USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 171 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 5 CYS SG : rot 166:sc= 0.288 USER MOD Set 1.2: A 10 CYS SG : rot 89:sc= -0.887 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -1.87 K(o=-6.8,f=-9.5) USER MOD Set 1.4: A 22 HIS : no HE2:sc= -1.93 K(o=-6.8,f=-10) USER MOD Set 1.5: A 23 CYS SG : rot 88:sc= -2.37! USER MOD Set 2.1: A 1 PHE N :NH3+ 150:sc= 0.319 (180deg=0.0329) USER MOD Set 2.2: A 4 THR OG1 : rot 40:sc= 0.28 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.453) USER MOD Single : A 15 ASN : amide:sc= -0.413 X(o=-0.41,f=-0.39) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.317 1.641 5.062 1.00 0.00 N ATOM 2 CA PHE A 1 -2.471 0.178 5.276 1.00 0.00 C ATOM 3 C PHE A 1 -2.792 -0.539 3.968 1.00 0.00 C ATOM 4 O PHE A 1 -3.330 0.060 3.036 1.00 0.00 O ATOM 5 CB PHE A 1 -3.591 -0.051 6.292 1.00 0.00 C ATOM 6 CG PHE A 1 -3.268 0.463 7.666 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.465 -0.271 8.524 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.768 1.680 8.099 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.167 0.199 9.789 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.473 2.156 9.364 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.671 1.414 10.209 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.603 2.150 5.923 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.323 1.857 4.845 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.918 1.941 4.268 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.533 -0.230 5.653 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.499 0.435 5.935 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.803 -1.118 6.353 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.067 -1.222 8.200 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.395 2.264 7.442 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.541 -0.383 10.448 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.869 3.106 9.690 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.438 1.784 11.197 1.00 0.00 H new ATOM 23 N VAL A 2 -2.460 -1.824 3.907 1.00 0.00 N ATOM 24 CA VAL A 2 -2.713 -2.622 2.714 1.00 0.00 C ATOM 25 C VAL A 2 -4.204 -2.901 2.548 1.00 0.00 C ATOM 26 O VAL A 2 -4.734 -2.850 1.437 1.00 0.00 O ATOM 27 CB VAL A 2 -1.948 -3.960 2.761 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.401 -4.797 3.950 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.129 -4.729 1.460 1.00 0.00 C ATOM 0 H VAL A 2 -2.015 -2.335 4.670 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.359 -2.043 1.861 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.887 -3.742 2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.849 -5.737 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.211 -4.250 4.873 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.468 -5.004 3.864 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.581 -5.670 1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.188 -4.934 1.303 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.748 -4.134 0.630 1.00 0.00 H new ATOM 39 N SER A 3 -4.875 -3.194 3.657 1.00 0.00 N ATOM 40 CA SER A 3 -6.305 -3.480 3.633 1.00 0.00 C ATOM 41 C SER A 3 -7.085 -2.293 3.077 1.00 0.00 C ATOM 42 O SER A 3 -8.123 -2.464 2.436 1.00 0.00 O ATOM 43 CB SER A 3 -6.802 -3.818 5.039 1.00 0.00 C ATOM 44 OG SER A 3 -6.336 -5.091 5.452 1.00 0.00 O ATOM 0 H SER A 3 -4.451 -3.240 4.584 1.00 0.00 H new ATOM 0 HA SER A 3 -6.469 -4.338 2.982 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.461 -3.057 5.741 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.892 -3.803 5.056 1.00 0.00 H new ATOM 0 HG