USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -3.56! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -63:sc= 0.306 USER MOD Single : A 12 THR OG1 : rot -92:sc= 1.27 USER MOD Single : A 15 GLN : amide:sc= -1.32 X(o=-1.3,f=-1.3) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 96:sc= 1.09 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 61:sc= 1.2 USER MOD Single : A 31 SER OG : rot 167:sc= 1.2 USER MOD Single : A 38 HIS : no HD1:sc= -0.992 K(o=-0.99,f=-0.046) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -26.907 5.164 -9.969 1.00 0.00 N ATOM 2 CA ALA A 1 -27.848 4.622 -8.954 1.00 0.00 C ATOM 3 C ALA A 1 -27.108 3.799 -7.904 1.00 0.00 C ATOM 4 O ALA A 1 -27.437 2.637 -7.665 1.00 0.00 O ATOM 5 CB ALA A 1 -28.921 3.780 -9.628 1.00 0.00 C ATOM 0 H1 ALA A 1 -27.436 5.720 -10.671 1.00 0.00 H new ATOM 0 H2 ALA A 1 -26.206 5.774 -9.502 1.00 0.00 H new ATOM 0 H3 ALA A 1 -26.420 4.378 -10.445 1.00 0.00 H new ATOM 0 HA ALA A 1 -28.324 5.462 -8.449 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -29.604 3.389 -8.874 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -29.476 4.396 -10.335 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -28.453 2.951 -10.159 1.00 0.00 H new ATOM 11 N ASP A 2 -26.105 4.410 -7.281 1.00 0.00 N ATOM 12 CA ASP A 2 -25.318 3.735 -6.256 1.00 0.00 C ATOM 13 C ASP A 2 -25.004 4.679 -5.100 1.00 0.00 C ATOM 14 O ASP A 2 -25.472 5.819 -5.073 1.00 0.00 O ATOM 15 CB ASP A 2 -24.018 3.195 -6.857 1.00 0.00 C ATOM 16 CG ASP A 2 -23.152 4.290 -7.451 1.00 0.00 C ATOM 17 OD1 ASP A 2 -23.565 5.468 -7.398 1.00 0.00 O ATOM 18 OD2 ASP A 2 -22.064 3.969 -7.970 1.00 0.00 O ATOM 0 H ASP A 2 -25.819 5.371 -7.468 1.00 0.00 H new ATOM 0 HA ASP A 2 -25.906 2.902 -5.870 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -23.455 2.670 -6.085 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -24.255 2.465 -7.630 1.00 0.00 H new ATOM 23 N LYS A 3 -24.212 4.200 -4.147 1.00 0.00 N ATOM 24 CA LYS A 3 -23.837 5.004 -2.989 1.00 0.00 C ATOM 25 C LYS A 3 -22.324 5.015 -2.797 1.00 0.00 C ATOM 26 O LYS A 3 -21.632 4.071 -3.180 1.00 0.00 O ATOM 27 CB LYS A 3 -24.520 4.471 -1.732 1.00 0.00 C ATOM 28 CG LYS A 3 -24.170 5.254 -0.477 1.00 0.00 C ATOM 29 CD LYS A 3 -25.092 4.900 0.674 1.00 0.00 C ATOM 30 CE LYS A 3 -26.535 5.252 0.348 1.00 0.00 C ATOM 31 NZ LYS A 3 -27.448 4.970 1.489 1.00 0.00 N ATOM 0 H LYS A 3 -23.817 3.259 -4.153 1.00 0.00 H new ATOM 0 HA LYS A 3 -24.167 6.028 -3.167 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -25.600 4.494 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -24.240 3.427 -1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -23.138 5.048 -0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -24.237 6.322 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -25.015 3.835 0.892 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -24.779 5.432 1.572 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -26.600 6.307 0.084 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -26.859 4.684 -0.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -28.422 5.224 1.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -27.406 3.958 1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -27.155 5.531 2.315 1.00 0.00 H new ATOM 45 N SER A 4 -21.817 6.089 -2.200 1.00 0.00 N ATOM 46 CA SER A 4 -20.386 6.224 -1.954 1.00 0.00 C ATOM 47 C SER A 4 -20.118 7.227 -0.835 1.00 0.00 C ATOM 48 O SER A 4 -19.357 8.180 -1.009 1.00 0.00 O ATOM 49 CB SER A 4 -19.664 6.653 -3.234 1.00 0.00 C ATOM 50 OG SER A 4 -20.154 7.895 -3.707 1.00 0.00 O ATOM 0 H SER A 4 -22.376 6.879 -1.878 1.00 0.00 H new ATOM 0 HA SER A 4 -20.002 5.253 -1.642 1.00 0.00 H new ATOM 0 HB2 SER A 4 -18.594 6.731 -3.042 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.796 5.891 -4.002 1.00 0.00 H new ATOM 0 HG SER A 4 -19.675 8.146 -4.524 1.00 0.00 H new ATOM 56 N ASP A 5 -20.750 7.002 0.314 1.00 0.00 N ATOM 57 CA ASP A 5 -20.590 7.872 1.480 1.00 0.00 C ATOM 58 C ASP A 5 -20.653 9.352 1.113 1.00 0.00 C ATOM 59 O ASP A 5 -19.794 10.136 1.518 1.00 0.00 O ATOM 60 CB ASP A 5 -19.274 7.561 2.201 1.00 0.00 C ATOM 61 CG ASP A 5 -18.062 7.711 1.302 1.00 0.00 C ATOM 62 OD1 ASP A 5 -17.829 8.829 0.799 1.00 0.00 O ATOM 63 OD2 ASP A 5 -17.345 6.708 1.101 1.00 0.00 O ATOM 0 H ASP A 5 -21.384 6.217 0.465 1.00 0.00 H new ATOM 0 HA ASP A 5 -21.426 7.668 2.149 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.169 8.225 3.059 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -19.309 6.543 2.589 1.00 0.00 H new ATOM 68 N LEU A 6 -21.690 9.740 0.374 1.00 0.00 N ATOM 69 CA LEU A 6 -21.868 11.139 -0.004 1.00 0.00 C ATOM 70 C LEU A 6 -22.380 11.961 1.179 1.00 0.00 C ATOM 71 O LEU A 6 -23.251 12.816 1.016 1.00 0.00 O ATOM 72 CB LEU A 6 -22.839 11.278 -1.180 1.00 0.00 C ATOM 73 CG LEU A 6 -22.345 10.718 -2.514 1.00 0.00 C ATOM 74 CD1 LEU A 6 -21.038 11.382 -2.920 1.00 0.00 C ATOM 75 CD2 LEU A 6 -22.177 9.212 -2.432 1.00 0.00 C ATOM 0 H LEU A 6 -22.414 9.111 0.028 1.00 0.00 H new ATOM 0 HA LEU A 6 -20.893 11.519 -0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -23.771 10.777 -0.919 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -23.071 12.335 -1.313 1.00 0.00 H new ATOM 0 HG LEU A 6 -23.092 10.937 -3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -20.701 10.971 -3.872 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -21.192 12.456 -3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.283 11.195 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -21.825 8.832 -3.391 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -21.451 8.969 -1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -23.135 8.752 -2.189 1.00 0.00 H new ATOM 87 N GLY A 7 -21.840 11.705 2.368 1.00 0.00 N ATOM 88 CA GLY A 7 -22.266 12.438 3.539 1.00 0.00 C ATOM 89 C GLY A 7 -21.897 13.895 3.446 1.00 0.00 C ATOM 90 O GLY A 7 -22.382 14.611 2.569 1.00 0.00 O ATOM 0 H GLY A 7 -21.118 11.005 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -23.345 12.342 3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.809 12.002 4.428 1.00 0.00 H new ATOM 94 N TYR A 8 -21.029 14.339 4.338 1.00 0.00 N ATOM 95 CA TYR A 8 -20.593 15.721 4.330 1.00 0.00 C ATOM 96 C TYR A 8 -19.684 15.991 3.135 1.00 0.00 C ATOM 97 O TYR A 8 -19.406 17.143 2.808 1.00 0.00 O ATOM 98 CB TYR A 8 -19.867 16.063 5.632 1.00 0.00 C ATOM 99 CG TYR A 8 -19.391 17.496 5.704 1.00 0.00 C ATOM 100 CD1 TYR A 8 -20.290 18.553 5.624 1.00 0.00 C ATOM 101 CD2 TYR A 8 -18.041 17.793 5.850 1.00 0.00 C ATOM 102 CE1 TYR A 8 -19.858 19.864 5.688 1.00 0.00 C ATOM 103 CE2 TYR A 8 -17.602 19.102 5.915 1.00 0.00 C ATOM 104 CZ TYR A 8 -18.513 20.134 5.834 1.00 0.00 C ATOM 105 OH TYR A 8 -18.080 21.438 5.899 1.00 0.00 O ATOM 0 H TYR A 8 -20.615 13.765 5.073 1.00 0.00 H new ATOM 0 HA TYR A 8 -21.476 16.355 4.246 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -20.534 15.869 6.472 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -19.010 15.399 5.745 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -21.344 18.346 5.510 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -17.324 16.988 5.914 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -20.570 20.674 5.624 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -16.549 19.316 6.029 1.00 0.00 H new ATOM 0 HH TYR A 8 -17.106 21.454 6.003 1.00 0.00 H new ATOM 115 N THR A 9 -19.219 14.914 2.498 1.00 0.00 N ATOM 116 CA THR A 9 -18.331 14.997 1.339 1.00 0.00 C ATOM 117 C THR A 9 -16.930 15.463 1.738 1.00 0.00 C ATOM 118 O THR A 9 -15.982 15.324 0.965 1.00 0.00 O ATOM 119 CB THR A 9 -18.910 15.916 0.254 1.00 0.00 C ATOM 120 OG1 THR A 9 -18.815 17.281 0.629 1.00 0.00 O ATOM 121 CG2 THR A 9 -20.363 15.621 -0.065 1.00 0.00 C ATOM 0 H THR A 9 -19.449 13.959 2.773 1.00 0.00 H new ATOM 0 HA THR A 9 -18.250 13.991 0.927 1.00 0.00 H new ATOM 0 HB THR A 9 -18.310 15.719 -0.634 1.00 0.00 H new ATOM 0 HG1 THR A 9 -19.351 17.437 1.435 1.00 0.00 H new ATOM 0 HG21 THR A 9 -20.712 16.305 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 9 -20.457 14.594 -0.419 1.00 0.00 H new ATOM 0 HG23 THR A 9 -20.966 15.752 0.833 1.00 0.00 H new ATOM 129 N GLY A 10 -16.797 15.997 2.950 1.00 0.00 N ATOM 130 CA GLY A 10 -15.501 16.447 3.420 1.00 0.00 C ATOM 131 C GLY A 10 -14.562 15.286 3.683 1.00 0.00 C ATOM 132 O GLY A 10 -13.346 15.463 3.761 1.00 0.00 O ATOM 0 H GLY A 10 -17.562 16.125 3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -15.057 17.113 2.680 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.627 17.026 4.335 1.00 0.00 H new ATOM 136 N LEU A 11 -15.134 14.095 3.822 1.00 0.00 N ATOM 137 CA LEU A 11 -14.359 12.888 4.082 1.00 0.00 C ATOM 138 C LEU A 11 -13.381 12.597 2.944 1.00 0.00 C ATOM 139 O LEU A 11 -12.418 11.847 3.118 1.00 0.00 O ATOM 140 CB LEU A 11 -15.304 11.701 4.290 1.00 0.00 C ATOM 141 CG LEU A 11 -16.322 11.473 3.169 1.00 0.00 C ATOM 142 CD1 LEU A 11 -15.630 11.003 1.899 1.00 0.00 C ATOM 143 CD2 LEU A 11 -17.383 10.475 3.609 1.00 0.00 C ATOM 0 H LEU A 11 -16.140 13.940 3.758 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.773 13.046 4.988 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.706 10.797 4.405 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -15.844 11.847 5.225 1.00 0.00 H new ATOM 0 HG LEU A 11 -16.813 12.422 2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -16.373 10.847 1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.913 11.758 1.575 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -15.107 10.067 2.095 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -18.098 10.324 2.801 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -16.909 9.525 3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -17.903 10.860 4.487 1.00 0.00 H new ATOM 155 N THR A 12 -13.634 13.189 1.780 1.00 0.00 N ATOM 156 CA THR A 12 -12.782 12.991 0.613 1.00 0.00 C ATOM 157 C THR A 12 -11.423 13.663 0.786 1.00 0.00 C ATOM 158 O THR A 12 -10.386 13.094 0.442 1.00 0.00 O ATOM 159 CB THR A 12 -13.465 13.545 -0.634 1.00 0.00 C ATOM 160 OG1 THR A 12 -13.848 14.894 -0.437 1.00 0.00 O ATOM 161 CG2 THR A 12 -14.697 12.769 -1.042 1.00 0.00 C ATOM 0 H THR A 12 -14.426 13.812 1.620 1.00 0.00 H new ATOM 0 HA THR A 12 -12.621 11.919 0.503 1.00 0.00 H new ATOM 0 HB THR A 12 -12.726 13.456 -1.430 1.00 0.00 H new ATOM 0 HG1 THR A 12 -14.767 14.927 -0.097 1.00 0.00 H new ATOM 0 HG21 THR A 12 -15.131 13.218 -1.935 1.00 0.00 H new ATOM 0 HG22 THR A 12 -14.423 11.735 -1.253 1.00 0.00 H new ATOM 0 HG23 THR A 12 -15.427 12.793 -0.233 1.00 0.00 H new ATOM 169 N ASP A 13 -11.437 14.878 1.308 1.00 0.00 N ATOM 170 CA ASP A 13 -10.209 15.634 1.519 1.00 0.00 C ATOM 171 C ASP A 13 -9.334 14.969 2.570 1.00 0.00 C ATOM 172 O ASP A 13 -8.114 14.890 2.423 1.00 0.00 O ATOM 173 CB ASP A 13 -10.534 17.067 1.940 1.00 0.00 C ATOM 174 CG ASP A 13 -11.350 17.803 0.895 1.00 0.00 C ATOM 175 OD1 ASP A 13 -12.467 17.342 0.580 1.00 0.00 O ATOM 176 OD2 ASP A 13 -10.872 18.842 0.393 1.00 0.00 O ATOM 0 H ASP A 13 -12.286 15.365 1.595 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.660 15.655 0.578 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -11.083 17.051 2.881 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.606 17.609 2.121 1.00 0.00 H new