USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 238 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+ 161:sc= 0.0949 (180deg=0.00668) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0577 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 99:sc= -0.032 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00301 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -5.58! C(o=-5.6!,f=-5.6!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.0168) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0854 USER MOD Single : A 33 THR OG1 : rot 95:sc= 0.521 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.201 6.901 -5.385 1.00 0.00 N ATOM 2 CA THR A 1 -8.007 6.253 -4.056 1.00 0.00 C ATOM 3 C THR A 1 -6.884 5.215 -4.133 1.00 0.00 C ATOM 4 O THR A 1 -6.850 4.389 -5.023 1.00 0.00 O ATOM 5 CB THR A 1 -9.342 5.574 -3.748 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.381 6.544 -3.780 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.282 4.933 -2.361 1.00 0.00 C ATOM 0 H1 THR A 1 -9.139 7.349 -5.419 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.467 7.623 -5.529 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.132 6.183 -6.135 1.00 0.00 H new ATOM 0 HA THR A 1 -7.726 6.970 -3.284 1.00 0.00 H new ATOM 0 HB THR A 1 -9.540 4.803 -4.493 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.238 6.112 -3.585 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.234 4.449 -2.142 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.484 4.191 -2.337 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.085 5.701 -1.613 1.00 0.00 H new ATOM 17 N CYS A 2 -5.964 5.253 -3.209 1.00 0.00 N ATOM 18 CA CYS A 2 -4.846 4.268 -3.234 1.00 0.00 C ATOM 19 C CYS A 2 -4.459 3.858 -1.811 1.00 0.00 C ATOM 20 O CYS A 2 -5.155 4.146 -0.858 1.00 0.00 O ATOM 21 CB CYS A 2 -3.690 4.997 -3.914 1.00 0.00 C ATOM 22 SG CYS A 2 -3.468 6.627 -3.161 1.00 0.00 S ATOM 0 H CYS A 2 -5.938 5.922 -2.439 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.119 3.353 -3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.774 4.414 -3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.891 5.103 -4.980 1.00 0.00 H new ATOM 27 N ARG A 3 -3.355 3.181 -1.669 1.00 0.00 N ATOM 28 CA ARG A 3 -2.916 2.739 -0.315 1.00 0.00 C ATOM 29 C ARG A 3 -1.599 3.418 0.069 1.00 0.00 C ATOM 30 O ARG A 3 -0.598 3.284 -0.607 1.00 0.00 O ATOM 31 CB ARG A 3 -2.719 1.228 -0.439 1.00 0.00 C ATOM 32 CG ARG A 3 -3.854 0.502 0.284 1.00 0.00 C ATOM 33 CD ARG A 3 -4.971 0.184 -0.713 1.00 0.00 C ATOM 34 NE ARG A 3 -6.227 0.243 0.083 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.368 0.442 -0.516 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.521 0.089 -1.764 1.00 0.00 N ATOM 37 NH2 ARG A 3 -8.356 0.994 0.131 1.00 0.00 N ATOM 0 H ARG A 3 -2.735 2.913 -2.434 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.641 2.998 0.456 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.700 0.939 -1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.759 0.940 -0.011 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.482 -0.418 0.736 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.240 1.122 1.093 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.988 0.905 -1.530 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.833 -0.801 -1.160 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.195 0.128 1.096 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.748 -0.343 -2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.414 0.245 -2.232 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.236 1.270 1.106 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.249 1.150 -0.337 1.00 0.00 H new ATOM 51 N TYR A 4 -1.592 4.142 1.153 1.00 0.00 N ATOM 52 CA TYR A 4 -0.342 4.826 