SER A 3 -6.666 -5.283 6.355 1.00 0.00 H new ATOM 50 N THR A 4 -6.579 -1.090 3.325 1.00 0.00 N ATOM 51 CA THR A 4 -7.225 0.127 2.847 1.00 0.00 C ATOM 52 C THR A 4 -6.996 0.322 1.350 1.00 0.00 C ATOM 53 O THR A 4 -7.728 1.063 0.694 1.00 0.00 O ATOM 54 CB THR A 4 -6.703 1.341 3.617 1.00 0.00 C ATOM 55 OG1 THR A 4 -5.353 1.149 4.000 1.00 0.00 O ATOM 56 CG2 THR A 4 -7.498 1.644 4.869 1.00 0.00 C ATOM 0 H THR A 4 -5.722 -0.931 3.855 1.00 0.00 H new ATOM 0 HA THR A 4 -8.297 0.027 3.018 1.00 0.00 H new ATOM 0 HB THR A 4 -6.803 2.182 2.931 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.864 0.718 3.269 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.074 2.516 5.367 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.535 1.847 4.601 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.458 0.787 5.542 1.00 0.00 H new ATOM 64 N CYS A 5 -5.977 -0.345 0.815 1.00 0.00 N ATOM 65 CA CYS A 5 -5.654 -0.242 -0.604 1.00 0.00 C ATOM 66 C CYS A 5 -6.868 -0.573 -1.468 1.00 0.00 C ATOM 67 O CYS A 5 -7.810 -1.221 -1.012 1.00 0.00 O ATOM 68 CB CYS A 5 -4.496 -1.177 -0.954 1.00 0.00 C ATOM 69 SG CYS A 5 -3.724 -0.835 -2.568 1.00 0.00 S ATOM 0 H CYS A 5 -5.361 -0.963 1.343 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.357 0.787 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.736 -1.102 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.859 -2.205 -0.948 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.585 -1.457 -2.645 1.00 0.00 H new ATOM 74 N TYR A 6 -6.841 -0.119 -2.717 1.00 0.00 N ATOM 75 CA TYR A 6 -7.940 -0.364 -3.644 1.00 0.00 C ATOM 76 C TYR A 6 -7.442 -1.008 -4.934 1.00 0.00 C ATOM 77 O TYR A 6 -8.081 -1.908 -5.477 1.00 0.00 O ATOM 78 CB TYR A 6 -8.664 0.946 -3.962 1.00 0.00 C ATOM 79 CG TYR A 6 -7.742 2.049 -4.431 1.00 0.00 C ATOM 80 CD1 TYR A 6 -6.896 2.699 -3.541 1.00 0.00 C ATOM 81 CD2 TYR A 6 -7.716 2.439 -5.764 1.00 0.00 C ATOM 82 CE1 TYR A 6 -6.052 3.706 -3.965 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.874 3.446 -6.197 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.045 4.076 -5.293 1.00 0.00 C ATOM 85 OH TYR A 6 -5.204 5.080 -5.720 1.00 0.00 O ATOM 0 H TYR A 6 -6.070 0.421 -3.110 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.635 -1.054 -3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -9.414 0.760 -4.731 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -9.196 1.283 -3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.899 2.412 -2.500 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -8.365 1.947 -6.474 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.401 4.201 -3.260 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.865 3.738 -7.237 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.321 5.217 -6.683 1.00 0.00 H new ATOM 95 N LEU A 7 -6.299 -0.538 -5.424 1.00 0.00 N ATOM 96 CA LEU A 7 -5.721 -1.067 -6.655 1.00 0.00 C ATOM 97 C LEU A 7 -5.090 -2.438 -6.418 1.00 0.00 C ATOM 98 O LEU A 7 -4.542 -2.701 -5.347 1.00 0.00 O ATOM 99 CB LEU A 7 -4.671 -0.100 -7.205 1.00 0.00 C ATOM 100 CG LEU A 7 -3.412 0.047 -6.347 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.176 0.167 -7.227 1.00 0.00 C ATOM 102 CD2 LEU A 7 -3.533 1.254 -5.429 1.00 0.00 C ATOM 0 H LEU A 7 -5.755 0.207 -4.988 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.523 -1.178 -7.384 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.377 -0.435 -8.200 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.129 0.882 -7.321 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.308 -0.846 -5.731 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.291 0.271 -6.599 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.081 -0.726 -7.844 