USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 234 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -100:sc= 0.104 (180deg=0) USER MOD Single : A 5 SER OG : rot 34:sc= 0.341 USER MOD Single : A 9 MET CE :methyl -124:sc= -1.84 (180deg=-2.19) USER MOD Single : A 10 GLN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 135:sc= 1.12 (180deg=0.852) USER MOD Single : A 16 MET CE :methyl -168:sc= 0 (180deg=-0.171) USER MOD Single : A 18 HIS : no HD1:sc= -0.335 K(o=-0.33,f=-0.98) USER MOD Single : A 23 HIS : no HE2:sc= -0.375 K(o=-0.38,f=-1.2) USER MOD Single : A 28 SER OG : rot 22:sc= 0.917 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.200 -6.737 2.216 1.00 0.00 N ATOM 2 CA GLY A 1 -12.215 -6.180 0.844 1.00 0.00 C ATOM 3 C GLY A 1 -11.440 -4.887 0.762 1.00 0.00 C ATOM 4 O GLY A 1 -11.068 -4.318 1.788 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.489 -7.493 2.276 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.963 -5.984 2.894 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.138 -7.125 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.788 -6.905 0.151 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.245 -6.008 0.531 1.00 0.00 H new ATOM 10 N LEU A 2 -11.198 -4.415 -0.451 1.00 0.00 N ATOM 11 CA LEU A 2 -10.437 -3.193 -0.646 1.00 0.00 C ATOM 12 C LEU A 2 -11.351 -2.091 -1.176 1.00 0.00 C ATOM 13 O LEU A 2 -12.524 -2.336 -1.452 1.00 0.00 O ATOM 14 CB LEU A 2 -9.272 -3.403 -1.631 1.00 0.00 C ATOM 15 CG LEU A 2 -8.250 -4.505 -1.292 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.838 -4.451 0.170 1.00 0.00 C ATOM 17 CD2 LEU A 2 -8.788 -5.882 -1.657 1.00 0.00 C ATOM 0 H LEU A 2 -11.517 -4.859 -1.312 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.022 -2.903 0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.695 -3.625 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.733 -2.460 -1.722 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.359 -4.322 -1.892 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.117 -5.242 0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.385 -3.483 0.385 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.716 -4.589 0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.046 -6.640 -1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.705 -6.074 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.998 -5.919 -2.726 1.00 0.00 H new ATOM 29 N ILE A 3 -10.795 -0.886 -1.313 1.00 0.00 N ATOM 30 CA ILE A 3 -11.505 0.258 -1.901 1.00 0.00 C ATOM 31 C ILE A 3 -12.835 0.539 -1.194 1.00 0.00 C ATOM 32 O ILE A 3 -13.897 0.102 -1.646 1.00 0.00 O ATOM 33 CB ILE A 3 -11.763 0.044 -3.412 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.458 -0.313 -4.128 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.381 1.293 -4.031 1.00 0.00 C ATOM 36 CD1 ILE A 3 -10.633 -0.642 -5.595 1.00 0.00 C ATOM 0 H ILE A 3 -9.841 -0.673 -1.021 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.855 1.123 -1.766 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.464 -0.783 -3.529 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.763 0.521 -4.033 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.002 -1.166 -3.626 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.555 1.124 -5.094 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.328 1.513 -3.538 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.702 2.136 -3.904 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.664 -0.884 -6.032 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.302 -1.497 -5.699 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.059 0.217 -6.112 1.00 0.00 H new ATOM 48 N GLU A 4 -12.775 1.260 -0.082 1.00 0.00 N