USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 13 ASN : amide:sc= -6.42! C(o=-13!,f=-11!) USER MOD Set 1.2: A 17 ASN : amide:sc= -6.88! C(o=-13!,f=-15!) USER MOD Set 2.1: A 10 CYS SG : rot -2:sc= 0.091 USER MOD Set 2.2: A 14 SER OG : rot 62:sc= 1.08 USER MOD Single : A 1 THR N :NH3+ 148:sc= 0.113 (180deg=0.00264) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0644 USER MOD Single : A 7 SER OG : rot 103:sc= 1.26 USER MOD Single : A 8 MET CE :methyl -113:sc= 0 (180deg=-1.31) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.263 USER MOD Single : A 21 TYR OH : rot 149:sc= -1.52! USER MOD Single : A 25 SER OG : rot 171:sc= -1.18 USER MOD Single : A 26 LYS NZ :NH3+ -120:sc= -2.93 (180deg=-5.36!) USER MOD Single : A 30 HIS : no HD1:sc= -5.28! C(o=-5.3!,f=-13!) USER MOD Single : A 34 SER OG : rot 75:sc= 0.834 USER MOD Single : A 35 MET CE :methyl 147:sc= -0.25 (180deg=-1.09) USER MOD Single : A 38 SER OG : rot 81:sc= 0.434 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 15.715 7.273 -6.667 1.00 0.00 N ATOM 2 CA THR A 1 15.083 6.057 -6.094 1.00 0.00 C ATOM 3 C THR A 1 15.684 5.776 -4.711 1.00 0.00 C ATOM 4 O THR A 1 16.470 4.860 -4.536 1.00 0.00 O ATOM 5 CB THR A 1 15.339 4.872 -7.034 1.00 0.00 C ATOM 6 OG1 THR A 1 15.005 5.247 -8.366 1.00 0.00 O ATOM 7 CG2 THR A 1 14.477 3.679 -6.620 1.00 0.00 C ATOM 0 H1 THR A 1 15.761 7.185 -7.702 1.00 0.00 H new ATOM 0 H2 THR A 1 15.150 8.109 -6.415 1.00 0.00 H new ATOM 0 H3 THR A 1 16.677 7.377 -6.285 1.00 0.00 H new ATOM 0 HA THR A 1 14.009 6.207 -5.988 1.00 0.00 H new ATOM 0 HB THR A 1 16.391 4.593 -6.977 1.00 0.00 H new ATOM 0 HG1 THR A 1 15.169 4.492 -8.969 1.00 0.00 H new ATOM 0 HG21 THR A 1 14.666 2.843 -7.293 1.00 0.00 H new ATOM 0 HG22 THR A 1 14.726 3.387 -5.600 1.00 0.00 H new ATOM 0 HG23 THR A 1 13.424 3.956 -6.671 1.00 0.00 H new ATOM 17 N VAL A 2 15.322 6.562 -3.729 1.00 0.00 N ATOM 18 CA VAL A 2 15.870 6.362 -2.354 1.00 0.00 C ATOM 19 C VAL A 2 15.907 4.867 -2.022 1.00 0.00 C ATOM 20 O VAL A 2 16.853 4.378 -1.438 1.00 0.00 O ATOM 21 CB VAL A 2 14.982 7.084 -1.326 1.00 0.00 C ATOM 22 CG1 VAL A 2 15.832 7.518 -0.130 1.00 0.00 C ATOM 23 CG2 VAL A 2 14.340 8.325 -1.958 1.00 0.00 C ATOM 0 H VAL A 2 14.667 7.338 -3.822 1.00 0.00 H new ATOM 0 HA VAL A 2 16.880 6.771 -2.315 1.00 0.00 H new ATOM 0 HB VAL A 2 14.199 6.400 -0.998 1.00 0.00 H new ATOM 0 HG11 VAL A 2 15.202 8.029 0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 2 16.283 6.640 0.334 1.00 0.00 H new ATOM 0 HG13 VAL A 2 16.618 8.194 -0.468 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.714 8.827 -1.220 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.121 9.007 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 2 13.728 8.025 -2.809 1.00 0.00 H new ATOM 33 N PHE A 3 14.880 4.146 -2.381 1.00 0.00 N ATOM 34 CA PHE A 3 14.837 2.683 -2.079 1.00 0.00 C ATOM 35 C PHE A 3 16.150 2.033 -2.529 1.00 0.00 C ATOM 36 O PHE A 3 16.743 1.243 -1.813 1.00 0.00 O ATOM 37 CB PHE A 3 13.627 2.055 -2.807 1.00 0.00 C ATOM 38 CG PHE A 3 14.042 0.848 -3.629 1.00 0.00 C ATOM 39 CD1 PHE A 3 14.597 -0.274 -3.001 1.00 0.00 C ATOM 40 CD2 PHE A 3 13.871 0.857 -5.020 1.00 0.00 C ATOM 41 CE1 PHE A 3 14.980 -1.384 -3.763 1.00 0.00 C ATOM 42 CE2 PHE A 3 14.256 -0.254 -5.780 1.00 0.00 C ATOM 43 CZ PHE A 3 14.811 -1.374 -5.152 1.00 0.00 C ATOM 0 H PHE A 3 14.063 4.508 -2.873 1.00 0.00 H new ATOM 0 HA PHE A 3 14.723 2.518 -1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 3 12.874 1.758 -2.076 1.00 0.00 H new ATOM 0 HB3 PHE A 3 13.165 2.798 -3.457 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.729 -0.283 -1.929 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.442 1.721 -5.506 1.00 0.00 H new ATOM 0 HE1 PHE A 3 15.407 -2.250 -3.278 1.00 0.00 H new ATOM 0 HE2 PHE A 3 14.124 -0.246 -6.852 1.00 0.00 H new ATOM 0 HZ PHE A 3 15.109 -2.230 -5.739 1.00 0.00 H new ATOM 53 N ALA A 4 16.626 2.383 -3.691 1.00 0.00 N ATOM 54 CA ALA A 4 17.916 1.811 -4.167 1.00 0.00 C ATOM 55 C ALA A 4 19.025 2.231 -3.207 1.00 0.00 C ATOM 56 O ALA A 4 19.842 1.429 -2.792 1.00 0.00 O ATOM 57 CB ALA A 4 18.230 2.337 -5.570 1.00 0.00 C ATOM 0 H ALA A 4 16.178 3.039 -4.331 1.00 0.00 H new ATOM 0 HA ALA A 4 17.845 0.724 -4.202 1.00 0.00 H new ATOM 0 HB1 ALA A 4 19.175 1.916 -5.914 1.00 0.00 H new ATOM 0 HB2 ALA A 4 17.433 2.047 -6.254 1.00 0.00 H new ATOM 0 HB3 ALA A 4 18.306 3.424 -5.542 1.00 0.00 H new ATOM 63 N PHE A 5 19.033 3.475 -2.821 1.00 0.00 N ATOM 64 CA