ATOM 132 CB THR A 9 8.755 -1.999 2.039 1.00 0.00 C ATOM 133 OG1 THR A 9 8.345 -2.747 3.173 1.00 0.00 O ATOM 134 CG2 THR A 9 10.175 -1.535 2.288 1.00 0.00 C ATOM 0 H THR A 9 6.626 -1.169 3.477 1.00 0.00 H new ATOM 0 HA THR A 9 8.351 -0.002 1.366 1.00 0.00 H new ATOM 0 HB THR A 9 8.738 -2.612 1.138 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.981 -3.476 3.331 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.811 -2.399 2.482 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.543 -1.003 1.411 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.194 -0.869 3.151 1.00 0.00 H new ATOM 142 N ASP A 10 7.218 -1.725 -0.463 1.00 0.00 N ATOM 143 CA ASP A 10 6.330 -2.151 -1.553 1.00 0.00 C ATOM 144 C ASP A 10 5.387 -3.281 -1.120 1.00 0.00 C ATOM 145 O ASP A 10 4.166 -3.111 -1.099 1.00 0.00 O ATOM 146 CB ASP A 10 7.154 -2.605 -2.766 1.00 0.00 C ATOM 147 CG ASP A 10 7.526 -1.459 -3.689 1.00 0.00 C ATOM 148 OD1 ASP A 10 6.665 -1.031 -4.486 1.00 0.00 O ATOM 149 OD2 ASP A 10 8.681 -0.992 -3.617 1.00 0.00 O ATOM 0 H ASP A 10 8.212 -1.809 -0.676 1.00 0.00 H new ATOM 0 HA ASP A 10 5.719 -1.290 -1.824 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.064 -3.095 -2.418 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.587 -3.347 -3.327 1.00 0.00 H new ATOM 154 N ARG A 11 5.963 -4.439 -0.789 1.00 0.00 N ATOM 155 CA ARG A 11 5.179 -5.613 -0.374 1.00 0.00 C ATOM 156 C ARG A 11 4.505 -5.446 0.995 1.00 0.00 C ATOM 157 O ARG A 11 3.845 -6.369 1.474 1.00 0.00 O ATOM 158 CB ARG A 11 6.065 -6.860 -0.348 1.00 0.00 C ATOM 159 CG ARG A 11 7.356 -6.700 0.445 1.00 0.00 C ATOM 160 CD ARG A 11 8.556 -7.203 -0.343 1.00 0.00 C ATOM 161 NE ARG A 11 8.640 -8.666 -0.346 1.00 0.00 N ATOM 162 CZ ARG A 11 9.260 -9.380 -1.291 1.00 0.00 C ATOM 163 NH1 ARG A 11 9.860 -8.774 -2.312 1.00 0.00 N ATOM 164 NH2 ARG A 11 9.281 -10.707 -1.212 1.00 0.00 N ATOM 0 H ARG A 11 6.971 -4.593 -0.799 1.00 0.00 H new ATOM 0 HA ARG A 11 4.385 -5.721 -1.113 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.494 -7.687 0.074 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.314 -7.135 -1.373 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.500 -5.650 0.700 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.279 -7.249 1.384 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.492 -6.842 -1.369 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.469 -6.789 0.084 1.00 0.00 H new ATOM 0 HE ARG A 11 8.197 -9.172 0.421 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.850 -7.756 -2.379 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.331 -9.327 -3.028 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.825 -11.179 -0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.754 -11.253 -1.932 1.00 0.00 H new ATOM 178 N ASP A 12 4.640 -4.274 1.611 1.00 0.00 N ATOM 179 CA ASP A 12 4.011 -4.023 2.906 1.00 0.00 C ATOM 180 C ASP A 12 2.527 -3.773 2.706 1.00 0.00 C ATOM 181 O ASP A 12 1.706 -4.102 3.564 1.00 0.00 O ATOM 182 CB ASP A 12 4.664 -2.832 3.612 1.00 0.00 C ATOM 183 CG ASP A 12 5.703 -3.242 4.644 1.00 0.00 C ATOM 184 OD1 ASP A 12 6.159 -4.406 4.619 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.065 -2.388 5.479 1.00 0.00 O ATOM 0 H ASP A 12 5.174 -3.489 1.239 1.00 0.00 H new ATOM 0 HA ASP A 12 4.148 -4.900 3.539 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.135 -2.190 2.867 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.891 -2.239 4.100 1.00 0.00 H new ATOM 190 N CYS A 13 2.190 -3.220 1.543 1.00 0.00 N ATOM 191 CA CYS A 13 0.809 -2.959 1.194 1.00 0.00 C ATOM 192 C CYS A 13 0.218 -4.154 0.440 1.00 0.00 C ATOM 193 O CYS A 13 -0.767 -4.008 -0.284 1.00 0.00 O ATOM 194 CB