USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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+ -160:sc= 0.197 (180deg=0.1) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0541) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -165:sc= 0.372 USER MOD Single : A 18 SER OG : rot 39:sc= 0.738 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.0148 X(o=0.015,f=0) USER MOD Single : A 23 SER OG : rot -135:sc= 0.796 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.015 9.356 0.272 1.00 0.00 N ATOM 2 CA GLY A 1 -3.546 10.387 1.240 1.00 0.00 C ATOM 3 C GLY A 1 -2.472 9.786 2.150 1.00 0.00 C ATOM 4 O GLY A 1 -1.327 9.653 1.763 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.470 9.822 -0.539 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.203 8.797 -0.061 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.700 8.728 0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.144 11.247 0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.383 10.747 1.838 1.00 0.00 H new ATOM 10 N CYS A 2 -2.834 9.422 3.356 1.00 0.00 N ATOM 11 CA CYS A 2 -1.837 8.824 4.294 1.00 0.00 C ATOM 12 C CYS A 2 -2.198 7.363 4.589 1.00 0.00 C ATOM 13 O CYS A 2 -2.720 7.039 5.640 1.00 0.00 O ATOM 14 CB CYS A 2 -1.922 9.673 5.564 1.00 0.00 C ATOM 15 SG CYS A 2 -0.673 9.109 6.749 1.00 0.00 S ATOM 0 H CYS A 2 -3.778 9.514 3.730 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.829 8.821 3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.763 10.724 5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.917 9.594 6.002 1.00 0.00 H new ATOM 20 N GLY A 3 -1.918 6.482 3.664 1.00 0.00 N ATOM 21 CA GLY A 3 -2.236 5.040 3.876 1.00 0.00 C ATOM 22 C GLY A 3 -0.974 4.298 4.325 1.00 0.00 C ATOM 23 O GLY A 3 0.084 4.450 3.742 1.00 0.00 O ATOM 0 H GLY A 3 -1.481 6.701 2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.018 4.936 4.628 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.619 4.602 2.954 1.00 0.00 H new ATOM 27 N GLY A 4 -1.081 3.495 5.355 1.00 0.00 N ATOM 28 CA GLY A 4 0.106 2.736 5.846 1.00 0.00 C ATOM 29 C GLY A 4 -0.353 1.492 6.616 1.00 0.00 C ATOM 30 O GLY A 4 -1.300 1.542 7.379 1.00 0.00 O ATOM 0 H GLY A 4 -1.942 3.334 5.877 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.734 2.443 5.005 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.713 3.371 6.492 1.00 0.00 H new ATOM 34 N LEU A 5 0.324 0.380 6.421 1.00 0.00 N ATOM 35 CA LEU A 5 -0.037 -0.891 7.132 1.00 0.00 C ATOM 36 C LEU A 5 -1.489 -1.301 6.835 1.00 0.00 C ATOM 37 O LEU A 5 -2.407 -0.930 7.542 1.00 0.00 O ATOM 38 CB LEU A 5 0.155 -0.595 8.629 1.00 0.00 C ATOM 39 CG LEU A 5 1.535 -1.086 9.086 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.658 -2.594 8.843 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.629 -0.353 8.301 1.00 0.00 C ATOM 0 H LEU A 5 1.122 0.300 5.790 1.00 0.00 H new ATOM 0 HA LEU A 5 0.586 -1.723 6.802 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.061 0.475 8.812 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.626 -1.087 9.209 1.00 0.00 H new ATOM 0 HG LEU A 5 1.651 -0.882 10.150 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.640 -2.936 9.170 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.885 -3.118 9.406 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.536 -2.802 7.780 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.608 -0.704 8.628 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.509 -0.553 7.236 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.549 0.719 8.480 1.00 0.00 H new ATOM 53 N MET A 6 -1.691 -2.067 5.784 1.00 