USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 369 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 ALA N :NH3+ -173:sc= -0.187 (180deg=-0.205) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 72:sc= 0.668 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.105 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 79:sc= 1.03 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.773 F(o=-4.3!,f=-0.77) USER MOD Single : A 30 LYS NZ :NH3+ 152:sc= -0.08 (180deg=-0.962) USER MOD Single : A 45 SER OG : rot 180:sc= -0.0312 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.033 30.530 12.030 1.00 0.00 N ATOM 2 CA ALA A 1 2.643 29.275 11.510 1.00 0.00 C ATOM 3 C ALA A 1 1.582 28.183 11.445 1.00 0.00 C ATOM 4 O ALA A 1 1.837 27.086 10.951 1.00 0.00 O ATOM 5 CB ALA A 1 3.781 28.840 12.435 1.00 0.00 C ATOM 0 H1 ALA A 1 2.723 31.305 11.963 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.191 30.766 11.466 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.758 30.396 13.024 1.00 0.00 H new ATOM 0 HA ALA A 1 3.040 29.449 10.510 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.228 27.921 12.055 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.538 29.623 12.473 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.389 28.665 13.437 1.00 0.00 H new ATOM 11 N SER A 2 0.392 28.492 11.951 1.00 0.00 N ATOM 12 CA SER A 2 -0.702 27.528 11.948 1.00 0.00 C ATOM 13 C SER A 2 -0.939 26.992 10.542 1.00 0.00 C ATOM 14 O SER A 2 -0.961 25.782 10.325 1.00 0.00 O ATOM 15 CB SER A 2 -1.982 28.187 12.467 1.00 0.00 C ATOM 16 OG SER A 2 -3.030 27.228 12.482 1.00 0.00 O ATOM 0 H SER A 2 0.162 29.395 12.365 1.00 0.00 H new ATOM 0 HA SER A 2 -0.431 26.698 12.601 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.821 28.582 13.470 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.254 29.030 11.832 1.00 0.00 H new ATOM 0 HG SER A 2 -3.851 27.646 12.815 1.00 0.00 H new ATOM 22 N LYS A 3 -1.117 27.902 9.588 1.00 0.00 N ATOM 23 CA LYS A 3 -1.354 27.507 8.205 1.00 0.00 C ATOM 24 C LYS A 3 -0.168 26.722 7.656 1.00 0.00 C ATOM 25 O LYS A 3 -0.343 25.727 6.954 1.00 0.00 O ATOM 26 CB LYS A 3 -1.588 28.749 7.340 1.00 0.00 C ATOM 27 CG LYS A 3 -2.376 28.360 6.086 1.00 0.00 C ATOM 28 CD LYS A 3 -3.865 28.614 6.321 1.00 0.00 C ATOM 29 CE LYS A 3 -4.671 28.065 5.142 1.00 0.00 C ATOM 30 NZ LYS A 3 -5.440 26.866 5.581 1.00 0.00 N ATOM 0 H LYS A 3 -1.102 28.910 9.746 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.238 26.870 8.178 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.136 29.502 7.907 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.634 29.194 7.059 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.028 28.939 5.231 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.208 27.309 5.849 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.184 28.136 7.247 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.049 29.682 6.434 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.351 28.829 4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.003 27.802 4.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.988 26.493 4.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.781 26.136 5.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.088 27.132 6.350 1.00 0.00 H new ATOM 44 N GLU A 4 1.039 27.173 7.983 1.00 0.00 N ATOM 45 CA GLU A 4 2.246 26.503 7.517 1.00 0.00 C ATOM 46 C GLU A 4 2.303 25.071 8.039 1.00 0.00 C ATOM 47 O GLU A 4 2.607 24.139 7.295 1.00 0.00 O ATOM 48 CB GLU A 4 3.484 27.272 7.985 1.00 0.00 C ATOM 49 CG GLU A 4 4.609 27.104 6.964 1.00 0.00 C ATOM 50 CD GLU A 4 4.355 28.000 5.757 1.00 0.00 C ATOM 51 OE1 GLU A 4 4.021 29.156 5.961 1.00 0.00 O ATOM 52 OE2 GLU A 4 4.497 27.518 4.644 1.00 0.00 O ATOM 0 H GLU A 4 1.206 27.994 8.565 1.00 0.00 H new ATOM 0 HA GLU A 4 2.226 26.477 6.428 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.244 28.328 8.106 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.806 26.905 8.959 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.566 27.357 7.420 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.672 26.063 6.648 1.00 0.00 H new ATOM 59 N LEU A 5 2.006 24.903 9.323 1.00 0.00 N ATOM 60 CA LEU A 5 2.027 23.579 9.931 1.00 0.00 C ATOM 61 C LEU A 5 0.900 22.717 9.372 1.00 0.00 C ATOM 62 O LEU A 5 1.106 21.547 9.041 1.00 0.00 O ATOM 63 CB LEU A 5 1.883 23.698 11.450 1.00 0.00 C ATOM 64 CG LEU A 5 3.199 24.198 12.052 1.00 0.00 C ATOM 65 CD1 LEU A 5 2.907 25.010 13.316 1.00 0.00 C ATOM 66 CD2 LEU A 5 4.085 23.001 12.410 1.00 0.00 C ATOM 0 H LEU A 5 1.750 25.660 9.957 1.00 0.00 H new ATOM 0 HA LEU A 5 2.980 23.105 9.696 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.074 24.386 11.696 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.620 22.730 11.878 1.00 0.00 H new ATOM 0 HG LEU A 5 3.713 24.827 11.326 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.844 25.366 13.744 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.277 25.863 13.063 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.392 24.381 14.042 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.022 23.357 12.839 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.570 22.371 13.136 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.294 22.422 11.511 1.00 0.00 H new ATOM 78 N GLU A 6 -0.289 23.303 9.269 1.00 0.00 N ATOM 79 CA GLU A 6 -1.442 22.580 8.747 1.00 0.00 C ATOM 80 C GLU A 6 -1.167 22.101 7.327 1.00 0.00 C ATOM 81 O GLU A 6 -1.533 20.986 6.955 1.00 0.00 O ATOM 82 CB GLU A 6 -2.675 23.489 8.754 1.00 0.00 C ATOM 83 CG GLU A 6 -3.022 23.867 10.197 1.00 0.00 C ATOM 84 CD GLU A 6 -4.309 23.169 10.626 1.00 0.00 C ATOM 85 OE1 GLU A 6 -4.502 22.031 10.233 1.00 0.00 O ATOM 86 OE2 GLU A 6 -5.083 23.786 11.339 1.00 0.00 O ATOM 0 H GLU A 6 -0.478 24.269 9.538 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.628 21.714 9.383 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.481 24.387 8.168 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.518 22.980 8.287 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.206 23.583 10.862 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.140 24.947 10.280 1.00 0.00 H new ATOM 93 N LEU A 7 -0.516 22.950 6.537 1.00 0.00 N ATOM 94 CA LEU A 7 -0.191 22.605 5.159 1.00 0.00 C ATOM 95 C LEU A 7 0.704 21.373 5.112 1.00 0.00 C ATOM 96 O LEU A 7 0.483 20.462 4.314 1.00 0.00 O ATOM 97 CB LEU A 7 0.519 23.778 4.480 1.00 0.00 C ATOM 98 CG LEU A 7 -0.416 24.421 3.453 1.00 0.00 C ATOM 99 CD1 LEU A 7 0.177 25.752 2.986 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.575 23.487 2.250 1.00 0.00 C ATOM 0 H LEU A 7 -0.205 23.877 6.827 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.119 22.387 4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.819 24.515 5.225 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.429 23.431 3.991 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.390 24.595 3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.489 26.210 2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.291 26.419 3.840 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.151 25.576 2.530 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.241 23.945 1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.399 23.312 1.794 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.997 22.538 2.580 1.00 0.00 H new ATOM 112 N ILE A 8 1.717 21.352 5.973 1.00 0.00 N ATOM 113 CA ILE A 8 2.642 20.226 6.020 1.00 0.00 C ATOM 114 C ILE A 8 1.891 18.921 6.268 1.00 0.00 C ATOM 115 O ILE A 8 2.079 17.942 5.545 1.00 0.00 O ATOM 116 CB ILE A 8 3.672 20.440 7.129 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.652 21.536 6.706 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.438 19.139 7.376 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.447 22.009 7.925 1.00 0.00 C ATOM 0 H ILE A 8 1.917 22.095 6.642 1.00 0.00 H new ATOM 0 HA ILE A 8 3.151 20.162 5.058 1.00 0.00 H new ATOM 0 HB ILE A 8 3.163 20.739 8.045 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.330 21.157 5.941 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.110 22.373 6.265 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.172 19.293 8.167 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.740 18.357 7.676 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.948 18.838 6.461 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.145 22.790 7.623 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.762 22.405 8.675 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.001 21.170 8.346 1.00 0.00 H new ATOM 131 N THR A 9 1.044 18.913 7.292 1.00 0.00 N ATOM 132 CA THR A 9 0.274 17.721 7.621 1.00 0.00 C ATOM 133 C THR A 9 -0.600 17.307 6.442 1.00 0.00 C ATOM 134 O THR A 9 -0.667 16.130 6.090 1.00 0.00 O ATOM 135 CB THR A 9 -0.608 17.993 8.844 1.00 0.00 C ATOM 136 OG1 THR A 9 0.212 18.370 9.942 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.394 16.731 9.201 1.00 0.00 C ATOM 0 H THR A 9 0.875 19.712 7.903 1.00 0.00 H new ATOM 0 HA THR A 9 0.968 16.911 7.846 1.00 0.00 H new ATOM 0 HB THR A 9 -1.306 18.799 8.617 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.350 18.546 10.725 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.021 16.927 10.071 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.023 16.443 8.358 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.700 15.922 9.428 1.00 0.00 H new ATOM 145 N LEU A 10 -1.264 18.283 5.836 1.00 0.00 N ATOM 146 CA LEU A 10 -2.133 18.008 4.698 1.00 0.00 C ATOM 147 C LEU A 10 -1.345 17.360 3.566 1.00 0.00 C ATOM 148 O LEU A 10 -1.791 16.381 2.968 1.00 0.00 O ATOM 149 CB LEU A 10 -2.771 19.311 4.205 1.00 0.00 C ATOM 150 CG LEU A 10 -4.222 19.398 4.692 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.072 18.327 3.998 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.267 19.182 6.209 1.00 0.00 C ATOM 0 H LEU A 10 -1.219 19.264 6.110 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.915 17.319 5.017 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.203 20.166 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.741 19.352 3.116 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.621 20.383 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.102 18.395 4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.045 18.484 2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.674 17.339 4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.299 19.244 6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.862 18.199 6.449 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.672 19.950 6.704 1.00 0.00 H new ATOM 164 N THR A 11 -0.171 17.908 3.280 1.00 0.00 N ATOM 165 CA THR A 11 0.668 17.371 2.220 1.00 0.00 C ATOM 166 C THR A 11 1.037 15.922 2.518 1.00 0.00 C ATOM 167 O THR A 11 0.822 15.033 1.696 1.00 0.00 O ATOM 168 CB THR A 11 1.940 18.210 2.087 1.00 0.00 C ATOM 169 OG1 THR A 11 1.589 19.551 1.776 1.00 0.00 O ATOM 170 CG2 THR A 11 2.820 17.638 0.972 1.00 0.00 C ATOM 0 H THR A 11 0.218 18.717 3.763 1.00 0.00 H new ATOM 0 HA THR A 11 0.112 17.408 1.283 1.00 0.00 H new ATOM 0 HB THR A 11 2.491 18.186 3.027 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.195 19.978 2.565 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.726 18.238 0.879 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.089 16.609 1.212 