CYS A 13 0.711 -1.691 0.344 1.00 0.00 C ATOM 195 SG CYS A 13 -0.629 -0.569 0.844 1.00 0.00 S ATOM 0 H CYS A 13 2.863 -2.945 0.828 1.00 0.00 H new ATOM 0 HA CYS A 13 0.237 -2.810 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.659 -1.155 0.398 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.564 -1.975 -0.698 1.00 0.00 H new ATOM 200 N VAL A 14 0.826 -5.342 0.617 1.00 0.00 N ATOM 201 CA VAL A 14 0.355 -6.560 -0.042 1.00 0.00 C ATOM 202 C VAL A 14 -1.151 -6.757 0.168 1.00 0.00 C ATOM 203 O VAL A 14 -1.835 -7.320 -0.688 1.00 0.00 O ATOM 204 CB VAL A 14 1.127 -7.805 0.453 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.640 -8.245 1.828 1.00 0.00 C ATOM 206 CG2 VAL A 14 1.018 -8.939 -0.559 1.00 0.00 C ATOM 0 H VAL A 14 1.643 -5.477 1.212 1.00 0.00 H new ATOM 0 HA VAL A 14 0.544 -6.441 -1.109 1.00 0.00 H new ATOM 0 HB VAL A 14 2.179 -7.536 0.550 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.201 -9.122 2.149 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.790 -7.436 2.543 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.420 -8.492 1.777 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.567 -9.807 -0.194 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.030 -9.205 -0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.439 -8.618 -1.512 1.00 0.00 H new ATOM 216 N MET A 15 -1.663 -6.262 1.302 1.00 0.00 N ATOM 217 CA MET A 15 -3.093 -6.350 1.612 1.00 0.00 C ATOM 218 C MET A 15 -3.930 -5.745 0.477 1.00 0.00 C ATOM 219 O MET A 15 -5.089 -6.115 0.284 1.00 0.00 O ATOM 220 CB MET A 15 -3.408 -5.638 2.937 1.00 0.00 C ATOM 221 CG MET A 15 -2.675 -4.315 3.124 1.00 0.00 C ATOM 222 SD MET A 15 -3.378 -3.310 4.446 1.00 0.00 S ATOM 223 CE MET A 15 -3.117 -4.377 5.861 1.00 0.00 C ATOM 0 H MET A 15 -1.107 -5.797 2.019 1.00 0.00 H new ATOM 0 HA MET A 15 -3.352 -7.404 1.714 1.00 0.00 H new ATOM 0 HB2 MET A 15 -4.481 -5.457 2.993 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.153 -6.302 3.763 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.626 -4.514 3.343 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.705 -3.753 2.191 1.00 0.00 H new ATOM 0 HE1 MET A 15 -3.369 -3.838 6.774 1.00 0.00 H new ATOM 0 HE2 MET A 15 -3.751 -5.259 5.773 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.072 -4.684 5.897 1.00 0.00 H new ATOM 233 N CYS A 16 -3.324 -4.820 -0.277 1.00 0.00 N ATOM 234 CA CYS A 16 -3.991 -4.167 -1.400 1.00 0.00 C ATOM 235 C CYS A 16 -3.890 -5.028 -2.663 1.00 0.00 C ATOM 236 O CYS A 16 -4.873 -5.193 -3.385 1.00 0.00 O ATOM 237 CB CYS A 16 -3.367 -2.788 -1.657 1.00 0.00 C ATOM 238 SG CYS A 16 -4.459 -1.622 -2.536 1.00 0.00 S ATOM 0 H CYS A 16 -2.365 -4.508 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.044 -4.041 -1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.080 -2.349 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.453 -2.918 -2.236 1.00 0.00 H new ATOM 243 N GLY A 17 -2.701 -5.580 -2.921 1.00 0.00 N ATOM 244 CA GLY A 17 -2.512 -6.418 -4.098 1.00 0.00 C ATOM 245 C GLY A 17 -1.169 -7.132 -4.121 1.00 0.00 C ATOM 246 O GLY A 17 -0.435 -7.132 -3.129 1.00 0.00 O ATOM 0 H GLY A 17 -1.871 -5.462 -2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.310 -7.159 -4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.603 -5.802 -4.992 1.00 0.00 H new ATOM 250 N LEU A 18 -0.850 -7.739 -5.264 1.00 0.00 N ATOM 251 CA LEU A 18 0.405 -8.461 -5.445 1.00 0.00 C ATOM 252 C LEU A 18 1.485 -7.538 -6.002 1.00 0.00 C ATOM 253 O LEU A 18 1.734 -7.503 -7.209 1.00 0.00 O ATOM 254 CB LEU A 18 0.208 -9.667 -6.370 1.00 0.00 C ATOM 255 CG LEU A 18 -0.698 -10.781 -5.826 1.00 0.00 C ATOM 256 CD1 LEU A 18 -0.213 -11.254 -4.463 1.00 