ATOM 181 N GLU A 14 -9.967 14.495 3.635 1.00 0.00 N ATOM 182 CA GLU A 14 -9.246 13.840 4.718 1.00 0.00 C ATOM 183 C GLU A 14 -8.648 12.524 4.260 1.00 0.00 C ATOM 184 O GLU A 14 -7.508 12.197 4.590 1.00 0.00 O ATOM 185 CB GLU A 14 -10.163 13.610 5.921 1.00 0.00 C ATOM 186 CG GLU A 14 -11.342 12.704 5.623 1.00 0.00 C ATOM 187 CD GLU A 14 -12.230 12.478 6.833 1.00 0.00 C ATOM 188 OE1 GLU A 14 -11.929 13.043 7.905 1.00 0.00 O ATOM 189 OE2 GLU A 14 -13.227 11.737 6.706 1.00 0.00 O ATOM 0 H GLU A 14 -10.976 14.552 3.772 1.00 0.00 H new ATOM 0 HA GLU A 14 -8.433 14.500 5.019 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.580 13.177 6.734 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -10.535 14.572 6.273 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.935 13.140 4.819 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -10.974 11.743 5.263 1.00 0.00 H new ATOM 196 N GLN A 15 -9.423 11.772 3.498 1.00 0.00 N ATOM 197 CA GLN A 15 -8.956 10.483 2.994 1.00 0.00 C ATOM 198 C GLN A 15 -7.773 10.669 2.052 1.00 0.00 C ATOM 199 O GLN A 15 -6.783 9.942 2.127 1.00 0.00 O ATOM 200 CB GLN A 15 -10.081 9.717 2.292 1.00 0.00 C ATOM 201 CG GLN A 15 -10.660 10.441 1.092 1.00 0.00 C ATOM 202 CD GLN A 15 -11.716 9.625 0.373 1.00 0.00 C ATOM 203 OE1 GLN A 15 -12.736 9.258 0.955 1.00 0.00 O ATOM 204 NE2 GLN A 15 -11.475 9.336 -0.900 1.00 0.00 N ATOM 0 H GLN A 15 -10.370 12.024 3.214 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.631 9.893 3.851 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.702 8.747 1.971 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -10.880 9.525 3.009 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.095 11.386 1.418 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.857 10.683 0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.616 9.661 -1.343 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.149 8.789 -1.435 1.00 0.00 H new ATOM 213 N ALA A 16 -7.884 11.654 1.167 1.00 0.00 N ATOM 214 CA ALA A 16 -6.824 11.945 0.211 1.00 0.00 C ATOM 215 C ALA A 16 -5.532 12.305 0.924 1.00 0.00 C ATOM 216 O ALA A 16 -4.475 11.733 0.658 1.00 0.00 O ATOM 217 CB ALA A 16 -7.248 13.069 -0.723 1.00 0.00 C ATOM 0 H ALA A 16 -8.698 12.264 1.093 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.644 11.048 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.446 13.275 -1.432 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -8.145 12.772 -1.267 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.457 13.966 -0.141 1.00 0.00 H new ATOM 223 N GLN A 17 -5.632 13.259 1.830 1.00 0.00 N ATOM 224 CA GLN A 17 -4.483 13.716 2.599 1.00 0.00 C ATOM 225 C GLN A 17 -3.908 12.585 3.445 1.00 0.00 C ATOM 226 O GLN A 17 -2.695 12.489 3.628 1.00 0.00 O ATOM 227 CB GLN A 17 -4.874 14.893 3.494 1.00 0.00 C ATOM 228 CG GLN A 17 -5.313 16.127 2.721 1.00 0.00 C ATOM 229 CD GLN A 17 -5.721 17.269 3.630 1.00 0.00 C ATOM 230 OE1 GLN A 17 -6.649 17.142 4.428 1.00 0.00 O ATOM 231 NE2 GLN A 17 -5.027 18.395 3.514 1.00 0.00 N ATOM 0 H GLN A 17 -6.504 13.738 2.055 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.717 14.044 1.897 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.683 14.582 4.156 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.026 15.154 4.128 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.499 16.455 2.075 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.150 15.867 2.073 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.265 18.457 2.839 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.256 19.198 4.100 1.00 0.00 H new ATOM 240 N GLU A 18 -4.786 11.731 3.961 1.00 0.00 N ATOM 241 CA GLU A 18 -4.366 10.609 4.789 1.00 0.00 C ATOM 242 C GLU A 18 -3.469 9.665 3.993 1.00 0.00 C ATOM 243 O GLU A 18 -2.380 9.295 4.440 1.00 0.00 O ATOM 244 CB GLU A 18 -5.593 9.859 5.318 1.00 0.00 C ATOM 245 CG GLU A 18 -5.281 8.837 6.403 1.00 0.00 C ATOM 246 CD GLU A 18 -4.415 7.694 5.911 1.00 0.00 C ATOM 247 OE1 GLU A 18 -4.836 6.994 4.965 1.00 0.00 O ATOM 248 OE2 GLU A 18 -3.318 7.497 6.474 1.00 0.00 O ATOM 0 H GLU A 18 -5.794 11.796 3.819 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.796 10.993 5.635 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.306 10.584 5.712 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.081 9.351 4.486 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.777 9.337 7.231 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.215 8.435 6.795 1.00 0.00 H new ATOM 255 N LEU A 19 -3.929 9.286 2.803 1.00 0.00 N ATOM 256 CA LEU A 19 -3.166 8.392 1.943 1.00 0.00 C ATOM 257 C LEU A 19 -1.901 9.082 1.450 1.00 0.00 C ATOM 258 O LEU A 19 -0.816 8.499 1.466 1.00 0.00 O ATOM 259 CB LEU A 19 -4.015 7.944 0.752 1.00 0.00 C ATOM 260 CG LEU A 19 -5.298 7.196 1.117 1.00 0.00 C ATOM 261 CD1 LEU A 19 -6.062 6.802 -0.139 1.00 0.00 C ATOM 262 CD2 LEU A 19 -4.979 5.967 1.955 1.00 0.00 C ATOM 0 H LEU A 19 -4.824 9.584 2.415 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.884 7.514 2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.279 8.822 0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.408 7.303 0.113 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.928 7.861 1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.972 6.271 0.140 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.323 7.698 -0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.439 6.155 -0.756 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.904 5.447 2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.329 5.299 1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.475 6.273 2.872 1.00 0.00 H new ATOM 274 N HIS A 