0.00 N ATOM 54 CA MET A 6 -3.070 -2.522 5.407 1.00 0.00 C ATOM 55 C MET A 6 -3.995 -1.315 5.231 1.00 0.00 C ATOM 56 O MET A 6 -5.136 -1.322 5.656 1.00 0.00 O ATOM 57 CB MET A 6 -3.540 -3.421 6.561 1.00 0.00 C ATOM 58 CG MET A 6 -2.964 -4.829 6.382 1.00 0.00 C ATOM 59 SD MET A 6 -4.213 -5.912 5.644 1.00 0.00 S ATOM 60 CE MET A 6 -3.531 -7.480 6.235 1.00 0.00 C ATOM 0 H MET A 6 -0.950 -2.399 5.166 1.00 0.00 H new ATOM 0 HA MET A 6 -3.080 -3.062 4.460 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.218 -3.004 7.515 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.629 -3.463 6.583 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.080 -4.792 5.746 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.647 -5.228 7.346 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.157 -8.302 5.889 1.00 0.00 H new ATOM 0 HE2 MET A 6 -2.520 -7.606 5.848 1.00 0.00 H new ATOM 0 HE3 MET A 6 -3.504 -7.477 7.325 1.00 0.00 H new ATOM 70 N ALA A 7 -3.506 -0.278 4.601 1.00 0.00 N ATOM 71 CA ALA A 7 -4.346 0.940 4.387 1.00 0.00 C ATOM 72 C ALA A 7 -5.235 0.759 3.152 1.00 0.00 C ATOM 73 O ALA A 7 -4.767 0.389 2.096 1.00 0.00 O ATOM 74 CB ALA A 7 -3.350 2.078 4.167 1.00 0.00 C ATOM 0 H ALA A 7 -2.560 -0.221 4.225 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.008 1.137 5.230 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.892 3.009 4.002 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.713 2.179 5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.733 1.858 3.296 1.00 0.00 H new ATOM 80 N GLY A 8 -6.514 1.016 3.280 1.00 0.00 N ATOM 81 CA GLY A 8 -7.434 0.856 2.112 1.00 0.00 C ATOM 82 C GLY A 8 -7.003 1.797 0.983 1.00 0.00 C ATOM 83 O GLY A 8 -7.187 2.996 1.060 1.00 0.00 O ATOM 0 H GLY A 8 -6.960 1.329 4.142 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.419 -0.177 1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.459 1.076 2.411 1.00 0.00 H new ATOM 87 N CYS A 9 -6.425 1.259 -0.062 1.00 0.00 N ATOM 88 CA CYS A 9 -5.976 2.115 -1.202 1.00 0.00 C ATOM 89 C CYS A 9 -7.045 2.145 -2.292 1.00 0.00 C ATOM 90 O CYS A 9 -7.427 3.198 -2.767 1.00 0.00 O ATOM 91 CB CYS A 9 -4.703 1.450 -1.727 1.00 0.00 C ATOM 92 SG CYS A 9 -3.278 2.044 -0.788 1.00 0.00 S ATOM 0 H CYS A 9 -6.245 0.261 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.801 3.146 -0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.784 0.367 -1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.573 1.675 -2.786 1.00 0.00 H new ATOM 97 N ASP A 10 -7.521 0.991 -2.693 1.00 0.00 N ATOM 98 CA ASP A 10 -8.565 0.915 -3.762 1.00 0.00 C ATOM 99 C ASP A 10 -8.009 1.473 -5.079 1.00 0.00 C ATOM 100 O ASP A 10 -8.596 2.340 -5.698 1.00 0.00 O ATOM 101 CB ASP A 10 -9.740 1.763 -3.248 1.00 0.00 C ATOM 102 CG ASP A 10 -11.053 1.312 -3.907 1.00 0.00 C ATOM 103 OD1 ASP A 10 -11.001 0.751 -4.992 1.00 0.00 O ATOM 104 OD2 ASP A 10 -12.095 1.539 -3.311 1.00 0.00 O ATOM 0 H ASP A 10 -7.227 0.088 -2.320 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.879 -0.109 -3.964 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.818 1.669 -2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.559 2.816 -3.465 1.00 0.00 H new ATOM 109 N GLY A 11 -6.873 0.977 -5.503 1.00 0.00 N ATOM 110 CA GLY A 11 -6.258 1.463 -6.768 1.00 0.00 C ATOM 111 C GLY A 11 -4.752 1.210 -6.717 1.00 0.00 C ATOM 112 O GLY A 11 -4.077 1.629 -5.795 1.00 0.00 O ATOM 0 H GLY A 11 -6.344 0.251 -5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.698 0.949 -7.622 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.457 2.527 -6.899 1.00 0.00 H new ATOM 116 