PHE A 5 20.059 3.952 -1.854 1.00 0.00 C ATOM 65 C PHE A 5 19.885 3.201 -0.540 1.00 0.00 C ATOM 66 O PHE A 5 20.766 2.494 -0.104 1.00 0.00 O ATOM 67 CB PHE A 5 19.884 5.455 -1.616 1.00 0.00 C ATOM 68 CG PHE A 5 21.226 6.080 -1.323 1.00 0.00 C ATOM 69 CD1 PHE A 5 22.110 6.359 -2.373 1.00 0.00 C ATOM 70 CD2 PHE A 5 21.591 6.378 -0.005 1.00 0.00 C ATOM 71 CE1 PHE A 5 23.355 6.935 -2.105 1.00 0.00 C ATOM 72 CE2 PHE A 5 22.837 6.954 0.262 1.00 0.00 C ATOM 73 CZ PHE A 5 23.720 7.232 -0.788 1.00 0.00 C ATOM 0 H PHE A 5 18.371 4.185 -3.135 1.00 0.00 H new ATOM 0 HA PHE A 5 21.056 3.770 -2.254 1.00 0.00 H new ATOM 0 HB2 PHE A 5 19.437 5.923 -2.493 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.203 5.625 -0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 5 21.829 6.129 -3.390 1.00 0.00 H new ATOM 0 HD2 PHE A 5 20.910 6.163 0.806 1.00 0.00 H new ATOM 0 HE1 PHE A 5 24.036 7.151 -2.915 1.00 0.00 H new ATOM 0 HE2 PHE A 5 23.118 7.185 1.279 1.00 0.00 H new ATOM 0 HZ PHE A 5 24.683 7.676 -0.581 1.00 0.00 H new ATOM 83 N ALA A 6 18.742 3.326 0.077 1.00 0.00 N ATOM 84 CA ALA A 6 18.487 2.597 1.353 1.00 0.00 C ATOM 85 C ALA A 6 18.908 1.136 1.198 1.00 0.00 C ATOM 86 O ALA A 6 19.484 0.547 2.097 1.00 0.00 O ATOM 87 CB ALA A 6 16.994 2.663 1.692 1.00 0.00 C ATOM 0 H ALA A 6 17.969 3.905 -0.250 1.00 0.00 H new ATOM 0 HA ALA A 6 19.062 3.059 2.155 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.809 2.130 2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 6 16.692 3.704 1.803 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.418 2.202 0.890 1.00 0.00 H new ATOM 93 N SER A 7 18.630 0.549 0.068 1.00 0.00 N ATOM 94 CA SER A 7 19.013 -0.873 -0.151 1.00 0.00 C ATOM 95 C SER A 7 20.535 -1.009 -0.104 1.00 0.00 C ATOM 96 O SER A 7 21.081 -1.679 0.753 1.00 0.00 O ATOM 97 CB SER A 7 18.503 -1.329 -1.516 1.00 0.00 C ATOM 98 OG SER A 7 17.089 -1.168 -1.564 1.00 0.00 O ATOM 0 H SER A 7 18.153 0.994 -0.716 1.00 0.00 H new ATOM 0 HA SER A 7 18.572 -1.492 0.630 1.00 0.00 H new ATOM 0 HB2 SER A 7 18.975 -0.746 -2.307 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.768 -2.372 -1.687 1.00 0.00 H new ATOM 0 HG SER A 7 16.868 -0.367 -2.083 1.00 0.00 H new ATOM 104 N MET A 8 21.225 -0.363 -1.004 1.00 0.00 N ATOM 105 CA MET A 8 22.710 -0.443 -0.996 1.00 0.00 C ATOM 106 C MET A 8 23.215 -0.017 0.375 1.00 0.00 C ATOM 107 O MET A 8 24.147 -0.579 0.907 1.00 0.00 O ATOM 108 CB MET A 8 23.280 0.489 -2.066 1.00 0.00 C ATOM 109 CG MET A 8 23.775 -0.342 -3.247 1.00 0.00 C ATOM 110 SD MET A 8 23.689 0.655 -4.755 1.00 0.00 S ATOM 111 CE MET A 8 21.929 0.409 -5.104 1.00 0.00 C ATOM 0 H MET A 8 20.824 0.215 -1.742 1.00 0.00 H new ATOM 0 HA MET A 8 23.028 -1.464 -1.208 1.00 0.00 H new ATOM 0 HB2 MET A 8 22.516 1.192 -2.396 1.00 0.00 H new ATOM 0 HB3 MET A 8 24.099 1.078 -1.653 1.00 0.00 H new ATOM 0 HG2 MET A 8 24.800 -0.670 -3.072 1.00 0.00 H new ATOM 0 HG3 MET A 8 23.167 -1.240 -3.355 1.00 0.00 H new ATOM 0 HE1 MET A 8 21.817 -0.174 -6.018 1.00 0.00 H new ATOM 0 HE2 MET A 8 21.465 -0.124 -4.275 1.00 0.00 H new ATOM 0 HE3 MET A 8 21.444 1.377 -5.230 1.00 0.00 H new ATOM 121 N LEU A 9 22.585 0.959 0.955 1.00 0.00 N ATOM 122 CA LEU A 9 22.992 1.425 2.304 1.00 0.00 C ATOM 123 C LEU A 9 22.945 0.244 3.273 1.00 0.00 C ATOM 124 O LEU A 9 23.944 -0.138 3.849 1.00 0.00 O ATOM 125 CB LEU A 9 22.023 2.522 2.769 1.00 0.00 C ATOM 126 CG LEU A 9 22.805 3.765 3.199 1.00 0.00 C ATOM 127 CD1 LEU A 9 21.828 4.887 3.559 1.00 0.00 C ATOM 128 CD2 LEU A 9 23.671 3.435 4.420 1.00 0.00 C ATOM 0 H LEU A 9 21.796 1.460 0.547 1.00 0.00 H new ATOM 0 HA LEU A 9 24.004 1.828 2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 9 21.335 2.776 1.963 1.00 0.00 H new ATOM 0 HB3 LEU A 9 21.419 2.157 3.600 1.00 0.00 H new ATOM 0 HG LEU A 9 23.445 4.087 2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 9 22.387 5.772 3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 9 21.214 5.128 2.691 1.00 0.00 H new ATOM 0 HD13 LEU A 9 21.186 4.562 4.378 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.226 4.323 4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.033 3.108 5.241 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.371 2.639 4.165 1.00 0.00 H new ATOM 140 N CYS A 10 21.789 -0.334 3.455 1.00 0.00 N ATOM 141 CA CYS A 10 21.662 -1.489 4.390 1.00 0.00 C ATOM 142 C CYS A 10 22.584 -2.620 3.937 1.00 0.00 C ATOM 143 O CYS A 10 23.346 -3.164 4.716 1.00 0.00 O ATOM 144 CB CYS A 10 20.217 -1.988 