USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.023) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 78:sc= 0.573 USER MOD Single : A 15 GLN : amide:sc=-0.00368 X(o=-0.0037,f=0) USER MOD Single : A 22 THR OG1 : rot -50:sc= 0.0252 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0392 X(o=-0.039,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.815 2.235 -5.715 1.00 0.00 N ATOM 2 CA GLY A 1 15.942 1.905 -6.926 1.00 0.00 C ATOM 3 C GLY A 1 15.450 3.008 -7.802 1.00 0.00 C ATOM 4 O GLY A 1 14.431 2.887 -8.452 1.00 0.00 O ATOM 0 H1 GLY A 1 17.067 1.356 -5.219 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.682 2.714 -6.032 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.291 2.859 -5.069 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.504 1.215 -7.555 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.069 1.364 -6.561 1.00 0.00 H new ATOM 10 N SER A 2 16.155 4.106 -7.843 1.00 0.00 N ATOM 11 CA SER A 2 15.713 5.241 -8.701 1.00 0.00 C ATOM 12 C SER A 2 14.299 5.665 -8.298 1.00 0.00 C ATOM 13 O SER A 2 13.570 4.914 -7.680 1.00 0.00 O ATOM 14 CB SER A 2 15.716 4.805 -10.166 1.00 0.00 C ATOM 15 OG SER A 2 17.059 4.664 -10.610 1.00 0.00 O ATOM 0 H SER A 2 17.016 4.266 -7.320 1.00 0.00 H new ATOM 0 HA SER A 2 16.395 6.081 -8.571 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.183 3.861 -10.278 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.194 5.541 -10.778 1.00 0.00 H new ATOM 0 HG SER A 2 17.065 4.383 -11.549 1.00 0.00 H new ATOM 21 N GLU A 3 13.905 6.860 -8.640 1.00 0.00 N ATOM 22 CA GLU A 3 12.538 7.327 -8.272 1.00 0.00 C ATOM 23 C GLU A 3 11.496 6.376 -8.864 1.00 0.00 C ATOM 24 O GLU A 3 10.351 6.363 -8.458 1.00 0.00 O ATOM 25 CB GLU A 3 12.314 8.739 -8.818 1.00 0.00 C ATOM 26 CG GLU A 3 12.771 9.767 -7.781 1.00 0.00 C ATOM 27 CD GLU A 3 12.388 11.173 -8.249 1.00 0.00 C ATOM 28 OE1 GLU A 3 11.396 11.292 -8.949 1.00 0.00 O ATOM 29 OE2 GLU A 3 13.093 12.104 -7.900 1.00 0.00 O ATOM 0 H GLU A 3 14.469 7.533 -9.158 1.00 0.00 H new ATOM 0 HA GLU A 3 12.440 7.340 -7.187 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.868 8.873 -9.747 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.260 8.887 -9.052 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.309 9.555 -6.816 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.850 9.701 -7.640 1.00 0.00 H new ATOM 36 N LYS A 4 11.883 5.575 -9.820 1.00 0.00 N ATOM 37 CA LYS A 4 10.913 4.624 -10.432 1.00 0.00 C ATOM 38 C LYS A 4 10.674 3.460 -9.469 1.00 0.00 C ATOM 39 O LYS A 4 9.597 3.297 -8.932 1.00 0.00 O ATOM 40 CB LYS A 4 11.480 4.090 -11.748 1.00 0.00 C ATOM 41 CG LYS A 4 11.261 5.124 -12.852 1.00 0.00 C ATOM 42 CD LYS A 4 12.353 6.192 -12.771 1.00 0.00 C ATOM 43 CE LYS A 4 12.958 6.409 -14.158 1.00 0.00 C ATOM 44 NZ LYS A 4 11.948 7.052 -15.044 1.00 0.00 N ATOM 0 H LYS A 4 12.828 5.539 -10.203 1.00 0.00 H new ATOM 0 HA LYS A 4 9.972 5.137 -10.628 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.544 3.878 -11.639 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.993 3.151 -12.012 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.282 4.640 -13.828 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.278 5.584 -12.745 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.936 7.126 -12.394 1.00 0.00 H new ATOM 0 HD3 LYS A 4 13.127 5.883 -12.069 1.00 0.00 H new ATOM 0 HE2 LYS A 4 13.846 7.037 -14.085 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.275 5.456 -14.