USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 GLU N :NH3+ 159:sc= 0.0504 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.00102) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.144 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0278 USER MOD Single : A 18 HIS : no HD1:sc= -0.225 X(o=-0.22,f=-0.22) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.653 5.455 5.259 1.00 0.00 N ATOM 2 CA GLU A 1 11.512 5.018 3.836 1.00 0.00 C ATOM 3 C GLU A 1 10.330 4.050 3.699 1.00 0.00 C ATOM 4 O GLU A 1 10.499 2.845 3.678 1.00 0.00 O ATOM 5 CB GLU A 1 12.831 4.313 3.493 1.00 0.00 C ATOM 6 CG GLU A 1 13.914 5.355 3.197 1.00 0.00 C ATOM 7 CD GLU A 1 14.996 5.286 4.277 1.00 0.00 C ATOM 8 OE1 GLU A 1 14.853 5.969 5.278 1.00 0.00 O ATOM 9 OE2 GLU A 1 15.950 4.548 4.085 1.00 0.00 O ATOM 0 H1 GLU A 1 12.620 5.803 5.421 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.973 6.217 5.457 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.464 4.650 5.890 1.00 0.00 H new ATOM 0 HA GLU A 1 11.320 5.856 3.166 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.141 3.678 4.323 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.693 3.663 2.629 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.352 5.171 2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.476 6.353 3.169 1.00 0.00 H new ATOM 18 N CYS A 2 9.135 4.575 3.612 1.00 0.00 N ATOM 19 CA CYS A 2 7.931 3.695 3.480 1.00 0.00 C ATOM 20 C CYS A 2 7.597 3.442 2.001 1.00 0.00 C ATOM 21 O CYS A 2 8.090 4.119 1.117 1.00 0.00 O ATOM 22 CB CYS A 2 6.799 4.453 4.183 1.00 0.00 C ATOM 23 SG CYS A 2 6.611 6.104 3.458 1.00 0.00 S ATOM 0 H CYS A 2 8.939 5.576 3.627 1.00 0.00 H new ATOM 0 HA CYS A 2 8.093 2.713 3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.866 3.898 4.089 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.014 4.537 5.248 1.00 0.00 H new ATOM 28 N ARG A 3 6.761 2.466 1.733 1.00 0.00 N ATOM 29 CA ARG A 3 6.389 2.151 0.315 1.00 0.00 C ATOM 30 C ARG A 3 5.136 2.929 -0.103 1.00 0.00 C ATOM 31 O ARG A 3 4.233 3.140 0.683 1.00 0.00 O ATOM 32 CB ARG A 3 6.112 0.646 0.301 1.00 0.00 C ATOM 33 CG ARG A 3 7.360 -0.099 -0.181 1.00 0.00 C ATOM 34 CD ARG A 3 7.270 -1.573 0.230 1.00 0.00 C ATOM 35 NE ARG A 3 8.553 -1.860 0.932 1.00 0.00 N ATOM 36 CZ ARG A 3 9.206 -2.964 0.676 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.917 -3.065 -0.416 1.00 0.00 N ATOM 38 NH2 ARG A 3 9.144 -3.968 1.512 1.00 0.00 N ATOM 0 H ARG A 3 6.320 1.873 2.436 1.00 0.00 H new ATOM 0 HA ARG A 3 7.178 2.431 -0.383 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.836 0.307 1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.269 0.427 -0.354 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.448 -0.018 -1.264 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.254 0.354 0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.415 -1.748 0.883 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.144 -2.218 -0.640 1.00 0.00 H new ATOM 0 HE ARG A 3 8.922 -1.195 1.612 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.963 -2.283 -1.069 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.426 -3.926 -0.615 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.587 -3.890 2.363 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.653 -4.829 1.313 1.00 0.00 H new ATOM 52 N LYS A 4 5.076 3.352 -1.344 1.00 0.00 N ATOM 53 CA LYS A 4 3.885 4.117 -1.828 1.00 0.00 C ATOM 54 C LYS A 4 3.042 3.257 -2.781 1.00 0.00 C ATOM 55 O LYS A 4 3.227 2.058 -2.874 1.00 0.00 O ATOM 56 CB LYS A 4 4.466 5.332 -2.562 1.00 0.00 C ATOM 57 CG LYS A 4 3.919 6.618 -1.937 1.00 0.00 C ATOM 58 CD LYS A 4 3.313 7.504 -3.028 1.00 0.00 C ATOM 59 CE LYS A 4 3.168 8.937 -2.503 