20 -2.043 10.334 1.025 1.00 0.00 N ATOM 275 CA HIS A 20 -0.906 11.108 0.544 1.00 0.00 C ATOM 276 C HIS A 20 0.143 11.240 1.642 1.00 0.00 C ATOM 277 O HIS A 20 1.341 11.113 1.391 1.00 0.00 O ATOM 278 CB HIS A 20 -1.361 12.493 0.082 1.00 0.00 C ATOM 279 CG HIS A 20 -0.248 13.349 -0.438 1.00 0.00 C ATOM 280 ND1 HIS A 20 0.533 12.992 -1.517 1.00 0.00 N ATOM 281 CD2 HIS A 20 0.216 14.551 -0.021 1.00 0.00 C ATOM 282 CE1 HIS A 20 1.429 13.938 -1.741 1.00 0.00 C ATOM 283 NE2 HIS A 20 1.257 14.894 -0.848 1.00 0.00 N ATOM 0 H HIS A 20 -2.933 10.832 1.004 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.464 10.585 -0.304 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.113 12.377 -0.698 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.842 13.005 0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.162 15.131 0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.175 13.930 -2.522 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.808 15.750 -0.783 1.00 0.00 H new ATOM 292 N SER A 21 -0.323 11.489 2.861 1.00 0.00 N ATOM 293 CA SER A 21 0.567 11.631 4.006 1.00 0.00 C ATOM 294 C SER A 21 1.343 10.341 4.248 1.00 0.00 C ATOM 295 O SER A 21 2.545 10.371 4.506 1.00 0.00 O ATOM 296 CB SER A 21 -0.227 12.006 5.258 1.00 0.00 C ATOM 297 OG SER A 21 -0.872 13.257 5.099 1.00 0.00 O ATOM 0 H SER A 21 -1.313 11.597 3.081 1.00 0.00 H new ATOM 0 HA SER A 21 1.277 12.429 3.787 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.969 11.235 5.466 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.442 12.045 6.118 1.00 0.00 H new ATOM 0 HG SER A 21 -1.796 13.114 4.804 1.00 0.00 H new ATOM 303 N VAL A 22 0.651 9.209 4.157 1.00 0.00 N ATOM 304 CA VAL A 22 1.288 7.913 4.362 1.00 0.00 C ATOM 305 C VAL A 22 2.298 7.624 3.264 1.00 0.00 C ATOM 306 O VAL A 22 3.370 7.080 3.526 1.00 0.00 O ATOM 307 CB VAL A 22 0.252 6.772 4.413 1.00 0.00 C ATOM 308 CG1 VAL A 22 0.931 5.438 4.687 1.00 0.00 C ATOM 309 CG2 VAL A 22 -0.808 7.062 5.464 1.00 0.00 C ATOM 0 H VAL A 22 -0.345 9.163 3.944 1.00 0.00 H new ATOM 0 HA VAL A 22 1.802 7.961 5.322 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.236 6.709 3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.181 4.648 4.719 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.649 5.226 3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.450 5.484 5.644 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.531 6.247 5.486 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.335 7.155 6.442 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.319 7.993 5.218 1.00 0.00 H new ATOM 319 N TYR A 23 1.965 7.995 2.033 1.00 0.00 N ATOM 320 CA TYR A 23 2.873 7.772 0.920 1.00 0.00 C ATOM 321 C TYR A 23 4.170 8.532 1.158 1.00 0.00 C ATOM 322 O TYR A 23 5.261 7.978 1.023 1.00 0.00 O ATOM 323 CB TYR A 23 2.226 8.218 -0.395 1.00 0.00 C ATOM 324 CG TYR A 23 3.075 7.952 -1.620 1.00 0.00 C ATOM 325 CD1 TYR A 23 4.277 8.620 -1.821 1.00 0.00 C ATOM 326 CD2 TYR A 23 2.674 7.026 -2.576 1.00 0.00 C ATOM 327 CE1 TYR A 23 5.052 8.374 -2.938 1.00 0.00 C ATOM 328 CE2 TYR A 23 3.443 6.776 -3.695 1.00 0.00 C ATOM 329 CZ TYR A 23 4.632 7.453 -3.872 1.00 0.00 C ATOM 330 OH TYR A 23 5.401 7.205 -4.986 1.00 0.00 O ATOM 0 H TYR A 23 1.084 8.446 1.785 1.00 0.00 H new ATOM 0 HA TYR A 23 3.093 6.707 0.848 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.270 7.706 -0.510 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.011 9.285 -0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.611 9.343 -1.092 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.745 6.493 -2.441 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.984 8.902 -3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.115 6.054 -4.428 1.00 0.00 H new ATOM 0 HH TYR A 23 4.962 6.528 -5.542 1.00 0.00 H new ATOM 340 N MET A 24 4.042 9.800 1.540 1.00 0.00 N ATOM 341 CA MET A 24 5.207 10.626 1.827 1.00 0.00 C ATOM 342 C MET A 24 5.872 10.182 3.115 1.00 0.00 C ATOM 343 O MET A 24 7.086 9.988 3.169 1.00 0.00 O ATOM 344 CB MET A 24 4.823 12.105 1.902 1.00 0.00 C ATOM 345 CG MET A 24 5.998 13.024 2.193 1.00 0.00 C ATOM 346 SD MET A 24 5.518 14.760 2.281 1.00 0.00 S ATOM 347 CE MET A 24 7.096 15.531 2.629 1.00 0.00 C ATOM 0 H MET A 24 3.147 10.274 1.657 1.00 0.00 H new ATOM 0 HA MET A 24 5.919 10.502 1.011 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.366 12.401 0.958 1.00 0.00 H new ATOM 0 HB3 MET A 24 4.068 12.237 2.677 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.459 12.730 3.136 1.00 0.00 H new ATOM 0 HG3 MET A 24 6.753 12.899 1.417 1.00 0.00 H new ATOM 0 HE1 MET A 24 6.963 16.610 2.712 1.00 0.00 H new ATOM 0 HE2 MET A 24 7.493 15.141 3.566 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.794 15.313 1.821 1.00 0.00 H new ATOM 357 N SER A 25 5.061 9.993 4.142 1.00 0.00 N ATOM 358 CA SER A 25 5.557 9.536 5.429 1.00 0.00 C ATOM 359 C SER A 25 6.295 8.223 5.241 1.00 0.00 C ATOM 360 O SER A 25 7.285 7.942 5.917 1.00 0.00 O ATOM 361 CB SER A 25 4.405 9.361 6.421 1.00 0.00 C ATOM 362 OG SER A 25 3.742 10.591 6.658 1.00 0.00 O ATOM 0 H SER A 25 4.054 10.149 4.109 1.00 0.00 H new ATOM 0 HA SER A 25 6.240 10.283 5.835 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.695 8.631 6.033 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.788 8.964 7.361 1.00 0.00 H new ATOM 0 HG SER A 25 3.364 10.926 5.818 1.00 0.00 H new ATOM 368 N GLY A 26 5.794 7.421 4.308 1.00 0.00 N ATOM 369 CA GLY A 26 6.405 6.133 4.028 1.00 0.00 C ATOM 370 C GLY A 26 6.963 6.047 2.621 1.00 0.00 C ATOM 371 O GLY A 26 6.812 5.027 1.948 1.00 0.00 O ATOM 0 H GLY A 26 4.975 7.639 3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.206 