1.588 1.00 0.00 C ATOM 53 C TYR A 4 0.528 3.865 2.400 1.00 0.00 C ATOM 54 O TYR A 4 0.402 2.661 2.300 1.00 0.00 O ATOM 55 CB TYR A 4 -0.818 5.994 2.455 1.00 0.00 C ATOM 56 CG TYR A 4 -1.420 7.061 1.573 1.00 0.00 C ATOM 57 CD1 TYR A 4 -2.764 6.975 1.190 1.00 0.00 C ATOM 58 CD2 TYR A 4 -0.634 8.134 1.136 1.00 0.00 C ATOM 59 CE1 TYR A 4 -3.322 7.963 0.373 1.00 0.00 C ATOM 60 CE2 TYR A 4 -1.194 9.123 0.318 1.00 0.00 C ATOM 61 CZ TYR A 4 -2.539 9.037 -0.064 1.00 0.00 C ATOM 62 OH TYR A 4 -3.091 10.012 -0.870 1.00 0.00 O ATOM 0 H TYR A 4 -2.400 4.290 1.758 1.00 0.00 H new ATOM 0 HA TYR A 4 0.264 5.164 0.748 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.555 5.647 3.179 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.017 6.404 3.022 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.369 6.146 1.525 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.403 8.199 1.430 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.359 7.897 0.079 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.589 9.952 -0.018 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.411 10.685 -1.081 1.00 0.00 H new ATOM 72 N LEU A 5 1.415 4.397 3.191 1.00 0.00 N ATOM 73 CA LEU A 5 2.321 3.543 4.017 1.00 0.00 C ATOM 74 C LEU A 5 1.628 2.260 4.482 1.00 0.00 C ATOM 75 O LEU A 5 0.475 2.260 4.862 1.00 0.00 O ATOM 76 CB LEU A 5 2.690 4.409 5.220 1.00 0.00 C ATOM 77 CG LEU A 5 3.948 5.220 4.910 1.00 0.00 C ATOM 78 CD1 LEU A 5 3.602 6.709 4.909 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.007 4.946 5.983 1.00 0.00 C ATOM 0 H LEU A 5 1.555 5.401 3.304 1.00 0.00 H new ATOM 0 HA LEU A 5 3.191 3.223 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.865 5.079 5.463 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.858 3.780 6.094 1.00 0.00 H new ATOM 0 HG LEU A 5 4.336 4.933 3.933 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.497 7.290 4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.845 6.906 4.150 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.217 6.994 5.888 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.905 5.523 5.764 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.619 5.235 6.960 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.251 3.884 5.990 1.00 0.00 H new ATOM 91 N PHE A 6 2.349 1.173 4.455 1.00 0.00 N ATOM 92 CA PHE A 6 1.788 -0.136 4.892 1.00 0.00 C ATOM 93 C PHE A 6 0.314 -0.267 4.506 1.00 0.00 C ATOM 94 O PHE A 6 -0.453 -0.943 5.163 1.00 0.00 O ATOM 95 CB PHE A 6 1.972 -0.154 6.408 1.00 0.00 C ATOM 96 CG PHE A 6 3.451 -0.158 6.708 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.152 1.051 6.791 1.00 0.00 C ATOM 98 CD2 PHE A 6 4.127 -1.372 6.879 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.529 1.046 7.045 1.00 0.00 C ATOM 100 CE2 PHE A 6 5.503 -1.377 7.138 1.00 0.00 C ATOM 101 CZ PHE A 6 6.204 -0.168 7.218 1.00 0.00 C ATOM 0 H PHE A 6 3.319 1.137 4.143 1.00 0.00 H new ATOM 0 HA PHE A 6 2.290 -0.976 4.412 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.496 0.717 6.858 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.495 -1.035 6.838 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.631 1.988 6.659 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.587 -2.305 6.811 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.070 1.979 7.107 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.023 -2.313 7.276 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.266 -0.172 7.413 1.00 0.00 H new ATOM 111 N GLY A 7 -0.084 0.362 3.435 1.00 0.00 N ATOM 112 CA GLY A 7 -1.509 0.259 2.999 1.00 0.00 C ATOM 113 C GLY A 7 -1.852 -1.208 2.715 1.00 0.00 C ATOM 114 O GLY A 7 -1.168 -1.882 1.970 1.00 0.00 O ATOM 0 H GLY A 7 0.512 0.941 2.843 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.167 