1.00 0.00 C ATOM 60 NZ LYS A 4 4.485 9.587 -2.770 1.00 0.00 N ATOM 0 H LYS A 4 5.803 3.199 -2.043 1.00 0.00 H new ATOM 0 HA LYS A 4 3.226 4.411 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.554 5.320 -2.501 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.205 5.290 -3.620 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.164 6.378 -1.189 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.718 7.152 -1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.948 7.493 -3.914 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.340 7.115 -3.328 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.359 9.463 -3.011 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.934 8.945 -1.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.583 10.432 -2.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.252 8.919 -2.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.539 9.864 -3.771 1.00 0.00 H new ATOM 74 N MET A 5 2.115 3.870 -3.480 1.00 0.00 N ATOM 75 CA MET A 5 1.241 3.108 -4.433 1.00 0.00 C ATOM 76 C MET A 5 2.085 2.246 -5.380 1.00 0.00 C ATOM 77 O MET A 5 3.124 2.667 -5.857 1.00 0.00 O ATOM 78 CB MET A 5 0.485 4.178 -5.227 1.00 0.00 C ATOM 79 CG MET A 5 -0.899 4.396 -4.611 1.00 0.00 C ATOM 80 SD MET A 5 -1.483 6.060 -5.022 1.00 0.00 S ATOM 81 CE MET A 5 -2.041 5.696 -6.705 1.00 0.00 C ATOM 0 H MET A 5 1.925 4.871 -3.432 1.00 0.00 H new ATOM 0 HA MET A 5 0.569 2.431 -3.906 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.047 5.112 -5.223 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.386 3.870 -6.268 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.599 3.650 -4.987 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.852 4.272 -3.529 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.447 6.601 -7.157 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.199 5.340 -7.299 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.814 4.928 -6.674 1.00 0.00 H new ATOM 91 N PHE A 6 1.636 1.042 -5.653 1.00 0.00 N ATOM 92 CA PHE A 6 2.386 0.120 -6.570 1.00 0.00 C ATOM 93 C PHE A 6 3.853 -0.008 -6.132 1.00 0.00 C ATOM 94 O PHE A 6 4.762 0.096 -6.936 1.00 0.00 O ATOM 95 CB PHE A 6 2.290 0.756 -7.967 1.00 0.00 C ATOM 96 CG PHE A 6 0.839 0.965 -8.343 1.00 0.00 C ATOM 97 CD1 PHE A 6 0.005 -0.137 -8.569 1.00 0.00 C ATOM 98 CD2 PHE A 6 0.332 2.263 -8.468 1.00 0.00 C ATOM 99 CE1 PHE A 6 -1.336 0.060 -8.919 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.009 2.460 -8.818 1.00 0.00 C ATOM 101 CZ PHE A 6 -1.842 1.359 -9.044 1.00 0.00 C ATOM 0 H PHE A 6 0.772 0.654 -5.275 1.00 0.00 H new ATOM 0 HA PHE A 6 1.967 -0.886 -6.557 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.818 1.710 -7.978 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.776 0.114 -8.702 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.396 -1.139 -8.473 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.975 3.113 -8.294 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.980 -0.790 -9.092 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.401 3.462 -8.914 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.876 1.511 -9.315 1.00 0.00 H new ATOM 111 N GLY A 7 4.090 -0.236 -4.863 1.00 0.00 N ATOM 112 CA GLY A 7 5.495 -0.373 -4.370 1.00 0.00 C ATOM 113 C GLY A 7 5.696 -1.734 -3.685 1.00 0.00 C ATOM 114 O GLY A 7 6.699 -1.957 -3.033 1.00 0.00 O ATOM 0 H GLY A 7 3.370 -0.333 -4.147 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.190 -0.273 -5.203 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.720 0.430 -3.669 1.00 0.00 H new ATOM 118 N GLY A 8 4.758 -2.648 -3.822 1.00 0.00 N ATOM 119 CA GLY A 8 4.908 -3.985 -3.173 1.00 0.00 C ATOM 120 C GLY A 8 4.632 -3.865 -1.671 1.00 0.00 C