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.400 7.339 -15.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.183 6.377 -15.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.554 7.890 -14.571 1.00 0.00 H new ATOM 58 N MET A 5 11.673 2.651 -9.241 1.00 0.00 N ATOM 59 CA MET A 5 11.500 1.504 -8.307 1.00 0.00 C ATOM 60 C MET A 5 11.039 2.030 -6.948 1.00 0.00 C ATOM 61 O MET A 5 10.503 1.301 -6.137 1.00 0.00 O ATOM 62 CB MET A 5 12.833 0.770 -8.148 1.00 0.00 C ATOM 63 CG MET A 5 12.573 -0.694 -7.784 1.00 0.00 C ATOM 64 SD MET A 5 13.996 -1.354 -6.881 1.00 0.00 S ATOM 65 CE MET A 5 13.548 -3.103 -6.996 1.00 0.00 C ATOM 0 H MET A 5 12.599 2.735 -9.660 1.00 0.00 H new ATOM 0 HA MET A 5 10.755 0.815 -8.704 1.00 0.00 H new ATOM 0 HB2 MET A 5 13.405 0.829 -9.074 1.00 0.00 H new ATOM 0 HB3 MET A 5 13.432 1.247 -7.373 1.00 0.00 H new ATOM 0 HG2 MET A 5 11.673 -0.774 -7.174 1.00 0.00 H new ATOM 0 HG3 MET A 5 12.399 -1.279 -8.687 1.00 0.00 H new ATOM 0 HE1 MET A 5 14.305 -3.706 -6.494 1.00 0.00 H new ATOM 0 HE2 MET A 5 12.581 -3.263 -6.519 1.00 0.00 H new ATOM 0 HE3 MET A 5 13.488 -3.395 -8.044 1.00 0.00 H new ATOM 75 N SER A 6 11.243 3.293 -6.695 1.00 0.00 N ATOM 76 CA SER A 6 10.817 3.872 -5.390 1.00 0.00 C ATOM 77 C SER A 6 9.330 4.227 -5.457 1.00 0.00 C ATOM 78 O SER A 6 8.612 4.118 -4.483 1.00 0.00 O ATOM 79 CB SER A 6 11.632 5.134 -5.104 1.00 0.00 C ATOM 80 OG SER A 6 11.746 5.308 -3.698 1.00 0.00 O ATOM 0 H SER A 6 11.687 3.950 -7.337 1.00 0.00 H new ATOM 0 HA SER A 6 10.983 3.146 -4.594 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.621 5.052 -5.554 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.149 6.002 -5.552 1.00 0.00 H new ATOM 0 HG SER A 6 12.269 6.115 -3.510 1.00 0.00 H new ATOM 86 N THR A 7 8.860 4.639 -6.603 1.00 0.00 N ATOM 87 CA THR A 7 7.418 4.990 -6.732 1.00 0.00 C ATOM 88 C THR A 7 6.608 3.699 -6.823 1.00 0.00 C ATOM 89 O THR A 7 5.411 3.684 -6.610 1.00 0.00 O ATOM 90 CB THR A 7 7.203 5.823 -7.998 1.00 0.00 C ATOM 91 OG1 THR A 7 5.877 6.335 -8.004 1.00 0.00 O ATOM 92 CG2 THR A 7 7.421 4.950 -9.234 1.00 0.00 C ATOM 0 H THR A 7 9.412 4.747 -7.454 1.00 0.00 H new ATOM 0 HA THR A 7 7.097 5.570 -5.867 1.00 0.00 H new ATOM 0 HB THR A 7 7.914 6.649 -8.014 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.737 6.870 -8.813 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.267 5.547 -10.133 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.438 4.559 -9.228 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.713 4.121 -9.223 1.00 0.00 H new ATOM 100 N ALA A 8 7.261 2.611 -7.125 1.00 0.00 N ATOM 101 CA ALA A 8 6.548 1.313 -7.218 1.00 0.00 C ATOM 102 C ALA A 8 6.397 0.751 -5.810 1.00 0.00 C ATOM 103 O ALA A 8 5.378 0.195 -5.452 1.00 0.00 O ATOM 104 CB ALA A 8 7.364 0.347 -8.076 1.00 0.00 C ATOM 0 H ALA A 8 8.263 2.568 -7.312 1.00 0.00 H new ATOM 0 HA ALA A 8 5.567 1.448 -7.674 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.842 -0.607 -8.146 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.491 0.765 -9.075 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.342 0.193 -7.620 1.00 0.00 H new ATOM 110 N ILE A 9 7.407 0.912 -5.001 1.00 0.00 N ATOM 111 CA ILE A 9 7.326 0.410 -3.608 1.00 0.00 C ATOM 112 C ILE A 9 6.312 1.264 -2.846 1.00 0.00 C ATOM 113 