USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 6 HIS : no HE2:sc= -2.51 X(o=-2.4,f=-2.2) USER MOD Set 1.2: A 10 LYS NZ :NH3+ -145:sc= 0.106 (180deg=-0.213) USER MOD Single : A 1 HIS : no HD1:sc= -0.324 X(o=-0.32,f=-0.04) USER MOD Single : A 1 HIS N :NH3+ -127:sc= 0.0579 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0129 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.279 K(o=-0.28,f=-1.1) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -19.189 5.644 3.855 1.00 0.00 N ATOM 2 CA HIS A 1 -18.108 5.111 2.970 1.00 0.00 C ATOM 3 C HIS A 1 -18.553 3.792 2.323 1.00 0.00 C ATOM 4 O HIS A 1 -19.481 3.149 2.780 1.00 0.00 O ATOM 5 CB HIS A 1 -16.909 4.882 3.898 1.00 0.00 C ATOM 6 CG HIS A 1 -15.654 4.739 3.076 1.00 0.00 C ATOM 7 ND1 HIS A 1 -15.039 5.824 2.470 1.00 0.00 N ATOM 8 CD2 HIS A 1 -14.893 3.645 2.750 1.00 0.00 C ATOM 9 CE1 HIS A 1 -13.957 5.361 1.816 1.00 0.00 C ATOM 10 NE2 HIS A 1 -13.822 4.039 1.955 1.00 0.00 N ATOM 0 H1 HIS A 1 -19.399 6.628 3.592 1.00 0.00 H new ATOM 0 H2 HIS A 1 -20.046 5.065 3.744 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.875 5.610 4.846 1.00 0.00 H new ATOM 0 HA HIS A 1 -17.866 5.795 2.157 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -16.808 5.717 4.592 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -17.067 3.986 4.498 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -15.095 2.631 3.063 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.281 5.983 1.248 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -13.091 3.446 1.562 1.00 0.00 H new ATOM 17 N ALA A 2 -17.895 3.388 1.264 1.00 0.00 N ATOM 18 CA ALA A 2 -18.272 2.113 0.579 1.00 0.00 C ATOM 19 C ALA A 2 -17.391 0.956 1.073 1.00 0.00 C ATOM 20 O ALA A 2 -16.583 1.118 1.971 1.00 0.00 O ATOM 21 CB ALA A 2 -18.027 2.378 -0.907 1.00 0.00 C ATOM 0 H ALA A 2 -17.111 3.888 0.844 1.00 0.00 H new ATOM 0 HA ALA A 2 -19.305 1.828 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.280 1.487 -1.482 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.649 3.211 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.977 2.625 -1.064 1.00 0.00 H new ATOM 27 N TRP A 3 -17.539 -0.208 0.487 1.00 0.00 N ATOM 28 CA TRP A 3 -16.710 -1.379 0.912 1.00 0.00 C ATOM 29 C TRP A 3 -15.332 -1.322 0.235 1.00 0.00 C ATOM 30 O TRP A 3 -14.953 -2.212 -0.506 1.00 0.00 O ATOM 31 CB TRP A 3 -17.496 -2.615 0.453 1.00 0.00 C ATOM 32 CG TRP A 3 -18.432 -3.050 1.537 1.00 0.00 C ATOM 33 CD1 TRP A 3 -18.230 -4.105 2.360 1.00 0.00 C ATOM 34 CD2 TRP A 3 -19.710 -2.465 1.926 1.00 0.00 C ATOM 35 NE1 TRP A 3 -19.300 -4.204 3.231 1.00 0.00 N ATOM 36 CE2 TRP A 3 -20.237 -3.216 3.003 1.00 0.00 C ATOM 37 CE3 TRP A 3 -20.453 -1.367 1.456 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -21.460 -2.889 3.593 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -21.683 -1.036 2.047 1.00 0.00 C ATOM 40 CH2 TRP A 3 -22.186 -1.795 3.112 1.00 0.00 C ATOM 0 H TRP A 3 -18.199 -0.397 -0.268 1.00 0.00 H new ATOM 0 HA TRP A 3 -16.532 -1.394 1.987 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -18.056 -2.386 -0.454 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -16.808 -3.424 0.207 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -17.373 -4.762 2.340 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -19.386 -4.919 3.953 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -20.075 -0.775 0.