ATOM 121 O GLY A 8 4.910 -2.852 -1.059 1.00 0.00 O ATOM 0 H GLY A 8 3.898 -2.521 -4.356 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.217 -4.698 -3.623 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.915 -4.369 -3.338 1.00 0.00 H new ATOM 125 N CYS A 9 4.085 -4.894 -1.071 1.00 0.00 N ATOM 126 CA CYS A 9 3.794 -4.833 0.392 1.00 0.00 C ATOM 127 C CYS A 9 3.767 -6.241 1.003 1.00 0.00 C ATOM 128 O CYS A 9 3.801 -7.236 0.304 1.00 0.00 O ATOM 129 CB CYS A 9 2.415 -4.174 0.499 1.00 0.00 C ATOM 130 SG CYS A 9 2.111 -3.722 2.213 1.00 0.00 S ATOM 0 H CYS A 9 3.829 -5.768 -1.530 1.00 0.00 H new ATOM 0 HA CYS A 9 4.558 -4.275 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.370 -3.290 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.643 -4.858 0.148 1.00 0.00 H new ATOM 135 N SER A 10 3.703 -6.321 2.310 1.00 0.00 N ATOM 136 CA SER A 10 3.668 -7.647 3.000 1.00 0.00 C ATOM 137 C SER A 10 2.801 -7.550 4.265 1.00 0.00 C ATOM 138 O SER A 10 1.943 -8.379 4.505 1.00 0.00 O ATOM 139 CB SER A 10 5.127 -7.950 3.363 1.00 0.00 C ATOM 140 OG SER A 10 5.654 -6.886 4.145 1.00 0.00 O ATOM 0 H SER A 10 3.673 -5.515 2.934 1.00 0.00 H new ATOM 0 HA SER A 10 3.240 -8.432 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.188 -8.887 3.917 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.719 -8.077 2.457 1.00 0.00 H new ATOM 0 HG SER A 10 6.586 -7.081 4.378 1.00 0.00 H new ATOM 146 N VAL A 11 3.013 -6.530 5.064 1.00 0.00 N ATOM 147 CA VAL A 11 2.203 -6.348 6.309 1.00 0.00 C ATOM 148 C VAL A 11 1.507 -4.979 6.275 1.00 0.00 C ATOM 149 O VAL A 11 1.916 -4.090 5.550 1.00 0.00 O ATOM 150 CB VAL A 11 3.205 -6.425 7.475 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.895 -7.793 7.477 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.263 -5.324 7.337 1.00 0.00 C ATOM 0 H VAL A 11 3.719 -5.811 4.904 1.00 0.00 H new ATOM 0 HA VAL A 11 1.425 -7.105 6.411 1.00 0.00 H new ATOM 0 HB VAL A 11 2.664 -6.287 8.411 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.603 -7.842 8.304 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.147 -8.578 7.592 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.426 -7.934 6.536 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.966 -5.389 8.168 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.800 -5.451 6.397 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.777 -4.349 7.349 1.00 0.00 H new ATOM 162 N ASP A 12 0.457 -4.803 7.042 1.00 0.00 N ATOM 163 CA ASP A 12 -0.267 -3.493 7.047 1.00 0.00 C ATOM 164 C ASP A 12 0.704 -2.332 7.308 1.00 0.00 C ATOM 165 O ASP A 12 0.594 -1.280 6.710 1.00 0.00 O ATOM 166 CB ASP A 12 -1.297 -3.598 8.175 1.00 0.00 C ATOM 167 CG ASP A 12 -2.401 -2.562 7.953 1.00 0.00 C ATOM 168 OD1 ASP A 12 -3.340 -2.868 7.234 1.00 0.00 O ATOM 169 OD2 ASP A 12 -2.288 -1.478 8.502 1.00 0.00 O ATOM 0 H ASP A 12 0.070 -5.512 7.665 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.739 -3.293 6.085 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.724 -4.601 8.201 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.816 -3.432 9.139 1.00 0.00 H new ATOM 174 N SER A 13 1.656 -2.524 8.188 1.00 0.00 N ATOM 175 CA SER A 13 2.642 -1.437 8.485 1.00 0.00 C ATOM 176 C SER A 13 3.858 -1.554 7.550 1.00 0.00 C ATOM 177 O SER A 13 4.988 -1.642 7.993 1.00 0.00 O ATOM 178 CB SER A 13 3.051 -1.654 9.946 1.00 0.00 C ATOM 179 OG SER A 13 3.546 -2.978 10.110 1.00 0.00 O ATOM 0 H SER A 13 1.793 -3.387 8.714 1.00 0.00 H new ATOM 0 HA SER A 13 2.222 -0.443 8.330 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.815 -0.931 10.232 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.196 -1.490 10.602 1.00 0.00 H new ATOM 0 HG SER A 13 3.809 -3.116 