5.951 4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.665 5.345 4.171 1.00 0.00 H new ATOM 375 N LEU A 27 7.608 7.120 2.173 1.00 0.00 N ATOM 376 CA LEU A 27 8.185 7.160 0.833 1.00 0.00 C ATOM 377 C LEU A 27 9.200 6.036 0.635 1.00 0.00 C ATOM 378 O LEU A 27 9.472 5.627 -0.493 1.00 0.00 O ATOM 379 CB LEU A 27 8.853 8.514 0.567 1.00 0.00 C ATOM 380 CG LEU A 27 10.174 8.762 1.307 1.00 0.00 C ATOM 381 CD1 LEU A 27 10.790 10.080 0.867 1.00 0.00 C ATOM 382 CD2 LEU A 27 9.963 8.755 2.814 1.00 0.00 C ATOM 0 H LEU A 27 7.744 7.972 2.717 1.00 0.00 H new ATOM 0 HA LEU A 27 7.370 7.021 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.035 8.604 -0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.152 9.304 0.838 1.00 0.00 H new ATOM 0 HG LEU A 27 10.860 7.953 1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.726 10.240 1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.985 10.051 -0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.101 10.895 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.914 8.933 3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.257 9.540 3.086 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.566 7.787 3.121 1.00 0.00 H new ATOM 394 N TRP A 28 9.760 5.544 1.736 1.00 0.00 N ATOM 395 CA TRP A 28 10.747 4.472 1.675 1.00 0.00 C ATOM 396 C TRP A 28 10.097 3.109 1.913 1.00 0.00 C ATOM 397 O TRP A 28 10.787 2.120 2.164 1.00 0.00 O ATOM 398 CB TRP A 28 11.848 4.713 2.710 1.00 0.00 C ATOM 399 CG TRP A 28 12.956 3.706 2.651 1.00 0.00 C ATOM 400 CD1 TRP A 28 13.777 3.453 1.590 1.00 0.00 C ATOM 401 CD2 TRP A 28 13.364 2.818 3.697 1.00 0.00 C ATOM 402 NE1 TRP A 28 14.672 2.461 1.913 1.00 0.00 N ATOM 403 CE2 TRP A 28 14.439 2.055 3.200 1.00 0.00 C ATOM 404 CE3 TRP A 28 12.926 2.593 5.006 1.00 0.00 C ATOM 405 CZ2 TRP A 28 15.080 1.085 3.967 1.00 0.00 C ATOM 406 CZ3 TRP A 28 13.564 1.630 5.765 1.00 0.00 C ATOM 407 CH2 TRP A 28 14.631 0.887 5.244 1.00 0.00 C ATOM 0 H TRP A 28 9.548 5.870 2.679 1.00 0.00 H new ATOM 0 HA TRP A 28 11.184 4.471 0.676 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.265 5.709 2.560 1.00 0.00 H new ATOM 0 HB3 TRP A 28 11.408 4.699 3.707 1.00 0.00 H new ATOM 0 HD1 TRP A 28 13.730 3.958 0.637 1.00 0.00 H new ATOM 0 HE1 TRP A 28 15.392 2.088 1.295 1.00 0.00 H new ATOM 0 HE3 TRP A 28 12.104 3.161 5.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 15.902 0.510 3.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 13.234 1.447 6.777 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.109 0.142 5.863 1.00 0.00 H new ATOM 418 N LEU A 29 8.770 3.060 1.831 1.00 0.00 N ATOM 419 CA LEU A 29 8.038 1.815 2.038 1.00 0.00 C ATOM 420 C LEU A 29 8.329 0.819 0.919 1.00 0.00 C ATOM 421 O LEU A 29 8.339 -0.392 1.140 1.00 0.00 O ATOM 422 CB LEU A 29 6.534 2.087 2.114 1.00 0.00 C ATOM 423 CG LEU A 29 5.661 0.847 2.326 1.00 0.00 C ATOM 424 CD1 LEU A 29 6.005 0.166 3.643 1.00 0.00 C ATOM 425 CD2 LEU A 29 4.187 1.222 2.286 1.00 0.00 C ATOM 0 H LEU A 29 8.181 3.867 1.623 1.00 0.00 H new ATOM 0 HA LEU A 29 8.370 1.382 2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.348 2.787 2.928 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.222 2.579 1.193 1.00 0.00 H new ATOM 0 HG LEU A 29 5.860 0.144 1.517 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.373 -0.713 3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.052 -0.138 3.633 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.837 0.860 4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.580 0.329 2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.974 1.944 3.074 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.949 1.661 1.317 1.00 0.00 H new ATOM 437 N PHE A 30 8.561 1.338 -0.281 1.00 0.00 N ATOM 438 CA PHE A 30 8.850 0.496 -1.438 1.00 0.00 C ATOM 439 C PHE A 30 10.087 -0.363 -1.198 1.00 0.00 C ATOM 440 O PHE A 30 10.141 -1.520 -1.615 1.00 0.00 O ATOM 441 CB PHE A 30 9.049 1.360 -2.687 1.00 0.00 C ATOM 442 CG PHE A 30 7.841 2.173 -3.082 1.00 0.00 C ATOM 443 CD1 PHE A 30 6.652 2.088 -2.369 1.00 0.00 C ATOM 444 CD2 PHE A 30 7.901 3.025 -4.173 1.00 0.00 C ATOM 445 CE1 PHE A 30 5.550 2.836 -2.740 1.00 0.00 C ATOM 446 CE2 PHE A 30 6.801 3.775 -4.547 1.00 0.00 C ATOM 447 CZ PHE A 30 5.625 3.681 -3.829 1.00 0.00 C ATOM 0 H PHE A 30 8.555 2.339 -0.479 1.00 0.00 H new ATOM 0 HA PHE A 30 7.998 -0.166 -1.592 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.887 2.036 -2.516 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.325 0.714 -3.520 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.588 1.430 -1.515 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.818 3.104 -4.738 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.631 2.759 -2.178 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.862 4.434 -5.400 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.766 4.267 -4.119 1.00 0.00 H new ATOM 457 N SER A 31 11.079 0.212 -0.529 1.00 0.00 N ATOM 458 CA SER A 31 12.320 -0.498 -0.238 1.00 0.00 C ATOM 459 C SER A 31 12.064 -1.723 0.634 1.00 0.00 C ATOM 460 O SER A 31 12.637 -2.790 0.408 1.00 0.00 O ATOM 461 CB SER A 31 13.314 0.436 0.454 1.00 0.00 C ATOM 462 OG SER A 31 13.628 1.546 -0.368 1.00 0.00 O ATOM 0 H SER A 31 11.049 1.169 -0.177 1.00 0.00 H new ATOM 0 HA SER A 31 12.743 -0.836 -1.184 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.894 0.785 1.397 1.00 0.00 H new ATOM 0 HB3 SER A 31 14.225 -0.112 0.695 1.00 0.00 H new ATOM 0 HG SER A 31 14.093 2.226 0.164 1.00 0.00 H new ATOM 468 N ALA A 32 11.180 -1.573 1.616 1.00 0.00 N ATOM 469 CA ALA A 32 10.831 -2.680 2.500 1.00 0.00 C ATOM 470 C