0.00 C ATOM 257 CD2 LEU A 18 -2.145 -10.313 -5.749 1.00 0.00 C ATOM 0 H LEU A 18 -1.453 -7.743 -6.087 1.00 0.00 H new ATOM 0 HA LEU A 18 0.730 -8.822 -4.469 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.208 -9.314 -7.314 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.186 -10.095 -6.592 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.650 -11.623 -6.516 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.870 -12.043 -4.097 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.803 -11.639 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.224 -10.419 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.768 -11.119 -5.361 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.214 -9.450 -5.086 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.491 -10.034 -6.744 1.00 0.00 H new ATOM 269 N GLY A 19 2.107 -6.783 -5.108 1.00 0.00 N ATOM 270 CA GLY A 19 3.150 -5.846 -5.504 1.00 0.00 C ATOM 271 C GLY A 19 2.624 -4.428 -5.578 1.00 0.00 C ATOM 272 O GLY A 19 2.250 -3.953 -6.651 1.00 0.00 O ATOM 0 H GLY A 19 1.909 -6.800 -4.107 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.973 -5.893 -4.791 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.552 -6.137 -6.474 1.00 0.00 H new ATOM 276 N ILE A 20 2.556 -3.766 -4.424 1.00 0.00 N ATOM 277 CA ILE A 20 2.028 -2.409 -4.340 1.00 0.00 C ATOM 278 C ILE A 20 3.110 -1.388 -4.021 1.00 0.00 C ATOM 279 O ILE A 20 4.074 -1.687 -3.324 1.00 0.00 O ATOM 280 CB ILE A 20 0.945 -2.315 -3.244 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.276 -3.672 -3.025 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.086 -1.253 -3.591 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.214 -4.317 -4.303 1.00 0.00 C ATOM 0 H ILE A 20 2.862 -4.152 -3.531 1.00 0.00 H new ATOM 0 HA ILE A 20 1.606 -2.184 -5.319 1.00 0.00 H new ATOM 0 HB ILE A 20 1.430 -2.022 -2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.984 -4.342 -2.537 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.566 -3.547 -2.344 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.839 -1.206 -2.804 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.406 -0.284 -3.682 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.565 -1.507 -4.537 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.677 -5.276 -4.072 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.946 -3.666 -4.782 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.628 -4.474 -4.977 1.00 0.00 H new ATOM 295 N SER A 21 2.914 -0.164 -4.503 1.00 0.00 N ATOM 296 CA SER A 21 3.845 0.920 -4.231 1.00 0.00 C ATOM 297 C SER A 21 3.390 1.648 -2.971 1.00 0.00 C ATOM 298 O SER A 21 2.192 1.859 -2.771 1.00 0.00 O ATOM 299 CB SER A 21 3.924 1.890 -5.417 1.00 0.00 C ATOM 300 OG SER A 21 2.662 2.048 -6.044 1.00 0.00 O ATOM 0 H SER A 21 2.118 0.099 -5.084 1.00 0.00 H new ATOM 0 HA SER A 21 4.844 0.510 -4.081 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.284 2.859 -5.072 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.648 1.521 -6.143 1.00 0.00 H new ATOM 0 HG SER A 21 2.745 2.673 -6.794 1.00 0.00 H new ATOM 306 N CYS A 22 4.333 2.006 -2.107 1.00 0.00 N ATOM 307 CA CYS A 22 3.990 2.681 -0.860 1.00 0.00 C ATOM 308 C CYS A 22 4.299 4.176 -0.916 1.00 0.00 C ATOM 309 O CYS A 22 5.411 4.584 -1.257 1.00 0.00 O ATOM 310 CB CYS A 22 4.720 2.033 0.320 1.00 0.00 C ATOM 311 SG CYS A 22 3.876 2.245 1.923 1.00 0.00 S ATOM 0 H CYS A 22 5.330 1.843 -2.244 1.00 0.00 H new ATOM 0 HA CYS A 22 2.915 2.572 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.837 0.968 0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.722 2.456 0.390 1.00 0.00 H new ATOM 316 N LYS A 23 3.304 4.982 -0.544 1.00 