4.388 1.00 0.00 C ATOM 145 SG CYS A 10 20.096 -3.491 5.392 1.00 0.00 S ATOM 0 H CYS A 10 20.923 -0.055 2.994 1.00 0.00 H new ATOM 0 HA CYS A 10 21.941 -1.171 5.395 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.555 -1.219 4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 10 19.893 -2.192 3.368 1.00 0.00 H new ATOM 0 HG CYS A 10 21.275 -3.813 5.836 1.00 0.00 H new ATOM 151 N LEU A 11 22.487 -3.009 2.696 1.00 0.00 N ATOM 152 CA LEU A 11 23.320 -4.142 2.198 1.00 0.00 C ATOM 153 C LEU A 11 24.799 -3.848 2.470 1.00 0.00 C ATOM 154 O LEU A 11 25.498 -4.640 3.073 1.00 0.00 O ATOM 155 CB LEU A 11 23.099 -4.317 0.688 1.00 0.00 C ATOM 156 CG LEU A 11 22.058 -5.416 0.440 1.00 0.00 C ATOM 157 CD1 LEU A 11 20.725 -5.029 1.087 1.00 0.00 C ATOM 158 CD2 LEU A 11 21.854 -5.600 -1.065 1.00 0.00 C ATOM 0 H LEU A 11 21.866 -2.591 2.003 1.00 0.00 H new ATOM 0 HA LEU A 11 23.032 -5.058 2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.762 -3.378 0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.039 -4.577 0.201 1.00 0.00 H new ATOM 0 HG LEU A 11 22.415 -6.348 0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.991 -5.815 0.906 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.865 -4.903 2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 11 20.369 -4.094 0.655 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.114 -6.381 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.504 -4.665 -1.502 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.799 -5.885 -1.528 1.00 0.00 H new ATOM 170 N LEU A 12 25.276 -2.718 2.036 1.00 0.00 N ATOM 171 CA LEU A 12 26.704 -2.367 2.265 1.00 0.00 C ATOM 172 C LEU A 12 26.965 -2.296 3.761 1.00 0.00 C ATOM 173 O LEU A 12 27.883 -2.910 4.280 1.00 0.00 O ATOM 174 CB LEU A 12 26.997 -1.000 1.642 1.00 0.00 C ATOM 175 CG LEU A 12 27.272 -1.165 0.144 1.00 0.00 C ATOM 176 CD1 LEU A 12 27.419 0.210 -0.510 1.00 0.00 C ATOM 177 CD2 LEU A 12 28.559 -1.973 -0.062 1.00 0.00 C ATOM 0 H LEU A 12 24.735 -2.017 1.529 1.00 0.00 H new ATOM 0 HA LEU A 12 27.344 -3.123 1.811 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.150 -0.331 1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.857 -0.543 2.132 1.00 0.00 H new ATOM 0 HG LEU A 12 26.437 -1.695 -0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.614 0.087 -1.575 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.499 0.778 -0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.248 0.746 -0.048 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.750 -2.087 -1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.395 -1.450 0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.448 -2.957 0.394 1.00 0.00 H new ATOM 189 N ASN A 13 26.181 -1.523 4.452 1.00 0.00 N ATOM 190 CA ASN A 13 26.391 -1.367 5.914 1.00 0.00 C ATOM 191 C ASN A 13 26.378 -2.726 6.574 1.00 0.00 C ATOM 192 O ASN A 13 26.922 -2.909 7.646 1.00 0.00 O ATOM 193 CB ASN A 13 25.274 -0.520 6.519 1.00 0.00 C ATOM 194 CG ASN A 13 25.734 0.931 6.600 1.00 0.00 C ATOM 195 OD1 ASN A 13 25.216 1.709 7.377 1.00 0.00 O ATOM 196 ND2 ASN A 13 26.711 1.320 5.839 1.00 0.00 N ATOM 0 H ASN A 13 25.401 -0.991 4.066 1.00 0.00 H new ATOM 0 HA ASN A 13 27.351 -0.877 6.079 1.00 0.00 H new ATOM 0 HB2 ASN A 13 24.373 -0.595 5.910 1.00 0.00 H new ATOM 0 HB3 ASN A 13 25.018 -0.889 7.512 1.00 0.00 H new ATOM 0 HD21 ASN A 13 27.047 2.282 5.892 1.00 0.00 H new ATOM 0 HD22 ASN A 13 27.143 0.664 5.188 1.00 0.00 H new ATOM 203 N SER A 14 25.676 -3.654 6.008 1.00 0.00 N ATOM 204 CA SER A 14 25.539 -4.954 6.684 1.00 0.00 C ATOM 205 C SER A 14 26.765 -5.825 6.411 1.00 0.00 C ATOM 206 O SER A 14 26.883 -6.913 6.939 1.00 0.00 O ATOM 207 CB SER A 14 24.269 -5.648 6.201 1.00 0.00 C ATOM 208 OG SER A 14 23.154 -4.802 6.468 1.00 0.00 O ATOM 0 H SER A 14 25.195 -3.568 5.113 1.00 0.00 H new ATOM 0 HA SER A 14 25.468 -4.795 7.760 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.336 -5.858 5.134 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.146 -6.605 6.707 1.00 0.00 H new ATOM 0 HG SER A 14 23.255 -3.962 5.973 1.00 0.00 H new ATOM 214 N THR A 15 27.703 -5.350 5.642 1.00 0.00 N ATOM 215 CA THR A 15 28.933 -6.158 5.412 1.00 0.00 C ATOM 216 C THR A 15 30.152 -5.242 5.312 1.00 0.00 C ATOM 217 O THR A 15 30.951 -5.146 6.224 1.00 0.00 O ATOM 218 CB THR A 15 28.775 -6.987 4.123 1.00 0.00 C ATOM 219 OG1 THR A 15 30.049 -7.229 3.541 1.00 0.00 O ATOM 220 CG2 THR A 15 27.890 -6.247 3.113 1.00 0.00 C ATOM 0 H THR A 15 27.674 -4.448 