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.270 1.043 -7.869 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.630 1.344 -4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.661 2.155 -6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.395 1.128 -4.774 1.00 0.00 H new ATOM 114 N PRO A 8 -5.158 -3.335 -7.420 1.00 0.00 N ATOM 115 CA PRO A 8 -4.589 -4.683 -7.314 1.00 0.00 C ATOM 116 C PRO A 8 -3.105 -4.658 -6.967 1.00 0.00 C ATOM 117 O PRO A 8 -2.573 -3.632 -6.545 1.00 0.00 O ATOM 118 CB PRO A 8 -4.799 -5.276 -8.711 1.00 0.00 C ATOM 119 CG PRO A 8 -5.918 -4.490 -9.298 1.00 0.00 C ATOM 120 CD PRO A 8 -5.793 -3.105 -8.731 1.00 0.00 C ATOM 0 HA PRO A 8 -5.061 -5.260 -6.518 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.896 -5.190 -9.316 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.047 -6.336 -8.657 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.854 -4.473 -10.386 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.881 -4.931 -9.042 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.183 -2.463 -9.367 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.765 -2.622 -8.629 1.00 0.00 H new ATOM 128 N LYS A 9 -2.442 -5.797 -7.146 1.00 0.00 N ATOM 129 CA LYS A 9 -1.017 -5.907 -6.852 1.00 0.00 C ATOM 130 C LYS A 9 -0.729 -5.533 -5.402 1.00 0.00 C ATOM 131 O LYS A 9 0.343 -5.018 -5.084 1.00 0.00 O ATOM 132 CB LYS A 9 -0.210 -5.011 -7.792 1.00 0.00 C ATOM 133 CG LYS A 9 0.121 -5.665 -9.123 1.00 0.00 C ATOM 134 CD LYS A 9 -1.131 -5.910 -9.949 1.00 0.00 C ATOM 135 CE LYS A 9 -1.606 -7.350 -9.829 1.00 0.00 C ATOM 136 NZ LYS A 9 -2.880 -7.579 -10.564 1.00 0.00 N ATOM 0 H LYS A 9 -2.869 -6.656 -7.493 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.720 -6.944 -7.006 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.771 -4.095 -7.977 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.718 -4.723 -7.298 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.808 -5.029 -9.681 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.633 -6.611 -8.948 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.922 -5.236 -9.620 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.929 -5.678 -10.995 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.838 -8.019 -10.217 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.744 -7.600 -8.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.530 -8.131 -9.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.316 -6.664 -10.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.685 -8.102 -11.442 1.00 0.00 H new ATOM 150 N CYS A 10 -1.694 -5.794 -4.526 1.00 0.00 N ATOM 151 CA CYS A 10 -1.546 -5.484 -3.110 1.00 0.00 C ATOM 152 C CYS A 10 -2.373 -6.438 -2.255 1.00 0.00 C ATOM 153 O CYS A 10 -3.325 -7.052 -2.736 1.00 0.00 O ATOM 154 CB CYS A 10 -1.968 -4.038 -2.839 1.00 0.00 C ATOM 155 SG CYS A 10 -0.584 -2.853 -2.814 1.00 0.00 S ATOM 0 H CYS A 10 -2.587 -6.220 -4.773 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.496 -5.605 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.683 -3.730 -3.602 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.487 -3.995 -1.881 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.370 -2.410 -4.017 1.00 0.00 H new ATOM 160 N ALA A 11 -2.002 -6.559 -0.984 1.00 0.00 N ATOM 161 CA ALA A 11 -2.708 -7.440 -0.062 1.00 0.00 C ATOM 162 C ALA A 11 -2.628 -8.893 -0.520 1.00 0.00 C ATOM 163 O ALA A 11 -3.614 -9.463 -0.987 1.00 0.00 O ATOM 164 CB ALA A 11 -4.160 -7.006 0.075 1.00 0.00 C ATOM 0 H ALA A 11 -1.216 -6.058 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.225 -7.367 0.913 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.675 -7.673 