N LYS A 12 -4.219 0.525 -7.698 1.00 0.00 N ATOM 117 CA LYS A 12 -2.748 0.240 -7.708 1.00 0.00 C ATOM 118 C LYS A 12 -1.939 1.545 -7.797 1.00 0.00 C ATOM 119 O LYS A 12 -0.757 1.567 -7.504 1.00 0.00 O ATOM 120 CB LYS A 12 -2.503 -0.626 -8.949 1.00 0.00 C ATOM 121 CG LYS A 12 -2.919 0.136 -10.216 1.00 0.00 C ATOM 122 CD LYS A 12 -4.064 -0.606 -10.907 1.00 0.00 C ATOM 123 CE LYS A 12 -4.951 0.397 -11.654 1.00 0.00 C ATOM 124 NZ LYS A 12 -5.997 0.802 -10.672 1.00 0.00 N ATOM 0 H LYS A 12 -4.737 0.150 -8.493 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.434 -0.263 -6.794 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.449 -0.899 -9.009 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.069 -1.554 -8.871 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.231 1.148 -9.958 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.070 0.227 -10.893 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.665 -1.343 -11.604 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.655 -1.151 -10.170 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.374 1.258 -11.992 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.397 -0.055 -12.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.690 1.422 -11.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.480 -0.045 -10.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.553 1.312 -9.882 1.00 0.00 H new ATOM 138 N SER A 13 -2.563 2.629 -8.196 1.00 0.00 N ATOM 139 CA SER A 13 -1.828 3.927 -8.301 1.00 0.00 C ATOM 140 C SER A 13 -2.249 4.880 -7.171 1.00 0.00 C ATOM 141 O SER A 13 -2.142 6.086 -7.298 1.00 0.00 O ATOM 142 CB SER A 13 -2.226 4.496 -9.664 1.00 0.00 C ATOM 143 OG SER A 13 -1.142 5.249 -10.194 1.00 0.00 O ATOM 0 H SER A 13 -3.549 2.669 -8.453 1.00 0.00 H new ATOM 0 HA SER A 13 -0.750 3.797 -8.211 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.490 3.687 -10.346 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.108 5.128 -9.563 1.00 0.00 H new ATOM 0 HG SER A 13 -1.393 5.614 -11.068 1.00 0.00 H new ATOM 149 N THR A 14 -2.717 4.350 -6.065 1.00 0.00 N ATOM 150 CA THR A 14 -3.134 5.229 -4.931 1.00 0.00 C ATOM 151 C THR A 14 -1.897 5.674 -4.137 1.00 0.00 C ATOM 152 O THR A 14 -1.042 4.875 -3.802 1.00 0.00 O ATOM 153 CB THR A 14 -4.066 4.362 -4.070 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.337 4.279 -4.698 1.00 0.00 O ATOM 155 CG2 THR A 14 -4.223 4.987 -2.680 1.00 0.00 C ATOM 0 H THR A 14 -2.827 3.349 -5.901 1.00 0.00 H new ATOM 0 HA THR A 14 -3.637 6.136 -5.266 1.00 0.00 H new ATOM 0 HB THR A 14 -3.639 3.364 -3.966 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.997 3.943 -4.057 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.885 4.367 -2.075 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.247 5.053 -2.199 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.649 5.986 -2.776 1.00 0.00 H new ATOM 163 N PHE A 15 -1.797 6.946 -3.842 1.00 0.00 N ATOM 164 CA PHE A 15 -0.618 7.453 -3.076 1.00 0.00 C ATOM 165 C PHE A 15 -0.818 7.212 -1.575 1.00 0.00 C ATOM 166 O PHE A 15 -1.900 7.388 -1.046 1.00 0.00 O ATOM 167 CB PHE A 15 -0.558 8.954 -3.383 1.00 0.00 C ATOM 168 CG PHE A 15 0.721 9.542 -2.830 1.00 0.00 C ATOM 169 CD1 PHE A 15 1.961 9.120 -3.326 1.00 0.00 C ATOM 170 CD2 PHE A 15 0.666 10.512 -1.822 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.143 9.668 -2.816 1.00 0.00 C ATOM 172 CE2 PHE A 15 1.848 11.061 -1.312 1.00 0.00 C ATOM 173 CZ PHE A 15 3.088 10.638 -1.808 1.00 0.00 C ATOM 0 H PHE A 15 -2.482 7.656 -4.099 1.00 0.00 H new ATOM 0 HA PHE A 15 0.306 6.946 -3.355 