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -21.842 -3.477 4.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -22.245 -0.191 1.678 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -23.133 -1.535 3.561 1.00 0.00 H new ATOM 51 N TYR A 4 -14.584 -0.274 0.486 1.00 0.00 N ATOM 52 CA TYR A 4 -13.231 -0.142 -0.135 1.00 0.00 C ATOM 53 C TYR A 4 -12.264 0.609 0.798 1.00 0.00 C ATOM 54 O TYR A 4 -11.271 1.157 0.354 1.00 0.00 O ATOM 55 CB TYR A 4 -13.465 0.651 -1.425 1.00 0.00 C ATOM 56 CG TYR A 4 -12.788 -0.054 -2.578 1.00 0.00 C ATOM 57 CD1 TYR A 4 -13.333 -1.237 -3.093 1.00 0.00 C ATOM 58 CD2 TYR A 4 -11.616 0.476 -3.131 1.00 0.00 C ATOM 59 CE1 TYR A 4 -12.704 -1.891 -4.158 1.00 0.00 C ATOM 60 CE2 TYR A 4 -10.988 -0.178 -4.196 1.00 0.00 C ATOM 61 CZ TYR A 4 -11.532 -1.361 -4.709 1.00 0.00 C ATOM 62 OH TYR A 4 -10.911 -2.007 -5.759 1.00 0.00 O ATOM 0 H TYR A 4 -14.855 0.497 1.096 1.00 0.00 H new ATOM 0 HA TYR A 4 -12.776 -1.114 -0.325 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -14.534 0.744 -1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -13.070 1.662 -1.320 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.239 -1.644 -2.668 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.197 1.389 -2.735 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -13.123 -2.804 -4.555 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.083 0.230 -4.622 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.111 -1.507 -6.024 1.00 0.00 H new ATOM 72 N SER A 5 -12.535 0.630 2.085 1.00 0.00 N ATOM 73 CA SER A 5 -11.617 1.339 3.034 1.00 0.00 C ATOM 74 C SER A 5 -10.329 0.530 3.217 1.00 0.00 C ATOM 75 O SER A 5 -9.251 1.082 3.335 1.00 0.00 O ATOM 76 CB SER A 5 -12.389 1.445 4.354 1.00 0.00 C ATOM 77 OG SER A 5 -12.685 0.140 4.841 1.00 0.00 O ATOM 0 H SER A 5 -13.348 0.189 2.516 1.00 0.00 H new ATOM 0 HA SER A 5 -11.326 2.323 2.667 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.799 1.993 5.089 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.311 2.006 4.203 1.00 0.00 H new ATOM 0 HG SER A 5 -13.177 0.210 5.686 1.00 0.00 H new ATOM 83 N HIS A 6 -10.437 -0.774 3.223 1.00 0.00 N ATOM 84 CA HIS A 6 -9.223 -1.632 3.375 1.00 0.00 C ATOM 85 C HIS A 6 -8.582 -1.878 2.005 1.00 0.00 C ATOM 86 O HIS A 6 -7.397 -2.132 1.907 1.00 0.00 O ATOM 87 CB HIS A 6 -9.721 -2.945 3.989 1.00 0.00 C ATOM 88 CG HIS A 6 -8.601 -3.605 4.754 1.00 0.00 C ATOM 89 ND1 HIS A 6 -8.679 -4.918 5.196 1.00 0.00 N ATOM 90 CD2 HIS A 6 -7.375 -3.146 5.167 1.00 0.00 C ATOM 91 CE1 HIS A 6 -7.533 -5.198 5.842 1.00 0.00 C ATOM 92 NE2 HIS A 6 -6.702 -4.153 5.853 1.00 0.00 N ATOM 0 H HIS A 6 -11.316 -1.283 3.129 1.00 0.00 H new ATOM 0 HA HIS A 6 -8.464 -1.165 4.003 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -10.563 -2.751 4.653 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -10.081 -3.611 3.205 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -9.463 -5.555 5.056 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -6.990 -2.153 4.987 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.312 -6.152 6.297 1.00 0.00 H new ATOM 100 N TYR A 7 -9.356 -1.794 0.950 1.00 0.00 N ATOM 101 CA TYR A 7 -8.793 -2.008 -0.420 1.00 0.00 C ATOM 102 C TYR