11.044 1.00 0.00 H new ATOM 185 N ASP A 14 3.630 -1.558 6.259 1.00 0.00 N ATOM 186 CA ASP A 14 4.766 -1.673 5.290 1.00 0.00 C ATOM 187 C ASP A 14 4.691 -0.579 4.211 1.00 0.00 C ATOM 188 O ASP A 14 5.455 -0.590 3.264 1.00 0.00 O ATOM 189 CB ASP A 14 4.599 -3.058 4.658 1.00 0.00 C ATOM 190 CG ASP A 14 5.955 -3.574 4.174 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.701 -4.081 4.997 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.225 -3.457 2.989 1.00 0.00 O ATOM 0 H ASP A 14 2.706 -1.487 5.834 1.00 0.00 H new ATOM 0 HA ASP A 14 5.731 -1.550 5.782 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.174 -3.751 5.385 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.901 -3.005 3.823 1.00 0.00 H new ATOM 197 N CYS A 15 3.784 0.362 4.340 1.00 0.00 N ATOM 198 CA CYS A 15 3.672 1.445 3.315 1.00 0.00 C ATOM 199 C CYS A 15 3.590 2.817 3.993 1.00 0.00 C ATOM 200 O CYS A 15 3.604 2.924 5.207 1.00 0.00 O ATOM 201 CB CYS A 15 2.375 1.150 2.556 1.00 0.00 C ATOM 202 SG CYS A 15 2.355 -0.582 2.028 1.00 0.00 S ATOM 0 H CYS A 15 3.118 0.425 5.110 1.00 0.00 H new ATOM 0 HA CYS A 15 4.537 1.468 2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.515 1.356 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.293 1.805 1.689 1.00 0.00 H new ATOM 207 N CYS A 16 3.502 3.867 3.215 1.00 0.00 N ATOM 208 CA CYS A 16 3.412 5.239 3.803 1.00 0.00 C ATOM 209 C CYS A 16 2.000 5.480 4.351 1.00 0.00 C ATOM 210 O CYS A 16 1.169 4.590 4.364 1.00 0.00 O ATOM 211 CB CYS A 16 3.701 6.199 2.643 1.00 0.00 C ATOM 212 SG CYS A 16 5.322 5.830 1.928 1.00 0.00 S ATOM 0 H CYS A 16 3.489 3.833 2.196 1.00 0.00 H new ATOM 0 HA CYS A 16 4.111 5.379 4.627 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.928 6.105 1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.676 7.229 2.997 1.00 0.00 H new ATOM 217 N ALA A 17 1.720 6.678 4.801 1.00 0.00 N ATOM 218 CA ALA A 17 0.364 6.975 5.337 1.00 0.00 C ATOM 219 C ALA A 17 -0.686 6.841 4.226 1.00 0.00 C ATOM 220 O ALA A 17 -0.385 6.986 3.055 1.00 0.00 O ATOM 221 CB ALA A 17 0.435 8.416 5.842 1.00 0.00 C ATOM 0 H ALA A 17 2.374 7.460 4.819 1.00 0.00 H new ATOM 0 HA ALA A 17 0.076 6.285 6.130 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.532 8.706 6.253 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.196 8.492 6.618 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.691 9.079 5.016 1.00 0.00 H new ATOM 227 N HIS A 18 -1.915 6.561 4.593 1.00 0.00 N ATOM 228 CA HIS A 18 -3.018 6.408 3.582 1.00 0.00 C ATOM 229 C HIS A 18 -2.762 5.205 2.654 1.00 0.00 C ATOM 230 O HIS A 18 -3.344 5.111 1.594 1.00 0.00 O ATOM 231 CB HIS A 18 -3.051 7.714 2.769 1.00 0.00 C ATOM 232 CG HIS A 18 -2.956 8.908 3.686 1.00 0.00 C ATOM 233 ND1 HIS A 18 -3.903 9.171 4.665 1.00 0.00 N ATOM 234 CD2 HIS A 18 -2.026 9.913 3.785 1.00 0.00 C ATOM 235 CE1 HIS A 18 -3.522 10.292 5.305 1.00 0.00 C ATOM 236 NE2 HIS A 18 -2.385 10.786 4.807 1.00 0.00 N ATOM 0 H HIS A 18 -2.207 6.430 5.562 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.970 6.224 4.079 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.225 7.728 2.057 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.973 7.765 2.189 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.148 10.011 3.163 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.069 10.738 6.122 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.887 11.623 5.111 1.00 0.00 H new ATOM 244 N LEU A 19 -1.909 4.283 3.043 1.00 0.00 N ATOM 245 CA LEU A 19 -1.640 3.090 2.178 1.00 0.00 C ATOM 246 C LEU A 19 -1.855 1.803 2.979 1.00 0.00 C ATOM 247 O LEU A 19 -1.270 1.613 4.030 1.00 0.00 O ATOM 248 CB LEU A 19 -0.178 3.216 1.742 1.00 0.00 C ATOM 249 CG LEU A 19 -0.102 4.026 