ATOM 49 CA GLU A 4 -13.980 1.665 0.624 1.00 0.00 C ATOM 50 C GLU A 4 -13.929 3.144 0.980 1.00 0.00 C ATOM 51 O GLU A 4 -14.632 3.958 0.377 1.00 0.00 O ATOM 52 CB GLU A 4 -14.195 0.830 1.890 1.00 0.00 C ATOM 53 CG GLU A 4 -14.390 -0.652 1.617 1.00 0.00 C ATOM 54 CD GLU A 4 -14.812 -1.417 2.851 1.00 0.00 C ATOM 55 OE1 GLU A 4 -16.015 -1.390 3.185 1.00 0.00 O ATOM 56 OE2 GLU A 4 -13.952 -2.059 3.488 1.00 0.00 O ATOM 0 H GLU A 4 -11.906 1.575 0.349 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.822 1.492 -0.046 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.337 0.959 2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -15.067 1.210 2.422 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.143 -0.779 0.839 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.461 -1.073 1.233 1.00 0.00 H new ATOM 63 N SER A 5 -13.071 3.488 1.931 1.00 0.00 N ATOM 64 CA SER A 5 -12.970 4.858 2.422 1.00 0.00 C ATOM 65 C SER A 5 -11.848 4.980 3.454 1.00 0.00 C ATOM 66 O SER A 5 -11.894 4.329 4.500 1.00 0.00 O ATOM 67 CB SER A 5 -14.304 5.290 3.048 1.00 0.00 C ATOM 68 OG SER A 5 -14.724 4.372 4.045 1.00 0.00 O ATOM 0 H SER A 5 -12.431 2.834 2.381 1.00 0.00 H new ATOM 0 HA SER A 5 -12.739 5.511 1.580 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.199 6.283 3.485 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.066 5.362 2.272 1.00 0.00 H new ATOM 0 HG SER A 5 -13.939 4.005 4.503 1.00 0.00 H new ATOM 74 N ILE A 6 -10.844 5.806 3.162 1.00 0.00 N ATOM 75 CA ILE A 6 -9.732 6.012 4.080 1.00 0.00 C ATOM 76 C ILE A 6 -8.735 7.019 3.500 1.00 0.00 C ATOM 77 O ILE A 6 -8.719 7.263 2.288 1.00 0.00 O ATOM 78 CB ILE A 6 -9.017 4.675 4.395 1.00 0.00 C ATOM 79 CG1 ILE A 6 -8.110 4.832 5.615 1.00 0.00 C ATOM 80 CG2 ILE A 6 -8.225 4.181 3.191 1.00 0.00 C ATOM 81 CD1 ILE A 6 -7.543 3.527 6.120 1.00 0.00 C ATOM 0 H ILE A 6 -10.781 6.342 2.296 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.135 6.413 5.010 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.776 3.927 4.623 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.288 5.502 5.362 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.674 5.308 6.417 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.733 3.241 3.440 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.901 4.025 2.350 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.474 4.923 2.920 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.910 3.717 6.987 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.358 2.862 6.405 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.951 3.059 5.333 1.00 0.00 H new ATOM 93 N ALA A 7 -7.934 7.623 4.370 1.00 0.00 N ATOM 94 CA ALA A 7 -6.916 8.577 3.955 1.00 0.00 C ATOM 95 C ALA A 7 -5.685 7.833 3.451 1.00 0.00 C ATOM 96 O ALA A 7 -5.351 6.771 3.965 1.00 0.00 O ATOM 97 CB ALA A 7 -6.548 9.494 5.116 1.00 0.00 C ATOM 0 H ALA A 7 -7.972 7.466 5.377 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.312 9.190 3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.786 10.203 4.792 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.433 10.038 5.445 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.161 8.898 5.942 1.00 0.00 H new ATOM 103 N CYS A 8 -5.008 8.390 2.459 1.00 0.00 N ATOM 104 CA CYS A 8 -3.910 7.688 1.813 1.00 0.00 C ATOM 105 C CYS A 8 -2.614 7.821 2.606 1.00 0.00 C ATOM 106 O CYS A 8 -2.314 8.873 3.172 1.00 0.00 O ATOM 107 CB CYS A 8 -3.709 8.212 0.393 1.00 0.00 C ATOM 108 SG CYS A 8 -3.133 9.938 0.307 1.00 0.00 S ATOM 0 H CYS A 8 -5.198 9.320 2.086 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.172 6.631 1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.988 7.574 -0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.650 8.128 -0.150 1.00 0.00 H new ATOM 113 N MET A 9 -1.866 6.731 2.651 1.00 0.00 N ATOM 114 CA MET A 9 -0.566 6.696 3.299 1.00 0.00 C ATOM 115 C MET A 9 0.519 7.071 2.300 1.00 0.00 C ATOM 116 O MET A 9 0.337 6.924 1.086 1.00 0.00 O ATOM 117 CB MET A 9 -0.295 5.297 3.864 1.00 0.00 C ATOM 118 CG MET A 9 -1.328 4.830 4.885 1.00 0.00 C ATOM 119 SD MET A 9 -1.314 5.807 6.403 1.00 0.00 S ATOM 120 CE MET A 9 0.244 5.299 7.126 1.00 0.00 C ATOM 0 H MET A 9 -2.145 5.842 2.237 1.00 0.00 H new ATOM 0 HA MET A 9 -0.560 7.414 4.119 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.264 4.583 3.041 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.691 5.289 4.330 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.321 4.879 4.437 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.141 3.785 5.131 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.070 4.912 8.130 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.694 4.520 6.510 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.917 6.155 7.178 1.00 0.00 H new ATOM 130 N GLN A 10 1.635 7.562 2.818 1.00 0.00 N ATOM 131 CA GLN A 10 2.756 8.002 1.998 1.00 0.00 C ATOM 132 C GLN A 10 3.549 6.816 1.453 1.00 0.00 C ATOM 133 O GLN A 10 3.277 5.662 1.789 1.00 0.00 O ATOM 134 CB GLN A 10 3.683 8.895 2.829 1.00 0.00 C ATOM 135 CG GLN A 10 2.997 10.113 3.426 1.00 0.00 C ATOM 136 CD GLN A 10 3.905 10.905 4.349 1.00 0.00 C ATOM 137 OE1 GLN A 10 5.207 10.855 4.101 1.00 0.00 O flip ATOM 138 NE2 GLN A 10 3.437 11.549 5.288 1.00 0.00 N flip ATOM 0 H GLN A 10 1.790 7.667 3.821 1.00 0.00 H new ATOM 0 HA GLN A 10 2.355 8.562 1.153 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.115 8.302 3.636 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.509 9.228 2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.651 10.761 2.621 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.114 9.793 3.979 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.429 11.562 5.445 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.057 12.069 5.909 1.00 0.00 H new ATOM 147 N LYS A 11 4.532 7.117 0.614 1.00 0.00 N ATOM 148 CA LYS A 11 5.397 6.099 0.040 1.00 0.00 C ATOM 149 C LYS A 11 6.182 5.382 1.134 1.00 0.00 C ATOM 150 O LYS A 11 6.772 6.019 2.008 1.00 0.00 O ATOM 151 CB LYS A 11 6.353 6.737 -0.973 1.00 0.00 C ATOM 152 CG LYS A 11 7.321 5.751 -1.618 1.00 0.00 C ATOM 153 CD LYS A 11 8.199 6.432 -2.662 1.00 0.00 C ATOM 154 CE LYS A 11 9.266 5.490 -3.213 1.00 0.00 C ATOM 155 NZ LYS A 11 8.682 4.215 -3.709 1.00 0.00 N ATOM 0 H LYS A 11 4.750 8.068 0.315 1.00 0.00 H new ATOM 0 HA LYS A 11 4.778 5.363 -0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.768 7.220 -1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.926 7.519 -0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.950 5.301 -0.850 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.760 4.941 -2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.576 6.793 -3.480 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.679 7.304 -2.219 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.801 5.983 -4.024 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.997 5.275 -2.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.101 3.977 -4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.883 3.454 -3.