5.167 1.00 0.00 H new ATOM 0 HA THR A 15 29.080 -6.837 6.252 1.00 0.00 H new ATOM 0 HB THR A 15 28.305 -7.936 4.381 1.00 0.00 H new ATOM 0 HG1 THR A 15 29.940 -7.758 2.723 1.00 0.00 H new ATOM 0 HG21 THR A 15 27.790 -6.847 2.209 1.00 0.00 H new ATOM 0 HG22 THR A 15 26.905 -6.078 3.548 1.00 0.00 H new ATOM 0 HG23 THR A 15 28.346 -5.289 2.863 1.00 0.00 H new ATOM 228 N VAL A 16 30.359 -4.663 4.176 1.00 0.00 N ATOM 229 CA VAL A 16 31.592 -3.864 3.954 1.00 0.00 C ATOM 230 C VAL A 16 31.413 -2.454 4.514 1.00 0.00 C ATOM 231 O VAL A 16 31.379 -1.487 3.777 1.00 0.00 O ATOM 232 CB VAL A 16 31.841 -3.784 2.453 1.00 0.00 C ATOM 233 CG1 VAL A 16 33.328 -3.561 2.194 1.00 0.00 C ATOM 234 CG2 VAL A 16 31.396 -5.089 1.784 1.00 0.00 C ATOM 0 H VAL A 16 29.723 -4.706 3.379 1.00 0.00 H new ATOM 0 HA VAL A 16 32.435 -4.335 4.459 1.00 0.00 H new ATOM 0 HB VAL A 16 31.270 -2.953 2.038 1.00 0.00 H new ATOM 0 HG11 VAL A 16 33.506 -3.504 1.120 1.00 0.00 H new ATOM 0 HG12 VAL A 16 33.644 -2.630 2.664 1.00 0.00 H new ATOM 0 HG13 VAL A 16 33.899 -4.390 2.613 1.00 0.00 H new ATOM 0 HG21 VAL A 16 31.576 -5.027 0.711 1.00 0.00 H new ATOM 0 HG22 VAL A 16 31.962 -5.922 2.200 1.00 0.00 H new ATOM 0 HG23 VAL A 16 30.333 -5.247 1.965 1.00 0.00 H new ATOM 244 N ASN A 17 31.364 -2.310 5.806 1.00 0.00 N ATOM 245 CA ASN A 17 31.254 -0.937 6.378 1.00 0.00 C ATOM 246 C ASN A 17 31.724 -0.911 7.828 1.00 0.00 C ATOM 247 O ASN A 17 32.511 -0.065 8.192 1.00 0.00 O ATOM 248 CB ASN A 17 29.804 -0.453 6.303 1.00 0.00 C ATOM 249 CG ASN A 17 29.567 0.329 5.005 1.00 0.00 C ATOM 250 OD1 ASN A 17 28.512 0.232 4.416 1.00 0.00 O ATOM 251 ND2 ASN A 17 30.496 1.111 4.530 1.00 0.00 N ATOM 0 H ASN A 17 31.395 -3.070 6.485 1.00 0.00 H new ATOM 0 HA ASN A 17 31.892 -0.274 5.793 1.00 0.00 H new ATOM 0 HB2 ASN A 17 29.127 -1.306 6.350 1.00 0.00 H new ATOM 0 HB3 ASN A 17 29.580 0.180 7.162 1.00 0.00 H new ATOM 0 HD21 ASN A 17 30.332 1.634 3.670 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.387 1.199 5.018 1.00 0.00 H new ATOM 258 N PRO A 18 31.247 -1.803 8.659 1.00 0.00 N ATOM 259 CA PRO A 18 31.644 -1.825 10.095 1.00 0.00 C ATOM 260 C PRO A 18 33.162 -1.891 10.250 1.00 0.00 C ATOM 261 O PRO A 18 33.692 -1.853 11.345 1.00 0.00 O ATOM 262 CB PRO A 18 30.989 -3.090 10.655 1.00 0.00 C ATOM 263 CG PRO A 18 29.898 -3.447 9.697 1.00 0.00 C ATOM 264 CD PRO A 18 30.300 -2.884 8.335 1.00 0.00 C ATOM 0 HA PRO A 18 31.328 -0.923 10.619 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.714 -3.900 10.740 1.00 0.00 H new ATOM 0 HB3 PRO A 18 30.589 -2.913 11.654 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.769 -4.528 9.645 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.946 -3.027 10.022 1.00 0.00 H new ATOM 0 HD2 PRO A 18 30.764 -3.647 7.710 1.00 0.00 H new ATOM 0 HD3 PRO A 18 29.436 -2.506 7.789 1.00 0.00 H new ATOM 272 N ILE A 19 33.862 -2.016 9.158 1.00 0.00 N ATOM 273 CA ILE A 19 35.336 -2.112 9.234 1.00 0.00 C ATOM 274 C ILE A 19 35.930 -0.716 9.417 1.00 0.00 C ATOM 275 O ILE A 19 36.181 -0.280 10.523 1.00 0.00 O ATOM 276 CB ILE A 19 35.884 -2.776 7.958 1.00 0.00 C ATOM 277 CG1 ILE A 19 35.028 -3.999 7.609 1.00 0.00 C ATOM 278 CG2 ILE A 19 37.331 -3.228 8.184 1.00 0.00 C ATOM 279 CD1 ILE A 19 34.086 -3.665 6.450 1.00 0.00 C ATOM 0 H ILE A 19 33.471 -2.055 8.217 1.00 0.00 H new ATOM 0 HA ILE A 19 35.619 -2.727 10.089 1.00 0.00 H new ATOM 0 HB ILE A 19 35.852 -2.055 7.141 1.00 0.00 H new ATOM 0 HG12 ILE A 19 35.670 -4.837 7.337 1.00 0.00 H new ATOM 0 HG13 ILE A 19 34.451 -4.310 8.480 1.00 0.00 H new ATOM 0 HG21 ILE A 19 37.712 -3.697 7.277 1.00 0.00 H new ATOM 0 HG22 ILE A 19 37.948 -2.364 8.432 1.00 0.00 H new ATOM 0 HG23 ILE A 19 37.364 -3.945 9.004 1.00 0.00 H new ATOM 0 HD11 ILE A 19 33.482 -4.539 6.209 1.00 0.00 H new ATOM 0 HD12 ILE A 19 33.433 -2.841 6.738 1.00 0.00 H new ATOM 0 HD13 ILE A 19 34.671 -3.376 5.577 1.00 0.00 H new ATOM 291 N ILE A 20 36.091 0.012 8.354 1.00 0.00 N ATOM 292 CA ILE A 20 36.589 1.412 8.474 1.00 0.00 C ATOM 293 C ILE A 20 36.015 2.216 7.320 1.00 0.00 C ATOM 294 O ILE A 20 35.574 3.333 7.494 1.00 0.00 O ATOM 295 CB ILE A 20 38.127 1.466 8.438 1.00 0.00 C ATOM 296 CG1 ILE A 20 38.711 0.117 8.016 1.00 0.00 C ATOM 297 CG2 ILE A 20 38.653 1.816 9.829 1.00 0.00 C ATOM 298 CD1 ILE A 20 38.458 -0.109 6.527 1.00 0.00 C ATOM 0 H ILE A 20 35.900 -0.300 7.402 1.00 0.00 H new ATOM 0 HA ILE A 20 36.271 1.827 9.430 1.00 0.00 H new ATOM 0 HB ILE A 20 38.427 2.223 7.714 1.00 0.00 