0.654 3.773 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.671 0.861 2.105 1.00 0.00 H new ATOM 118 N GLY A 8 -2.908 -1.711 3.302 1.00 0.00 N ATOM 119 CA GLY A 8 -3.293 -3.135 3.063 1.00 0.00 C ATOM 120 C GLY A 8 -3.404 -3.384 1.558 1.00 0.00 C ATOM 121 O GLY A 8 -4.388 -3.043 0.934 1.00 0.00 O ATOM 0 H GLY A 8 -3.520 -1.198 3.936 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.550 -3.803 3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.243 -3.353 3.550 1.00 0.00 H new ATOM 125 N CYS A 9 -2.388 -3.950 0.963 1.00 0.00 N ATOM 126 CA CYS A 9 -2.419 -4.189 -0.505 1.00 0.00 C ATOM 127 C CYS A 9 -2.076 -5.628 -0.866 1.00 0.00 C ATOM 128 O CYS A 9 -1.418 -6.339 -0.133 1.00 0.00 O ATOM 129 CB CYS A 9 -1.347 -3.260 -1.031 1.00 0.00 C ATOM 130 SG CYS A 9 0.277 -3.831 -0.458 1.00 0.00 S ATOM 0 H CYS A 9 -1.537 -4.257 1.434 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.410 -4.012 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.373 -3.236 -2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.530 -2.243 -0.685 1.00 0.00 H new ATOM 135 N LYS A 10 -2.498 -6.036 -2.026 1.00 0.00 N ATOM 136 CA LYS A 10 -2.191 -7.404 -2.514 1.00 0.00 C ATOM 137 C LYS A 10 -1.231 -7.291 -3.699 1.00 0.00 C ATOM 138 O LYS A 10 -0.732 -8.273 -4.212 1.00 0.00 O ATOM 139 CB LYS A 10 -3.537 -7.981 -2.955 1.00 0.00 C ATOM 140 CG LYS A 10 -3.316 -9.327 -3.649 1.00 0.00 C ATOM 141 CD LYS A 10 -4.652 -9.855 -4.176 1.00 0.00 C ATOM 142 CE LYS A 10 -4.791 -9.508 -5.660 1.00 0.00 C ATOM 143 NZ LYS A 10 -6.219 -9.121 -5.833 1.00 0.00 N ATOM 0 H LYS A 10 -3.052 -5.469 -2.667 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.721 -8.037 -1.762 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.190 -8.109 -2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.036 -7.289 -3.633 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.609 -9.213 -4.470 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.881 -10.041 -2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.708 -10.935 -4.038 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.476 -9.418 -3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.124 -8.692 -5.939 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.534 -10.359 -6.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.392 -8.869 -6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.830 -9.920 -5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.433 -8.304 -5.226 1.00 0.00 H new ATOM 157 N THR A 11 -0.968 -6.081 -4.133 1.00 0.00 N ATOM 158 CA THR A 11 -0.037 -5.879 -5.284 1.00 0.00 C ATOM 159 C THR A 11 0.530 -4.452 -5.261 1.00 0.00 C ATOM 160 O THR A 11 0.005 -3.578 -4.601 1.00 0.00 O ATOM 161 CB THR A 11 -0.888 -6.105 -6.535 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.166 -5.513 -6.350 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.047 -7.606 -6.780 1.00 0.00 C ATOM 0 H THR A 11 -1.359 -5.226 -3.738 1.00 0.00 H new ATOM 0 HA THR A 11 0.815 -6.558 -5.250 1.00 0.00 H new ATOM 0 HB THR A 11 -0.399 -5.649 -7.396 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.189 -4.640 -6.794 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.653 -7.767 -7.671 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.065 -8.057 -6.923 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.536 -8.065 -5.921 1.00 0.00 H new ATOM 171 N THR A 12 1.604 -4.216 -5.970 1.00 0.00 N ATOM 172 CA THR A 12 2.216 -2.850 -5.980 1.00 0.00 C ATOM 173 C THR A 12 1.287 -1.833 -6.650 1.00 0.00 C ATOM 174 O THR A 12 1.255 -0.674 -6.283 1.00 0.00 O ATOM 175 CB THR A 12 3.509 -3.000 -6.784 1.00 0.00 C ATOM 176 OG1 THR A 12 4.243 -4.112 -6.292 1.00 0.00 O ATOM 177 CG2 THR A 12 4.346 -1.728 -6.640 1.00 0.00 C ATOM 0 H THR A 12 2.085 -4.909 -6.543 1.00 0.00 