0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.200 -5.986 0.457 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.646 -7.048 -0.900 1.00 0.00 H new ATOM 170 N ALA A 12 -1.446 -9.486 -0.384 1.00 0.00 N ATOM 171 CA ALA A 12 -1.236 -10.872 -0.785 1.00 0.00 C ATOM 172 C ALA A 12 -1.021 -11.768 0.430 1.00 0.00 C ATOM 173 O ALA A 12 -1.379 -12.946 0.416 1.00 0.00 O ATOM 174 CB ALA A 12 -0.051 -10.972 -1.733 1.00 0.00 C ATOM 0 H ALA A 12 -0.620 -9.028 0.001 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.132 -11.215 -1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.095 -12.012 -2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.244 -10.370 -2.621 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.846 -10.606 -1.234 1.00 0.00 H new ATOM 180 N ALA A 13 -0.435 -11.203 1.480 1.00 0.00 N ATOM 181 CA ALA A 13 -0.173 -11.951 2.703 1.00 0.00 C ATOM 182 C ALA A 13 -0.213 -11.039 3.924 1.00 0.00 C ATOM 183 O ALA A 13 0.486 -11.272 4.910 1.00 0.00 O ATOM 184 CB ALA A 13 1.173 -12.654 2.613 1.00 0.00 C ATOM 0 H ALA A 13 -0.133 -10.229 1.508 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.956 -12.700 2.815 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.356 -13.209 3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.168 -13.343 1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.961 -11.914 2.473 1.00 0.00 H new ATOM 190 N ALA A 14 -1.038 -9.998 3.853 1.00 0.00 N ATOM 191 CA ALA A 14 -1.170 -9.051 4.953 1.00 0.00 C ATOM 192 C ALA A 14 0.163 -8.376 5.259 1.00 0.00 C ATOM 193 O ALA A 14 0.852 -8.744 6.209 1.00 0.00 O ATOM 194 CB ALA A 14 -1.704 -9.753 6.191 1.00 0.00 C ATOM 0 H ALA A 14 -1.625 -9.790 3.045 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.878 -8.279 4.652 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.798 -9.034 7.005 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.681 -10.183 5.972 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.016 -10.546 6.485 1.00 0.00 H new ATOM 200 N ASN A 15 0.518 -7.386 4.446 1.00 0.00 N ATOM 201 CA ASN A 15 1.769 -6.657 4.631 1.00 0.00 C ATOM 202 C ASN A 15 1.608 -5.193 4.238 1.00 0.00 C ATOM 203 O ASN A 15 1.281 -4.878 3.094 1.00 0.00 O ATOM 204 CB ASN A 15 2.884 -7.300 3.802 1.00 0.00 C ATOM 205 CG ASN A 15 4.222 -7.269 4.513 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.327 -7.640 5.682 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.256 -6.823 3.808 1.00 0.00 N ATOM 0 H ASN A 15 -0.042 -7.070 3.654 1.00 0.00 H new ATOM 0 HA ASN A 15 2.036 -6.704 5.687 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.618 -8.333 3.579 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.970 -6.780 2.848 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.182 -6.778 4.233 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.124 -6.525 2.841 1.00 0.00 H new ATOM 214 N VAL A 16 1.841 -4.300 5.194 1.00 0.00 N ATOM 215 CA VAL A 16 1.722 -2.868 4.948 1.00 0.00 C ATOM 216 C VAL A 16 2.875 -2.362 4.088 1.00 0.00 C ATOM 217 O VAL A 16 2.680 -1.544 3.188 1.00 0.00 O ATOM 218 CB VAL A 16 1.685 -2.072 6.268 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.978 -2.263 7.048 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.427 -0.597 5.999 1.00 0.00 C ATOM 0 H VAL A 16 2.113 -4.543 6.146 1.00 0.00 H new ATOM 0 HA VAL A 16 0.783 -2.713 4.416 1.00 0.00 H new ATOM 0 HB VAL A 16 0.864 -2.454 6.875 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.931 -1.693 7.976 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.111 -3.320 7.278 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.819 -1.913 6.449 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.405 -0.053 6.943 