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.273 17.659 0.030 1.00 0.00 H new ATOM 178 N VAL A 12 1.592 15.691 3.702 1.00 0.00 N ATOM 179 CA VAL A 12 1.985 14.347 4.098 1.00 0.00 C ATOM 180 C VAL A 12 0.774 13.420 4.121 1.00 0.00 C ATOM 181 O VAL A 12 0.895 12.217 3.932 1.00 0.00 O ATOM 182 CB VAL A 12 2.630 14.377 5.487 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.924 12.949 5.951 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.937 15.171 5.429 1.00 0.00 C ATOM 0 H VAL A 12 1.778 16.412 4.399 1.00 0.00 H new ATOM 0 HA VAL A 12 2.705 13.972 3.371 1.00 0.00 H new ATOM 0 HB VAL A 12 1.945 14.852 6.189 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.383 12.975 6.939 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.994 12.383 5.997 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.605 12.471 5.247 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.395 15.191 6.418 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.619 14.697 4.723 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.729 16.191 5.104 1.00 0.00 H new ATOM 194 N GLY A 13 -0.397 13.991 4.347 1.00 0.00 N ATOM 195 CA GLY A 13 -1.621 13.204 4.396 1.00 0.00 C ATOM 196 C GLY A 13 -2.004 12.692 3.015 1.00 0.00 C ATOM 197 O GLY A 13 -2.266 11.504 2.830 1.00 0.00 O ATOM 0 H GLY A 13 -0.528 14.991 4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.487 12.361 5.075 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.431 13.812 4.799 1.00 0.00 H new ATOM 201 N PHE A 14 -2.026 13.601 2.053 1.00 0.00 N ATOM 202 CA PHE A 14 -2.374 13.248 0.684 1.00 0.00 C ATOM 203 C PHE A 14 -1.315 12.331 0.098 1.00 0.00 C ATOM 204 O PHE A 14 -1.613 11.469 -0.728 1.00 0.00 O ATOM 205 CB PHE A 14 -2.493 14.511 -0.177 1.00 0.00 C ATOM 206 CG PHE A 14 -2.778 14.119 -1.608 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.057 13.679 -1.972 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.764 14.193 -2.569 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.320 13.314 -3.298 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.027 13.830 -3.894 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.305 13.389 -4.260 1.00 0.00 C ATOM 0 H PHE A 14 -1.808 14.587 2.194 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.334 12.731 0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.291 15.149 0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.570 15.089 -0.124 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.840 13.621 -1.230 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.777 14.531 -2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.306 12.974 -3.579 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.244 13.890 -4.635 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.507 13.107 -5.283 1.00 0.00 H new ATOM 221 N GLY A 15 -0.078 12.522 0.541 1.00 0.00 N ATOM 222 CA GLY A 15 1.026 11.705 0.052 1.00 0.00 C ATOM 223 C GLY A 15 0.973 10.308 0.655 1.00 0.00 C ATOM 224 O GLY A 15 1.253 9.320 -0.021 1.00 0.00 O ATOM 0 H GLY A 15 0.184 13.227 1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.982 11.639 -1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.975 12.179 0.304 1.00 0.00 H new ATOM 228 N ILE A 16 0.607 10.235 1.928 1.00 0.00 N ATOM 229 CA ILE A 16 0.521 8.947 2.609 1.00 0.00 C ATOM 230 C ILE A 16 -0.567 8.085 1.988 1.00 0.00 C ATOM 231 O ILE A 16 -0.410 6.874 1.838 1.00 0.00 O ATOM 232 CB ILE A 16 0.230 9.156 4.096 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.493 9.691 4.788 1.00 0.00 C ATOM 234 CG2 ILE A 16 -0.208 7.831 4.733 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.348 8.529 5.279 1.00 0.00 C ATOM 0 H ILE A 16 0.367 11.041 2.505 1.00 0.00 H new ATOM 0 HA ILE A 16 1.478 8.436 2.499 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.577 9.880 4.214 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.065 10.307 4.094 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.216 10.330 5.627 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.414 7.987 5.792 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.109 7.470 4.238 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.587 7.094 4.623 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.242 8.916 5.768 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.776 7.931 5.988 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.639 7.908 4.432 1.00 0.00 H new ATOM 247 N LEU A 17 -1.663 8.722 1.628 1.00 0.00 N ATOM 248 CA LEU A 17 -2.784 8.007 1.018 1.00 0.00 C ATOM 249 C LEU A 17 -2.407 7.502 -0.369 1.00 0.00 C ATOM 250 O LEU A 17 -2.611 6.331 -0.689 1.00 0.00 O ATOM 251 CB LEU A 17 -4.004 8.926 0.911 1.00 0.00 C ATOM 252 CG LEU A 17 -5.185 8.307 1.667 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.375 9.269 1.639 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.587 6.988 0.998 1.00 0.00 C ATOM 0 H LEU A 17 -1.809 9.725 1.743 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.028 7.155 1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.770 9.907 1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.268 9.075 -0.136 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.892 8.120 2.700 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.213 8.827 2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.094 10.209 2.114 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.666 9.458 0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.427 6.548 1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.877 7.178 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.743 6.298 1.017 1.00 0.00 H new ATOM 266 N ILE A 18 -1.861 8.389 -1.189 1.00 0.00 N ATOM 267 CA ILE A 18 -1.465 8.016 -2.541 1.00 0.00 C ATOM 268 