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.607 9.116 -4.460 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.419 9.458 -2.945 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.005 8.371 -4.103 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.290 10.837 -1.438 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.098 9.343 -3.200 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.804 11.811 -0.536 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.001 11.060 -1.413 1.00 0.00 H new ATOM 183 N CYS A 16 0.221 6.808 -0.888 1.00 0.00 N ATOM 184 CA CYS A 16 0.105 6.547 0.580 1.00 0.00 C ATOM 185 C CYS A 16 0.857 7.627 1.375 1.00 0.00 C ATOM 186 O CYS A 16 1.216 8.660 0.839 1.00 0.00 O ATOM 187 CB CYS A 16 0.725 5.160 0.774 1.00 0.00 C ATOM 188 SG CYS A 16 -0.484 3.904 0.279 1.00 0.00 S ATOM 0 H CYS A 16 1.148 6.647 -1.282 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.924 6.577 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.633 5.066 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.012 5.017 1.816 1.00 0.00 H new ATOM 193 N CYS A 17 1.081 7.410 2.651 1.00 0.00 N ATOM 194 CA CYS A 17 1.788 8.447 3.472 1.00 0.00 C ATOM 195 C CYS A 17 3.292 8.461 3.171 1.00 0.00 C ATOM 196 O CYS A 17 3.785 9.361 2.518 1.00 0.00 O ATOM 197 CB CYS A 17 1.520 8.066 4.933 1.00 0.00 C ATOM 198 SG CYS A 17 1.090 9.556 5.868 1.00 0.00 S ATOM 0 H CYS A 17 0.807 6.567 3.156 1.00 0.00 H new ATOM 0 HA CYS A 17 1.427 9.451 3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.709 7.340 4.989 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.401 7.593 5.365 1.00 0.00 H new ATOM 203 N SER A 18 4.027 7.487 3.644 1.00 0.00 N ATOM 204 CA SER A 18 5.501 7.461 3.387 1.00 0.00 C ATOM 205 C SER A 18 6.056 6.046 3.571 1.00 0.00 C ATOM 206 O SER A 18 5.872 5.426 4.603 1.00 0.00 O ATOM 207 CB SER A 18 6.103 8.411 4.426 1.00 0.00 C ATOM 208 OG SER A 18 6.247 9.705 3.851 1.00 0.00 O ATOM 0 H SER A 18 3.671 6.708 4.197 1.00 0.00 H new ATOM 0 HA SER A 18 5.742 7.762 2.367 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.461 8.460 5.306 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.072 8.038 4.759 1.00 0.00 H new ATOM 0 HG SER A 18 5.475 9.896 3.278 1.00 0.00 H new ATOM 214 N GLY A 19 6.737 5.533 2.575 1.00 0.00 N ATOM 215 CA GLY A 19 7.311 4.158 2.679 1.00 0.00 C ATOM 216 C GLY A 19 6.194 3.114 2.571 1.00 0.00 C ATOM 217 O GLY A 19 6.333 2.002 3.045 1.00 0.00 O ATOM 0 H GLY A 19 6.920 6.010 1.692 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.045 4.001 1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.835 4.045 3.628 1.00 0.00 H new ATOM 221 N TYR A 20 5.090 3.460 1.948 1.00 0.00 N ATOM 222 CA TYR A 20 3.966 2.486 1.807 1.00 0.00 C ATOM 223 C TYR A 20 3.514 2.416 0.346 1.00 0.00 C ATOM 224 O TYR A 20 3.401 3.423 -0.328 1.00 0.00 O ATOM 225 CB TYR A 20 2.838 3.035 2.688 1.00 0.00 C ATOM 226 CG TYR A 20 3.245 2.977 4.142 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.648 1.764 4.713 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.219 4.140 4.918 1.00 0.00 C ATOM 229 CE1 TYR A 20 4.024 1.715 6.057 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.594 4.091 6.264 1.00 0.00 C ATOM 231 CZ TYR A 20 3.997 2.879 6.835 1.00 0.00 C ATOM 232 OH TYR A 20 4.366 2.828 8.164 1.00 0.00 O ATOM 0 H TYR A 20 4.922 4.376 1.532 1.00 0.00 H new ATOM 0 HA TYR A 20 4.257 1.479 2.105 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.612 4.063 2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.929 2.455 2.533 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.668 