H new ATOM 0 HG12 ILE A 20 39.781 0.093 8.221 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.257 -0.685 8.598 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.742 1.855 9.807 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.261 2.787 10.133 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.332 1.056 10.541 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.875 -1.071 6.229 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.385 -0.104 6.335 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.933 0.686 5.952 1.00 0.00 H new ATOM 310 N TYR A 21 35.899 1.615 6.165 1.00 0.00 N ATOM 311 CA TYR A 21 35.219 2.312 5.039 1.00 0.00 C ATOM 312 C TYR A 21 33.728 2.456 5.367 1.00 0.00 C ATOM 313 O TYR A 21 32.883 2.387 4.497 1.00 0.00 O ATOM 314 CB TYR A 21 35.391 1.538 3.716 1.00 0.00 C ATOM 315 CG TYR A 21 36.262 0.317 3.897 1.00 0.00 C ATOM 316 CD1 TYR A 21 35.730 -0.851 4.456 1.00 0.00 C ATOM 317 CD2 TYR A 21 37.598 0.349 3.477 1.00 0.00 C ATOM 318 CE1 TYR A 21 36.535 -1.984 4.597 1.00 0.00 C ATOM 319 CE2 TYR A 21 38.402 -0.785 3.624 1.00 0.00 C ATOM 320 CZ TYR A 21 37.867 -1.950 4.181 1.00 0.00 C ATOM 321 OH TYR A 21 38.648 -3.071 4.313 1.00 0.00 O ATOM 0 H TYR A 21 36.244 0.678 5.955 1.00 0.00 H new ATOM 0 HA TYR A 21 35.672 3.295 4.913 1.00 0.00 H new ATOM 0 HB2 TYR A 21 34.413 1.236 3.340 1.00 0.00 H new ATOM 0 HB3 TYR A 21 35.833 2.193 2.965 1.00 0.00 H new ATOM 0 HD1 TYR A 21 34.699 -0.876 4.778 1.00 0.00 H new ATOM 0 HD2 TYR A 21 38.006 1.248 3.040 1.00 0.00 H new ATOM 0 HE1 TYR A 21 36.127 -2.886 5.028 1.00 0.00 H new ATOM 0 HE2 TYR A 21 39.434 -0.761 3.308 1.00 0.00 H new ATOM 0 HH TYR A 21 39.314 -3.092 3.595 1.00 0.00 H new ATOM 331 N ALA A 22 33.402 2.658 6.618 1.00 0.00 N ATOM 332 CA ALA A 22 31.974 2.824 7.020 1.00 0.00 C ATOM 333 C ALA A 22 31.336 3.987 6.245 1.00 0.00 C ATOM 334 O ALA A 22 31.069 5.035 6.796 1.00 0.00 O ATOM 335 CB ALA A 22 31.904 3.120 8.521 1.00 0.00 C ATOM 0 H ALA A 22 34.072 2.715 7.385 1.00 0.00 H new ATOM 0 HA ALA A 22 31.432 1.906 6.794 1.00 0.00 H new ATOM 0 HB1 ALA A 22 30.863 3.242 8.820 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.346 2.293 9.076 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.453 4.036 8.737 1.00 0.00 H new ATOM 341 N LEU A 23 31.059 3.788 4.983 1.00 0.00 N ATOM 342 CA LEU A 23 30.389 4.837 4.153 1.00 0.00 C ATOM 343 C LEU A 23 31.327 6.026 3.924 1.00 0.00 C ATOM 344 O LEU A 23 31.514 6.462 2.806 1.00 0.00 O ATOM 345 CB LEU A 23 29.104 5.324 4.843 1.00 0.00 C ATOM 346 CG LEU A 23 28.193 4.128 5.146 1.00 0.00 C ATOM 347 CD1 LEU A 23 27.172 4.523 6.216 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.454 3.699 3.871 1.00 0.00 C ATOM 0 H LEU A 23 31.273 2.926 4.482 1.00 0.00 H new ATOM 0 HA LEU A 23 30.136 4.395 3.189 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.352 5.847 5.766 1.00 0.00 H new ATOM 0 HB3 LEU A 23 28.584 6.036 4.203 1.00 0.00 H new ATOM 0 HG LEU A 23 28.800 3.298 5.507 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.524 3.673 6.432 1.00 0.00 H new ATOM 0 HD12 LEU A 23 27.694 4.821 7.125 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.569 5.356 5.854 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.809 2.849 4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 23 26.849 4.528 3.505 1.00 0.00 H new ATOM 0 HD23 LEU A 23 28.179 3.415 3.108 1.00 0.00 H new ATOM 360 N ARG A 24 31.849 6.601 4.969 1.00 0.00 N ATOM 361 CA ARG A 24 32.685 7.825 4.804 1.00 0.00 C ATOM 362 C ARG A 24 33.936 7.495 3.991 1.00 0.00 C ATOM 363 O ARG A 24 34.359 8.262 3.151 1.00 0.00 O ATOM 364 CB ARG A 24 33.064 8.396 6.185 1.00 0.00 C ATOM 365 CG ARG A 24 34.218 7.607 6.829 1.00 0.00 C ATOM 366 CD ARG A 24 33.703 6.287 7.414 1.00 0.00 C ATOM 367 NE ARG A 24 32.416 6.516 8.137 1.00 0.00 N ATOM 368 CZ ARG A 24 32.412 7.104 9.308 1.00 0.00 C ATOM 369 NH1 ARG A 24 33.535 7.500 9.846 1.00 0.00 N ATOM 370 NH2 ARG A 24 31.286 7.292 9.935 1.00 0.00 N ATOM 0 H ARG A 24 31.734 6.279 5.930 1.00 0.00 H new ATOM 0 HA ARG A 24 32.113 8.581 4.266 1.00 0.00 H new ATOM 0 HB2 ARG A 24 33.352 9.442 6.080 1.00 0.00 H new ATOM 0 HB3 ARG A 24 32.194 8.369 6.841 1.00 0.00 H new ATOM 0 HG2 ARG A 24 34.989 7.406 6.085 1.00 0.00 H new ATOM 0 HG3 ARG A 24 34.681 8.204 7.615 1.00 0.00 H new ATOM 0 HD2 ARG A 24 33.557 5.559 6.616 1.00 0.00 H new ATOM 0 HD3 ARG A 24 34.443 5.869 8.096 1.00 0.00 H new ATOM 0 HE ARG A 24 31.537 6.213 7.717 1.00 0.00 H new ATOM 0 HH11 