ALA A 32 10.069 -3.715 1.705 1.00 0.00 C ATOM 471 O ALA A 32 10.270 -4.921 1.842 1.00 0.00 O ATOM 472 CB ALA A 32 10.005 -2.186 3.679 1.00 0.00 C ATOM 0 H ALA A 32 10.694 -0.699 1.819 1.00 0.00 H new ATOM 0 HA ALA A 32 11.740 -3.128 2.902 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.755 -3.027 4.326 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.580 -1.452 4.244 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.088 -1.725 3.313 1.00 0.00 H new ATOM 478 N VAL A 33 9.204 -3.200 0.852 1.00 0.00 N ATOM 479 CA VAL A 33 8.387 -4.002 -0.028 1.00 0.00 C ATOM 480 C VAL A 33 9.257 -4.820 -0.982 1.00 0.00 C ATOM 481 O VAL A 33 8.990 -5.996 -1.235 1.00 0.00 O ATOM 482 CB VAL A 33 7.458 -3.070 -0.824 1.00 0.00 C ATOM 483 CG1 VAL A 33 6.877 -3.767 -2.049 1.00 0.00 C ATOM 484 CG2 VAL A 33 6.343 -2.549 0.071 1.00 0.00 C ATOM 0 H VAL A 33 9.050 -2.197 0.752 1.00 0.00 H new ATOM 0 HA VAL A 33 7.796 -4.700 0.565 1.00 0.00 H new ATOM 0 HB VAL A 33 8.053 -2.228 -1.177 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.226 -3.077 -2.586 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.687 -4.086 -2.705 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.302 -4.637 -1.734 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.692 -1.890 -0.504 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.762 -3.388 0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.774 -1.995 0.905 1.00 0.00 H new ATOM 494 N ALA A 34 10.295 -4.182 -1.513 1.00 0.00 N ATOM 495 CA ALA A 34 11.208 -4.833 -2.444 1.00 0.00 C ATOM 496 C ALA A 34 12.006 -5.945 -1.769 1.00 0.00 C ATOM 497 O ALA A 34 12.108 -7.053 -2.295 1.00 0.00 O ATOM 498 CB ALA A 34 12.149 -3.809 -3.060 1.00 0.00 C ATOM 0 H ALA A 34 10.525 -3.209 -1.312 1.00 0.00 H new ATOM 0 HA ALA A 34 10.608 -5.289 -3.232 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.826 -4.308 -3.754 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.569 -3.058 -3.596 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.728 -3.326 -2.272 1.00 0.00 H new ATOM 504 N ILE A 35 12.581 -5.642 -0.608 1.00 0.00 N ATOM 505 CA ILE A 35 13.379 -6.621 0.122 1.00 0.00 C ATOM 506 C ILE A 35 12.523 -7.781 0.609 1.00 0.00 C ATOM 507 O ILE A 35 12.857 -8.948 0.398 1.00 0.00 O ATOM 508 CB ILE A 35 14.102 -5.979 1.325 1.00 0.00 C ATOM 509 CG1 ILE A 35 15.026 -6.996 1.998 1.00 0.00 C ATOM 510 CG2 ILE A 35 13.106 -5.415 2.326 1.00 0.00 C ATOM 511 CD1 ILE A 35 15.786 -6.433 3.180 1.00 0.00 C ATOM 0 H ILE A 35 12.509 -4.731 -0.155 1.00 0.00 H new ATOM 0 HA ILE A 35 14.126 -6.999 -0.576 1.00 0.00 H new ATOM 0 HB ILE A 35 14.707 -5.152 0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 35 14.434 -7.849 2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 35 15.739 -7.370 1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 35 13.644 -4.969 3.163 1.00 0.00 H new ATOM 0 HG22 ILE A 35 12.494 -4.654 1.841 1.00 0.00 H new ATOM 0 HG23 ILE A 35 12.465 -6.217 2.693 1.00 0.00 H new ATOM 0 HD11 ILE A 35 16.421 -7.209 3.608 1.00 0.00 H new ATOM 0 HD12 ILE A 35 16.405 -5.599 2.850 1.00 0.00 H new ATOM 0 HD13 ILE A 35 15.080 -6.085 3.934 1.00 0.00 H new ATOM 523 N VAL A 36 11.418 -7.453 1.261 1.00 0.00 N ATOM 524 CA VAL A 36 10.510 -8.471 1.780 1.00 0.00 C ATOM 525 C VAL A 36 9.994 -9.365 0.657 1.00 0.00 C ATOM 526 O VAL A 36 9.990 -10.590 0.778 1.00 0.00 O ATOM 527 CB VAL A 36 9.314 -7.845 2.528 1.00 0.00 C ATOM 528 CG1 VAL A 36 9.798 -7.004 3.698 1.00 0.00 C ATOM 529 CG2 VAL A 36 8.458 -7.013 1.584 1.00 0.00 C ATOM 0 H VAL A 36 11.127 -6.493 1.444 1.00 0.00 H new ATOM 0 HA VAL A 36 11.082 -9.073 2.487 1.00 0.00 H new ATOM 0 HB VAL A 36 8.696 -8.653 2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 36 8.941 -6.571 4.214 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.358 -7.632 4.390 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.442 -6.205 3.330 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.622 -6.583 2.135 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.061 -6.212 1.156 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.077 -7.647 0.784 1.00 0.00 H new ATOM 539 N ALA A 37 9.567 -8.746 -0.439 1.00 0.00 N ATOM 540 CA ALA A 37 9.057 -9.486 -1.586 1.00 0.00 C ATOM 541 C ALA A 37 10.130 -10.405 -2.160 1.00 0.00 C ATOM 542 O ALA A 37 9.859 -11.554 -2.504 1.00 0.00 O ATOM 543 CB ALA A 37 8.554 -8.525 -2.652 1.00 0.00 C ATOM 0 H ALA A 37 9.564 -7.733 -0.556 1.00 0.00 H new ATOM 0 HA ALA A 37 8.224 -10.105 -1.252 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.176 -9.091 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.753 -7.911 -2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.372 -7.883 -2.978 1.00 0.00 H new ATOM 549 N HIS A 38 11.352 -9.886 -2.260 1.00 0.00 N ATOM 550 CA HIS A 38 12.471 -10.653 -2.792 1.00 0.00 C ATOM 551 C HIS A 38 12.698 -11.918 -1.970 1.00 0.00 C ATOM 552 O HIS A 38 12.896 -13.002 -2.518 1.00 0.00 O ATOM 553 CB HIS A 38 13.742 -9.800 -2.798 1.00 0.00 C ATOM 554 CG HIS A 38 14.926 -10.483 -3.410 1.00 0.00 C ATOM 555 ND1 HIS A 38 16.180 -9.912 -3.461 1.00 0.00 N ATOM 556 CD2 HIS A 38 15.042 -11.694 -4.006 1.00 0.00 C ATOM 557 CE1 HIS A 38 17.016 -10.740 -4.060 1.00 0.00 C ATOM 558 NE2 HIS A 38 16.351 -11.828 -4.400 1.00 0.00 N ATOM 0 H HIS A 38 11.590 -8.935 -1.978 1.00 0.00 H new ATOM 0 HA HIS A 38 12.231 -10.942 -3.815 1.00 0.00 H new ATOM 0 HB2 HIS A 38 13.546 -8.876 -3.342 1.00 0.00 H new ATOM 0 HB3 HIS A 38 13.985 -9.520 -1.773 1.00 0.00 H new ATOM 0 HD2 HIS A 38 14.253 -12.418 -4.145 1.00 0.00 H new ATOM 0 HE1 HIS A 38 18.065 -10.558 -4.241 1.00 0.00 H new ATOM 0 HE2 HIS A 38 16.746 -12.638 -4.878 1.00 0.00 H new ATOM 567 N LEU A 39 12.665 -11.773 -0.650 1.00 0.00 N ATOM 568 CA LEU A 39 12.863 -12.906 0.246 1.00 0.00 C ATOM 569 C LEU A 39 11.712 -13.900 0.125 1.00 0.00 C ATOM 570 O LEU A 39 11.928 -15.111 0.037 1.00 0.00 O ATOM 571 CB LEU A 39 12.986 -12.425 1.693 1.00 0.00 C ATOM 572 CG LEU A 39 14.156 -11.477 1.962 1.00 0.00 C ATOM 573 CD1 LEU A 39 14.180 -11.063 3.426 1.00 0.00 C ATOM 574 CD2 LEU A 39 15.471 -12.130 1.570 1.00 0.00 C ATOM 0 H LEU A 39 12.503 -10.884 -0.177 1.00 0.00 H new ATOM 0 HA LEU A 39 13.787 -13.408 -0.041 1.00 0.00 H new ATOM 0 HB2 LEU A 39 12.060 -11.923 1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 39 13.086 -13.295 2.342 1.00 0.00 H new ATOM 0 HG LEU A 39 14.022 -10.582 1.354 1.00 0.00 H new ATOM 0 HD11 LEU A 39 15.019 -10.389 3.600 1.00 0.00 H new ATOM 0 HD12 LEU A 39 13.248 -10.555 3.676 1.00 0.00 H new ATOM 0 HD13 LEU A 39 14.290 -11.948 4.053 1.00 0.00 H new ATOM 0 HD21 LEU A 39 16.292 -11.441 1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 39 15.613 -13.041 2.152 1.00 0.00 H new ATOM 0 HD23 LEU A 39 15.452 -12.377 0.508 1.00 0.00 H new ATOM 586 N ALA A 40 10.487 -13.383 0.117 1.00 0.00 N ATOM 587 CA ALA A 40 9.306 -14.231 0.008 1.00 0.00 C ATOM 588 C ALA A 40 9.369 -15.093 -1.246 1.00 0.00 C ATOM 589 O ALA A 40 9.156 -16.305 -1.188 1.00 0.00 O ATOM 590 CB ALA A 40 8.045 -13.380 0.005 1.00 0.00 C ATOM 0 H ALA A 40 10.287 -12.385 0.184 1.00 0.00 H new ATOM 0 HA ALA A 40 9.280 -14.894 0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.171 -14.026 -0.077 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.989 -12.809 0.932 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.071 -12.695 -0.842 1.00 0.00 H new ATOM 596 N VAL A 41 9.677 -14.468 -2.378 1.00 0.00 N ATOM 597 CA VAL A 41 9.779 -15.198 -3.631 1.00 0.00 C ATOM 598 C VAL A 41 10.912 -16.208 -3.566 1.00 0.00 C ATOM 599 O VAL A 41 10.793 -17.325 -4.070 1.00 0.00 O ATOM 600 CB VAL A 41 9.985 -14.256 -4.835 1.00 0.00 C ATOM 601 CG1 VAL A 41 11.266 -13.451 -4.679 1.00 0.00 C ATOM 602 CG2 VAL A 41 9.995 -15.043 -6.137 1.00 0.00 C ATOM 0 H VAL A 41 9.858 -13.467 -2.451 1.00 0.00 H new ATOM 0 HA VAL A 41 8.834 -15.721 -3.776 1.00 0.00 H new ATOM 0 HB VAL A 41 9.150 -13.557 -4.867 1.00 0.00 H new ATOM 0 HG11 VAL A 41 11.390 -12.794 -5.540 1.00 0.00 H new ATOM 0 HG12 VAL A 41 11.211 -12.852 -3.770 1.00 0.00 H new ATOM 0 HG13 VAL A 41 12.117 -14.130 -4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 41 10.141 -14.360 -6.974 1.00 0.00 H new ATOM 0 HG22 VAL A 41 10.806 -15.771 -6.116 1.00 0.00 H new ATOM 0 HG23 VAL A 41 9.044 -15.563 -6.255 1.00 0.00 H new ATOM 612 N TYR A 42 12.005 -15.817 -2.922 1.00 0.00 N ATOM 613 CA TYR A 42 13.149 -16.701 -2.768 1.00 0.00 C ATOM 614 C TYR A 42 12.722 -17.960 -2.020 1.00 0.00 C ATOM 615 O TYR A 42 13.267 -19.043 -2.235 1.00 0.00 O ATOM 616 CB TYR A 42 14.274 -15.991 -2.007 1.00 0.00 C ATOM 617 CG TYR A 42 15.581 -16.759 -1.961 1.00 0.00 C ATOM 618 CD1 TYR A 42 15.772 -17.914 -2.715 1.00 0.00 C ATOM 619 CD2 TYR A 42 16.631 -16.319 -1.165 1.00 0.00 C ATOM 620 CE1 TYR A 42 16.968 -18.606 -2.672 1.00 0.00 C ATOM 621 CE2 TYR A 42 17.830 -17.006 -1.118 1.00 0.00 C ATOM 622 CZ TYR A 42 17.993 -18.147 -1.873 1.00 0.00 C ATOM 623 OH TYR A 42 19.185 -18.834 -1.828 1.00 0.00 O ATOM 0 H TYR A 42 12.121 -14.896 -2.500 1.00 0.00 H new ATOM 0 HA TYR A 42 13.522 -16.976 -3.755 1.00 0.00 H new ATOM 0 HB2 TYR A 42 14.453 -15.021 -2.470 1.00 0.00 H new ATOM 0 HB3 TYR A 42 13.942 -15.801 -0.986 1.00 0.00 H new ATOM 0 HD1 TYR A 42 14.972 -18.275 -3.344 1.00 0.00 H new ATOM 0 HD2 TYR A 42 16.509 -15.424 -0.572 1.00 0.00 H new ATOM 0 HE1 TYR A 42 17.098 -19.502 -3.261 1.00 0.00 H new ATOM 0 HE2 TYR A 42 18.635 -16.650 -0.492 1.00 0.00 H new ATOM 0 HH TYR A 42 19.802 -18.378 -1.218 1.00 0.00 H new ATOM 633 N ILE A 43 11.733 -17.805 -1.142 1.00 0.00 N ATOM 634 CA ILE A 43 11.221 -18.927 -0.362 1.00 0.00 C ATOM 635 C ILE A 43 10.300 -19.806 -1.206 1.00 0.00 C ATOM 636 O ILE A 43 10.330 -21.032 -1.100 1.00 0.00 O ATOM 637 CB ILE A 43 10.461 -18.446 0.895 1.00 0.00 C ATOM 638 CG1 ILE A 43 11.407 -17.687 1.827 1.00 0.00 C ATOM 639 CG2 ILE A 43 9.830 -19.624 1.626 1.00 0.00 C ATOM 640 CD1 ILE A 43 12.564 -18.524 2.326 1.00 0.00 C ATOM 0 H ILE A 43 11.272 -16.915 -0.954 1.00 0.00 H new ATOM 0 HA ILE A 43 12.084 -19.512 -0.044 1.00 0.00 H new ATOM 0 HB ILE A 43 9.664 -17.772 0.579 1.00 0.00 H new ATOM 0 HG12 ILE A 43 11.799 -16.816 1.302 1.00 0.00 H new ATOM 0 HG13 ILE A 43 10.842 -17.317 2.682 1.00 0.00 H new ATOM 0 HG21 ILE A 43 9.300 -19.263 2.508 1.00 0.00 H new ATOM 0 HG22 ILE A 43 9.129 -20.130 0.963 1.00 0.00 H new ATOM 0 HG23 ILE A 43 10.609 -20.322 1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 43 13.193 -17.921 2.981 1.00 0.00 H new ATOM 0 HD12 ILE A 43 12.181 -19.382 2.879 1.00 0.00 H new ATOM 0 HD13 ILE A 43 13.153 -18.873 1.478 1.00 0.00 H new ATOM 652 N TRP A 44 9.479 -19.171 -2.036 1.00 0.00 N ATOM 653 CA TRP A 44 8.547 -19.900 -2.891 1.00 0.00 C ATOM 654 C TRP A 44 9.221 -20.387 -4.173 1.00 0.00 C ATOM 655 O TRP A 44 8.682 -21.240 -4.877 1.00 0.00 O ATOM 656 CB TRP A 44 7.342 -19.024 -3.238 1.00 0.00 C ATOM 657 CG TRP A 44 6.532 -18.627 -2.041 1.00 0.00 C ATOM 658 CD1 TRP A 44 5.969 -19.462 -1.120 1.00 0.00 C ATOM 659 CD2 TRP A 44 6.183 -17.296 -1.643 1.00 0.00 C ATOM 660 NE1 TRP A 44 5.299 -18.732 -0.169 1.00 0.00 N ATOM 661 CE2 TRP A 44 5.415 -17.400 -0.469 1.00 0.00 C ATOM 662 CE3 TRP A 44 6.448 -16.026 -2.164 1.00 0.00 C ATOM 663 CZ2 TRP A 44 4.910 -16.283 0.193 1.00 0.00 C ATOM 664 CZ3 TRP A 44 5.947 -14.919 -1.507 1.00 0.00 C ATOM 665 CH2 TRP A 44 5.185 -15.053 -0.339 1.00 0.00 C ATOM 0 H TRP A 44 9.439 -18.157 -2.135 1.00 0.00 H new ATOM 0 HA TRP A 44 8.209 -20.774 -2.334 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.690 -18.125 -3.747 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.702 -19.560 -3.939 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.040 -20.540 -1.137 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.797 -19.118 0.630 1.00 0.00 H new ATOM 0 HE3 TRP A 44 7.034 -15.912 -3.