H new ATOM 0 HA THR A 12 2.396 -2.484 -4.969 1.00 0.00 H new ATOM 0 HB THR A 12 3.271 -3.160 -7.836 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.071 -4.211 -6.807 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.268 -1.832 -7.212 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.780 -0.876 -7.016 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.587 -1.568 -5.589 1.00 0.00 H new ATOM 185 N ALA A 13 0.531 -2.251 -7.626 1.00 0.00 N ATOM 186 CA ALA A 13 -0.390 -1.300 -8.313 1.00 0.00 C ATOM 187 C ALA A 13 -1.573 -0.946 -7.406 1.00 0.00 C ATOM 188 O ALA A 13 -2.475 -0.234 -7.800 1.00 0.00 O ATOM 189 CB ALA A 13 -0.874 -2.044 -9.557 1.00 0.00 C ATOM 0 H ALA A 13 0.510 -3.208 -7.978 1.00 0.00 H new ATOM 0 HA ALA A 13 0.105 -0.362 -8.564 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.559 -1.408 -10.118 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.020 -2.299 -10.184 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.390 -2.957 -9.258 1.00 0.00 H new ATOM 195 N ASP A 14 -1.584 -1.441 -6.199 1.00 0.00 N ATOM 196 CA ASP A 14 -2.715 -1.134 -5.279 1.00 0.00 C ATOM 197 C ASP A 14 -2.364 0.036 -4.352 1.00 0.00 C ATOM 198 O ASP A 14 -3.156 0.425 -3.517 1.00 0.00 O ATOM 199 CB ASP A 14 -2.921 -2.412 -4.469 1.00 0.00 C ATOM 200 CG ASP A 14 -3.808 -3.377 -5.255 1.00 0.00 C ATOM 201 OD1 ASP A 14 -3.746 -3.349 -6.473 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.532 -4.131 -4.627 1.00 0.00 O ATOM 0 H ASP A 14 -0.859 -2.044 -5.810 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.612 -0.840 -5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.959 -2.878 -4.255 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.382 -2.177 -3.510 1.00 0.00 H new ATOM 207 N CYS A 15 -1.193 0.603 -4.481 1.00 0.00 N ATOM 208 CA CYS A 15 -0.834 1.745 -3.583 1.00 0.00 C ATOM 209 C CYS A 15 -0.975 3.073 -4.328 1.00 0.00 C ATOM 210 O CYS A 15 -1.407 3.125 -5.463 1.00 0.00 O ATOM 211 CB CYS A 15 0.633 1.556 -3.168 1.00 0.00 C ATOM 212 SG CYS A 15 1.069 -0.200 -3.081 1.00 0.00 S ATOM 0 H CYS A 15 -0.479 0.332 -5.157 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.495 1.764 -2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.284 2.060 -3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.802 2.024 -2.198 1.00 0.00 H new ATOM 217 N CYS A 16 -0.597 4.146 -3.690 1.00 0.00 N ATOM 218 CA CYS A 16 -0.681 5.487 -4.335 1.00 0.00 C ATOM 219 C CYS A 16 0.400 5.615 -5.409 1.00 0.00 C ATOM 220 O CYS A 16 0.987 4.638 -5.829 1.00 0.00 O ATOM 221 CB CYS A 16 -0.439 6.484 -3.198 1.00 0.00 C ATOM 222 SG CYS A 16 -1.814 6.418 -2.021 1.00 0.00 S ATOM 0 H CYS A 16 -0.229 4.151 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.639 5.659 -4.827 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.497 6.251 -2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.341 7.492 -3.601 1.00 0.00 H new ATOM 227 N LYS A 17 0.666 6.808 -5.859 1.00 0.00 N ATOM 228 CA LYS A 17 1.708 6.990 -6.910 1.00 0.00 C ATOM 229 C LYS A 17 3.089 7.156 -6.272 1.00 0.00 C ATOM 230 O LYS A 17 3.909 7.931 -6.725 1.00 0.00 O ATOM 231 CB LYS A 17 1.300 8.257 -7.665 1.00 0.00 C ATOM 232 CG LYS A 17 0.468 7.879 -8.893 1.00 0.00 C ATOM 233 CD LYS A 17 -0.959 7.529 -8.464 1.00 0.00 C ATOM 234 CE LYS A 17 -1.898 8.691 -8.802 1.00 0.00 C ATOM 235 NZ LYS A 17 -3.216 8.054 -9.080 1.00 0.00 N ATOM 0 H LYS A 17 0.209 7.665 -5.546 1.00 0.00 H new ATOM 0 HA LYS A 17 1.775 6.129 -7.575 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.724 8.912 -7.011 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.187 8.811 -7.971 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.452 8.707 -9.602 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.922 7.030 -9.404 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.290 6.622 -8.971 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.988 7.325 -7.394 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.967 9.396 -7.974 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.539 9.249 -9.