0.447 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.209 4.811 0.406 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.171 3.082 -0.755 1.00 0.00 C ATOM 0 H LEU A 19 -1.389 4.307 3.920 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.309 3.050 1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.405 3.703 2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.255 2.227 1.591 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.940 4.722 0.409 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.260 5.387 -0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.254 5.489 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.049 4.118 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.117 3.662 -1.676 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.664 2.382 -0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.110 2.528 -0.729 1.00 0.00 H new ATOM 263 N GLY A 20 -2.691 0.920 2.491 1.00 0.00 N ATOM 264 CA GLY A 20 -2.950 -0.355 3.221 1.00 0.00 C ATOM 265 C GLY A 20 -2.339 -1.521 2.446 1.00 0.00 C ATOM 266 O GLY A 20 -2.361 -1.549 1.229 1.00 0.00 O ATOM 0 H GLY A 20 -3.205 1.029 1.617 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.522 -0.306 4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.023 -0.506 3.340 1.00 0.00 H new ATOM 270 N CYS A 21 -1.796 -2.484 3.144 1.00 0.00 N ATOM 271 CA CYS A 21 -1.181 -3.658 2.456 1.00 0.00 C ATOM 272 C CYS A 21 -2.270 -4.522 1.814 1.00 0.00 C ATOM 273 O CYS A 21 -3.174 -4.994 2.479 1.00 0.00 O ATOM 274 CB CYS A 21 -0.456 -4.430 3.559 1.00 0.00 C ATOM 275 SG CYS A 21 0.986 -5.253 2.874 1.00 0.00 S ATOM 0 H CYS A 21 -1.752 -2.508 4.163 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.501 -3.362 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.154 -3.749 4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.128 -5.163 4.005 1.00 0.00 H new ATOM 280 N LYS A 22 -2.192 -4.728 0.524 1.00 0.00 N ATOM 281 CA LYS A 22 -3.223 -5.558 -0.170 1.00 0.00 C ATOM 282 C LYS A 22 -2.770 -7.021 -0.234 1.00 0.00 C ATOM 283 O LYS A 22 -1.742 -7.321 -0.808 1.00 0.00 O ATOM 284 CB LYS A 22 -3.331 -4.967 -1.578 1.00 0.00 C ATOM 285 CG LYS A 22 -4.069 -3.626 -1.516 1.00 0.00 C ATOM 286 CD LYS A 22 -5.556 -3.840 -1.807 1.00 0.00 C ATOM 287 CE LYS A 22 -6.313 -4.055 -0.492 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.748 -3.786 -0.808 1.00 0.00 N ATOM 0 H LYS A 22 -1.458 -4.357 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.181 -5.544 0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.337 -4.827 -2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.863 -5.657 -2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.943 -3.176 -0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.643 -2.932 -2.241 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.961 -2.976 -2.334 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.688 -4.703 -2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.177 -5.071 -0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.949 -3.382 0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.322 -3.915 0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.851 -2.809 -1.