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.653 4.322 -3.814 1.00 0.00 H new ATOM 169 N GLY A 12 6.168 4.057 1.092 1.00 0.00 N ATOM 170 CA GLY A 12 6.888 3.274 2.076 1.00 0.00 C ATOM 171 C GLY A 12 6.112 3.086 3.364 1.00 0.00 C ATOM 172 O GLY A 12 6.661 2.613 4.362 1.00 0.00 O ATOM 0 H GLY A 12 5.669 3.509 0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.123 2.297 1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.837 3.762 2.298 1.00 0.00 H new ATOM 176 N LEU A 13 4.844 3.468 3.360 1.00 0.00 N ATOM 177 CA LEU A 13 4.011 3.325 4.540 1.00 0.00 C ATOM 178 C LEU A 13 3.033 2.169 4.368 1.00 0.00 C ATOM 179 O LEU A 13 2.710 1.783 3.243 1.00 0.00 O ATOM 180 CB LEU A 13 3.251 4.622 4.820 1.00 0.00 C ATOM 181 CG LEU A 13 4.112 5.836 5.178 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.251 6.911 5.801 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.247 5.463 6.119 1.00 0.00 C ATOM 0 H LEU A 13 4.372 3.878 2.554 1.00 0.00 H new ATOM 0 HA LEU A 13 4.658 3.110 5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.656 4.869 3.941 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.553 4.442 5.637 1.00 0.00 H new ATOM 0 HG LEU A 13 4.557 6.214 4.258 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.870 7.772 6.053 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.479 7.214 5.094 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.783 6.523 6.706 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.835 6.351 6.350 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.835 5.051 7.040 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.885 4.719 5.642 1.00 0.00 H new ATOM 195 N PRO A 14 2.564 1.598 5.490 1.00 0.00 N ATOM 196 CA PRO A 14 1.631 0.465 5.485 1.00 0.00 C ATOM 197 C PRO A 14 0.262 0.853 4.951 1.00 0.00 C ATOM 198 O PRO A 14 -0.313 1.855 5.378 1.00 0.00 O ATOM 199 CB PRO A 14 1.514 0.066 6.965 1.00 0.00 C ATOM 200 CG PRO A 14 2.610 0.789 7.671 1.00 0.00 C ATOM 201 CD PRO A 14 2.901 2.017 6.858 1.00 0.00 C ATOM 0 HA PRO A 14 1.988 -0.339 4.841 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.540 0.343 7.368 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.615 -1.012 7.088 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.309 1.056 8.684 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.497 0.161 7.757 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.298 2.866 7.180 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.945 2.318 6.942 1.00 0.00 H new ATOM 209 N CYS A 15 -0.255 0.069 4.020 1.00 0.00 N ATOM 210 CA CYS A 15 -1.590 0.297 3.505 1.00 0.00 C ATOM 211 C CYS A 15 -2.300 -1.039 3.345 1.00 0.00 C ATOM 212 O CYS A 15 -1.760 -1.971 2.750 1.00 0.00 O ATOM 213 CB CYS A 15 -1.534 1.061 2.176 1.00 0.00 C ATOM 214 SG CYS A 15 -1.005 0.071 0.740 1.00 0.00 S ATOM 0 H CYS A 15 0.230 -0.728 3.608 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.151 0.911 4.209 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.521 1.474 1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.853 1.905 2.288 1.00 0.00 H new ATOM 219 N MET A 16 -3.498 -1.145 3.899 1.00 0.00 N ATOM 220 CA MET A 16 -4.207 -2.422 3.910 1.00 0.00 C ATOM 221 C MET A 16 -5.371 -2.404 2.933 1.00 0.00 C ATOM 222 O MET A 16 -5.733 -3.432 2.363 1.00 0.00 O ATOM 223 CB MET A 16 -4.696 -2.797 5.323 1.00 0.00 C ATOM 224 CG MET A 16 -3.577 -3.200 6.280 1.00 0.00 C ATOM 225 SD MET A 16 -2.429 -1.857 6.651 1.00 0.00 S ATOM 226 CE MET A 16 -1.039 -2.783 7.298 1.00 0.00 C ATOM 0 H MET A 16 -3.998 -0.374 4.343 1.00 0.00 H new ATOM 0 HA MET A 16 -3.497 -3.186 3.594 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.235 -1.950 5.747 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.407 -3.620 5.244 1.00 0.00 H new ATOM 0 HG2 MET A 16 -4.017 -3.559 7.210 1.00 0.00 H new ATOM 0 HG3 MET A 16 -3.022 -4.033 5.848 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.333 -2.099 7.769 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.393 -3.503 8.036 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.543 -3.312 6.484 