0.00 N ATOM 317 CA LYS A 23 3.438 6.433 -0.503 1.00 0.00 C ATOM 318 C LYS A 23 3.803 6.859 0.917 1.00 0.00 C ATOM 319 O LYS A 23 4.332 6.050 1.672 1.00 0.00 O ATOM 320 CB LYS A 23 2.134 7.106 -0.965 1.00 0.00 C ATOM 321 CG LYS A 23 1.002 7.031 0.050 1.00 0.00 C ATOM 322 CD LYS A 23 -0.358 7.097 -0.626 1.00 0.00 C ATOM 323 CE LYS A 23 -0.974 8.485 -0.523 1.00 0.00 C ATOM 324 NZ LYS A 23 -0.796 9.271 -1.777 1.00 0.00 N ATOM 0 H LYS A 23 2.383 4.644 -0.263 1.00 0.00 H new ATOM 0 HA LYS A 23 4.230 6.748 -1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.338 8.153 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.806 6.639 -1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.082 6.104 0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.096 7.851 0.762 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.256 6.822 -1.676 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.027 6.368 -0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.037 8.394 -0.300 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.519 9.022 0.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.230 10.209 -1.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.219 9.381 -1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.252 8.772 -2.567 1.00 0.00 H new ATOM 338 N ASN A 24 3.518 8.118 1.262 1.00 0.00 N ATOM 339 CA ASN A 24 3.809 8.674 2.587 1.00 0.00 C ATOM 340 C ASN A 24 3.164 7.851 3.711 1.00 0.00 C ATOM 341 O ASN A 24 2.270 8.323 4.420 1.00 0.00 O ATOM 342 CB ASN A 24 3.336 10.132 2.657 1.00 0.00 C ATOM 343 CG ASN A 24 4.097 10.944 3.689 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.152 11.508 3.394 1.00 0.00 O ATOM 345 ND2 ASN A 24 3.568 11.010 4.906 1.00 0.00 N ATOM 0 H ASN A 24 3.077 8.783 0.627 1.00 0.00 H new ATOM 0 HA ASN A 24 4.888 8.633 2.734 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.453 10.595 1.677 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.273 10.154 2.895 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.038 11.543 5.638 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.692 10.528 5.108 1.00 0.00 H new ATOM 352 N GLY A 25 3.631 6.618 3.853 1.00 0.00 N ATOM 353 CA GLY A 25 3.122 5.712 4.867 1.00 0.00 C ATOM 354 C GLY A 25 1.826 5.027 4.461 1.00 0.00 C ATOM 355 O GLY A 25 1.136 4.460 5.313 1.00 0.00 O ATOM 0 H GLY A 25 4.369 6.222 3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.876 4.954 5.079 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.959 6.266 5.791 1.00 0.00 H new ATOM 359 N TYR A 26 1.483 5.072 3.168 1.00 0.00 N ATOM 360 CA TYR A 26 0.243 4.444 2.697 1.00 0.00 C ATOM 361 C TYR A 26 0.399 3.811 1.315 1.00 0.00 C ATOM 362 O TYR A 26 1.494 3.766 0.763 1.00 0.00 O ATOM 363 CB TYR A 26 -0.898 5.469 2.680 1.00 0.00 C ATOM 364 CG TYR A 26 -1.266 5.975 4.055 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.817 5.120 5.000 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.053 7.300 4.412 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.146 5.570 6.261 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.382 7.759 5.672 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.928 6.890 6.594 1.00 0.00 C ATOM 370 OH TYR A 26 -2.257 7.342 7.851 1.00 0.00 O ATOM 0 H TYR A 26 2.035 5.528 2.441 1.00 0.00 H new ATOM 0 HA TYR A 26 0.004 3.642 3.396 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.609 6.314 2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.776 5.017 2.219 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.991 4.085 4.743 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.623 7.982 3.693 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.573 4.891 6.985 