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.071 -4.446 -1.544 1.00 0.00 H new ATOM 302 N PRO A 23 -3.557 -7.891 0.357 1.00 0.00 N ATOM 303 CA PRO A 23 -3.229 -9.341 0.359 1.00 0.00 C ATOM 304 C PRO A 23 -3.516 -9.977 -1.014 1.00 0.00 C ATOM 305 O PRO A 23 -3.039 -11.056 -1.313 1.00 0.00 O ATOM 306 CB PRO A 23 -4.158 -9.916 1.425 1.00 0.00 C ATOM 307 CG PRO A 23 -5.313 -8.966 1.496 1.00 0.00 C ATOM 308 CD PRO A 23 -4.808 -7.608 1.075 1.00 0.00 C ATOM 0 HA PRO A 23 -2.175 -9.534 0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.490 -10.919 1.158 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.652 -9.993 2.387 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.121 -9.295 0.842 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.717 -8.928 2.508 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.527 -7.097 0.435 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.635 -6.964 1.937 1.00 0.00 H new ATOM 316 N THR A 24 -4.294 -9.322 -1.848 1.00 0.00 N ATOM 317 CA THR A 24 -4.613 -9.896 -3.195 1.00 0.00 C ATOM 318 C THR A 24 -3.476 -9.613 -4.186 1.00 0.00 C ATOM 319 O THR A 24 -2.982 -10.512 -4.842 1.00 0.00 O ATOM 320 CB THR A 24 -5.904 -9.193 -3.643 1.00 0.00 C ATOM 321 OG1 THR A 24 -6.830 -9.148 -2.561 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.525 -9.959 -4.813 1.00 0.00 C ATOM 0 H THR A 24 -4.720 -8.416 -1.653 1.00 0.00 H new ATOM 0 HA THR A 24 -4.733 -10.979 -3.154 1.00 0.00 H new ATOM 0 HB THR A 24 -5.667 -8.176 -3.957 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.650 -8.697 -2.851 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.441 -9.460 -5.130 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.821 -9.987 -5.644 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.757 -10.977 -4.499 1.00 0.00 H new ATOM 330 N LEU A 25 -3.061 -8.375 -4.306 1.00 0.00 N ATOM 331 CA LEU A 25 -1.958 -8.039 -5.262 1.00 0.00 C ATOM 332 C LEU A 25 -0.606 -7.918 -4.537 1.00 0.00 C ATOM 333 O LEU A 25 0.429 -7.830 -5.171 1.00 0.00 O ATOM 334 CB LEU A 25 -2.359 -6.695 -5.876 1.00 0.00 C ATOM 335 CG LEU A 25 -2.381 -6.817 -7.403 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.823 -6.722 -7.904 1.00 0.00 C ATOM 337 CD2 LEU A 25 -1.554 -5.684 -8.017 1.00 0.00 C ATOM 0 H LEU A 25 -3.437 -7.583 -3.784 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.831 -8.817 -6.015 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.341 -6.395 -5.510 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.655 -5.920 -5.573 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.958 -7.778 -7.695 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.837 -6.809 -8.990 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.414 -7.528 -7.468 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.247 -5.762 -7.611 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.569 -5.770 -9.103 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.978 -4.724 -7.723 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.526 -5.751 -7.662 1.00 0.00 H new ATOM 349 N LYS A 26 -0.606 -7.906 -3.220 1.00 0.00 N ATOM 350 CA LYS A 26 0.673 -7.787 -2.446 1.00 0.00 C ATOM 351 C LYS A 26 1.333 -6.427 -2.713 1.00 0.00 C ATOM 352 O LYS A 26 2.501 -6.343 -3.044 1.00 0.00 O ATOM 353 CB LYS A 26 1.562 -8.942 -2.929 1.00 0.00 C ATOM 354 CG LYS A 26 2.253 -9.596 -1.729 1.00 0.00 C ATOM 355 CD LYS A 26 3.419 -10.457 -2.219 1.00 0.00 C ATOM 356 CE LYS A 26 4.077 -11.157 -1.026 1.00 0.00 C ATOM 357 NZ LYS A 26 4.618 -12.435 -1.572 1.00 0.00 N ATOM 0 H LYS A 26 -1.446 -7.974 -2.646 1.00 0.00 H new ATOM 0 HA LYS A 26 0.506 -7.845 -1.370 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.961 -9.679 -3.461 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.307 -8.571 -3.633 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.615 -8.831 -1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.542 -10.209 -1.176 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.062 -11.196 -2.936 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.150 -9.837 -2.738 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.871 -10.544 -0.599 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.355 -11.343 -0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.084 -12.968 -0.