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.913 8.788 -9.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.121 7.393 -9.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.536 7.535 -8.237 1.00 0.00 H new ATOM 249 N HIS A 18 3.347 6.421 -5.227 1.00 0.00 N ATOM 250 CA HIS A 18 4.678 6.507 -4.539 1.00 0.00 C ATOM 251 C HIS A 18 4.935 5.257 -3.689 1.00 0.00 C ATOM 252 O HIS A 18 6.064 4.867 -3.476 1.00 0.00 O ATOM 253 CB HIS A 18 4.605 7.731 -3.618 1.00 0.00 C ATOM 254 CG HIS A 18 4.091 8.922 -4.377 1.00 0.00 C ATOM 255 ND1 HIS A 18 4.922 9.739 -5.128 1.00 0.00 N ATOM 256 CD2 HIS A 18 2.829 9.446 -4.515 1.00 0.00 C ATOM 257 CE1 HIS A 18 4.157 10.699 -5.680 1.00 0.00 C ATOM 258 NE2 HIS A 18 2.873 10.567 -5.336 1.00 0.00 N ATOM 0 H HIS A 18 2.692 5.758 -4.812 1.00 0.00 H new ATOM 0 HA HIS A 18 5.483 6.585 -5.270 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.951 7.520 -2.772 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.593 7.948 -3.211 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.937 9.047 -4.055 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.535 11.480 -6.322 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.092 11.161 -5.616 1.00 0.00 H new ATOM 266 N LEU A 19 3.901 4.638 -3.185 1.00 0.00 N ATOM 267 CA LEU A 19 4.095 3.438 -2.323 1.00 0.00 C ATOM 268 C LEU A 19 4.416 2.205 -3.174 1.00 0.00 C ATOM 269 O LEU A 19 4.241 2.199 -4.376 1.00 0.00 O ATOM 270 CB LEU A 19 2.749 3.241 -1.620 1.00 0.00 C ATOM 271 CG LEU A 19 2.611 4.172 -0.405 1.00 0.00 C ATOM 272 CD1 LEU A 19 3.914 4.212 0.387 1.00 0.00 C ATOM 273 CD2 LEU A 19 2.254 5.587 -0.866 1.00 0.00 C ATOM 0 H LEU A 19 2.930 4.912 -3.334 1.00 0.00 H new ATOM 0 HA LEU A 19 4.922 3.570 -1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.938 3.434 -2.322 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.653 2.204 -1.299 1.00 0.00 H new ATOM 0 HG LEU A 19 1.817 3.787 0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.799 4.876 1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.159 3.209 0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.717 4.580 -0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.158 6.239 0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.040 5.966 -1.520 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.309 5.565 -1.409 1.00 0.00 H new ATOM 285 N ALA A 20 4.887 1.160 -2.546 1.00 0.00 N ATOM 286 CA ALA A 20 5.227 -0.083 -3.296 1.00 0.00 C ATOM 287 C ALA A 20 4.778 -1.314 -2.498 1.00 0.00 C ATOM 288 O ALA A 20 5.439 -1.739 -1.570 1.00 0.00 O ATOM 289 CB ALA A 20 6.750 -0.056 -3.437 1.00 0.00 C ATOM 0 H ALA A 20 5.051 1.115 -1.540 1.00 0.00 H new ATOM 0 HA ALA A 20 4.732 -0.134 -4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.081 -0.941 -3.980 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.049 0.838 -3.984 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.207 -0.046 -2.447 1.00 0.00 H new ATOM 295 N CYS A 21 3.655 -1.881 -2.847 1.00 0.00 N ATOM 296 CA CYS A 21 3.150 -3.075 -2.112 1.00 0.00 C ATOM 297 C CYS A 21 4.239 -4.146 -2.000 1.00 0.00 C ATOM 298 O CYS A 21 4.580 -4.804 -2.963 1.00 0.00 O ATOM 299 CB CYS A 21 1.980 -3.584 -2.954 1.00 0.00 C ATOM 300 SG CYS A 21 1.052 -4.836 -2.030 1.00 0.00 S ATOM 0 H CYS A 21 3.062 -1.566 -3.615 1.00 0.00 H new ATOM 0 HA CYS A 21 2.851 -2.832 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.324 -2.755 -3.219 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.350 -4.009 -3.887 1.00 0.00 H new ATOM 