A 7 -7.705 -0.971 -0.697 1.00 0.00 C ATOM 103 O TYR A 7 -6.621 -1.299 -1.139 1.00 0.00 O ATOM 104 CB TYR A 7 -9.969 -1.811 -1.384 1.00 0.00 C ATOM 105 CG TYR A 7 -10.792 -3.074 -1.469 1.00 0.00 C ATOM 106 CD1 TYR A 7 -11.807 -3.316 -0.534 1.00 0.00 C ATOM 107 CD2 TYR A 7 -10.550 -4.000 -2.490 1.00 0.00 C ATOM 108 CE1 TYR A 7 -12.576 -4.481 -0.620 1.00 0.00 C ATOM 109 CE2 TYR A 7 -11.318 -5.166 -2.575 1.00 0.00 C ATOM 110 CZ TYR A 7 -12.332 -5.406 -1.641 1.00 0.00 C ATOM 111 OH TYR A 7 -13.093 -6.554 -1.726 1.00 0.00 O ATOM 0 H TYR A 7 -10.354 -1.586 0.979 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.345 -2.995 -0.530 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -10.593 -0.984 -1.044 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.597 -1.544 -2.373 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -11.996 -2.602 0.254 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.770 -3.814 -3.213 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -13.358 -4.667 0.101 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.128 -5.881 -3.362 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.795 -7.088 -2.492 1.00 0.00 H new ATOM 121 N VAL A 8 -7.986 0.276 -0.418 1.00 0.00 N ATOM 122 CA VAL A 8 -6.968 1.350 -0.642 1.00 0.00 C ATOM 123 C VAL A 8 -5.735 1.099 0.241 1.00 0.00 C ATOM 124 O VAL A 8 -4.629 1.466 -0.106 1.00 0.00 O ATOM 125 CB VAL A 8 -7.672 2.667 -0.270 1.00 0.00 C ATOM 126 CG1 VAL A 8 -7.871 2.759 1.246 1.00 0.00 C ATOM 127 CG2 VAL A 8 -6.821 3.849 -0.743 1.00 0.00 C ATOM 0 H VAL A 8 -8.878 0.599 -0.044 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.610 1.377 -1.671 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.648 2.693 -0.755 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.370 3.696 1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.483 1.923 1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.902 2.723 1.743 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.318 4.783 -0.481 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.844 3.810 -0.261 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.695 3.797 -1.824 1.00 0.00 H new ATOM 137 N LEU A 9 -5.923 0.458 1.370 1.00 0.00 N ATOM 138 CA LEU A 9 -4.772 0.158 2.274 1.00 0.00 C ATOM 139 C LEU A 9 -3.905 -0.947 1.660 1.00 0.00 C ATOM 140 O LEU A 9 -2.693 -0.917 1.757 1.00 0.00 O ATOM 141 CB LEU A 9 -5.404 -0.319 3.586 1.00 0.00 C ATOM 142 CG LEU A 9 -4.331 -0.393 4.679 1.00 0.00 C ATOM 143 CD1 LEU A 9 -4.738 0.494 5.858 1.00 0.00 C ATOM 144 CD2 LEU A 9 -4.189 -1.841 5.158 1.00 0.00 C ATOM 0 H LEU A 9 -6.829 0.129 1.704 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.129 1.024 2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.198 0.364 3.888 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.862 -1.298 3.446 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.379 -0.047 4.275 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.975 0.440 6.634 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.840 1.525 5.519 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.690 0.149 6.261 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.426 -1.894 5.935 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.141 -2.186 5.560 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.898 -2.475 4.320 1.00 0.00 H new ATOM 156 N LYS A 10 -4.517 -1.922 1.024 1.00 0.00 N ATOM 157 CA LYS A 10 -3.725 -3.025 0.397 1.00 0.00 C ATOM 158 C LYS A 10 -2.856 -2.467 -0.737 1.00 0.00 C ATOM 159 O LYS A 10 -1.690 -2.792 -0.850 1.00 0.00 O ATOM 160 CB LYS A 10 -4.763 -4.011 -0.152 1.00 0.00 C ATOM 161 CG LYS A 10 -4.915 -5.189 0.813 1.00 0.00 C ATOM 162 CD LYS A 10 -5.987 -4.863 1.856 1.00 0.00 C ATOM 163 CE LYS A 10 -6.100 -6.017 2.859 1.00 0.00 C ATOM 164 NZ LYS A 10 -4.940 -5.853 3.786 1.00 0.00 N ATOM 0 H LYS A 10 -5.528 -1.999 0.914 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.054 -3.506 1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.722 -3.509 -0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.454 -4.370 -1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.190 -6.089 0.263 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.964 -5.394 1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.733 -3.940 2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.947 -4.699 1.366 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.045 -5.975 3.401 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.065 -6.982 2.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.590 -6.789 4.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.181 -5.332 3.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.241 -5.323 4.629 1.00 0.00 H new ATOM 178 N PHE A 11 -3.415 -1.620 -1.569 1.00 0.00 N ATOM 179 CA PHE A 11 -2.619 -1.029 -2.689 1.00 0.00 C ATOM 180 C PHE A 11 -1.566 -0.062 -2.131 1.00 0.00 C ATOM 181 O PHE A 11 -0.432 -0.050 -2.571 1.00 0.00 O ATOM 182 CB PHE A 11 -3.636 -0.281 -3.555 1.00 0.00 C ATOM 183 CG PHE A 11 -2.962 0.211 -4.816 1.00 0.00 C ATOM 184 CD1 PHE A 11 -2.649 -0.690 -5.842 1.00 0.00 C ATOM 185 CD2 PHE A 11 -2.649 1.569 -4.958 1.00 0.00 C ATOM 186 CE1 PHE A 11 -2.024 -0.234 -7.008 1.00 0.00 C ATOM 187 CE2 PHE A 11 -2.024 2.025 -6.124 1.00 0.00 C ATOM 188 CZ PHE A 11 -1.711 1.124 -7.149 1.00 0.00 C ATOM 0 H PHE A 11 -4.387 -1.314 -1.520 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.084 -1.787 -3.262 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.468 -0.939 -3.808 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.052 0.560 -3.001 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.890 -1.737 -5.733 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.890 2.264 -4.167 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.783 -0.929 -7.799 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.783 3.072 -6.233 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.228 1.476 -8.049 1.00 0.00 H new ATOM 198 N PHE A 12 -1.935 0.742 -1.161 1.00 0.00 N ATOM 199 CA PHE A 12 -0.960 1.706 -0.562 1.00 0.00 C ATOM 200 C PHE A 12 0.165 0.943 0.149 1.00 0.00 C ATOM 201 O PHE A 12 1.327 1.276 0.016 1.00 0.00 O ATOM 202 CB PHE A 12 -1.776 2.527 0.441 1.00 0.00 C ATOM 203 CG PHE A 12 -0.924 3.642 1.004 1.00 0.00 C ATOM 204 CD1 PHE A 12 -0.638 4.770 0.224 1.00 0.00 C ATOM 205 CD2 PHE A 12 -0.424 3.548 2.309 1.00 0.00 C ATOM 206 CE1 PHE A 12 0.147 5.802 0.749 1.00 0.00 C ATOM 207 CE2 PHE A 12 0.362 4.581 2.833 1.00 0.00 C ATOM 208 CZ PHE A 12 0.647 5.708 2.053 1.00 0.00 C ATOM 0 H PHE A 12 -2.872 0.771 -0.758 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.488 