1.00 0.00 H new ATOM 236 N GLU A 17 -5.954 -1.235 2.747 1.00 0.00 N ATOM 237 CA GLU A 17 -7.008 -1.054 1.772 1.00 0.00 C ATOM 238 C GLU A 17 -6.413 -0.462 0.496 1.00 0.00 C ATOM 239 O GLU A 17 -5.496 0.337 0.575 1.00 0.00 O ATOM 240 CB GLU A 17 -8.094 -0.145 2.356 1.00 0.00 C ATOM 241 CG GLU A 17 -9.263 0.094 1.426 1.00 0.00 C ATOM 242 CD GLU A 17 -10.364 0.898 2.078 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.863 0.478 3.138 1.00 0.00 O ATOM 244 OE2 GLU A 17 -10.733 1.950 1.528 1.00 0.00 O ATOM 0 H GLU A 17 -5.711 -0.390 3.265 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.466 -2.012 1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.464 -0.586 3.281 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.648 0.815 2.617 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.914 0.617 0.535 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.663 -0.865 1.097 1.00 0.00 H new ATOM 251 N HIS A 18 -6.901 -0.871 -0.671 1.00 0.00 N ATOM 252 CA HIS A 18 -6.286 -0.471 -1.947 1.00 0.00 C ATOM 253 C HIS A 18 -6.060 1.042 -2.029 1.00 0.00 C ATOM 254 O HIS A 18 -4.988 1.497 -2.433 1.00 0.00 O ATOM 255 CB HIS A 18 -7.158 -0.932 -3.116 1.00 0.00 C ATOM 256 CG HIS A 18 -6.518 -0.770 -4.460 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.559 -1.629 -4.944 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.714 0.153 -5.424 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.186 -1.237 -6.144 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.873 -0.157 -6.463 1.00 0.00 N ATOM 0 H HIS A 18 -7.716 -1.476 -0.767 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.310 -0.952 -2.004 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.414 -1.982 -2.972 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -8.092 -0.371 -3.101 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.405 0.982 -5.385 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.443 -1.718 -6.763 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.792 0.362 -7.337 1.00 0.00 H new ATOM 269 N VAL A 19 -7.063 1.807 -1.622 1.00 0.00 N ATOM 270 CA VAL A 19 -7.008 3.261 -1.705 1.00 0.00 C ATOM 271 C VAL A 19 -6.290 3.872 -0.500 1.00 0.00 C ATOM 272 O VAL A 19 -6.130 5.090 -0.408 1.00 0.00 O ATOM 273 CB VAL A 19 -8.417 3.862 -1.822 1.00 0.00 C ATOM 274 CG1 VAL A 19 -9.148 3.269 -3.012 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.208 3.651 -0.544 1.00 0.00 C ATOM 0 H VAL A 19 -7.931 1.442 -1.228 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.440 3.503 -2.603 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.317 4.936 -1.978 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.145 3.705 -3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.593 3.486 -3.925 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.232 2.190 -2.886 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.201 4.086 -0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.300 2.583 -0.345 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.692 4.132 0.287 1.00 0.00 H new ATOM 285 N ASP A 20 -5.858 3.016 0.416 1.00 0.00 N ATOM 286 CA ASP A 20 -5.122 3.450 1.605 1.00 0.00 C ATOM 287 C ASP A 20 -3.718 3.867 1.198 1.00 0.00 C ATOM 288 O ASP A 20 -2.989 4.492 1.953 1.00 0.00 O ATOM 289 CB ASP A 20 -5.063 2.320 2.646 1.00 0.00 C ATOM 290 CG ASP A 20 -4.505 2.747 3.990 1.00 0.00 C ATOM 291 OD1 ASP A 20 -4.664 3.918 4.374 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.926 1.884 4.686 1.00 0.00 O ATOM 0 H ASP A 20 -6.004 2.008 0.361 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.637 4.298 2.056 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.067 1.921 2.791 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.452 