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.222 -0.198 5.369 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.469 -0.482 5.491 1.00 0.00 H new ATOM 230 N ALA A 17 4.078 -2.853 4.370 1.00 0.00 N ATOM 231 CA ALA A 17 5.262 -2.449 3.620 1.00 0.00 C ATOM 232 C ALA A 17 5.107 -2.770 2.138 1.00 0.00 C ATOM 233 O ALA A 17 5.328 -1.914 1.282 1.00 0.00 O ATOM 234 CB ALA A 17 6.501 -3.130 4.183 1.00 0.00 C ATOM 0 H ALA A 17 4.258 -3.530 5.111 1.00 0.00 H new ATOM 0 HA ALA A 17 5.377 -1.370 3.722 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.377 -2.819 3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.628 -2.848 5.228 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.386 -4.212 4.111 1.00 0.00 H new ATOM 240 N ALA A 18 4.721 -4.007 1.842 1.00 0.00 N ATOM 241 CA ALA A 18 4.532 -4.440 0.462 1.00 0.00 C ATOM 242 C ALA A 18 3.495 -3.577 -0.252 1.00 0.00 C ATOM 243 O ALA A 18 3.449 -3.537 -1.482 1.00 0.00 O ATOM 244 CB ALA A 18 4.118 -5.904 0.422 1.00 0.00 C ATOM 0 H ALA A 18 4.533 -4.727 2.539 1.00 0.00 H new ATOM 0 HA ALA A 18 5.482 -4.325 -0.060 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.980 -6.215 -0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.894 -6.514 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.183 -6.033 0.967 1.00 0.00 H new ATOM 250 N HIS A 19 2.661 -2.889 0.523 1.00 0.00 N ATOM 251 CA HIS A 19 1.627 -2.029 -0.037 1.00 0.00 C ATOM 252 C HIS A 19 2.165 -0.619 -0.279 1.00 0.00 C ATOM 253 O HIS A 19 2.229 -0.155 -1.418 1.00 0.00 O ATOM 254 CB HIS A 19 0.413 -1.993 0.904 1.00 0.00 C ATOM 255 CG HIS A 19 -0.408 -0.740 0.813 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.042 -0.377 -0.350 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.663 0.192 1.764 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.665 0.758 -0.086 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.465 1.142 1.183 1.00 0.00 N ATOM 0 H HIS A 19 2.683 -2.912 1.543 1.00 0.00 H new ATOM 0 HA HIS A 19 1.316 -2.437 -0.999 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.226 -2.848 0.684 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.761 -2.111 1.930 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.034 -0.881 -1.237 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.304 0.188 2.783 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.260 1.307 -0.801 1.00 0.00 H new ATOM 267 N ILE A 20 2.543 0.058 0.800 1.00 0.00 N ATOM 268 CA ILE A 20 3.066 1.417 0.709 1.00 0.00 C ATOM 269 C ILE A 20 4.354 1.477 -0.114 1.00 0.00 C ATOM 270 O ILE A 20 4.755 2.548 -0.571 1.00 0.00 O ATOM 271 CB ILE A 20 3.333 2.008 2.109 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.775 3.469 1.997 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.381 1.184 2.845 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.594 4.254 3.277 1.00 0.00 C ATOM 0 H ILE A 20 2.497 -0.313 1.749 1.00 0.00 H new ATOM 0 HA ILE A 20 2.302 2.010 0.206 1.00 0.00 H new ATOM 0 HB ILE A 20 2.406 1.973 2.682 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.825 3.501 1.706 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.208 3.952 1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.557 1.615 3.830 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.026 0.159 2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.311 1.187 2.277 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.928 5.280 3.125 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.541 4.253 3.559 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.183 3.795 4.071 1.00 0.00 H new ATOM 286 N THR A 21 5.001 0.328 -0.302 1.00 0.00 N ATOM 287 CA THR A 21 6.244 0.268 -1.070 1.00 0.00 C ATOM 288 C THR A 21 