O ILE A 9 5.642 0.801 -1.948 1.00 0.00 O ATOM 114 CB ILE A 9 8.699 0.517 -2.942 1.00 0.00 C ATOM 115 CG1 ILE A 9 9.172 1.971 -2.987 1.00 0.00 C ATOM 116 CG2 ILE A 9 9.701 -0.366 -3.686 1.00 0.00 C ATOM 117 CD1 ILE A 9 10.348 2.154 -2.026 1.00 0.00 C ATOM 0 H ILE A 9 8.284 1.370 -5.248 1.00 0.00 H new ATOM 0 HA ILE A 9 7.014 -0.634 -3.602 1.00 0.00 H new ATOM 0 HB ILE A 9 8.626 0.187 -1.906 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.472 2.236 -4.001 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.356 2.639 -2.711 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.678 -0.288 -3.210 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.365 -1.402 -3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.775 -0.038 -4.723 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.686 3.190 -2.057 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.032 1.906 -1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.166 1.497 -2.322 1.00 0.00 H new ATOM 129 N SER A 10 6.191 2.512 -3.211 1.00 0.00 N ATOM 130 CA SER A 10 5.213 3.398 -2.521 1.00 0.00 C ATOM 131 C SER A 10 3.796 2.927 -2.844 1.00 0.00 C ATOM 132 O SER A 10 3.001 2.669 -1.960 1.00 0.00 O ATOM 133 CB SER A 10 5.397 4.836 -3.007 1.00 0.00 C ATOM 134 OG SER A 10 6.672 5.311 -2.598 1.00 0.00 O ATOM 0 H SER A 10 6.727 2.955 -3.957 1.00 0.00 H new ATOM 0 HA SER A 10 5.376 3.358 -1.444 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.312 4.879 -4.093 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.611 5.473 -2.600 1.00 0.00 H new ATOM 0 HG SER A 10 7.363 4.945 -3.189 1.00 0.00 H new ATOM 140 N VAL A 11 3.471 2.804 -4.102 1.00 0.00 N ATOM 141 CA VAL A 11 2.106 2.341 -4.474 1.00 0.00 C ATOM 142 C VAL A 11 1.805 1.035 -3.735 1.00 0.00 C ATOM 143 O VAL A 11 0.688 0.780 -3.332 1.00 0.00 O ATOM 144 CB VAL A 11 2.035 2.101 -5.984 1.00 0.00 C ATOM 145 CG1 VAL A 11 0.714 1.413 -6.331 1.00 0.00 C ATOM 146 CG2 VAL A 11 2.117 3.441 -6.719 1.00 0.00 C ATOM 0 H VAL A 11 4.091 3.004 -4.887 1.00 0.00 H new ATOM 0 HA VAL A 11 1.374 3.100 -4.198 1.00 0.00 H new ATOM 0 HB VAL A 11 2.867 1.466 -6.288 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.664 1.242 -7.406 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.653 0.458 -5.809 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.118 2.047 -6.025 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.066 3.270 -7.794 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.285 4.075 -6.413 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.058 3.933 -6.474 1.00 0.00 H new ATOM 156 N LEU A 12 2.796 0.207 -3.549 1.00 0.00 N ATOM 157 CA LEU A 12 2.565 -1.076 -2.828 1.00 0.00 C ATOM 158 C LEU A 12 2.023 -0.776 -1.429 1.00 0.00 C ATOM 159 O LEU A 12 0.967 -1.239 -1.048 1.00 0.00 O ATOM 160 CB LEU A 12 3.884 -1.841 -2.710 1.00 0.00 C ATOM 161 CG LEU A 12 4.006 -2.834 -3.867 1.00 0.00 C ATOM 162 CD1 LEU A 12 5.461 -3.290 -3.997 1.00 0.00 C ATOM 163 CD2 LEU A 12 3.116 -4.048 -3.593 1.00 0.00 C ATOM 0 H LEU A 12 3.753 0.363 -3.864 1.00 0.00 H new ATOM 0 HA LEU A 12 1.845 -1.681 -3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.723 -1.145 -2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.926 -2.370 -1.758 1.00 0.00 H new ATOM 0 HG LEU A 12 3.691 -2.353 -4.793 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.548 -3.998 -4.821 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.097 -2.426 -4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.776 -3.771 -3.071 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.203 -4.756 -4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.431 -4.529 -2.667 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.079 -3.725 -3.499 1.00 0.00 H new ATOM 175 N LEU A 13 2.736 0.002 -0.661 1.00 0.00 N ATOM 176 CA LEU A 13 2.259 0.335 0.710 1.00 0.00 C ATOM 177 C LEU A 13 0.852 0.922 0.624 1.00 0.00 C ATOM 178 O LEU A 13 0.056 0.789 1.531 1.00 0.00 O ATOM 179 CB LEU A 13 3.202 1.363 1.339 1.00 0.00 C ATOM 180 CG LEU A 13 4.452 0.662 1.877 1.00 0.00 C ATOM 181 CD1 LEU A 13 4.931 -0.394 0.878 1.00 0.00 C ATOM 182 CD2 LEU A 13 5.557 1.699 2.085 1.00 0.00 C ATOM 0 H LEU A 13 3.628 0.421 -0.924 1.00 0.00 H new ATOM 0 HA LEU A 13 2.243 -0.566 1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.484 2.111 0.599 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.694 1.890 2.147 1.00 0.00 H new ATOM 0 HG LEU A 13 4.214 0.176 2.823 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.821 -0.888 1.269 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.144 -1.133 0.724 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.170 0.085 -0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.451 1.207 2.468 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.787 2.181 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.221 2.450 2.800 1.00 0.00 H new ATOM 194 N ALA A 14 0.541 1.573 -0.462 1.00 0.00 N ATOM 195 CA ALA A 14 -0.817 2.172 -0.613 1.00 0.00 C ATOM 196 C ALA A 14 -1.878 1.080 -0.458 1.00 0.00 C ATOM 197 O ALA A 14 -2.612 1.046 0.512 1.00 0.00 O ATOM 198 CB ALA A 14 -0.943 2.815 -1.995 1.00 0.00 C ATOM 0 H ALA A 14 1.168 1.717 -1.253 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.964 2.932 0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.936 3.252 -2.104 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.189 3.595 -2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.794 2.057 -2.764 1.00 0.00 H new ATOM 204 N GLN A 15 -1.969 0.186 -1.406 1.00 0.00 N ATOM 205 CA GLN A 15 -2.987 -0.899 -1.307 1.00 0.00 C ATOM 206 C GLN A 15 -2.854 -1.596 0.050 1.00 0.00 C ATOM 207 O GLN A 15 -3.793 -2.181 0.553 1.00 0.00 O ATOM 208 CB GLN A 15 -2.770 -1.915 -2.433 1.00 0.00 C ATOM 209 CG GLN A 15 -1.551 -2.787 -2.120 1.00 0.00 C ATOM 210 CD GLN A 15 -1.248 -3.690 -3.318 1.00 0.00 C ATOM 211 OE1 GLN A 15 -1.308 -4.898 -3.212 1.00 0.00 O ATOM 212 NE2 GLN A 15 -0.926 -3.150 -4.461 1.00 0.00 N ATOM 0 H GLN A 15 -1.385 0.160 -2.242 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.985 -0.471 -1.400 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.656 -2.540 -2.546 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.623 -1.396 -3.380 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.689 -2.159 -1.897 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.742 -3.392 -1.234 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.876 -2.135 -4.549 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.724 -3.743 -5.266 1.00 0.00 H new ATOM 221 N ALA A 16 -1.695 -1.537 0.645 1.00 0.00 N ATOM 222 CA ALA A 16 -1.502 -2.193 1.969 1.00 0.00 C ATOM 223 C ALA A 16 -2.349 -1.475 3.022 1.00 0.00 C ATOM 224 O ALA A 16 -3.014 -2.097 3.827 1.00 0.00 O ATOM 225 CB ALA A 16 -0.027 -2.118 2.365 1.00 0.00 C ATOM 0 H ALA A 16 -0.873 -1.063 0.272 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.809 -3.237 1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.115 -2.598 3.333 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.577 -2.629 1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.280 -1.074 2.429 1.00 0.00 H new ATOM 231 N VAL A 17 -2.333 -0.170 3.022 1.00 0.00 N ATOM 232 CA VAL A 17 -3.140 0.584 4.023 1.00 0.00 C ATOM 233 C VAL A 17 -4.624 0.300 3.795 1.00 0.00 C ATOM 234 O VAL A 17 -5.382 0.124 4.729 1.00 0.00 O ATOM 235 CB VAL A 17 -2.877 2.084 3.868 1.00 0.00 C ATOM 236 CG1 VAL A 17 -3.742 2.857 4.864 1.00 0.00 C ATOM 237 CG2 VAL A 17 -1.400 2.377 4.143 1.00 0.00 C ATOM 0 H VAL A 17 -1.797 0.406 2.373 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.859 0.270 5.028 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.125 2.392 2.852 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.556 3.925 4.755 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.794 2.650 4.669 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.493 2.547 5.879 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.214 3.445 4.032 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.151 2.069 5.158 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.782 1.826 3.434 1.00 0.00 H new ATOM 247 N PHE A 18 -5.047 0.251 2.562 1.00 0.00 N ATOM 248 CA PHE A 18 -6.485 -0.026 2.280 1.00 0.00 C ATOM 249 C PHE A 18 -6.897 -1.325 2.975 1.00 0.00 C ATOM 250 O PHE A 18 -7.751 -1.337 3.842 1.00 0.00 O ATOM 251 CB PHE A 18 -6.688 -0.163 0.769 1.00 0.00 C ATOM 252 CG PHE A 18 -8.151 -0.389 0.470 1.00 0.00 C ATOM 253 CD1 PHE A 18 -9.088 0.611 0.757 1.00 0.00 C ATOM 254 CD2 PHE A 18 -8.570 -1.598 -0.097 1.00 0.00 C ATOM 255 CE1 PHE A 18 -10.444 0.401 0.477 1.00 0.00 C ATOM 256 CE2 PHE A 18 -9.926 -1.809 -0.376 1.00 0.00 C ATOM 257 CZ PHE A 18 -10.863 -0.809 -0.089 1.00 0.00 C ATOM 0 H PHE A 18 -4.461 0.390 1.739 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.098 0.794 2.654 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.338 0.736 0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.096 -0.995 0.387 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.765 1.544 1.194 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.847 -2.369 -0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.167 1.173 0.698 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -10.249 -2.743 -0.812 1.00 0.00 H new ATOM 0 HZ PHE A 18 -11.909 -0.971 -0.304 1.00 0.00 H new ATOM 267 N LEU A 19 -6.296 -2.423 2.603 1.00 0.00 N ATOM 268 CA LEU A 19 -6.651 -3.721 3.244 1.00 0.00 C ATOM 269 C LEU A 19 -6.276 -3.673 4.727 1.00 0.00 C ATOM 270 O LEU A 19 -6.749 -4.461 5.522 1.00 0.00 O ATOM 271 CB LEU A 19 -5.885 -4.855 2.556 1.00 0.00 C ATOM 272 CG LEU A 19 -4.412 -4.808 2.968 1.00 0.00 C ATOM 273 CD1 LEU A 19 -4.205 -5.660 4.222 1.00 0.00 C ATOM 274 CD2 LEU A 19 -3.547 -5.355 1.832 1.00 0.00 C ATOM 0 H LEU A 19 -5.575 -2.477 1.883 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.722 -3.897 3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.318 -5.817 2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.973 -4.762 1.474 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.127 -3.777 3.178 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.156 -5.627 4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.821 -5.270 5.032 