305 N ARG A 22 4.780 -4.331 -0.826 1.00 0.00 N ATOM 306 CA ARG A 22 5.838 -5.361 -0.640 1.00 0.00 C ATOM 307 C ARG A 22 5.203 -6.696 -0.240 1.00 0.00 C ATOM 308 O ARG A 22 4.329 -6.750 0.606 1.00 0.00 O ATOM 309 CB ARG A 22 6.720 -4.827 0.490 1.00 0.00 C ATOM 310 CG ARG A 22 8.057 -5.571 0.495 1.00 0.00 C ATOM 311 CD ARG A 22 8.890 -5.136 -0.714 1.00 0.00 C ATOM 312 NE ARG A 22 9.678 -3.966 -0.236 1.00 0.00 N ATOM 313 CZ ARG A 22 10.424 -3.297 -1.073 1.00 0.00 C ATOM 314 NH1 ARG A 22 9.944 -2.941 -2.233 1.00 0.00 N ATOM 315 NH2 ARG A 22 11.649 -2.983 -0.749 1.00 0.00 N ATOM 0 H ARG A 22 4.532 -3.810 0.015 1.00 0.00 H new ATOM 0 HA ARG A 22 6.410 -5.537 -1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.888 -3.758 0.359 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.217 -4.956 1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.598 -5.361 1.417 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.886 -6.647 0.464 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.543 -5.940 -1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.253 -4.866 -1.556 1.00 0.00 H new ATOM 0 HE ARG A 22 9.635 -3.688 0.744 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.986 -3.185 -2.485 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.526 -2.418 -2.887 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.024 -3.260 0.158 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.232 -2.460 -1.403 1.00 0.00 H new ATOM 329 N SER A 23 5.631 -7.767 -0.850 1.00 0.00 N ATOM 330 CA SER A 23 5.061 -9.102 -0.528 1.00 0.00 C ATOM 331 C SER A 23 5.341 -9.484 0.929 1.00 0.00 C ATOM 332 O SER A 23 4.831 -10.468 1.427 1.00 0.00 O ATOM 333 CB SER A 23 5.769 -10.067 -1.476 1.00 0.00 C ATOM 334 OG SER A 23 5.289 -9.864 -2.799 1.00 0.00 O ATOM 0 H SER A 23 6.359 -7.772 -1.565 1.00 0.00 H new ATOM 0 HA SER A 23 3.978 -9.119 -0.647 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.846 -9.906 -1.439 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.590 -11.096 -1.166 1.00 0.00 H new ATOM 0 HG SER A 23 5.743 -10.481 -3.410 1.00 0.00 H new ATOM 340 N ASP A 24 6.149 -8.724 1.618 1.00 0.00 N ATOM 341 CA ASP A 24 6.453 -9.066 3.039 1.00 0.00 C ATOM 342 C ASP A 24 5.307 -8.613 3.946 1.00 0.00 C ATOM 343 O ASP A 24 5.452 -7.708 4.744 1.00 0.00 O ATOM 344 CB ASP A 24 7.735 -8.299 3.367 1.00 0.00 C ATOM 345 CG ASP A 24 8.703 -9.216 4.118 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.567 -10.421 3.989 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.566 -8.697 4.807 1.00 0.00 O ATOM 0 H ASP A 24 6.609 -7.886 1.262 1.00 0.00 H new ATOM 0 HA ASP A 24 6.573 -10.139 3.190 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.199 -7.937 2.450 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.502 -7.424 3.974 1.00 0.00 H new ATOM 352 N GLY A 25 4.167 -9.239 3.827 1.00 0.00 N ATOM 353 CA GLY A 25 3.006 -8.850 4.679 1.00 0.00 C ATOM 354 C GLY A 25 1.956 -8.139 3.821 1.00 0.00 C ATOM 355 O GLY A 25 0.938 -7.692 4.312 1.00 0.00 O ATOM 0 H GLY A 25 3.989 -10.004 3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.571 -9.734 5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.337 -8.195 5.485 1.00 0.00 H new ATOM 359 N LYS A 26 2.194 -8.030 2.541 1.00 0.00 N ATOM 360 CA LYS A 26 1.209 -7.345 1.657 1.00 0.00 C ATOM 361 C LYS A 26 0.946 -5.926 2.167 1.00 0.00 C ATOM 362 O LYS A 26 -0.149 -5.595 2.573 1.00 0.00 O ATOM 363 CB LYS A 26 -0.060 -8.194 1.748 1.00 0.00 C ATOM 364 CG LYS A 26 -0.250 -8.970 0.443 1.00 0.00 C ATOM 365 CD LYS A 26 -0.209 -10.472 0.729 1.00 0.00 C ATOM 366 CE LYS A 26 -1.059 -11.212 -0.306 1.00 0.00 C ATOM 367 NZ LYS A 26 -0.214 -11.262 -1.531 1.00 0.00 N ATOM 0 H LYS A 26 3.027 -8.385 2.071 1.00 0.00 H new ATOM 0 HA LYS A 26 1.564 -7.254 0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.012 -8.886 2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.924 -7.556 1.933 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.202 -8.703 -0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.532 -8.703 -0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.819 -10.832 0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.583 -10.672 1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.316 -12.214 0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.997 -10.689 -0.