0.866 4.114 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.909 5.076 4.478 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.336 0.779 6.497 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.573 4.989 6.863 1.00 0.00 H new ATOM 0 HH TYR A 20 4.292 3.722 8.559 1.00 0.00 H new ATOM 242 N ASN A 21 3.253 1.232 -0.146 1.00 0.00 N ATOM 243 CA ASN A 21 2.807 1.085 -1.563 1.00 0.00 C ATOM 244 C ASN A 21 1.488 0.309 -1.628 1.00 0.00 C ATOM 245 O ASN A 21 1.349 -0.744 -1.033 1.00 0.00 O ATOM 246 CB ASN A 21 3.926 0.301 -2.252 1.00 0.00 C ATOM 247 CG ASN A 21 3.970 0.666 -3.738 1.00 0.00 C ATOM 248 OD1 ASN A 21 4.798 1.451 -4.158 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.105 0.131 -4.557 1.00 0.00 N ATOM 0 H ASN A 21 3.330 0.358 0.375 1.00 0.00 H new ATOM 0 HA ASN A 21 2.630 2.049 -2.041 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.884 0.527 -1.783 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.759 -0.770 -2.135 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.124 0.372 -5.548 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.410 -0.528 -4.206 1.00 0.00 H new ATOM 256 N CYS A 22 0.521 0.824 -2.346 1.00 0.00 N ATOM 257 CA CYS A 22 -0.794 0.120 -2.457 1.00 0.00 C ATOM 258 C CYS A 22 -0.636 -1.180 -3.253 1.00 0.00 C ATOM 259 O CYS A 22 0.205 -1.286 -4.128 1.00 0.00 O ATOM 260 CB CYS A 22 -1.709 1.094 -3.201 1.00 0.00 C ATOM 261 SG CYS A 22 -1.941 2.587 -2.202 1.00 0.00 S ATOM 0 H CYS A 22 0.585 1.702 -2.861 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.196 -0.152 -1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.274 1.353 -4.166 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.672 0.624 -3.401 1.00 0.00 H new ATOM 266 N SER A 23 -1.440 -2.168 -2.956 1.00 0.00 N ATOM 267 CA SER A 23 -1.345 -3.466 -3.687 1.00 0.00 C ATOM 268 C SER A 23 -2.545 -3.628 -4.630 1.00 0.00 C ATOM 269 O SER A 23 -3.663 -3.322 -4.262 1.00 0.00 O ATOM 270 CB SER A 23 -1.365 -4.536 -2.593 1.00 0.00 C ATOM 271 OG SER A 23 -0.252 -4.341 -1.728 1.00 0.00 O ATOM 0 H SER A 23 -2.161 -2.131 -2.236 1.00 0.00 H new ATOM 0 HA SER A 23 -0.448 -3.534 -4.303 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.295 -4.478 -2.027 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.325 -5.530 -3.039 1.00 0.00 H new ATOM 0 HG SER A 23 0.176 -5.204 -1.546 1.00 0.00 H new ATOM 277 N PRO A 24 -2.273 -4.100 -5.823 1.00 0.00 N ATOM 278 CA PRO A 24 -3.350 -4.299 -6.830 1.00 0.00 C ATOM 279 C PRO A 24 -4.193 -5.540 -6.499 1.00 0.00 C ATOM 280 O PRO A 24 -5.381 -5.578 -6.758 1.00 0.00 O ATOM 281 CB PRO A 24 -2.586 -4.505 -8.134 1.00 0.00 C ATOM 282 CG PRO A 24 -1.243 -5.024 -7.723 1.00 0.00 C ATOM 283 CD PRO A 24 -0.954 -4.484 -6.345 1.00 0.00 C ATOM 0 HA PRO A 24 -4.048 -3.463 -6.869 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.100 -5.213 -8.784 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.495 -3.571 -8.689 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.238 -6.114 -7.717 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.476 -4.706 -8.429 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.480 -5.236 -5.714 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.278 -3.630 -6.386 1.00 0.00 H new ATOM 291 N THR A 25 -3.583 -6.552 -5.937 1.00 0.00 N ATOM 292 CA THR A 25 -4.334 -7.798 -5.592 1.00 0.00 C ATOM 293 C THR A 25 -4.926 -7.689 -4.184 1.00 0.00 C ATOM 294 O THR A 25 -6.044 -8.101 -3.938 1.00 0.00 O ATOM 295 CB THR A 25 -3.290 -8.921 -5.655 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.706 -8.948 -6.950 