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.323 -16.384 1.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 6.146 -13.933 -1.901 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.807 -14.168 0.151 1.00 0.00 H new ATOM 676 N ARG A 45 10.399 -19.845 -4.476 1.00 0.00 N ATOM 677 CA ARG A 45 11.127 -20.238 -5.679 1.00 0.00 C ATOM 678 C ARG A 45 11.386 -21.746 -5.689 1.00 0.00 C ATOM 679 O ARG A 45 11.045 -22.431 -6.653 1.00 0.00 O ATOM 680 CB ARG A 45 12.448 -19.468 -5.782 1.00 0.00 C ATOM 681 CG ARG A 45 13.260 -19.789 -7.030 1.00 0.00 C ATOM 682 CD ARG A 45 12.609 -19.233 -8.289 1.00 0.00 C ATOM 683 NE ARG A 45 11.369 -19.926 -8.629 1.00 0.00 N ATOM 684 CZ ARG A 45 11.313 -21.193 -9.034 1.00 0.00 C ATOM 685 NH1 ARG A 45 12.427 -21.903 -9.174 1.00 0.00 N ATOM 686 NH2 ARG A 45 10.141 -21.750 -9.309 1.00 0.00 N ATOM 0 H ARG A 45 10.866 -19.138 -3.909 1.00 0.00 H new ATOM 0 HA ARG A 45 10.512 -19.991 -6.545 1.00 0.00 H new ATOM 0 HB2 ARG A 45 12.235 -18.399 -5.765 1.00 0.00 H new ATOM 0 HB3 ARG A 45 13.053 -19.686 -4.902 1.00 0.00 H new ATOM 0 HG2 ARG A 45 14.263 -19.375 -6.927 1.00 0.00 H new ATOM 0 HG3 ARG A 45 13.369 -20.869 -7.124 1.00 0.00 H new ATOM 0 HD2 ARG A 45 12.402 -18.172 -8.149 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.307 -19.315 -9.122 1.00 0.00 H new ATOM 0 HE ARG A 45 10.494 -19.408 -8.552 1.00 0.00 H new ATOM 0 HH11 ARG A 45 13.332 -21.478 -8.971 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.378 -22.873 -9.485 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.283 -21.208 -9.210 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.098 -22.721 -9.619 1.00 0.00 H new ATOM 700 N PRO A 46 11.983 -22.292 -4.613 1.00 0.00 N ATOM 701 CA PRO A 46 12.268 -23.727 -4.518 1.00 0.00 C ATOM 702 C PRO A 46 11.032 -24.545 -4.149 1.00 0.00 C ATOM 703 O PRO A 46 11.083 -25.774 -4.100 1.00 0.00 O ATOM 704 CB PRO A 46 13.303 -23.793 -3.399 1.00 0.00 C ATOM 705 CG PRO A 46 12.950 -22.656 -2.504 1.00 0.00 C ATOM 706 CD PRO A 46 12.422 -21.566 -3.402 1.00 0.00 C ATOM 0 HA PRO A 46 12.607 -24.144 -5.466 1.00 0.00 H new ATOM 0 HB2 PRO A 46 13.257 -24.745 -2.870 1.00 0.00 H new ATOM 0 HB3 PRO A 46 14.316 -23.693 -3.788 1.00 0.00 H new ATOM 0 HG2 PRO A 46 12.200 -22.955 -1.771 1.00 0.00 H new ATOM 0 HG3 PRO A 46 13.822 -22.314 -1.946 1.00 0.00 H new ATOM 0 HD2 PRO A 46 11.596 -21.028 -2.936 1.00 0.00 H new ATOM 0 HD3 PRO A 46 13.192 -20.830 -3.633 1.00 0.00 H new ATOM 714 N TRP A 47 9.926 -23.857 -3.886 1.00 0.00 N ATOM 715 CA TRP A 47 8.679 -24.519 -3.517 1.00 0.00 C ATOM 716 C TRP A 47 7.807 -24.748 -4.739 1.00 0.00 C ATOM 717 O TRP A 47 7.189 -25.802 -4.895 1.00 0.00 O ATOM 718 CB TRP A 47 7.922 -23.673 -2.495 1.00 0.00 C ATOM 719 CG TRP A 47 6.659 -24.312 -2.004 1.00 0.00 C ATOM 720 CD1 TRP A 47 5.576 -24.675 -2.753 1.00 0.00 C ATOM 721 CD2 TRP A 47 6.345 -24.662 -0.650 1.00 0.00 C ATOM 722 NE1 TRP A 47 4.610 -25.229 -1.949 1.00 0.00 N ATOM 723 CE2 TRP A 47 5.058 -25.233 -0.654 1.00 0.00 C ATOM 724 CE3 TRP A 47 7.029 -24.548 0.564 1.00 0.00 C ATOM 725 CZ2 TRP A 47 4.443 -25.687 0.509 1.00 0.00 C ATOM 726 CZ3 TRP A 47 6.416 -25.000 1.717 1.00 0.00 C ATOM 727 CH2 TRP A 47 5.134 -25.564 1.683 1.00 0.00 C ATOM 0 H TRP A 47 9.867 -22.839 -3.922 1.00 0.00 H new ATOM 0 HA TRP A 47 8.922 -25.487 -3.078 1.00 0.00 H new ATOM 0 HB2 TRP A 47 8.574 -23.477 -1.644 1.00 0.00 H new ATOM 0 HB3 TRP A 47 7.681 -22.708 -2.942 1.00 0.00 H new ATOM 0 HD1 TRP A 47 5.492 -24.545 -3.822 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.706 -25.580 -2.265 1.00 0.00 H new ATOM 0 HE3 TRP A 47 8.018 -24.115 0.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 3.454 -26.121 0.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 6.934 -24.917 2.661 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.683 -25.908 2.602 1.00 0.00 H new ATOM 738 N PHE A 48 7.766 -23.747 -5.598 1.00 0.00 N ATOM 739 CA PHE A 48 6.972 -23.810 -6.821 1.00 0.00 C ATOM 740 C PHE A 48 5.486 -23.925 -6.499 1.00 0.00 C ATOM 741 O PHE A 48 5.047 -25.030 -6.118 1.00 0.00 O ATOM 742 CB PHE A 48 7.413 -24.994 -7.684 1.00 0.00 C ATOM 743 CG PHE A 48 6.644 -25.123 -8.968 1.00 0.00 C ATOM 744 CD1 PHE A 48 6.656 -24.101 -9.904 1.00 0.00 C ATOM 745 CD2 PHE A 48 5.909 -26.266 -9.239 1.00 0.00 C ATOM 746 CE1 PHE A 48 5.949 -24.216 -11.086 1.00 0.00 C ATOM 747 CE2 PHE A 48 5.200 -26.387 -10.419 1.00 0.00 C ATOM 748 CZ PHE A 48 5.220 -25.362 -11.344 1.00 0.00 C ATOM 749 OXT PHE A 48 4.773 -22.908 -6.628 1.00 0.00 O ATOM 0 H PHE A 48 8.276 -22.872 -5.474 1.00 0.00 H new ATOM 0 HA PHE A 48 7.135 -22.887 -7.377 1.00 0.00 H new ATOM 0 HB2 PHE A 48 8.473 -24.890 -7.914 1.00 0.00 H new ATOM 0 HB3 PHE A 48 7.301 -25.913 -7.109 1.00 0.00 H new ATOM 0 HD1 PHE A 48 7.225 -23.204 -9.707 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.890 -27.071 -8.520 1.00 0.00 H new ATOM 0 HE1 PHE A 48 5.966 -23.412 -11.807 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.630 -27.283 -10.618 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.667 -25.455 -12.267 1.00 0.00 H new TER 759 PHE A 48