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.840 -13.001 -1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.309 -12.228 -2.322 1.00 0.00 H new ATOM 371 N TYR A 27 0.584 -5.362 -2.566 1.00 0.00 N ATOM 372 CA TYR A 27 1.156 -3.997 -2.805 1.00 0.00 C ATOM 373 C TYR A 27 0.439 -2.947 -1.938 1.00 0.00 C ATOM 374 O TYR A 27 -0.589 -3.216 -1.344 1.00 0.00 O ATOM 375 CB TYR A 27 0.952 -3.741 -4.310 1.00 0.00 C ATOM 376 CG TYR A 27 -0.392 -3.100 -4.582 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.574 -3.822 -4.373 1.00 0.00 C ATOM 378 CD2 TYR A 27 -0.451 -1.785 -5.055 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.812 -3.229 -4.641 1.00 0.00 C ATOM 380 CE2 TYR A 27 -1.690 -1.190 -5.320 1.00 0.00 C ATOM 381 CZ TYR A 27 -2.869 -1.913 -5.114 1.00 0.00 C ATOM 382 OH TYR A 27 -4.091 -1.329 -5.380 1.00 0.00 O ATOM 0 H TYR A 27 -0.398 -5.377 -2.291 1.00 0.00 H new ATOM 0 HA TYR A 27 2.209 -3.930 -2.532 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.747 -3.095 -4.682 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.025 -4.683 -4.854 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.529 -4.836 -4.005 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.460 -1.228 -5.216 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.724 -3.786 -4.483 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.735 -0.174 -5.683 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.953 -0.413 -5.700 1.00 0.00 H new ATOM 392 N CYS A 28 0.980 -1.753 -1.852 1.00 0.00 N ATOM 393 CA CYS A 28 0.333 -0.693 -1.014 1.00 0.00 C ATOM 394 C CYS A 28 -0.813 -0.023 -1.781 1.00 0.00 C ATOM 395 O CYS A 28 -0.616 0.534 -2.846 1.00 0.00 O ATOM 396 CB CYS A 28 1.435 0.328 -0.701 1.00 0.00 C ATOM 397 SG CYS A 28 2.842 -0.510 0.070 1.00 0.00 S ATOM 0 H CYS A 28 1.838 -1.468 -2.324 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.095 -1.113 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.753 0.826 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.050 1.100 -0.035 1.00 0.00 H new ATOM 402 N ALA A 29 -2.004 -0.064 -1.236 1.00 0.00 N ATOM 403 CA ALA A 29 -3.167 0.577 -1.918 1.00 0.00 C ATOM 404 C ALA A 29 -3.508 1.897 -1.223 1.00 0.00 C ATOM 405 O ALA A 29 -3.821 1.925 -0.047 1.00 0.00 O ATOM 406 CB ALA A 29 -4.321 -0.419 -1.772 1.00 0.00 C ATOM 0 H ALA A 29 -2.220 -0.515 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.962 0.803 -2.964 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.213 -0.015 -2.251 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.050 -1.362 -2.247 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.523 -0.590 -0.715 1.00 0.00 H new ATOM 412 N TRP A 30 -3.445 2.994 -1.937 1.00 0.00 N ATOM 413 CA TRP A 30 -3.763 4.311 -1.307 1.00 0.00 C ATOM 414 C TRP A 30 -5.271 4.423 -1.046 1.00 0.00 C ATOM 415 O TRP A 30 -6.077 4.279 -1.946 1.00 0.00 O ATOM 416 CB TRP A 30 -3.308 5.372 -2.313 1.00 0.00 C ATOM 417 CG TRP A 30 -3.207 6.694 -1.621 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.253 7.503 -1.339 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.018 7.369 -1.118 1.00 0.00 C ATOM 420 NE1 TRP A 30 -3.784 8.631 -0.691 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.412 8.595 -0.532 1.00 0.00 C ATOM 422 CE3 TRP A 30 -0.650 7.041 -1.112 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -1.483 9.465 0.040 1.00 0.00 C ATOM 424 CZ3 TRP A 30 0.288 7.914 -0.537 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.127 9.122 0.038 1.00 0.00 C ATOM 0 H TRP A 30 -3.188 3.034 -2.923 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.263 4.433 -0.346 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.343 5.096 -2.739 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.016 5.434 -3.140 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.286 7.301 -1.580 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.378 9.396 -0.370 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.319 6.112 -1.