ARG A 24 34.416 7.352 9.354 1.00 0.00 H new ATOM 0 HH12 ARG A 24 33.530 7.958 10.758 1.00 0.00 H new ATOM 0 HH21 ARG A 24 30.410 6.982 9.514 1.00 0.00 H new ATOM 0 HH22 ARG A 24 31.280 7.749 10.847 1.00 0.00 H new ATOM 384 N SER A 25 34.543 6.374 4.243 1.00 0.00 N ATOM 385 CA SER A 25 35.777 6.007 3.495 1.00 0.00 C ATOM 386 C SER A 25 35.461 4.844 2.558 1.00 0.00 C ATOM 387 O SER A 25 36.339 4.251 1.958 1.00 0.00 O ATOM 388 CB SER A 25 36.856 5.597 4.496 1.00 0.00 C ATOM 389 OG SER A 25 36.231 5.260 5.732 1.00 0.00 O ATOM 0 H SER A 25 34.238 5.692 4.937 1.00 0.00 H new ATOM 0 HA SER A 25 36.133 6.853 2.908 1.00 0.00 H new ATOM 0 HB2 SER A 25 37.421 4.747 4.115 1.00 0.00 H new ATOM 0 HB3 SER A 25 37.565 6.412 4.641 1.00 0.00 H new ATOM 0 HG SER A 25 36.892 4.858 6.334 1.00 0.00 H new ATOM 395 N LYS A 26 34.204 4.510 2.433 1.00 0.00 N ATOM 396 CA LYS A 26 33.813 3.384 1.540 1.00 0.00 C ATOM 397 C LYS A 26 34.420 3.600 0.169 1.00 0.00 C ATOM 398 O LYS A 26 34.811 2.665 -0.500 1.00 0.00 O ATOM 399 CB LYS A 26 32.293 3.330 1.403 1.00 0.00 C ATOM 400 CG LYS A 26 31.807 1.909 1.703 1.00 0.00 C ATOM 401 CD LYS A 26 31.979 1.029 0.462 1.00 0.00 C ATOM 402 CE LYS A 26 32.360 -0.389 0.896 1.00 0.00 C ATOM 403 NZ LYS A 26 31.706 -1.380 -0.002 1.00 0.00 N ATOM 0 H LYS A 26 33.430 4.970 2.913 1.00 0.00 H new ATOM 0 HA LYS A 26 34.173 2.448 1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.829 4.038 2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.997 3.623 0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 26 32.370 1.491 2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.759 1.929 2.004 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.054 1.009 -0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.751 1.443 -0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 26 33.443 -0.512 0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.052 -0.559 1.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 31.086 -2.000 0.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 31.141 -0.880 -0.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 32.434 -1.954 -0.474 1.00 0.00 H new ATOM 417 N ASP A 27 34.478 4.825 -0.257 1.00 0.00 N ATOM 418 CA ASP A 27 35.037 5.116 -1.604 1.00 0.00 C ATOM 419 C ASP A 27 36.446 4.527 -1.704 1.00 0.00 C ATOM 420 O ASP A 27 36.878 4.100 -2.755 1.00 0.00 O ATOM 421 CB ASP A 27 35.098 6.631 -1.818 1.00 0.00 C ATOM 422 CG ASP A 27 35.317 6.938 -3.301 1.00 0.00 C ATOM 423 OD1 ASP A 27 34.959 6.109 -4.123 1.00 0.00 O ATOM 424 OD2 ASP A 27 35.818 8.006 -3.596 1.00 0.00 O ATOM 0 H ASP A 27 34.163 5.640 0.268 1.00 0.00 H new ATOM 0 HA ASP A 27 34.400 4.670 -2.368 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.173 7.093 -1.475 1.00 0.00 H new ATOM 0 HB3 ASP A 27 35.907 7.059 -1.226 1.00 0.00 H new ATOM 429 N LEU A 28 37.147 4.451 -0.603 1.00 0.00 N ATOM 430 CA LEU A 28 38.504 3.837 -0.620 1.00 0.00 C ATOM 431 C LEU A 28 38.362 2.329 -0.792 1.00 0.00 C ATOM 432 O LEU A 28 39.110 1.709 -1.514 1.00 0.00 O ATOM 433 CB LEU A 28 39.216 4.133 0.704 1.00 0.00 C ATOM 434 CG LEU A 28 40.692 3.718 0.609 1.00 0.00 C ATOM 435 CD1 LEU A 28 41.563 4.736 1.348 1.00 0.00 C ATOM 436 CD2 LEU A 28 40.885 2.339 1.248 1.00 0.00 C ATOM 0 H LEU A 28 36.836 4.789 0.308 1.00 0.00 H new ATOM 0 HA LEU A 28 39.086 4.251 -1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.142 5.195 0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 28 38.729 3.594 1.517 1.00 0.00 H new ATOM 0 HG LEU A 28 40.982 3.679 -0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 28 42.609 4.438 1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.435 5.720 0.897 1.00 0.00 H new ATOM 0 HD13 LEU A 28 41.266 4.776 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.933 2.049 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 28 40.589 2.379 2.296 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.270 1.606 0.725 1.00 0.00 H new ATOM 448 N ARG A 29 37.433 1.731 -0.097 1.00 0.00 N ATOM 449 CA ARG A 29 37.263 0.252 -0.175 1.00 0.00 C ATOM 450 C ARG A 29 37.248 -0.197 -1.636 1.00 0.00 C ATOM 451 O ARG A 29 38.174 -0.820 -2.104 1.00 0.00 O ATOM 452 CB ARG A 29 35.946 -0.159 0.496 1.00 0.00 C ATOM 453 CG ARG A 29 35.661 -1.645 0.220 1.00 0.00 C ATOM 454 CD ARG A 29 36.150 -2.498 1.394 1.00 0.00 C ATOM 455 NE ARG A 29 36.106 -3.937 1.000 1.00 0.00 N ATOM 456 CZ ARG A 29 36.787 -4.843 1.661 1.00 0.00 C ATOM 457 NH1 ARG A 29 37.544 -4.503 2.669 1.00 0.00 N