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.766 -10.930 -2.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.618 -10.651 -1.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.097 -12.240 -1.698 1.00 0.00 H new ATOM 381 N TYR A 27 1.946 -5.086 2.151 1.00 0.00 N ATOM 382 CA TYR A 27 1.752 -3.687 2.640 1.00 0.00 C ATOM 383 C TYR A 27 2.406 -2.696 1.670 1.00 0.00 C ATOM 384 O TYR A 27 3.452 -2.956 1.119 1.00 0.00 O ATOM 385 CB TYR A 27 2.432 -3.654 4.009 1.00 0.00 C ATOM 386 CG TYR A 27 3.931 -3.729 3.839 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.643 -2.618 3.368 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.609 -4.911 4.155 1.00 0.00 C ATOM 389 CE1 TYR A 27 6.033 -2.693 3.214 1.00 0.00 C ATOM 390 CE2 TYR A 27 5.998 -4.984 4.001 1.00 0.00 C ATOM 391 CZ TYR A 27 6.709 -3.876 3.531 1.00 0.00 C ATOM 392 OH TYR A 27 8.079 -3.948 3.379 1.00 0.00 O ATOM 0 H TYR A 27 2.886 -5.305 1.822 1.00 0.00 H new ATOM 0 HA TYR A 27 0.701 -3.406 2.708 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.162 -2.739 4.537 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.084 -4.488 4.618 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.121 -1.705 3.124 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.060 -5.768 4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.583 -1.838 2.851 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.521 -5.897 4.245 1.00 0.00 H new ATOM 0 HH TYR A 27 8.391 -4.838 3.644 1.00 0.00 H new ATOM 402 N CYS A 28 1.786 -1.569 1.440 1.00 0.00 N ATOM 403 CA CYS A 28 2.365 -0.579 0.482 1.00 0.00 C ATOM 404 C CYS A 28 3.341 0.383 1.175 1.00 0.00 C ATOM 405 O CYS A 28 3.006 1.043 2.136 1.00 0.00 O ATOM 406 CB CYS A 28 1.159 0.191 -0.060 1.00 0.00 C ATOM 407 SG CYS A 28 0.314 -0.809 -1.310 1.00 0.00 S ATOM 0 H CYS A 28 0.905 -1.290 1.873 1.00 0.00 H new ATOM 0 HA CYS A 28 2.938 -1.075 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.473 0.432 0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.483 1.137 -0.494 1.00 0.00 H new ATOM 412 N ALA A 29 4.540 0.476 0.666 1.00 0.00 N ATOM 413 CA ALA A 29 5.554 1.406 1.256 1.00 0.00 C ATOM 414 C ALA A 29 6.420 1.978 0.129 1.00 0.00 C ATOM 415 O ALA A 29 6.937 1.249 -0.694 1.00 0.00 O ATOM 416 CB ALA A 29 6.389 0.543 2.204 1.00 0.00 C ATOM 0 H ALA A 29 4.866 -0.056 -0.141 1.00 0.00 H new ATOM 0 HA ALA A 29 5.105 2.247 1.784 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.156 1.158 2.675 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.743 0.116 2.972 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.864 -0.261 1.641 1.00 0.00 H new ATOM 422 N TRP A 30 6.573 3.276 0.067 1.00 0.00 N ATOM 423 CA TRP A 30 7.390 3.871 -1.031 1.00 0.00 C ATOM 424 C TRP A 30 8.882 3.767 -0.710 1.00 0.00 C ATOM 425 O TRP A 30 9.270 3.318 0.350 1.00 0.00 O ATOM 426 CB TRP A 30 6.942 5.334 -1.132 1.00 0.00 C ATOM 427 CG TRP A 30 7.107 6.018 0.183 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.254 6.065 0.890 1.00 0.00 C ATOM 429 CD2 TRP A 30 6.120 6.765 0.956 1.00 0.00 C ATOM 430 NE1 TRP A 30 8.036 6.772 2.052 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.738 7.229 2.139 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.763 