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.490 -6.691 4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.498 -5.322 2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.832 -6.386 1.621 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.694 -4.748 0.938 1.00 0.00 H new ATOM 286 N LEU A 20 -5.429 -2.755 5.105 1.00 0.00 N ATOM 287 CA LEU A 20 -5.023 -2.656 6.534 1.00 0.00 C ATOM 288 C LEU A 20 -6.192 -2.114 7.360 1.00 0.00 C ATOM 289 O LEU A 20 -6.394 -2.499 8.494 1.00 0.00 O ATOM 290 CB LEU A 20 -3.827 -1.709 6.659 1.00 0.00 C ATOM 291 CG LEU A 20 -3.383 -1.635 8.121 1.00 0.00 C ATOM 292 CD1 LEU A 20 -2.484 -2.829 8.445 1.00 0.00 C ATOM 293 CD2 LEU A 20 -2.608 -0.335 8.351 1.00 0.00 C ATOM 0 H LEU A 20 -5.000 -2.069 4.484 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.745 -3.643 6.903 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.005 -2.061 6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.097 -0.716 6.300 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.260 -1.657 8.768 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.169 -2.775 9.487 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.035 -3.755 8.281 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.606 -2.810 7.799 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.291 -0.280 9.392 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.732 -0.314 7.703 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.249 0.516 8.122 1.00 0.00 H new ATOM 305 N LEU A 21 -6.964 -1.225 6.799 1.00 0.00 N ATOM 306 CA LEU A 21 -8.119 -0.661 7.552 1.00 0.00 C ATOM 307 C LEU A 21 -9.262 -1.677 7.569 1.00 0.00 C ATOM 308 O LEU A 21 -9.913 -1.878 8.574 1.00 0.00 O ATOM 309 CB LEU A 21 -8.593 0.626 6.873 1.00 0.00 C ATOM 310 CG LEU A 21 -9.909 1.080 7.504 1.00 0.00 C ATOM 311 CD1 LEU A 21 -9.704 1.306 9.003 1.00 0.00 C ATOM 312 CD2 LEU A 21 -10.366 2.385 6.850 1.00 0.00 C ATOM 0 H LEU A 21 -6.845 -0.865 5.852 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.812 -0.441 8.574 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.838 1.405 6.980 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.729 0.458 5.805 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.668 0.313 7.352 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.642 1.630 9.454 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.379 0.376 9.470 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.945 2.073 9.155 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.305 2.708 7.300 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.607 3.153 7.001 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.512 2.225 5.782 1.00 0.00 H new ATOM 324 N THR A 22 -9.512 -2.318 6.460 1.00 0.00 N ATOM 325 CA THR A 22 -10.615 -3.320 6.412 1.00 0.00 C ATOM 326 C THR A 22 -10.262 -4.515 7.303 1.00 0.00 C ATOM 327 O THR A 22 -11.128 -5.216 7.787 1.00 0.00 O ATOM 328 CB THR A 22 -10.806 -3.801 4.971 1.00 0.00 C ATOM 329 OG1 THR A 22 -9.893 -4.854 4.699 1.00 0.00 O ATOM 330 CG2 THR A 22 -10.552 -2.641 4.006 1.00 0.00 C ATOM 0 H THR A 22 -9.001 -2.192 5.586 1.00 0.00 H new ATOM 0 HA THR A 22 -11.536 -2.860 6.769 1.00 0.00 H new ATOM 0 HB THR A 22 -11.826 -4.162 4.841 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.991 -4.582 4.967 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.688 -2.984 2.980 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.254 -1.834 4.215 1.00 0.00 H new ATOM 0 HG23 THR A 22 -9.532 -2.277 4.134 1.00 0.00 H new ATOM 338 N SER A 23 -8.997 -4.753 7.518 1.00 0.00 N ATOM 339 CA SER A 23 -8.590 -5.906 8.372 1.00 0.00 C ATOM 340 C SER A 23 -8.605 -5.491 9.846 1.00 0.00 C ATOM 341 O SER A 23 -8.904 -6.281 10.718 1.00 0.00 O ATOM 342 CB SER A 23 -7.180 -6.351 7.986 1.00 0.00 C ATOM 343 OG SER A 23 -7.247 -7.620 7.348 1.00 0.00 O ATOM 0 H SER A 23 -8.228 -4.200 7.140 1.00 0.00 H new ATOM 0 HA SER A 23 -9.289 -6.729 8.222 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.725 -5.619 7.319 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.549 -6.410 8.873 1.00 0.00 H new ATOM 0 HG SER A 23 -6.344 -7.908 7.097 1.00 0.00 H new ATOM 349 N GLN A 24 -8.278 -4.259 10.133 1.00 0.00 N ATOM 350 CA GLN A 24 -8.271 -3.805 11.553 1.00 0.00 C ATOM 351 C GLN A 24 -9.702 -3.511 12.008 1.00 0.00 C ATOM 352 O GLN A 24 -9.977 -3.401 13.186 1.00 0.00 O ATOM 353 CB GLN A 24 -7.426 -2.537 11.679 1.00 0.00 C ATOM 354 CG GLN A 24 -6.111 -2.868 12.390 1.00 0.00 C ATOM 355 CD GLN A 24 -4.987 -2.002 11.817 1.00 0.00 C ATOM 356 OE1 GLN A 24 -5.177 -0.829 11.563 1.00 0.00 O ATOM 357 NE2 GLN A 24 -3.815 -2.534 11.601 1.00 0.00 N ATOM 0 H GLN A 24 -8.016 -3.550 9.448 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.847 -4.590 12.180 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.223 -2.123 10.691 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.972 -1.777 12.238 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.210 -2.691 13.461 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.872 -3.924 12.262 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.655 -3.519 11.814 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.059 -1.965 11.219 1.00 0.00 H new ATOM 366 N ARG A 25 -10.616 -3.382 11.086 1.00 0.00 N ATOM 367 CA ARG A 25 -12.026 -3.095 11.474 1.00 0.00 C ATOM 368 C ARG A 25 -12.841 -4.389 11.435 1.00 0.00 C ATOM 369 O ARG A 25 -13.999 -4.349 11.817 1.00 0.00 O ATOM 370 CB ARG A 25 -12.627 -2.083 10.495 1.00 0.00 C ATOM 371 CG ARG A 25 -13.772 -1.333 11.177 1.00 0.00 C ATOM 372 CD ARG A 25 -13.279 0.039 11.642 1.00 0.00 C ATOM 373 NE ARG A 25 -12.848 0.836 10.459 1.00 0.00 N ATOM 374 CZ ARG A 25 -12.757 2.135 10.545 1.00 0.00 C ATOM 375 NH1 ARG A 25 -12.610 2.703 11.711 1.00 0.00 N ATOM 376 NH2 ARG A 25 -12.813 2.865 9.466 1.00 0.00 N ATOM 377 OXT ARG A 25 -12.293 -5.399 11.026 1.00 0.00 O ATOM 0 H ARG A 25 -10.448 -3.463 10.083 1.00 0.00 H new ATOM 0 HA ARG A 25 -12.049 -2.683 12.483 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.862 -1.380 10.167 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.992 -2.595 9.605 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -14.607 -1.216 10.486 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -14.140 -1.906 12.028 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -14.073 0.561 12.177 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.449 -0.077 12.338 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.624 0.366 9.582 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.566 2.132 12.555 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.539 3.718 11.778 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.928 2.421 8.555 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.742 3.880 9.533 1.00 0.00 H new TER 391 ARG A 25