ATOM 458 NH2 ARG A 29 36.717 -6.092 1.295 1.00 0.00 N ATOM 0 H ARG A 29 36.780 2.207 0.526 1.00 0.00 H new ATOM 0 HA ARG A 29 38.097 -0.224 0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 29 36.005 0.016 1.570 1.00 0.00 H new ATOM 0 HB3 ARG A 29 35.128 0.454 0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 29 34.592 -1.797 0.069 1.00 0.00 H new ATOM 0 HG3 ARG A 29 36.160 -1.955 -0.698 1.00 0.00 H new ATOM 0 HD2 ARG A 29 37.166 -2.214 1.669 1.00 0.00 H new ATOM 0 HD3 ARG A 29 35.524 -2.328 2.270 1.00 0.00 H new ATOM 0 HE ARG A 29 35.537 -4.221 0.203 1.00 0.00 H new ATOM 0 HH11 ARG A 29 37.610 -3.525 2.950 1.00 0.00 H new ATOM 0 HH12 ARG A 29 38.069 -5.216 3.176 1.00 0.00 H new ATOM 0 HH21 ARG A 29 36.136 -6.359 0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 29 37.243 -6.803 1.803 1.00 0.00 H new ATOM 472 N HIS A 30 36.151 -0.011 -2.319 1.00 0.00 N ATOM 473 CA HIS A 30 36.046 -0.571 -3.696 1.00 0.00 C ATOM 474 C HIS A 30 37.243 -0.108 -4.522 1.00 0.00 C ATOM 475 O HIS A 30 37.983 -0.916 -5.046 1.00 0.00 O ATOM 476 CB HIS A 30 34.746 -0.121 -4.367 1.00 0.00 C ATOM 477 CG HIS A 30 34.774 1.367 -4.595 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.896 1.911 -5.865 1.00 0.00 N ATOM 479 CD2 HIS A 30 34.736 2.438 -3.730 1.00 0.00 C ATOM 480 CE1 HIS A 30 34.929 3.251 -5.735 1.00 0.00 C ATOM 481 NE2 HIS A 30 34.838 3.624 -4.460 1.00 0.00 N ATOM 0 H HIS A 30 35.332 0.499 -1.988 1.00 0.00 H new ATOM 0 HA HIS A 30 36.040 -1.659 -3.634 1.00 0.00 H new ATOM 0 HB2 HIS A 30 34.618 -0.641 -5.317 1.00 0.00 H new ATOM 0 HB3 HIS A 30 33.893 -0.386 -3.742 1.00 0.00 H new ATOM 0 HD2 HIS A 30 34.642 2.371 -2.656 1.00 0.00 H new ATOM 0 HE1 HIS A 30 35.018 3.939 -6.563 1.00 0.00 H new ATOM 0 HE2 HIS A 30 34.842 4.576 -4.094 1.00 0.00 H new ATOM 490 N ALA A 31 37.457 1.179 -4.620 1.00 0.00 N ATOM 491 CA ALA A 31 38.626 1.684 -5.394 1.00 0.00 C ATOM 492 C ALA A 31 39.866 0.904 -4.970 1.00 0.00 C ATOM 493 O ALA A 31 40.623 0.436 -5.775 1.00 0.00 O ATOM 494 CB ALA A 31 38.833 3.175 -5.106 1.00 0.00 C ATOM 0 H ALA A 31 36.872 1.900 -4.197 1.00 0.00 H new ATOM 0 HA ALA A 31 38.449 1.551 -6.461 1.00 0.00 H new ATOM 0 HB1 ALA A 31 39.689 3.540 -5.674 1.00 0.00 H new ATOM 0 HB2 ALA A 31 37.941 3.729 -5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 31 39.017 3.318 -4.041 1.00 0.00 H new ATOM 500 N PHE A 32 40.044 0.721 -3.708 1.00 0.00 N ATOM 501 CA PHE A 32 41.200 -0.072 -3.215 1.00 0.00 C ATOM 502 C PHE A 32 41.098 -1.502 -3.745 1.00 0.00 C ATOM 503 O PHE A 32 41.975 -1.997 -4.423 1.00 0.00 O ATOM 504 CB PHE A 32 41.134 -0.076 -1.694 1.00 0.00 C ATOM 505 CG PHE A 32 42.264 -0.874 -1.093 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.508 -0.276 -0.884 1.00 0.00 C ATOM 507 CD2 PHE A 32 42.059 -2.209 -0.737 1.00 0.00 C ATOM 508 CE1 PHE A 32 44.552 -1.015 -0.318 1.00 0.00 C ATOM 509 CE2 PHE A 32 43.104 -2.950 -0.168 1.00 0.00 C ATOM 510 CZ PHE A 32 44.350 -2.352 0.039 1.00 0.00 C ATOM 0 H PHE A 32 39.433 1.089 -2.979 1.00 0.00 H new ATOM 0 HA PHE A 32 42.142 0.357 -3.555 1.00 0.00 H new ATOM 0 HB2 PHE A 32 41.174 0.949 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 32 40.180 -0.494 -1.371 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.664 0.757 -1.159 1.00 0.00 H new ATOM 0 HD2 PHE A 32 41.096 -2.670 -0.900 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.515 -0.553 -0.157 1.00 0.00 H new ATOM 0 HE2 PHE A 32 42.946 -3.982 0.110 1.00 0.00 H new ATOM 0 HZ PHE A 32 45.157 -2.922 0.475 1.00 0.00 H new ATOM 520 N ARG A 33 40.021 -2.156 -3.436 1.00 0.00 N ATOM 521 CA ARG A 33 39.803 -3.560 -3.892 1.00 0.00 C ATOM 522 C ARG A 33 39.719 -3.612 -5.403 1.00 0.00 C ATOM 523 O ARG A 33 39.509 -4.660 -5.983 1.00 0.00 O ATOM 524 CB ARG A 33 38.481 -4.052 -3.311 1.00 0.00 C ATOM 525 CG ARG A 33 38.479 -3.834 -1.801 1.00 0.00 C ATOM 526 CD ARG A 33 39.335 -4.897 -1.088 1.00 0.00 C ATOM 527 NE ARG A 33 39.702 -6.008 -2.028 1.00 0.00 N ATOM 528 CZ ARG A 33 40.938 -6.456 -2.088 1.00 0.00 C ATOM 529 NH1 ARG A 33 41.862 -5.944 -1.322 1.00 0.00 N ATOM 530 NH2 ARG A 33 41.241 -7.418 -2.910 1.00 0.00 N ATOM 0 H ARG A 33 39.262 -1.772 -2.874 1.00 0.00 H new ATOM 0 HA ARG A 33 40.632 -4.184 -3.559 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.649 -3.517 -3.768 1.00 0.00 H new ATOM 0 HB3 ARG A 33 38.343 -5.109 -3.537 1.00 0.00 H new ATOM 0 HG2 ARG A 33 38.864 -2.840 -1.573 1.00 0.00 H new ATOM 0 HG3 ARG A 33 37.456 -3.874 -1.426 1.00 0.00 H new