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.957 -10.268 -5.369 1.00 0.00 C ATOM 0 H THR A 25 -2.591 -6.569 -5.701 1.00 0.00 H new ATOM 0 HA THR A 25 -5.168 -7.979 -6.270 1.00 0.00 H new ATOM 0 HB THR A 25 -2.518 -8.738 -4.907 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.037 -9.663 -6.993 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.210 -11.061 -5.415 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.405 -10.249 -4.375 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.732 -10.455 -6.112 1.00 0.00 H new ATOM 305 N TRP A 26 -4.183 -7.137 -3.263 1.00 0.00 N ATOM 306 CA TRP A 26 -4.695 -6.996 -1.865 1.00 0.00 C ATOM 307 C TRP A 26 -5.538 -5.721 -1.730 1.00 0.00 C ATOM 308 O TRP A 26 -6.379 -5.619 -0.858 1.00 0.00 O ATOM 309 CB TRP A 26 -3.450 -6.910 -0.978 1.00 0.00 C ATOM 310 CG TRP A 26 -2.528 -8.062 -1.251 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.907 -9.281 -1.707 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.082 -8.120 -1.091 1.00 0.00 C ATOM 313 NE1 TRP A 26 -1.787 -10.079 -1.835 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.637 -9.409 -1.466 1.00 0.00 C ATOM 315 CE3 TRP A 26 -0.123 -7.187 -0.659 1.00 0.00 C ATOM 316 CZ2 TRP A 26 0.711 -9.761 -1.415 1.00 0.00 C ATOM 317 CZ3 TRP A 26 1.236 -7.538 -0.607 1.00 0.00 C ATOM 318 CH2 TRP A 26 1.652 -8.821 -0.984 1.00 0.00 C ATOM 0 H TRP A 26 -3.241 -6.776 -3.417 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.334 -7.832 -1.583 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.930 -5.970 -1.161 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.744 -6.913 0.072 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.920 -9.580 -1.933 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.807 -11.045 -2.162 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.433 -6.195 -0.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.026 -10.752 -1.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.965 -6.814 -0.274 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.699 -9.084 -0.942 1.00 0.00 H new ATOM 329 N LYS A 27 -5.317 -4.756 -2.599 1.00 0.00 N ATOM 330 CA LYS A 27 -6.095 -3.471 -2.565 1.00 0.00 C ATOM 331 C LYS A 27 -5.726 -2.594 -1.353 1.00 0.00 C ATOM 332 O LYS A 27 -6.384 -1.605 -1.091 1.00 0.00 O ATOM 333 CB LYS A 27 -7.572 -3.877 -2.503 1.00 0.00 C ATOM 334 CG LYS A 27 -8.427 -2.813 -3.196 1.00 0.00 C ATOM 335 CD LYS A 27 -9.801 -2.746 -2.527 1.00 0.00 C ATOM 336 CE LYS A 27 -10.885 -2.612 -3.600 1.00 0.00 C ATOM 337 NZ LYS A 27 -12.164 -2.904 -2.894 1.00 0.00 N ATOM 0 H LYS A 27 -4.619 -4.807 -3.341 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.869 -2.868 -3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.714 -4.844 -2.986 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.885 -3.990 -1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.935 -1.842 -3.138 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.537 -3.052 -4.254 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.972 -3.643 -1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.844 -1.898 -1.844 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.892 -1.611 -4.031 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.718 -3.311 -4.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.955 -2.832 -3.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.131 -3.866 -2.