7.077 0.751 1.00 0.00 C ATOM 433 CZ2 TRP A 30 6.038 7.978 3.086 1.00 0.00 C ATOM 434 CZ3 TRP A 30 4.055 7.831 1.702 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.693 8.281 2.867 1.00 0.00 C ATOM 0 H TRP A 30 6.171 3.944 0.724 1.00 0.00 H new ATOM 0 HA TRP A 30 7.244 3.347 -1.976 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.528 5.849 -1.893 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.899 5.381 -1.446 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.192 5.620 0.593 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.749 6.937 2.762 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.263 6.735 -0.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.534 8.321 3.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.014 8.065 1.535 1.00 0.00 H new ATOM 0 HH2 TRP A 30 4.144 8.861 3.594 1.00 0.00 H new ATOM 446 N ASP A 31 9.721 4.173 -1.622 1.00 0.00 N ATOM 447 CA ASP A 31 11.187 4.093 -1.372 1.00 0.00 C ATOM 448 C ASP A 31 11.845 5.447 -1.646 1.00 0.00 C ATOM 449 O ASP A 31 12.840 5.536 -2.337 1.00 0.00 O ATOM 450 CB ASP A 31 11.695 3.039 -2.357 1.00 0.00 C ATOM 451 CG ASP A 31 11.234 3.396 -3.770 1.00 0.00 C ATOM 452 OD1 ASP A 31 10.723 4.490 -3.947 1.00 0.00 O ATOM 453 OD2 ASP A 31 11.402 2.570 -4.653 1.00 0.00 O ATOM 0 H ASP A 31 9.455 4.556 -2.529 1.00 0.00 H new ATOM 0 HA ASP A 31 11.419 3.833 -0.339 1.00 0.00 H new ATOM 0 HB2 ASP A 31 12.783 2.987 -2.321 1.00 0.00 H new ATOM 0 HB3 ASP A 31 11.319 2.055 -2.078 1.00 0.00 H new ATOM 458 N GLY A 32 11.296 6.503 -1.111 1.00 0.00 N ATOM 459 CA GLY A 32 11.889 7.849 -1.342 1.00 0.00 C ATOM 460 C GLY A 32 12.218 8.503 0.002 1.00 0.00 C ATOM 461 O GLY A 32 12.550 9.670 0.067 1.00 0.00 O ATOM 0 H GLY A 32 10.462 6.491 -0.524 1.00 0.00 H new ATOM 0 HA2 GLY A 32 12.792 7.761 -1.946 1.00 0.00 H new ATOM 0 HA3 GLY A 32 11.192 8.474 -1.901 1.00 0.00 H new ATOM 465 N THR A 33 12.126 7.763 1.073 1.00 0.00 N ATOM 466 CA THR A 33 12.432 8.351 2.411 1.00 0.00 C ATOM 467 C THR A 33 13.343 7.419 3.213 1.00 0.00 C ATOM 468 O THR A 33 14.166 7.858 3.991 1.00 0.00 O ATOM 469 CB THR A 33 11.075 8.499 3.098 1.00 0.00 C ATOM 470 OG1 THR A 33 10.097 8.872 2.136 1.00 0.00 O ATOM 471 CG2 THR A 33 11.165 9.577 4.180 1.00 0.00 C ATOM 0 H THR A 33 11.853 6.780 1.081 1.00 0.00 H new ATOM 0 HA THR A 33 12.955 9.304 2.329 1.00 0.00 H new ATOM 0 HB THR A 33 10.793 7.550 3.555 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.633 8.071 1.814 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.197 9.682 4.670 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.915 9.291 4.917 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.447 10.527 3.725 1.00 0.00 H new ATOM 479 N PHE A 34 13.201 6.134 3.036 1.00 0.00 N ATOM 480 CA PHE A 34 14.061 5.182 3.798 1.00 0.00 C ATOM 481 C PHE A 34 15.469 5.135 3.187 1.00 0.00 C ATOM 482 CB PHE A 34 13.342 3.823 3.694 1.00 0.00 C ATOM 483 CG PHE A 34 13.923 2.986 2.573 1.00 0.00 C ATOM 484 CD1 PHE A 34 13.925 3.474 1.261 1.00 0.00 C ATOM 485 CD2 PHE A 34 14.463 1.724 2.852 1.00 0.00 C ATOM 486 CE1 PHE A 34 14.465 2.700 0.227 1.00 0.00 C ATOM 487 CE2 PHE A 34 15.002 0.950 1.818 1.00 0.00 C ATOM 488 CZ PHE A 34 15.003 1.438 0.506 1.00 0.00 C ATOM 0 H PHE A 34 12.530 5.703 2.400 1.00 0.00 H new ATOM 0 HA PHE A 34 14.195 5.475 4.839 1.00 0.00 H new ATOM 0 HB2 PHE A 34 13.433 3.286 4.638 1.00 0.00 H new ATOM 0 HB3 PHE A 34 12.278 3.983 3.519 1.00 0.00 H new ATOM 0 HD1 PHE A 34 13.510 4.448 1.046 1.00 0.00 H new ATOM 0 HD2 PHE A 34 14.463 1.348 3.865 1.00 0.00 H new ATOM 0 HE1 PHE A 34 14.467 3.076 -0.785 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.417 -0.024 2.032 1.00 0.00 H new ATOM 0 HZ PHE A 34 15.419 0.840 -0.292 1.00 0.00 H new TER 498 PHE A 34