2.340 -1.313 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.658 2.942 -0.047 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.130 1.885 1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.023 4.843 -0.782 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.645 2.679 2.911 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.367 6.672 0.148 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.748 4.509 3.839 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.253 6.505 2.458 1.00 0.00 H new ATOM 218 N LEU A 13 -0.173 -0.084 0.894 1.00 0.00 N ATOM 219 CA LEU A 13 0.875 -0.880 1.606 1.00 0.00 C ATOM 220 C LEU A 13 1.805 -1.565 0.593 1.00 0.00 C ATOM 221 O LEU A 13 2.965 -1.796 0.870 1.00 0.00 O ATOM 222 CB LEU A 13 0.105 -1.927 2.420 1.00 0.00 C ATOM 223 CG LEU A 13 1.088 -2.762 3.250 1.00 0.00 C ATOM 224 CD1 LEU A 13 0.588 -2.862 4.692 1.00 0.00 C ATOM 225 CD2 LEU A 13 1.196 -4.168 2.649 1.00 0.00 C ATOM 0 H LEU A 13 -1.130 -0.404 1.039 1.00 0.00 H new ATOM 0 HA LEU A 13 1.502 -0.254 2.241 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.613 -1.435 3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.464 -2.574 1.753 1.00 0.00 H new ATOM 0 HG LEU A 13 2.067 -2.284 3.240 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.288 -3.456 5.280 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.511 -1.863 5.121 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.392 -3.339 4.705 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.894 -4.763 3.238 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.216 -4.644 2.659 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.555 -4.098 1.622 1.00 0.00 H new ATOM 237 N LEU A 14 1.307 -1.887 -0.577 1.00 0.00 N ATOM 238 CA LEU A 14 2.169 -2.553 -1.601 1.00 0.00 C ATOM 239 C LEU A 14 3.165 -1.553 -2.205 1.00 0.00 C ATOM 240 O LEU A 14 4.265 -1.915 -2.579 1.00 0.00 O ATOM 241 CB LEU A 14 1.202 -3.066 -2.672 1.00 0.00 C ATOM 242 CG LEU A 14 1.863 -4.202 -3.459 1.00 0.00 C ATOM 243 CD1 LEU A 14 1.520 -5.543 -2.808 1.00 0.00 C ATOM 244 CD2 LEU A 14 1.349 -4.189 -4.902 1.00 0.00 C ATOM 0 H LEU A 14 0.343 -1.717 -0.865 1.00 0.00 H new ATOM 0 HA LEU A 14 2.761 -3.360 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.282 -3.420 -2.206 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.927 -2.255 -3.346 1.00 0.00 H new ATOM 0 HG LEU A 14 2.944 -4.064 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.991 -6.351 -3.369 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.886 -5.553 -1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.439 -5.682 -2.810 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.819 -4.997 -5.463 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.268 -4.327 -4.904 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.594 -3.234 -5.367 1.00 0.00 H new ATOM 256 N VAL A 15 2.788 -0.305 -2.301 1.00 0.00 N ATOM 257 CA VAL A 15 3.712 0.721 -2.880 1.00 0.00 C ATOM 258 C VAL A 15 4.426 1.478 -1.751 1.00 0.00 C ATOM 259 O VAL A 15 5.635 1.415 -1.624 1.00 0.00 O ATOM 260 CB VAL A 15 2.811 1.660 -3.696 1.00 0.00 C ATOM 261 CG1 VAL A 15 3.621 2.866 -4.181 1.00 0.00 C ATOM 262 CG2 VAL A 15 2.254 0.907 -4.907 1.00 0.00 C ATOM 0 H VAL A 15 1.879 0.051 -2.004 1.00 0.00 H new ATOM 0 HA VAL A 15 4.490 0.279 -3.502 1.00 0.00 