6.095 0.976 -2.413 1.00 0.00 C ATOM 289 O THR A 21 6.947 1.776 -2.803 1.00 0.00 O ATOM 290 CB THR A 21 6.664 -1.185 -1.293 1.00 0.00 C ATOM 291 OG1 THR A 21 7.875 -1.250 -2.025 1.00 0.00 O ATOM 292 CG2 THR A 21 5.630 -1.998 -2.043 1.00 0.00 C ATOM 0 H THR A 21 4.687 -0.570 0.065 1.00 0.00 H new ATOM 0 HA THR A 21 7.016 0.779 -0.495 1.00 0.00 H new ATOM 0 HB THR A 21 6.782 -1.608 -0.296 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.128 -2.188 -2.156 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.990 -3.019 -2.168 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.697 -2.009 -1.480 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.457 -1.552 -3.023 1.00 0.00 H new ATOM 300 N HIS A 22 5.008 0.678 -3.117 1.00 0.00 N ATOM 301 CA HIS A 22 4.748 1.287 -4.417 1.00 0.00 C ATOM 302 C HIS A 22 3.570 2.253 -4.337 1.00 0.00 C ATOM 303 O HIS A 22 3.511 3.238 -5.073 1.00 0.00 O ATOM 304 CB HIS A 22 4.468 0.208 -5.463 1.00 0.00 C ATOM 305 CG HIS A 22 3.248 -0.610 -5.168 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.304 -1.874 -4.619 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.934 -0.338 -5.348 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.077 -2.344 -4.476 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.228 -1.431 -4.910 1.00 0.00 N ATOM 0 H HIS A 22 4.293 0.019 -2.810 1.00 0.00 H new ATOM 0 HA HIS A 22 5.635 1.847 -4.713 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.351 0.681 -6.438 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.332 -0.454 -5.531 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.159 -2.369 -4.363 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.518 0.570 -5.760 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.814 -3.311 -4.073 1.00 0.00 H new ATOM 318 N CYS A 23 2.633 1.964 -3.439 1.00 0.00 N ATOM 319 CA CYS A 23 1.456 2.807 -3.264 1.00 0.00 C ATOM 320 C CYS A 23 1.803 4.069 -2.481 1.00 0.00 C ATOM 321 O CYS A 23 2.334 3.999 -1.373 1.00 0.00 O ATOM 322 CB CYS A 23 0.353 2.031 -2.542 1.00 0.00 C ATOM 323 SG CYS A 23 -0.531 0.839 -3.600 1.00 0.00 S ATOM 0 H CYS A 23 2.666 1.153 -2.822 1.00 0.00 H new ATOM 0 HA CYS A 23 1.098 3.101 -4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.791 1.497 -1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.366 2.740 -2.132 1.00 0.00 H new ATOM 0 HG CYS A 23 0.094 -0.301 -3.585 1.00 0.00 H new ATOM 328 N TYR A 24 1.497 5.223 -3.066 1.00 0.00 N ATOM 329 CA TYR A 24 1.776 6.503 -2.424 1.00 0.00 C ATOM 330 C TYR A 24 0.758 7.557 -2.846 1.00 0.00 C ATOM 331 O TYR A 24 -0.186 7.264 -3.579 1.00 0.00 O ATOM 332 CB TYR A 24 3.189 6.974 -2.771 1.00 0.00 C ATOM 333 CG TYR A 24 4.240 6.519 -1.783 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.179 6.903 -0.449 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.291 5.705 -2.184 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.137 6.489 0.457 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.253 5.287 -1.284 1.00 0.00 C ATOM 338 CZ TYR A 24 6.172 5.682 0.035 1.00 0.00 C ATOM 339 OH TYR A 24 7.128 5.268 0.934 1.00 0.00 O ATOM 0 H TYR A 24 1.056 5.298 -3.983 1.00 0.00 H new ATOM 0 HA TYR A 24 1.702 6.364 -1.345 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.452 6.607 -3.763 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.198 8.063 -2.822 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.370 7.535 -0.115 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.358 5.393 -3.216 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.075 6.796 1.491 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.064 4.654 -1.612 1.00 0.00 H new ATOM 0 HH TYR A 24 7.786 4.705 0.476 1.00 0.00 H new