C ILE A 18 -0.507 6.832 -2.512 1.00 0.00 C ATOM 269 O ILE A 18 -0.615 5.913 -3.322 1.00 0.00 O ATOM 270 CB ILE A 18 -0.793 9.203 -3.237 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.819 10.329 -3.433 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.236 8.761 -4.594 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.566 10.147 -4.759 1.00 0.00 C ATOM 0 H ILE A 18 -1.683 9.363 -0.946 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.360 7.731 -3.094 1.00 0.00 H new ATOM 0 HB ILE A 18 0.028 9.568 -2.620 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.529 10.331 -2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.315 11.295 -3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.241 9.609 -5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.497 7.968 -4.446 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.049 8.391 -5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.289 10.953 -4.883 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.854 10.169 -5.584 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.087 9.190 -4.755 1.00 0.00 H new ATOM 285 N PHE A 19 0.429 6.859 -1.569 1.00 0.00 N ATOM 286 CA PHE A 19 1.400 5.781 -1.444 1.00 0.00 C ATOM 287 C PHE A 19 0.709 4.482 -1.047 1.00 0.00 C ATOM 288 O PHE A 19 0.994 3.418 -1.600 1.00 0.00 O ATOM 289 CB PHE A 19 2.450 6.147 -0.393 1.00 0.00 C ATOM 290 CG PHE A 19 3.673 6.710 -1.078 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.530 7.663 -2.094 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.948 6.279 -0.696 1.00 0.00 C ATOM 293 CE1 PHE A 19 4.664 8.184 -2.729 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.081 6.799 -1.330 1.00 0.00 C ATOM 295 CZ PHE A 19 5.939 7.752 -2.347 1.00 0.00 C ATOM 0 H PHE A 19 0.535 7.609 -0.886 1.00 0.00 H new ATOM 0 HA PHE A 19 1.886 5.639 -2.409 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.042 6.878 0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.719 5.266 0.190 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.545 7.996 -2.388 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.057 5.545 0.088 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.555 8.919 -3.513 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.065 6.466 -1.036 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.814 8.153 -2.836 1.00 0.00 H new ATOM 305 N SER A 20 -0.199 4.572 -0.083 1.00 0.00 N ATOM 306 CA SER A 20 -0.920 3.395 0.378 1.00 0.00 C ATOM 307 C SER A 20 -1.793 2.823 -0.732 1.00 0.00 C ATOM 308 O SER A 20 -1.933 1.606 -0.857 1.00 0.00 O ATOM 309 CB SER A 20 -1.790 3.752 1.584 1.00 0.00 C ATOM 310 OG SER A 20 -1.940 2.607 2.413 1.00 0.00 O ATOM 0 H SER A 20 -0.451 5.440 0.390 1.00 0.00 H new ATOM 0 HA SER A 20 -0.189 2.641 0.668 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.333 4.566 2.148 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.766 4.104 1.251 1.00 0.00 H new ATOM 0 HG SER A 20 -2.496 2.834 3.187 1.00 0.00 H new ATOM 316 N LEU A 21 -2.382 3.703 -1.538 1.00 0.00 N ATOM 317 CA LEU A 21 -3.234 3.266 -2.623 1.00 0.00 C ATOM 318 C LEU A 21 -2.432 2.474 -3.648 1.00 0.00 C ATOM 319 O LEU A 21 -2.909 1.477 -4.189 1.00 0.00 O ATOM 320 CB LEU A 21 -3.860 4.493 -3.294 1.00 0.00 C ATOM 321 CG LEU A 21 -4.777 4.048 -4.432 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.906 3.179 -3.880 1.00 0.00 C ATOM 323 CD2 LEU A 21 -5.370 5.273 -5.126 1.00 0.00 C ATOM 0 H LEU A 21 -2.282 4.715 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.016 2.621 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.426 5.070 -2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.078 5.147 -3.679 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.196 3.470 -5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.556 2.865 -4.697 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.484 2.300 -3.394 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.485 3.752 -3.155 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.023 4.951 -5.937 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.945 5.856 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.565 5.887 -5.530 1.00 0.00 H new ATOM 335 N ILE A 22 -1.218 2.933 -3.921 1.00 0.00 N ATOM 336 CA ILE A 22 -0.368 2.263 -4.901 1.00 0.00 C ATOM 337 C ILE A 22 0.066 0.893 -4.396 1.00 0.00 C ATOM 338 O ILE A 22 0.263 -0.034 -5.181 1.00 0.00 O ATOM 339 CB ILE A 22 0.865 3.117 -5.198 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.443 4.374 -5.964 1.00 0.00 C ATOM 341 CG2 ILE A 22 1.852 2.314 -6.048 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.604 5.371 -5.991 1.00 0.00 C ATOM 0 H ILE A 22 -0.802 3.756 -3.485 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.944 2.129 -5.816 1.00 0.00 H new ATOM 0 HB ILE A 22 1.341 3.403 -4.260 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.151 4.112 -6.981 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.428 4.827 -5.489 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.730 2.924 -6.259 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.154 1.418 -5.506 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.376 2.027 -6.986 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.303 6.265 -6.536 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.875 5.642 -4.971 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.463 4.916 -6.485 1.00 0.00 H new ATOM 354 N VAL A 23 0.211 0.774 -3.083 1.00 0.00 N ATOM 355 CA VAL A 23 0.624 -0.488 -2.481 1.00 0.00 C ATOM 356 C VAL A 23 -0.509 -1.506 -2.537 1.00 0.00 C ATOM 357 O VAL A 23 -0.303 -2.658 -2.921 1.00 0.00 O ATOM 358 CB VAL A 23 1.035 -0.258 -1.026 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.486 -1.581 -0.407 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.190 0.745 -0.975 1.00 0.00 C ATOM 0 H VAL A 23 0.050 1.530 -2.418 1.00 0.00 H new ATOM 0 HA VAL A 23 1.473 -0.878 -3.043 1.00 0.00 H new ATOM 0 HB VAL A 23 0.185 0.134 -0.468 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.779 -1.416 0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.666 -2.298 -0.443 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.336 -1.973 -0.966 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.484 0.910 0.062 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.039 0.351 -1.534 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.871 1.689 -1.416 1.00 0.00 H new ATOM 370 N THR A 24 -1.706 -1.073 -2.154 1.00 0.00 N ATOM 371 CA THR A 24 -2.866 -1.956 -2.163 1.00 0.00 C ATOM 372 C THR A 24 -3.207 -2.380 -3.588 1.00 0.00 C ATOM 373 O THR A 24 -3.703 -3.482 -3.818 1.00 0.00 O ATOM 374 CB THR A 24 -4.069 -1.250 -1.535 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.760 -0.900 -0.193 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.280 -2.183 -1.555 1.00 0.00 C ATOM 0 H THR A 24 -1.897 -0.123 -1.836 1.00 0.00 H new ATOM 0 HA THR A 24 -2.625 -2.845 -1.580 1.00 0.00 H new ATOM 0 HB THR A 24 -4.300 -0.349 -2.103 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.189 -0.104 -0.186 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.136 -1.678 -1.107 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.515 -2.452 -2.585 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.053 -3.085 -0.987 1.00 0.00 H new ATOM 384 N TYR A 25 -2.938 -1.495 -4.542 1.00 0.00 N ATOM 385 CA TYR A 25 -3.221 -1.786 -5.943 1.00 0.00 C ATOM 386 C TYR A 25 -2.287 -2.870 -6.471 1.00 0.00 C ATOM 387 O TYR A 25 -2.729 -3.850 -7.068 1.00 0.00 O ATOM 388 CB TYR A 25 -3.058 -0.519 -6.782 1.00 0.00 C ATOM 389 CG TYR A 25 -3.442 -0.807 -8.214 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.783 -1.034 -8.546 1.00 0.00 C ATOM 391 CD2 TYR A 25 -2.459 -0.847 -9.210 1.00 0.00 C ATOM 392 CE1 TYR A 25 -5.141 -1.303 -9.872 1.00 0.00 C ATOM 393 CE2 TYR A 25 -2.816 -1.116 -10.536 1.00 0.00 C ATOM 394 CZ TYR A 25 -4.157 -1.344 -10.867 1.00 0.00 C ATOM 395 OH TYR A 25 -4.509 -1.609 -12.175 1.00 0.00 O ATOM 0 H TYR A 25 -2.527 -0.577 -4.373 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.248 -2.143 -6.017 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.684 0.278 -6.380 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.027 -0.169 -6.735 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.542 -1.002 -7.778 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.425 -0.670 -8.955 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.176 -1.479 -10.127 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.057 -1.148 -11.304 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.707 -1.600 -12.738 1.00 0.00 H new ATOM 405 N CYS A 26 -0.989 -2.682 -6.252 1.00 0.00 N ATOM 406 CA CYS A 26 -0.004 -3.650 -6.716 1.00 0.00 C ATOM 407 C CYS A 26 -0.302 -5.031 -6.142 1.00 0.00 C ATOM 408 O CYS A 26 -0.067 -6.048 -6.793 1.00 0.00 O ATOM 409 CB CYS A 26 1.397 -3.207 -6.293 1.00 0.00 C ATOM 410 SG CYS A 26 1.736 -1.565 -6.973 1.00 0.00 S ATOM 0 H CYS A 26 -0.599 -1.877 -5.762 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.054 -3.704 -7.803 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.471 -3.185 -5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.140 -3.921 -6.649 1.00 0.00 H new ATOM 0 HG CYS A 26 1.138 -0.664 -6.251 1.00 0.00 H new ATOM 416 N ILE A 27 -0.823 -5.061 -4.920 1.00 0.00 N ATOM 417 CA ILE A 27 -1.150 -6.326 -4.273 1.00 0.00 C ATOM 418 C ILE A 27 -2.348 -6.979 -4.956 1.00 0.00 C ATOM 419 O ILE A 27 -2.346 -8.179 -5.222 1.00 0.00 O ATOM 420 CB ILE A 27 -1.461 -6.092 -2.795 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.166 -5.749 -2.051 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.073 -7.356 -2.188 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.502 -5.133 -0.693 1.00 0.00 C ATOM 0 H ILE A 27 -1.026 -4.232 -4.362 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.291 -6.992 -4.358 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.168 -5.268 -2.703 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.436 -6.647 -1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.430 -5.052 -2.640 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.293 -7.184 -1.134 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.994 -7.603 -2.715 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.368 -8.182 -2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.420 -4.890 -0.166 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.086 -4.225 -0.840 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.080 -5.845 -0.104 1.00 0.00 H new ATOM 435 N ASN A 28 -3.371 -6.176 -5.238 1.00 0.00 N ATOM 436 CA ASN A 28 -4.571 -6.685 -5.890 1.00 0.00 C ATOM 437 C ASN A 28 -4.231 -7.252 -7.265 1.00 0.00 C ATOM 438 O ASN A 28 -4.945 -8.108 -7.788 1.00 0.00 O ATOM 439 CB ASN A 28 -5.600 -5.565 -6.037 1.00 0.00 C ATOM 440 CG ASN A 28 -6.163 -5.189 -4.669 1.00 0.00 C ATOM 441 OD1 ASN A 28 -5.431 -5.365 -3.604 1.00 0.00 O flip ATOM 442 ND2 ASN A 28 -7.298 -4.725 -4.570 1.00 0.00 N flip ATOM 0 H ASN A 28 -3.392 -5.178 -5.027 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.989 -7.481 -5.274 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.137 -4.694 -6.501 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.407 -5.886 -6.696 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.868 -4.589 -5.405 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.669 -4.477 -3.653 1.00 0.00 H new ATOM 449 