H new ATOM 0 HB VAL A 15 1.990 2.005 -3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.977 3.528 -4.759 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.019 3.406 -3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.444 2.523 -4.808 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.614 1.573 -5.487 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.078 0.561 -5.531 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.672 0.050 -4.567 1.00 0.00 H new ATOM 272 N PHE A 16 3.689 2.184 -0.929 1.00 0.00 N ATOM 273 CA PHE A 16 4.322 2.938 0.197 1.00 0.00 C ATOM 274 C PHE A 16 4.980 1.967 1.188 1.00 0.00 C ATOM 275 O PHE A 16 5.992 2.279 1.786 1.00 0.00 O ATOM 276 CB PHE A 16 3.178 3.701 0.870 1.00 0.00 C ATOM 277 CG PHE A 16 3.739 4.850 1.675 1.00 0.00 C ATOM 278 CD1 PHE A 16 4.110 6.039 1.034 1.00 0.00 C ATOM 279 CD2 PHE A 16 3.888 4.727 3.062 1.00 0.00 C ATOM 280 CE1 PHE A 16 4.629 7.104 1.781 1.00 0.00 C ATOM 281 CE2 PHE A 16 4.406 5.791 3.808 1.00 0.00 C ATOM 282 CZ PHE A 16 4.777 6.980 3.167 1.00 0.00 C ATOM 0 H PHE A 16 2.674 2.271 -0.990 1.00 0.00 H new ATOM 0 HA PHE A 16 5.105 3.611 -0.153 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.485 4.076 0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.613 3.031 1.518 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.996 6.134 -0.036 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.603 3.810 3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.915 8.021 1.287 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.520 5.696 4.878 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.177 7.801 3.743 1.00 0.00 H new ATOM 292 N GLY A 17 4.416 0.794 1.364 1.00 0.00 N ATOM 293 CA GLY A 17 5.013 -0.196 2.311 1.00 0.00 C ATOM 294 C GLY A 17 6.372 -0.658 1.779 1.00 0.00 C ATOM 295 O GLY A 17 7.347 -0.681 2.501 1.00 0.00 O ATOM 0 H GLY A 17 3.568 0.482 0.891 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.131 0.253 3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.347 -1.051 2.428 1.00 0.00 H new ATOM 299 N GLU A 18 6.445 -1.019 0.517 1.00 0.00 N ATOM 300 CA GLU A 18 7.750 -1.473 -0.062 1.00 0.00 C ATOM 301 C GLU A 18 8.793 -0.355 0.049 1.00 0.00 C ATOM 302 O GLU A 18 9.947 -0.601 0.339 1.00 0.00 O ATOM 303 CB GLU A 18 7.457 -1.796 -1.532 1.00 0.00 C ATOM 304 CG GLU A 18 8.571 -2.683 -2.100 1.00 0.00 C ATOM 305 CD GLU A 18 8.284 -2.991 -3.573 1.00 0.00 C ATOM 306 OE1 GLU A 18 8.503 -2.115 -4.396 1.00 0.00 O ATOM 307 OE2 GLU A 18 7.849 -4.096 -3.853 1.00 0.00 O ATOM 0 H GLU A 18 5.659 -1.018 -0.134 1.00 0.00 H new ATOM 0 HA GLU A 18 8.152 -2.339 0.464 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.496 -2.303 -1.618 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.384 -0.874 -2.109 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.534 -2.181 -2.004 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.637 -3.610 -1.531 1.00 0.00 H new ATOM 314 N ASN A 19 8.386 0.870 -0.163 1.00 0.00 N ATOM 315 CA ASN A 19 9.346 2.014 -0.055 1.00 0.00 C ATOM 316 C ASN A 19 9.922 2.085 1.364 1.00 0.00 C ATOM 317 O ASN A 19 11.068 2.438 1.562 1.00 0.00 O ATOM 318 CB ASN A 19 8.523 3.268 -0.372 1.00 0.00 C ATOM 319 CG ASN A 19 8.232 3.329 -1.875 1.00 0.00 C ATOM 320 OD1 ASN A 19 9.055 2.944 -2.682 1.00 0.00 O ATOM 321 ND2 