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.213 8.793 5.934 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.039 8.295 7.923 1.00 0.00 H new ATOM 380 N CYS A 27 -0.711 3.312 0.770 1.00 0.00 N ATOM 381 CA CYS A 27 -0.716 2.667 -0.539 1.00 0.00 C ATOM 382 C CYS A 27 -0.772 3.688 -1.670 1.00 0.00 C ATOM 383 O CYS A 27 -1.495 4.678 -1.591 1.00 0.00 O ATOM 384 CB CYS A 27 -1.912 1.718 -0.654 1.00 0.00 C ATOM 385 SG CYS A 27 -1.462 -0.023 -0.921 1.00 0.00 S ATOM 0 H CYS A 27 -1.625 3.344 1.222 1.00 0.00 H new ATOM 0 HA CYS A 27 0.214 2.106 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.508 1.792 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.545 2.048 -1.478 1.00 0.00 H new ATOM 390 N GLN A 28 -0.018 3.428 -2.732 1.00 0.00 N ATOM 391 CA GLN A 28 0.000 4.307 -3.897 1.00 0.00 C ATOM 392 C GLN A 28 -1.059 3.871 -4.913 1.00 0.00 C ATOM 393 O GLN A 28 -1.679 4.704 -5.577 1.00 0.00 O ATOM 394 CB GLN A 28 1.384 4.305 -4.550 1.00 0.00 C ATOM 395 CG GLN A 28 2.235 5.510 -4.186 1.00 0.00 C ATOM 396 CD GLN A 28 3.421 5.690 -5.117 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.283 6.228 -6.216 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.593 5.238 -4.685 1.00 0.00 N ATOM 0 H GLN A 28 0.591 2.613 -2.811 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.228 5.319 -3.564 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.912 3.397 -4.258 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.265 4.270 -5.633 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.617 6.408 -4.213 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.594 5.401 -3.163 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.663 4.798 -3.767 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.423 5.331 -5.271 1.00 0.00 H new ATOM 407 N GLY A 29 -1.250 2.552 -5.027 1.00 0.00 N ATOM 408 CA GLY A 29 -2.217 1.997 -5.957 1.00 0.00 C ATOM 409 C GLY A 29 -1.863 0.568 -6.335 1.00 0.00 C ATOM 410 O GLY A 29 -0.895 0.337 -7.062 1.00 0.00 O ATOM 0 H GLY A 29 -0.743 1.855 -4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.211 2.021 -5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.257 2.614 -6.855 1.00 0.00 H new ATOM 414 N CYS A 30 -2.633 -0.392 -5.824 1.00 0.00 N ATOM 415 CA CYS A 30 -2.382 -1.807 -6.094 1.00 0.00 C ATOM 416 C CYS A 30 -3.054 -2.259 -7.402 1.00 0.00 C ATOM 417 O CYS A 30 -2.896 -1.606 -8.436 1.00 0.00 O ATOM 418 CB CYS A 30 -2.847 -2.649 -4.898 1.00 0.00 C ATOM 419 SG CYS A 30 -4.584 -2.377 -4.417 1.00 0.00 S ATOM 0 H CYS A 30 -3.436 -0.215 -5.221 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.310 -1.954 -6.228 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.709 -3.704 -5.136 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.207 -2.429 -4.043 1.00 0.00 H new ATOM 424 N THR A 31 -3.792 -3.375 -7.361 1.00 0.00 N ATOM 425 CA THR A 31 -4.469 -3.900 -8.548 1.00 0.00 C ATOM 426 C THR A 31 -5.935 -3.466 -8.580 1.00 0.00 C ATOM 427 O THR A 31 -6.573 -3.434 -7.502 1.00 0.00 O ATOM 428 CB THR A 31 -4.362 -5.438 -8.599 1.00 0.00 C ATOM 429 OG1 THR A 31 -5.302 -6.055 -7.730 1.00 0.00 O ATOM 430 CG2 THR A 31 -2.987 -5.967 -8.229 1.00 0.00 C ATOM 431 OXT THR A 31 -6.435 -3.159 -9.682 1.00 0.00 O ATOM 0 H THR A 31 -3.934 -3.930 -6.517 1.00 0.00 H new ATOM 0 HA THR A 31 -3.973 -3.488 -9.427 1.00 0.00 H new ATOM 0 HB THR A 31 -4.566 -5.689 -9.640 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.210 -7.029 -7.787 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.988 -7.055 -8.287 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.245 -5.567 -8.920 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.740 -5.658 -7.213 1.00 0.00 H new TER 439 THR A 31