N ALA A 29 -3.138 -6.768 -7.843 1.00 0.00 N ATOM 450 CA ALA A 29 -2.711 -7.232 -9.159 1.00 0.00 C ATOM 451 C ALA A 29 -1.891 -8.512 -9.040 1.00 0.00 C ATOM 452 O ALA A 29 -2.057 -9.446 -9.824 1.00 0.00 O ATOM 453 CB ALA A 29 -1.879 -6.150 -9.850 1.00 0.00 C ATOM 0 H ALA A 29 -2.535 -6.060 -7.425 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.600 -7.441 -9.754 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.564 -6.504 -10.832 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.479 -5.248 -9.965 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.000 -5.926 -9.246 1.00 0.00 H new ATOM 459 N LYS A 30 -1.008 -8.551 -8.052 1.00 0.00 N ATOM 460 CA LYS A 30 -0.171 -9.724 -7.837 1.00 0.00 C ATOM 461 C LYS A 30 -1.016 -10.912 -7.387 1.00 0.00 C ATOM 462 O LYS A 30 -0.593 -12.063 -7.485 1.00 0.00 O ATOM 463 CB LYS A 30 0.888 -9.421 -6.776 1.00 0.00 C ATOM 464 CG LYS A 30 1.892 -8.407 -7.329 1.00 0.00 C ATOM 465 CD LYS A 30 2.563 -7.663 -6.170 1.00 0.00 C ATOM 466 CE LYS A 30 4.024 -7.379 -6.524 1.00 0.00 C ATOM 467 NZ LYS A 30 4.107 -6.872 -7.922 1.00 0.00 N ATOM 0 H LYS A 30 -0.853 -7.790 -7.391 1.00 0.00 H new ATOM 0 HA LYS A 30 0.317 -9.975 -8.779 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.414 -9.026 -5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.402 -10.338 -6.489 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.644 -8.916 -7.931 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.385 -7.699 -7.984 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.038 -6.729 -5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.508 -8.260 -5.260 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.440 -6.645 -5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.618 -8.287 -6.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.940 -6.256 -8.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.192 -7.675 -8.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.248 -6.330 -8.146 1.00 0.00 H new ATOM 481 N ALA A 31 -2.215 -10.625 -6.892 1.00 0.00 N ATOM 482 CA ALA A 31 -3.110 -11.679 -6.428 1.00 0.00 C ATOM 483 C ALA A 31 -3.613 -12.516 -7.599 1.00 0.00 C ATOM 484 O ALA A 31 -4.229 -13.564 -7.405 1.00 0.00 O ATOM 485 CB ALA A 31 -4.297 -11.065 -5.684 1.00 0.00 C ATOM 0 H ALA A 31 -2.588 -9.680 -6.802 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.554 -12.328 -5.751 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.961 -11.858 -5.341 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.935 -10.498 -4.826 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.842 -10.400 -6.354 1.00 0.00 H new ATOM 491 N ASP A 32 -3.344 -12.046 -8.812 1.00 0.00 N ATOM 492 CA ASP A 32 -3.773 -12.757 -10.010 1.00 0.00 C ATOM 493 C ASP A 32 -2.813 -13.892 -10.335 1.00 0.00 C ATOM 494 O ASP A 32 -3.104 -14.745 -11.173 1.00 0.00 O ATOM 495 CB ASP A 32 -3.848 -11.790 -11.193 1.00 0.00 C ATOM 496 CG ASP A 32 -4.955 -10.767 -10.962 1.00 0.00 C ATOM 497 OD1 ASP A 32 -4.855 -10.022 -10.001 1.00 0.00 O ATOM 498 OD2 ASP A 32 -5.886 -10.743 -11.749 1.00 0.00 O ATOM 0 H ASP A 32 -2.834 -11.181 -8.991 1.00 0.00 H new ATOM 0 HA ASP A 32 -4.761 -13.179 -9.824 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -2.892 -11.281 -11.319 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.038 -12.342 -12.113 1.00 0.00 H new ATOM 503 N VAL A 33 -1.669 -13.899 -9.665 1.00 0.00 N ATOM 504 CA VAL A 33 -0.672 -14.939 -9.887 1.00 0.00 C ATOM 505 C VAL A 33 -0.913 -16.113 -8.944 1.00 0.00 C ATOM 506 O VAL A 33 -0.403 -17.211 -9.159 1.00 0.00 O ATOM 507 CB VAL A 33 0.735 -14.374 -9.662 1.00 0.00 C ATOM 508 CG1 VAL A 33 1.775 -15.476 -9.884 1.00 0.00 C ATOM 509 CG2 VAL A 33 0.988 -13.233 -10.651 1.00 0.00 C ATOM 0 H VAL A 33 -1.408 -13.202 -8.968 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.757 -15.289 -10.916 1.00 0.00 H new ATOM 0 HB VAL A 33 0.815 -14.001 -8.641 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.774 -15.071 -9.723 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.597 -16.291 -9.183 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.695 -15.851 -10.904 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.988 -12.830 -10.493 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.906 -13.610 -11.670 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.250 -12.446 -10.495 1.00 0.00 H new ATOM 519 N LEU A 34 -1.697 -15.876 -7.896 1.00 0.00 N ATOM 520 CA LEU A 34 -1.993 -16.927 -6.929 1.00 0.00 C ATOM 521 C LEU A 34 -3.315 -17.599 -7.251 1.00 0.00 C ATOM 522 O LEU A 34 -3.380 -18.812 -7.454 1.00 0.00 O ATOM 523 CB LEU A 34 -2.052 -16.331 -5.519 1.00 0.00 C ATOM 524 CG LEU A 34 -0.634 -16.005 -5.034 1.00 0.00 C ATOM 525 CD1 LEU A 34 0.032 -15.018 -5.994 1.00 0.00 C ATOM 526 CD2 LEU A 34 -0.710 -15.378 -3.642 1.00 0.00 C ATOM 0 H LEU A 34 -2.134 -14.976 -7.696 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.201 -17.674 -6.980 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.662 -15.428 -5.521 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.527 -17.035 -4.836 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.047 -16.923 -4.998 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.039 -14.792 -5.643 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.086 -15.459 -6.989 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.553 -14.099 -6.035 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.296 -15.144 -3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.300 -14.463 -3.687 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.180 -16.079 -2.952 1.00 0.00 H new ATOM 538 N PHE A 35 -4.361 -16.798 -7.303 1.00 0.00 N ATOM 539 CA PHE A 35 -5.691 -17.316 -7.609 1.00 0.00 C ATOM 540 C PHE A 35 -5.921 -17.397 -9.111 1.00 0.00 C ATOM 541 O PHE A 35 -7.027 -17.704 -9.553 1.00 0.00 O ATOM 542 CB PHE A 35 -6.768 -16.427 -6.996 1.00 0.00 C ATOM 543 CG PHE A 35 -6.889 -16.714 -5.522 1.00 0.00 C ATOM 544 CD1 PHE A 35 -7.740 -17.731 -5.072 1.00 0.00 C ATOM 545 CD2 PHE A 35 -6.144 -15.966 -4.601 1.00 0.00 C ATOM 546 CE1 PHE A 35 -7.846 -18.000 -3.702 1.00 0.00 C ATOM 547 CE2 PHE A 35 -6.251 -16.235 -3.232 1.00 0.00 C ATOM 548 CZ PHE A 35 -7.102 -17.252 -2.781 1.00 0.00 C ATOM 0 H PHE A 35 -4.323 -15.792 -7.139 1.00 0.00 H new ATOM 0 HA PHE A 35 -5.752 -18.318 -7.184 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.518 -15.378 -7.152 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.723 -16.604 -7.490 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.315 -18.308 -5.782 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -5.487 -15.182 -4.948 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.502 -18.785 -3.355 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.677 -15.658 -2.522 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.184 -17.459 -1.724 1.00 0.00 H new ATOM 558 N ILE A 36 -4.869 -17.121 -9.873 1.00 0.00 N ATOM 559 CA ILE A 36 -4.925 -17.152 -11.328 1.00 0.00 C ATOM 560 C ILE A 36 -5.967 -16.179 -11.850 1.00 0.00 C ATOM 561 O ILE A 36 -5.643 -15.168 -12.475 1.00 0.00 O ATOM 562 CB ILE A 36 -5.246 -18.567 -11.798 1.00 0.00 C ATOM 563 CG1 ILE A 36 -4.141 -19.518 -11.332 1.00 0.00 C ATOM 564 CG2 ILE A 36 -5.334 -18.592 -13.325 1.00 0.00 C ATOM 565 CD1 ILE A 36 -4.770 -20.826 -10.847 1.00 0.00 C ATOM 0 H ILE A 36 -3.954 -16.870 -9.499 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.954 -16.851 -11.721 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.200 -18.883 -11.377 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.447 -19.716 -12.149 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.565 -19.059 -10.529 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.563 -19.604 -13.660 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.120 -17.913 -13.655 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.381 -18.277 -13.750 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.985 -21.506 -10.514 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.446 -20.619 -10.018 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.327 -21.286 -11.663 1.00 0.00 H new ATOM 577 N ALA A 37 -7.215 -16.498 -11.587 1.00 0.00 N ATOM 578 CA ALA A 37 -8.323 -15.657 -12.025 1.00 0.00 C ATOM 579 C ALA A 37 -8.793 -14.741 -10.891 1.00 0.00 C ATOM 580 O ALA A 37 -8.543 -15.013 -9.716 1.00 0.00 O ATOM 581 CB ALA A 37 -9.493 -16.525 -12.494 1.00 0.00 C ATOM 0 H ALA A 37 -7.495 -17.333 -11.072 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.972 -15.041 -12.853 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -10.314 -15.885 -12.818 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.171 -17.151 -13.326 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -9.829 -17.158 -11.672 1.00 0.00 H new ATOM 587 N PRO A 38 -9.469 -13.671 -11.228 1.00 0.00 N ATOM 588 CA PRO A 38 -9.989 -12.693 -10.228 1.00 0.00 C ATOM 589 C PRO A 38 -11.075 -13.300 -9.344 1.00 0.00 C ATOM 590 O PRO A 38 -11.753 -14.248 -9.743 1.00 0.00 O ATOM 591 CB PRO A 38 -10.556 -11.555 -11.082 1.00 0.00 C ATOM 592 CG PRO A 38 -10.834 -12.163 -12.418 1.00 0.00 C ATOM 593 CD PRO A 38 -9.809 -13.276 -12.604 1.00 0.00 C ATOM 0 HA PRO A 38 -9.211 -12.364 -9.540 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.465 -11.147 -10.639 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.844 -10.733 -11.164 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.849 -12.558 -12.462 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.747 -11.419 -13.209 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -10.223 -14.111 -13.170 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.932 -12.926 -13.148 1.00 0.00 H new ATOM 601 N ARG A 39 -11.235 -12.744 -8.144 1.00 0.00 N ATOM 602 CA ARG A 39 -12.242 -13.235 -7.206 1.00 0.00 C ATOM 603 C ARG A 39 -13.336 -12.195 -7.004 1.00 0.00 C ATOM 604 O ARG A 39 -13.087 -10.993 -7.083 1.00 0.00 O ATOM 605 CB ARG A 39 -11.593 -13.561 -5.861 1.00 0.00 C ATOM 606 CG ARG A 39 -10.434 -12.597 -5.609 1.00 0.00 C ATOM 607 CD ARG A 39 -10.213 -12.447 -4.103 1.00 0.00 C ATOM 608 NE ARG A 39 -8.911 -11.847 -3.838 1.00 0.00 N ATOM 609 CZ ARG A 39 -8.400 -11.824 -2.611 1.00 0.00 C ATOM 610 NH1 ARG A 39 -9.066 -12.348 -1.618 1.00 0.00 N ATOM 611 NH2 ARG A 39 -7.233 -11.281 -2.400 1.00 0.00 N ATOM 0 H ARG A 39 -10.684 -11.958 -7.800 1.00 0.00 H new ATOM 0 HA ARG A 39 -12.686 -14.139 -7.622 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.329 -13.480 -5.061 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -11.232 -14.589 -5.859 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.527 -12.970 -6.085 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.651 -11.626 -6.054 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.000 -11.828 -3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.276 -13.422 -3.621 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.382 -11.437 -4.608 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.978 -12.775 -1.784 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.675 -12.331 -0.676 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.712 -10.874 -3.177 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.841 -11.264 -1.458 1.00 0.00 H new ATOM 625 N GLU A 40 -14.550 -12.667 -6.744 1.00 0.00 N ATOM 626 CA GLU A 40 -15.676 -11.770 -6.537 1.00 0.00 C ATOM 627 C GLU A 40 -15.425 -10.860 -5.335 1.00 0.00 C