ASN A 19 7.088 3.797 -2.289 1.00 0.00 N ATOM 0 H ASN A 19 7.430 1.130 -0.406 1.00 0.00 H new ATOM 0 HA ASN A 19 10.191 1.908 -0.736 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.588 3.253 0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.067 4.160 -0.061 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.886 3.839 -3.288 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.395 4.121 -1.614 1.00 0.00 H new ATOM 328 N GLY A 20 9.134 1.736 2.348 1.00 0.00 N ATOM 329 CA GLY A 20 9.623 1.763 3.756 1.00 0.00 C ATOM 330 C GLY A 20 10.360 0.454 4.062 1.00 0.00 C ATOM 331 O GLY A 20 11.414 0.453 4.669 1.00 0.00 O ATOM 0 H GLY A 20 8.167 1.432 2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.290 2.612 3.905 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.785 1.891 4.442 1.00 0.00 H new ATOM 335 N VAL A 21 9.820 -0.664 3.642 1.00 0.00 N ATOM 336 CA VAL A 21 10.497 -1.972 3.910 1.00 0.00 C ATOM 337 C VAL A 21 11.867 -2.023 3.218 1.00 0.00 C ATOM 338 O VAL A 21 12.780 -2.672 3.690 1.00 0.00 O ATOM 339 CB VAL A 21 9.552 -3.042 3.342 1.00 0.00 C ATOM 340 CG1 VAL A 21 10.255 -4.403 3.324 1.00 0.00 C ATOM 341 CG2 VAL A 21 8.301 -3.136 4.222 1.00 0.00 C ATOM 0 H VAL A 21 8.942 -0.728 3.127 1.00 0.00 H new ATOM 0 HA VAL A 21 10.683 -2.125 4.973 1.00 0.00 H new ATOM 0 HB VAL A 21 9.271 -2.766 2.326 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.579 -5.156 2.920 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.147 -4.344 2.700 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.540 -4.679 4.339 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.630 -3.895 3.820 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.590 -3.408 5.237 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.792 -2.172 4.236 1.00 0.00 H new ATOM 351 N PHE A 22 12.016 -1.345 2.110 1.00 0.00 N ATOM 352 CA PHE A 22 13.328 -1.357 1.391 1.00 0.00 C ATOM 353 C PHE A 22 14.160 -0.105 1.721 1.00 0.00 C ATOM 354 O PHE A 22 15.339 -0.052 1.426 1.00 0.00 O ATOM 355 CB PHE A 22 12.971 -1.385 -0.097 1.00 0.00 C ATOM 356 CG PHE A 22 13.957 -2.258 -0.837 1.00 0.00 C ATOM 357 CD1 PHE A 22 13.724 -3.633 -0.952 1.00 0.00 C ATOM 358 CD2 PHE A 22 15.104 -1.692 -1.405 1.00 0.00 C ATOM 359 CE1 PHE A 22 14.639 -4.444 -1.635 1.00 0.00 C ATOM 360 CE2 PHE A 22 16.019 -2.502 -2.089 1.00 0.00 C ATOM 361 CZ PHE A 22 15.786 -3.878 -2.204 1.00 0.00 C ATOM 0 H PHE A 22 11.287 -0.783 1.671 1.00 0.00 H new ATOM 0 HA PHE A 22 13.935 -2.213 1.686 1.00 0.00 H new ATOM 0 HB2 PHE A 22 11.959 -1.767 -0.232 1.00 0.00 H new ATOM 0 HB3 PHE A 22 12.987 -0.374 -0.505 1.00 0.00 H new ATOM 0 HD1 PHE A 22 12.838 -4.069 -0.514 1.00 0.00 H new ATOM 0 HD2 PHE A 22 15.283 -0.631 -1.316 1.00 0.00 H new ATOM 0 HE1 PHE A 22 14.460 -5.505 -1.723 1.00 0.00 H new ATOM 0 HE2 PHE A 22 16.904 -2.066 -2.528 1.00 0.00 H new ATOM 0 HZ PHE A 22 16.491 -4.503 -2.732 1.00 0.00 H new ATOM 371 N PHE A 23 13.566 0.898 2.325 1.00 0.00 N ATOM 372 CA PHE A 23 14.338 2.137 2.660 1.00 0.00 C ATOM 373 C PHE A 23 13.735 2.841 3.886 1.00 0.00 C ATOM 374 O PHE A 23 13.147 3.901 3.781 1.00 0.00 O ATOM 375 CB PHE A 23 14.221 3.024 1.416 1.00 0.00 C ATOM 376 CG PHE A 23 15.524 2.998 0.649 1.00 0.00 C ATOM 377 CD1 PHE A 23 16.658 3.631 1.173 1.00 0.00 C ATOM 378 CD2 PHE A 23 15.596 