1.508 2.252 1.00 0.00 H new ATOM 297 N CYS A 21 -3.346 3.511 -0.017 1.00 0.00 N ATOM 298 CA CYS A 21 -2.085 3.946 -0.579 1.00 0.00 C ATOM 299 C CYS A 21 -2.313 5.141 -1.487 1.00 0.00 C ATOM 300 O CYS A 21 -3.186 5.113 -2.354 1.00 0.00 O ATOM 301 CB CYS A 21 -1.425 2.824 -1.377 1.00 0.00 C ATOM 302 SG CYS A 21 0.198 3.276 -2.061 1.00 0.00 S ATOM 0 H CYS A 21 -3.903 2.920 -0.634 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.425 4.224 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.309 1.952 -0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.086 2.533 -2.193 1.00 0.00 H new ATOM 307 N CYS A 22 -1.530 6.190 -1.295 1.00 0.00 N ATOM 308 CA CYS A 22 -1.643 7.372 -2.143 1.00 0.00 C ATOM 309 C CYS A 22 -1.010 7.113 -3.504 1.00 0.00 C ATOM 310 O CYS A 22 -1.140 7.915 -4.425 1.00 0.00 O ATOM 311 CB CYS A 22 -1.025 8.607 -1.476 1.00 0.00 C ATOM 312 SG CYS A 22 -2.135 10.057 -1.460 1.00 0.00 S ATOM 0 H CYS A 22 -0.816 6.251 -0.569 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.703 7.579 -2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.751 8.358 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.104 8.870 -1.997 1.00 0.00 H new ATOM 317 N HIS A 23 -0.316 5.986 -3.628 1.00 0.00 N ATOM 318 CA HIS A 23 0.223 5.576 -4.919 1.00 0.00 C ATOM 319 C HIS A 23 -0.704 4.564 -5.585 1.00 0.00 C ATOM 320 O HIS A 23 -0.411 4.050 -6.663 1.00 0.00 O ATOM 321 CB HIS A 23 1.640 5.004 -4.789 1.00 0.00 C ATOM 322 CG HIS A 23 2.670 6.038 -4.453 1.00 0.00 C ATOM 323 ND1 HIS A 23 3.563 6.536 -5.375 1.00 0.00 N ATOM 324 CD2 HIS A 23 2.947 6.673 -3.290 1.00 0.00 C ATOM 325 CE1 HIS A 23 4.342 7.428 -4.795 1.00 0.00 C ATOM 326 NE2 HIS A 23 3.988 7.534 -3.528 1.00 0.00 N ATOM 0 H HIS A 23 -0.115 5.347 -2.859 1.00 0.00 H new ATOM 0 HA HIS A 23 0.286 6.465 -5.547 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.644 4.234 -4.018 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.915 4.518 -5.725 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.614 6.258 -6.355 1.00 0.00 H new ATOM 0 HD2 HIS A 23 2.441 6.528 -2.347 1.00 0.00 H new ATOM 0 HE1 HIS A 23 5.136 7.979 -5.276 1.00 0.00 H new ATOM 335 N GLY A 24 -1.819 4.273 -4.919 1.00 0.00 N ATOM 336 CA GLY A 24 -2.880 3.493 -5.525 1.00 0.00 C ATOM 337 C GLY A 24 -2.636 1.996 -5.557 1.00 0.00 C ATOM 338 O GLY A 24 -3.499 1.249 -6.004 1.00 0.00 O ATOM 0 H GLY A 24 -2.005 4.568 -3.961 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.806 3.684 -4.983 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.031 3.843 -6.546 1.00 0.00 H new ATOM 342 N VAL A 25 -1.485 1.538 -5.090 1.00 0.00 N ATOM 343 CA VAL A 25 -1.173 0.117 -5.165 1.00 0.00 C ATOM 344 C VAL A 25 -0.789 -0.451 -3.804 1.00 0.00 C ATOM 345 O VAL A 25 0.269 -0.125 -3.261 1.00 0.00 O ATOM 346 CB VAL A 25 -0.033 -0.157 -6.158 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.179 -1.650 -6.309 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.323 0.486 -7.505 1.00 0.00 C ATOM 0 H VAL A 25 -0.762 2.116 -4.662 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.081 -0.377 -5.512 1.00 0.00 H new ATOM 0 HB VAL A 25 0.882 0.286 -5.766 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.989 -1.833 -7.015 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.437 -2.081 -5.341 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.736 -2.112 -6.679 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.498 0.279 -8.191 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.248 0.077 -7.912 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.427 1.564 -7.379 1.00 0.00 H new ATOM 358 N CYS A 26 -1.656 -1.293 -3.258 1.00 0.00 N ATOM 359 CA CYS A 26 -1.369 -1.969 -2.000 1.00 0.00 C ATOM 360 C CYS A 26 -1.033 -3.439 -2.228 1.00 0.00 C ATOM 361 O CYS A 26 -1.905 -4.248 -2.544 1.00 0.00 O ATOM 362 CB CYS A 26 -2.551 -1.828 -1.042 1.00 0.00 C ATOM 363 SG CYS A 26 -2.712 -0.159 -0.338 1.00 0.00 S ATOM 0 H CYS A 26 -2.562 -1.524 -3.665 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.496 -1.495 -1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.470 -2.082 -1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.440 -2.548 -0.231 1.00 0.00 H new ATOM 368 N ASP A 27 0.236 -3.771 -2.065 1.00 0.00 N ATOM 369 CA ASP A 27 0.714 -5.140 -2.222 1.00 0.00 C ATOM 370 C ASP A 27 1.804 -5.382 -1.196 1.00 0.00 C ATOM 371 O ASP A 27 2.622 -4.485 -0.989 1.00 0.00 O ATOM 372 CB ASP A 27 1.264 -5.344 -3.635 1.00 0.00 C ATOM 373 CG ASP A 27 1.702 -6.771 -3.889 1.00 0.00 C ATOM 374 OD1 ASP A 27 0.834 -7.667 -3.912 1.00 0.00 O ATOM 375 OD2 ASP A 27 2.913 -7.004 -4.080 1.00 0.00 O ATOM 0 H ASP A 27 0.966 -3.102 -1.820 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.104 -5.844 -2.070 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.500 -5.068 -4.362 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.110 -4.675 -3.792 1.00 0.00 H new ATOM 380 N SER A 28 1.823 -6.564 -0.549 1.00 0.00 N ATOM 381 CA SER A 28 2.729 -6.794 0.583 1.00 0.00 C ATOM 382 C SER A 28 2.568 -5.620 1.541 1.00 0.00 C ATOM 383 O SER A 28 3.480 -4.813 1.718 1.00 0.00 O ATOM 384 CB SER A 28 4.192 -7.014 0.138 1.00 0.00 C ATOM 385 OG SER A 28 4.664 -5.986 -0.717 1.00 0.00 O ATOM 0 H SER A 28 1.231 -7.359 -0.789 1.00 0.00 H new ATOM 0 HA SER A 28 2.464 -7.721 1.092 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.831 -7.070 1.019 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.271 -7.973 -0.375 1.00 0.00 H new ATOM 0 HG SER A 28 4.121 -5.180 -0.591 1.00 0.00 H new ATOM 391 N LEU A 29 1.388 -5.575 2.168 1.00 0.00 N ATOM 392 CA LEU A 29 0.649 -4.339 2.426 1.00 0.00 C ATOM 393 C LEU A 29 1.517 -3.187 2.919 1.00 0.00 C ATOM 394 O LEU A 29 1.687 -2.938 4.114 1.00 0.00 O ATOM 395 CB LEU A 29 -0.462 -4.629 3.442 1.00 0.00 C ATOM 396 CG LEU A 29 -1.472 -5.701 3.013 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.527 -5.914 4.085 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.126 -5.327 1.695 1.00 0.00 C ATOM 0 H LEU A 29 0.914 -6.409 2.515 1.00 0.00 H new ATOM 0 HA LEU A 29 0.237 -4.011 1.472 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.003 -4.939 4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.001 -3.703 3.642 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.929 -6.636 2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.231 -6.679 3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.047 -6.236 5.009 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.062 -4.980 4.260 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.838 -6.101 1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.648 -4.376 1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.362 -5.235 0.923 1.00 0.00 H new ATOM 410 N PHE A 30 2.017 -2.484 1.915 1.00 0.00 N ATOM 411 CA PHE A 30 2.659 -1.192 2.011 1.00 0.00 C ATOM 412 C PHE A 30 2.415 -0.517 0.676 1.00 0.00 C ATOM 413 O PHE A 30 2.016 -1.196 -0.277 1.00 0.00 O ATOM 414 CB PHE A 30 4.175 -1.319 2.243 1.00 0.00 C ATOM 415 CG PHE A 30 4.576 -1.749 3.622 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.770 -0.812 4.620 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.779 -3.084 3.916 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.157 -1.199 5.884 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.165 -3.480 5.179 1.00 0.00 C ATOM 420 CZ PHE A 30 5.353 -2.535 6.167 1.00 0.00 C ATOM 0 H