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.300 -2.219 -2.124 1.00 0.00 H new ATOM 351 N TRP A 28 -4.685 -2.918 -0.621 1.00 0.00 N ATOM 352 CA TRP A 28 -4.314 -2.055 0.547 1.00 0.00 C ATOM 353 C TRP A 28 -2.838 -1.641 0.476 1.00 0.00 C ATOM 354 O TRP A 28 -2.068 -2.168 -0.303 1.00 0.00 O ATOM 355 CB TRP A 28 -4.613 -2.882 1.812 1.00 0.00 C ATOM 356 CG TRP A 28 -3.777 -4.128 1.879 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.426 -4.178 1.806 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.223 -5.502 2.064 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.020 -5.495 1.919 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.089 -6.347 2.083 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.491 -6.092 2.212 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.209 -7.728 2.242 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.615 -7.481 2.373 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.476 -8.297 2.388 1.00 0.00 C ATOM 0 H TRP A 28 -4.085 -3.728 -0.778 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.887 -1.127 0.552 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.427 -2.272 2.696 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.669 -3.152 1.828 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.772 -3.328 1.680 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.047 -5.798 1.885 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.375 -5.472 2.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.328 -8.353 2.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.594 -7.923 2.486 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.578 -9.365 2.512 1.00 0.00 H new ATOM 375 N CYS A 29 -2.446 -0.686 1.285 1.00 0.00 N ATOM 376 CA CYS A 29 -1.029 -0.210 1.276 1.00 0.00 C ATOM 377 C CYS A 29 -0.197 -0.966 2.318 1.00 0.00 C ATOM 378 O CYS A 29 -0.669 -1.281 3.393 1.00 0.00 O ATOM 379 CB CYS A 29 -1.110 1.275 1.638 1.00 0.00 C ATOM 380 SG CYS A 29 0.298 2.154 0.915 1.00 0.00 S ATOM 0 H CYS A 29 -3.052 -0.213 1.955 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.550 -0.376 0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.044 1.699 1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.110 1.396 2.721 1.00 0.00 H new ATOM 385 N VAL A 30 1.043 -1.247 2.006 1.00 0.00 N ATOM 386 CA VAL A 30 1.925 -1.975 2.973 1.00 0.00 C ATOM 387 C VAL A 30 3.333 -1.370 2.949 1.00 0.00 C ATOM 388 O VAL A 30 3.687 -0.646 2.039 1.00 0.00 O ATOM 389 CB VAL A 30 1.955 -3.435 2.498 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.566 -4.054 2.653 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.378 -3.502 1.025 1.00 0.00 C ATOM 0 H VAL A 30 1.486 -1.003 1.120 1.00 0.00 H new ATOM 0 HA VAL A 30 1.557 -1.901 3.996 1.00 0.00 H new ATOM 0 HB VAL A 30 2.673 -3.988 3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.590 -5.090 2.315 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.268 -4.021 3.701 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.151 -3.493 2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.396 -4.542 0.699 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.667 -2.943 0.417 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.372 -3.069 0.912 1.00 0.00 H new ATOM 401 N TYR A 31 4.135 -1.659 3.943 1.00 0.00 N ATOM 402 CA TYR A 31 5.520 -1.094 3.978 1.00 0.00 C ATOM 403 C TYR A 31 6.329 -1.585 2.770 1.00 0.00 C ATOM 404 O TYR A 31 6.269 -2.742 2.398 1.00 0.00 O ATOM 405 CB TYR A 31 6.134 -1.599 5.287 1.00 0.00 C ATOM 406 CG TYR A 31 7.068 -0.547 5.837 1.00 0.00 C ATOM 407 CD1 TYR A 31 8.262 -0.252 5.167 1.00 0.00 C ATOM 408 CD2 TYR A 31 6.739 0.139 7.013 1.00 0.00 C ATOM 409 CE1 TYR A 31 9.125 0.726 5.671 1.00 0.00 C ATOM 410 CE2 TYR A 31 7.603 1.118 7.517 1.00 0.00 C ATOM 411 CZ TYR A 31 8.797 1.412 6.847 1.00 0.00 C ATOM 