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.808 10.396 0.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 1.336 7.652 -0.538 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.600 9.788 0.479 1.00 0.00 H new ATOM 436 N ASP A 31 -5.652 4.675 0.182 1.00 0.00 N ATOM 437 CA ASP A 31 -7.107 4.796 0.511 1.00 0.00 C ATOM 438 C ASP A 31 -7.323 5.793 1.658 1.00 0.00 C ATOM 439 O ASP A 31 -8.026 5.516 2.613 1.00 0.00 O ATOM 440 CB ASP A 31 -7.557 3.380 0.919 1.00 0.00 C ATOM 441 CG ASP A 31 -6.515 2.720 1.839 1.00 0.00 C ATOM 442 OD1 ASP A 31 -6.156 3.323 2.838 1.00 0.00 O ATOM 443 OD2 ASP A 31 -6.098 1.618 1.527 1.00 0.00 O ATOM 0 H ASP A 31 -5.019 4.802 0.971 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.683 5.170 -0.335 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.519 3.432 1.430 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.702 2.769 0.028 1.00 0.00 H new ATOM 448 N GLY A 32 -6.733 6.959 1.560 1.00 0.00 N ATOM 449 CA GLY A 32 -6.905 7.987 2.631 1.00 0.00 C ATOM 450 C GLY A 32 -8.362 8.455 2.653 1.00 0.00 C ATOM 451 O GLY A 32 -9.042 8.348 3.657 1.00 0.00 O ATOM 0 H GLY A 32 -6.138 7.243 0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.630 7.569 3.600 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.242 8.833 2.449 1.00 0.00 H new ATOM 455 N THR A 33 -8.848 8.966 1.548 1.00 0.00 N ATOM 456 CA THR A 33 -10.270 9.435 1.491 1.00 0.00 C ATOM 457 C THR A 33 -11.230 8.237 1.393 1.00 0.00 C ATOM 458 O THR A 33 -12.376 8.323 1.793 1.00 0.00 O ATOM 459 CB THR A 33 -10.357 10.305 0.231 1.00 0.00 C ATOM 460 OG1 THR A 33 -9.371 11.327 0.291 1.00 0.00 O ATOM 461 CG2 THR A 33 -11.746 10.944 0.135 1.00 0.00 C ATOM 0 H THR A 33 -8.322 9.079 0.682 1.00 0.00 H new ATOM 0 HA THR A 33 -10.553 9.989 2.386 1.00 0.00 H new ATOM 0 HB THR A 33 -10.186 9.682 -0.647 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.425 11.882 -0.515 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.802 11.561 -0.762 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.504 10.162 0.085 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.922 11.565 1.014 1.00 0.00 H new ATOM 469 N PHE A 34 -10.769 7.125 0.867 1.00 0.00 N ATOM 470 CA PHE A 34 -11.651 5.918 0.743 1.00 0.00 C ATOM 471 C PHE A 34 -12.177 5.497 2.123 1.00 0.00 C ATOM 472 O PHE A 34 -11.368 5.321 3.020 1.00 0.00 O ATOM 473 CB PHE A 34 -10.750 4.824 0.158 1.00 0.00 C ATOM 474 CG PHE A 34 -10.678 4.973 -1.343 1.00 0.00 C ATOM 475 CD1 PHE A 34 -9.736 5.837 -1.918 1.00 0.00 C ATOM 476 CD2 PHE A 34 -11.553 4.250 -2.160 1.00 0.00 C ATOM 477 CE1 PHE A 34 -9.671 5.975 -3.308 1.00 0.00 C ATOM 478 CE2 PHE A 34 -11.489 4.390 -3.552 1.00 0.00 C ATOM 479 CZ PHE A 34 -10.548 5.251 -4.126 1.00 0.00 C ATOM 480 OXT PHE A 34 -13.383 5.360 2.257 1.00 0.00 O ATOM 0 H PHE A 34 -9.819 7.001 0.518 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.522 6.109 0.116 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -9.751 4.893 0.588 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -11.141 3.840 0.417 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -9.060 6.396 -1.288 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -12.278 3.583 -1.717 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -8.944 6.640 -3.751 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.166 3.833 -4.182 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.498 5.358 -5.200 1.00 0.00 H new