PHE A 30 1.981 -2.825 0.955 1.00 0.00 H new ATOM 0 HA PHE A 30 2.257 -0.630 2.854 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.578 -2.034 1.525 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.641 -0.357 2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.616 0.235 4.406 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.633 -3.827 3.146 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.307 -0.456 6.654 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.320 -4.527 5.395 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.653 -2.840 7.159 1.00 0.00 H new ATOM 430 N CYS A 31 2.618 0.783 0.581 1.00 0.00 N ATOM 431 CA CYS A 31 2.642 1.417 -0.728 1.00 0.00 C ATOM 432 C CYS A 31 3.754 0.803 -1.571 1.00 0.00 C ATOM 433 O CYS A 31 4.941 1.027 -1.318 1.00 0.00 O ATOM 434 CB CYS A 31 2.823 2.931 -0.625 1.00 0.00 C ATOM 435 SG CYS A 31 1.262 3.843 -0.428 1.00 0.00 S ATOM 0 H CYS A 31 2.766 1.410 1.372 1.00 0.00 H new ATOM 0 HA CYS A 31 1.679 1.241 -1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.473 3.153 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.332 3.289 -1.520 1.00 0.00 H new ATOM 440 N LEU A 32 3.346 -0.014 -2.541 1.00 0.00 N ATOM 441 CA LEU A 32 4.272 -0.715 -3.420 1.00 0.00 C ATOM 442 C LEU A 32 5.120 0.278 -4.206 1.00 0.00 C ATOM 443 O LEU A 32 6.336 0.122 -4.327 1.00 0.00 O ATOM 444 CB LEU A 32 3.487 -1.603 -4.385 1.00 0.00 C ATOM 445 CG LEU A 32 4.338 -2.453 -5.324 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.972 -3.617 -4.579 1.00 0.00 C ATOM 447 CD2 LEU A 32 3.501 -2.938 -6.492 1.00 0.00 C ATOM 0 H LEU A 32 2.364 -0.207 -2.737 1.00 0.00 H new ATOM 0 HA LEU A 32 4.935 -1.332 -2.813 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.845 -2.265 -3.804 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.833 -0.970 -4.986 1.00 0.00 H new ATOM 0 HG LEU A 32 5.147 -1.836 -5.715 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.573 -4.207 -5.270 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.608 -3.235 -3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.190 -4.244 -4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.118 -3.543 -7.156 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.671 -3.539 -6.120 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.111 -2.081 -7.041 1.00 0.00 H new ATOM 459 N TYR A 33 4.461 1.295 -4.733 1.00 0.00 N ATOM 460 CA TYR A 33 5.131 2.352 -5.475 1.00 0.00 C ATOM 461 C TYR A 33 5.336 3.565 -4.579 1.00 0.00 C ATOM 462 O TYR A 33 6.317 4.310 -4.797 1.00 0.00 O ATOM 463 CB TYR A 33 4.316 2.745 -6.709 1.00 0.00 C ATOM 464 CG TYR A 33 4.281 1.687 -7.783 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.285 1.613 -8.737 1.00 0.00 C ATOM 466 CD2 TYR A 33 3.242 0.771 -7.852 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.253 0.658 -9.730 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.202 -0.190 -8.839 1.00 0.00 C ATOM 469 CZ TYR A 33 4.209 -0.244 -9.777 1.00 0.00 C ATOM 470 OH TYR A 33 4.170 -1.198 -10.768 1.00 0.00 O ATOM 471 OXT TYR A 33 4.520 3.757 -3.653 1.00 0.00 O ATOM 0 H TYR A 33 3.450 1.413 -4.660 1.00 0.00 H new ATOM 0 HA TYR A 33 6.102 1.982 -5.805 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.295 2.969 -6.401 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.731 3.661 -7.129 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.105 2.315 -8.701 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.450 0.811 -7.119 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.041 0.615 -10.468 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.386 -0.896 -8.877 1.00 0.00 H new ATOM 0 HH TYR A 33 3.370 -1.753 -10.656 1.00 0.00 H new TER 481 TYR A 33