2.342 -0.587 1.00 0.00 C ATOM 379 CE1 PHE A 23 17.863 3.608 0.462 1.00 0.00 C ATOM 380 CE2 PHE A 23 16.802 2.319 -1.296 1.00 0.00 C ATOM 381 CZ PHE A 23 17.936 2.952 -0.772 1.00 0.00 C ATOM 0 H PHE A 23 12.584 0.912 2.599 1.00 0.00 H new ATOM 0 HA PHE A 23 15.375 1.916 2.911 1.00 0.00 H new ATOM 0 HB2 PHE A 23 13.407 2.673 0.782 1.00 0.00 H new ATOM 0 HB3 PHE A 23 13.979 4.046 1.707 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.603 4.137 2.126 1.00 0.00 H new ATOM 0 HD2 PHE A 23 14.721 1.855 -0.992 1.00 0.00 H new ATOM 0 HE1 PHE A 23 18.737 4.097 0.866 1.00 0.00 H new ATOM 0 HE2 PHE A 23 16.858 1.813 -2.248 1.00 0.00 H new ATOM 0 HZ PHE A 23 18.866 2.934 -1.320 1.00 0.00 H new ATOM 391 N TYR A 24 13.889 2.259 5.050 1.00 0.00 N ATOM 392 CA TYR A 24 13.340 2.890 6.296 1.00 0.00 C ATOM 393 C TYR A 24 13.903 2.193 7.544 1.00 0.00 C ATOM 394 O TYR A 24 13.181 1.877 8.472 1.00 0.00 O ATOM 395 CB TYR A 24 11.823 2.704 6.207 1.00 0.00 C ATOM 396 CG TYR A 24 11.126 3.937 6.733 1.00 0.00 C ATOM 397 CD1 TYR A 24 10.931 4.100 8.110 1.00 0.00 C ATOM 398 CD2 TYR A 24 10.675 4.917 5.842 1.00 0.00 C ATOM 399 CE1 TYR A 24 10.285 5.243 8.595 1.00 0.00 C ATOM 400 CE2 TYR A 24 10.029 6.060 6.325 1.00 0.00 C ATOM 401 CZ TYR A 24 9.834 6.223 7.702 1.00 0.00 C ATOM 402 OH TYR A 24 9.196 7.349 8.180 1.00 0.00 O ATOM 0 H TYR A 24 14.372 1.372 5.194 1.00 0.00 H new ATOM 0 HA TYR A 24 13.613 3.942 6.376 1.00 0.00 H new ATOM 0 HB2 TYR A 24 11.529 2.522 5.173 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.520 1.830 6.783 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.279 3.344 8.798 1.00 0.00 H new ATOM 0 HD2 TYR A 24 10.826 4.791 4.780 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.134 5.369 9.657 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.681 6.816 5.637 1.00 0.00 H new ATOM 0 HH TYR A 24 8.948 7.928 7.429 1.00 0.00 H new ATOM 412 N LYS A 25 15.192 1.960 7.572 1.00 0.00 N ATOM 413 CA LYS A 25 15.815 1.291 8.758 1.00 0.00 C ATOM 414 C LYS A 25 16.967 2.142 9.323 1.00 0.00 C ATOM 415 O LYS A 25 17.597 1.694 10.269 1.00 0.00 O ATOM 416 CB LYS A 25 16.335 -0.057 8.233 1.00 0.00 C ATOM 417 CG LYS A 25 17.515 0.163 7.277 1.00 0.00 C ATOM 418 CD LYS A 25 18.292 -1.146 7.112 1.00 0.00 C ATOM 419 CE LYS A 25 19.273 -1.313 8.278 1.00 0.00 C ATOM 420 NZ LYS A 25 19.452 -2.786 8.433 1.00 0.00 N ATOM 421 OXT LYS A 25 17.201 3.224 8.805 1.00 0.00 O ATOM 0 H LYS A 25 15.841 2.204 6.824 1.00 0.00 H new ATOM 0 HA LYS A 25 15.103 1.161 9.573 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.647 -0.684 9.068 1.00 0.00 H new ATOM 0 HB3 LYS A 25 15.534 -0.587 7.717 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.152 0.507 6.308 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.172 0.941 7.666 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.602 -1.989 7.081 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.833 -1.142 6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 25 20.223 -0.821 8.067 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.879 -0.866 9.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.112 -2.975 9.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.534 -3.227 8.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.836 -3.184 7.552 1.00 0.00 H new TER 435 LYS A 25