ATOM 0 HD2 ARG A 33 40.240 -4.436 -0.693 1.00 0.00 H new ATOM 0 HD3 ARG A 33 38.786 -5.301 -0.238 1.00 0.00 H new ATOM 0 HE ARG A 33 38.986 -6.420 -2.626 1.00 0.00 H new ATOM 0 HH11 ARG A 33 41.628 -5.193 -0.673 1.00 0.00 H new ATOM 0 HH12 ARG A 33 42.818 -6.295 -1.372 1.00 0.00 H new ATOM 0 HH21 ARG A 33 40.521 -7.824 -3.507 1.00 0.00 H new ATOM 0 HH22 ARG A 33 42.199 -7.766 -2.957 1.00 0.00 H new ATOM 544 N SER A 34 39.710 -2.486 -6.025 1.00 0.00 N ATOM 545 CA SER A 34 39.434 -2.451 -7.472 1.00 0.00 C ATOM 546 C SER A 34 40.498 -1.612 -8.184 1.00 0.00 C ATOM 547 O SER A 34 40.509 -1.502 -9.394 1.00 0.00 O ATOM 548 CB SER A 34 38.061 -1.827 -7.642 1.00 0.00 C ATOM 549 OG SER A 34 37.164 -2.435 -6.721 1.00 0.00 O ATOM 0 H SER A 34 39.883 -1.579 -5.592 1.00 0.00 H new ATOM 0 HA SER A 34 39.458 -3.451 -7.905 1.00 0.00 H new ATOM 0 HB2 SER A 34 38.111 -0.752 -7.467 1.00 0.00 H new ATOM 0 HB3 SER A 34 37.706 -1.968 -8.663 1.00 0.00 H new ATOM 0 HG SER A 34 37.342 -2.096 -5.819 1.00 0.00 H new ATOM 555 N MET A 35 41.360 -0.983 -7.435 1.00 0.00 N ATOM 556 CA MET A 35 42.394 -0.092 -8.039 1.00 0.00 C ATOM 557 C MET A 35 43.688 -0.221 -7.240 1.00 0.00 C ATOM 558 O MET A 35 44.721 -0.578 -7.767 1.00 0.00 O ATOM 559 CB MET A 35 41.923 1.369 -7.974 1.00 0.00 C ATOM 560 CG MET A 35 40.557 1.506 -8.656 1.00 0.00 C ATOM 561 SD MET A 35 40.504 3.042 -9.611 1.00 0.00 S ATOM 562 CE MET A 35 41.715 2.570 -10.870 1.00 0.00 C ATOM 0 H MET A 35 41.394 -1.048 -6.418 1.00 0.00 H new ATOM 0 HA MET A 35 42.556 -0.380 -9.078 1.00 0.00 H new ATOM 0 HB2 MET A 35 41.855 1.693 -6.935 1.00 0.00 H new ATOM 0 HB3 MET A 35 42.650 2.017 -8.463 1.00 0.00 H new ATOM 0 HG2 MET A 35 40.379 0.653 -9.311 1.00 0.00 H new ATOM 0 HG3 MET A 35 39.764 1.504 -7.908 1.00 0.00 H new ATOM 0 HE1 MET A 35 41.449 3.030 -11.822 1.00 0.00 H new ATOM 0 HE2 MET A 35 42.706 2.909 -10.567 1.00 0.00 H new ATOM 0 HE3 MET A 35 41.721 1.486 -10.981 1.00 0.00 H new ATOM 572 N PHE A 36 43.642 0.103 -5.975 1.00 0.00 N ATOM 573 CA PHE A 36 44.880 0.037 -5.150 1.00 0.00 C ATOM 574 C PHE A 36 45.416 -1.397 -5.165 1.00 0.00 C ATOM 575 O PHE A 36 44.775 -2.307 -4.677 1.00 0.00 O ATOM 576 CB PHE A 36 44.579 0.455 -3.710 1.00 0.00 C ATOM 577 CG PHE A 36 45.839 1.007 -3.082 1.00 0.00 C ATOM 578 CD1 PHE A 36 46.744 0.145 -2.452 1.00 0.00 C ATOM 579 CD2 PHE A 36 46.104 2.381 -3.136 1.00 0.00 C ATOM 580 CE1 PHE A 36 47.912 0.656 -1.873 1.00 0.00 C ATOM 581 CE2 PHE A 36 47.273 2.893 -2.558 1.00 0.00 C ATOM 582 CZ PHE A 36 48.177 2.030 -1.927 1.00 0.00 C ATOM 0 H PHE A 36 42.804 0.409 -5.480 1.00 0.00 H new ATOM 0 HA PHE A 36 45.624 0.717 -5.565 1.00 0.00 H new ATOM 0 HB2 PHE A 36 43.790 1.207 -3.694 1.00 0.00 H new ATOM 0 HB3 PHE A 36 44.217 -0.399 -3.138 1.00 0.00 H new ATOM 0 HD1 PHE A 36 46.541 -0.915 -2.412 1.00 0.00 H new ATOM 0 HD2 PHE A 36 45.407 3.046 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 36 48.609 -0.010 -1.385 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.477 3.953 -2.599 1.00 0.00 H new ATOM 0 HZ PHE A 36 49.079 2.424 -1.482 1.00 0.00 H new ATOM 592 N PRO A 37 46.570 -1.603 -5.741 1.00 0.00 N ATOM 593 CA PRO A 37 47.184 -2.955 -5.853 1.00 0.00 C ATOM 594 C PRO A 37 47.895 -3.356 -4.572 1.00 0.00 C ATOM 595 O PRO A 37 47.812 -4.485 -4.132 1.00 0.00 O ATOM 596 CB PRO A 37 48.206 -2.774 -6.962 1.00 0.00 C ATOM 597 CG PRO A 37 48.665 -1.370 -6.790 1.00 0.00 C ATOM 598 CD PRO A 37 47.431 -0.577 -6.355 1.00 0.00 C ATOM 0 HA PRO A 37 46.443 -3.731 -6.045 1.00 0.00 H new ATOM 0 HB2 PRO A 37 49.031 -3.480 -6.866 1.00 0.00 H new ATOM 0 HB3 PRO A 37 47.763 -2.933 -7.945 1.00 0.00 H new ATOM 0 HG2 PRO A 37 49.455 -1.306 -6.041 1.00 0.00 H new ATOM 0 HG3 PRO A 37 49.075 -0.976 -7.720 1.00 0.00 H new ATOM 0 HD2 PRO A 37 47.688 0.210 -5.646 1.00 0.00 H new ATOM 0 HD3 PRO A 37 46.942 -0.096 -7.202 1.00 0.00 H new ATOM 606 N SER A 38 48.643 -2.450 -4.001 1.00 0.00 N ATOM 607 CA SER A 38 49.414 -2.797 -2.785 1.00 0.00 C ATOM 608 C SER A 38 50.378 -3.932 -3.145 1.00 0.00 C ATOM 609 O SER A 38 50.393 -4.981 -2.527 1.00 0.00 O ATOM 610 CB SER A 38 48.427 -3.242 -1.707 1.00 0.00 C ATOM 611 OG SER A 38 48.378 -2.273 -0.664 1.00 0.00 O ATOM 0 H SER A 38 48.750 -1.489 -4.327 1.00 0.00 H new ATOM 0 HA SER A 38 49.986 -1.948 -2.412 1.00 0.00 H new ATOM 0 HB2 SER A 38 47.436 -3.372 -2.141 1.00 0.00 H new ATOM 0 HB3 SER A 38 48.728 -4.209 -1.303 1.00 0.00 H new ATOM 0 HG SER A 38 47.794 -1.533 -0.932 1.00 0.00 H new