412 OH TYR A 31 9.648 2.377 7.343 1.00 0.00 O ATOM 0 H TYR A 31 3.892 -2.260 4.730 1.00 0.00 H new ATOM 0 HA TYR A 31 5.517 -0.005 3.931 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.348 -1.818 6.010 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.676 -2.529 5.113 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.516 -0.780 4.260 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.819 -0.087 7.531 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.045 0.952 5.153 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.349 1.647 8.423 1.00 0.00 H new ATOM 0 HH TYR A 31 9.270 2.756 8.164 1.00 0.00 H new ATOM 422 N ALA A 32 7.081 -0.703 2.157 1.00 0.00 N ATOM 423 CA ALA A 32 7.898 -1.096 0.966 1.00 0.00 C ATOM 424 C ALA A 32 9.163 -1.846 1.403 1.00 0.00 C ATOM 425 O ALA A 32 9.722 -1.576 2.450 1.00 0.00 O ATOM 426 CB ALA A 32 8.268 0.223 0.285 1.00 0.00 C ATOM 0 H ALA A 32 7.164 0.276 2.431 1.00 0.00 H new ATOM 0 HA ALA A 32 7.352 -1.763 0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.870 0.019 -0.601 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.359 0.749 -0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.839 0.842 0.977 1.00 0.00 H new ATOM 432 N ARG A 33 9.616 -2.783 0.605 1.00 0.00 N ATOM 433 CA ARG A 33 10.845 -3.553 0.965 1.00 0.00 C ATOM 434 C ARG A 33 11.806 -3.629 -0.234 1.00 0.00 C ATOM 435 O ARG A 33 12.045 -4.696 -0.770 1.00 0.00 O ATOM 436 CB ARG A 33 10.336 -4.948 1.345 1.00 0.00 C ATOM 437 CG ARG A 33 11.288 -5.587 2.362 1.00 0.00 C ATOM 438 CD ARG A 33 11.409 -7.090 2.084 1.00 0.00 C ATOM 439 NE ARG A 33 10.129 -7.682 2.571 1.00 0.00 N ATOM 440 CZ ARG A 33 10.147 -8.690 3.404 1.00 0.00 C ATOM 441 NH1 ARG A 33 10.198 -9.913 2.946 1.00 0.00 N ATOM 442 NH2 ARG A 33 10.110 -8.473 4.693 1.00 0.00 N ATOM 0 H ARG A 33 9.186 -3.047 -0.281 1.00 0.00 H new ATOM 0 HA ARG A 33 11.402 -3.086 1.777 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.333 -4.877 1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.265 -5.574 0.456 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.269 -5.116 2.302 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.918 -5.423 3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.553 -7.284 1.021 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.265 -7.519 2.605 1.00 0.00 H new ATOM 0 HE ARG A 33 9.238 -7.300 2.254 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.224 -10.080 1.940 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.212 -10.700 3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.067 -7.518 5.048 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.124 -9.259 5.343 1.00 0.00 H new ATOM 456 N PRO A 34 12.333 -2.488 -0.617 1.00 0.00 N ATOM 457 CA PRO A 34 13.281 -2.429 -1.762 1.00 0.00 C ATOM 458 C PRO A 34 14.632 -3.055 -1.384 1.00 0.00 C ATOM 459 O PRO A 34 15.172 -3.780 -2.201 1.00 0.00 O ATOM 460 CB PRO A 34 13.430 -0.932 -2.030 1.00 0.00 C ATOM 461 CG PRO A 34 13.098 -0.273 -0.730 1.00 0.00 C ATOM 462 CD PRO A 34 12.100 -1.160 -0.031 1.00 0.00 C ATOM 463 OXT PRO A 34 15.100 -2.795 -0.287 1.00 0.00 O ATOM 0 HA PRO A 34 12.929 -2.981 -2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 34 14.443 -0.687 -2.350 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.757 -0.604 -2.822 1.00 0.00 H new ATOM 0 HG2 PRO A 34 13.994 -0.146 -0.122 1.00 0.00 H new ATOM 0 HG3 PRO A 34 12.682 0.721 -0.896 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.258 -1.166 1.047 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.078 -0.822 -0.201 1.00 0.00 H new TER 471 PRO A 34