ATOM 628 O GLU A 40 -14.687 -11.224 -4.419 1.00 0.00 O ATOM 629 CB GLU A 40 -16.949 -12.581 -6.305 1.00 0.00 C ATOM 630 CG GLU A 40 -17.604 -12.892 -7.651 1.00 0.00 C ATOM 631 CD GLU A 40 -18.763 -13.862 -7.456 1.00 0.00 C ATOM 632 OE1 GLU A 40 -19.480 -13.714 -6.481 1.00 0.00 O ATOM 633 OE2 GLU A 40 -18.915 -14.745 -8.285 1.00 0.00 O ATOM 0 H GLU A 40 -14.777 -13.659 -6.672 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.793 -11.152 -7.427 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -16.713 -13.507 -5.780 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -17.639 -12.023 -5.672 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -17.963 -11.971 -8.111 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -16.869 -13.323 -8.331 1.00 0.00 H new ATOM 640 N PRO A 41 -16.026 -9.696 -5.317 1.00 0.00 N ATOM 641 CA PRO A 41 -15.867 -8.726 -4.192 1.00 0.00 C ATOM 642 C PRO A 41 -16.477 -9.246 -2.891 1.00 0.00 C ATOM 643 O PRO A 41 -15.768 -9.527 -1.925 1.00 0.00 O ATOM 644 CB PRO A 41 -16.609 -7.478 -4.681 1.00 0.00 C ATOM 645 CG PRO A 41 -17.576 -7.969 -5.703 1.00 0.00 C ATOM 646 CD PRO A 41 -16.919 -9.171 -6.363 1.00 0.00 C ATOM 0 HA PRO A 41 -14.819 -8.541 -3.958 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -17.124 -6.980 -3.860 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -15.918 -6.753 -5.110 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -18.523 -8.248 -5.241 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -17.795 -7.193 -6.437 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -17.656 -9.913 -6.670 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -16.365 -8.884 -7.257 1.00 0.00 H new ATOM 654 N GLY A 42 -17.799 -9.367 -2.871 1.00 0.00 N ATOM 655 CA GLY A 42 -18.493 -9.848 -1.681 1.00 0.00 C ATOM 656 C GLY A 42 -18.077 -9.051 -0.450 1.00 0.00 C ATOM 657 O GLY A 42 -18.176 -9.533 0.678 1.00 0.00 O ATOM 0 H GLY A 42 -18.408 -9.141 -3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -19.570 -9.766 -1.825 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -18.271 -10.904 -1.528 1.00 0.00 H new ATOM 661 N ALA A 43 -17.612 -7.825 -0.675 1.00 0.00 N ATOM 662 CA ALA A 43 -17.182 -6.968 0.425 1.00 0.00 C ATOM 663 C ALA A 43 -16.247 -7.728 1.360 1.00 0.00 C ATOM 664 O ALA A 43 -15.991 -7.294 2.484 1.00 0.00 O ATOM 665 CB ALA A 43 -18.399 -6.472 1.208 1.00 0.00 C ATOM 0 H ALA A 43 -17.524 -7.406 -1.601 1.00 0.00 H new ATOM 0 HA ALA A 43 -16.647 -6.114 0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -18.069 -5.833 2.027 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.051 -5.904 0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -18.945 -7.325 1.611 1.00 0.00 H new ATOM 671 N VAL A 44 -15.740 -8.863 0.889 1.00 0.00 N ATOM 672 CA VAL A 44 -14.836 -9.675 1.692 1.00 0.00 C ATOM 673 C VAL A 44 -13.589 -8.878 2.058 1.00 0.00 C ATOM 674 O VAL A 44 -12.948 -8.278 1.195 1.00 0.00 O ATOM 675 CB VAL A 44 -14.432 -10.931 0.915 1.00 0.00 C ATOM 676 CG1 VAL A 44 -13.394 -11.717 1.719 1.00 0.00 C ATOM 677 CG2 VAL A 44 -15.664 -11.809 0.687 1.00 0.00 C ATOM 0 H VAL A 44 -15.939 -9.238 -0.038 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.352 -9.966 2.607 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.007 -10.640 -0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.106 -12.611 1.166 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -12.515 -11.094 1.885 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -13.820 -12.006 2.680 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.376 -12.703 0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.088 -12.098 1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.407 -11.252 0.116 1.00 0.00 H new ATOM 687 N SER A 45 -13.250 -8.874 3.344 1.00 0.00 N ATOM 688 CA SER A 45 -12.078 -8.144 3.813 1.00 0.00 C ATOM 689 C SER A 45 -10.838 -9.026 3.743 1.00 0.00 C ATOM 690 O SER A 45 -10.862 -10.178 4.177 1.00 0.00 O ATOM 691 CB SER A 45 -12.293 -7.682 5.252 1.00 0.00 C ATOM 692 OG SER A 45 -11.081 -7.135 5.754 1.00 0.00 O ATOM 0 H SER A 45 -13.766 -9.364 4.075 1.00 0.00 H new ATOM 0 HA SER A 45 -11.932 -7.276 3.170 1.00 0.00 H new ATOM 0 HB2 SER A 45 -13.087 -6.936 5.292 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.612 -8.520 5.872 1.00 0.00 H new ATOM 0 HG SER A 45 -11.215 -6.836 6.678 1.00 0.00 H new ATOM 698 N TYR A 46 -9.756 -8.476 3.200 1.00 0.00 N ATOM 699 CA TYR A 46 -8.505 -9.216 3.080 1.00 0.00 C ATOM 700 C TYR A 46 -8.772 -10.670 2.701 1.00 0.00 C ATOM 701 O TYR A 46 -8.479 -11.535 3.509 1.00 0.00 O ATOM 702 CB TYR A 46 -7.737 -9.162 4.403 1.00 0.00 C ATOM 703 CG TYR A 46 -7.448 -7.721 4.765 1.00 0.00 C ATOM 704 CD1 TYR A 46 -6.635 -6.942 3.933 1.00 0.00 C ATOM 705 CD2 TYR A 46 -7.991 -7.167 5.931 1.00 0.00 C ATOM 706 CE1 TYR A 46 -6.367 -5.608 4.267 1.00 0.00 C ATOM 707 CE2 TYR A 46 -7.722 -5.835 6.265 1.00 0.00 C ATOM 708 CZ TYR A 46 -6.911 -5.055 5.432 1.00 0.00 C ATOM 709 OH TYR A 46 -6.648 -3.741 5.761 1.00 0.00 O ATOM 710 OXT TYR A 46 -9.269 -10.895 1.609 1.00 0.00 O ATOM 0 H TYR A 46 -9.720 -7.523 2.837 1.00 0.00 H new ATOM 0 HA TYR A 46 -7.907 -8.754 2.294 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.320 -9.636 5.193 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -6.804 -9.720 4.317 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.215 -7.369 3.034 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -8.618 -7.768 6.573 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.740 -5.006 3.625 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -8.140 -5.409 7.165 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.103 -3.516 6.599 1.00 0.00 H new TER 720 TYR A 46