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 1 PHE N :NH3+ 152:sc= 0.632 (180deg=0.19) USER MOD Set 1.2: A 5 CYS SG : rot 150:sc= -0.47 USER MOD Set 1.3: A 10 CYS SG : rot 83:sc= -0.946 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -3.74! K(o=-13!,f=-14) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -2.28 K(o=-13,f=-15) USER MOD Set 1.6: A 23 CYS SG : rot -168:sc= -6.28! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -130:sc=-0.00445 (180deg=-0.352) USER MOD Single : A 15 ASN : amide:sc= -0.712 K(o=-0.71,f=-3.9!) 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 -1.954 1.558 4.729 1.00 0.00 N ATOM 2 CA PHE A 1 -2.362 0.166 5.051 1.00 0.00 C ATOM 3 C PHE A 1 -2.941 -0.536 3.827 1.00 0.00 C ATOM 4 O PHE A 1 -3.782 0.020 3.120 1.00 0.00 O ATOM 5 CB PHE A 1 -3.400 0.211 6.174 1.00 0.00 C ATOM 6 CG PHE A 1 -2.989 1.066 7.338 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.041 0.619 8.244 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.552 2.319 7.527 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.661 1.404 9.316 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.176 3.108 8.596 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.229 2.651 9.492 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.019 2.145 5.585 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.974 1.561 4.380 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.583 1.943 3.996 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.486 -0.399 5.370 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.341 0.586 5.773 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.586 -0.803 6.527 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.593 -0.355 8.111 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.293 2.682 6.830 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.921 1.043 10.015 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.622 4.082 8.732 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.933 3.267 10.328 1.00 0.00 H new ATOM 23 N VAL A 2 -2.485 -1.760 3.583 1.00 0.00 N ATOM 24 CA VAL A 2 -2.957 -2.539 2.444 1.00 0.00 C ATOM 25 C VAL A 2 -4.467 -2.749 2.511 1.00 0.00 C ATOM 26 O VAL A 2 -5.135 -2.853 1.483 1.00 0.00 O ATOM 27 CB VAL A 2 -2.256 -3.910 2.372 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.553 -4.732 3.618 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.673 -4.662 1.116 1.00 0.00 C ATOM 0 H VAL A 2 -1.789 -2.234 4.159 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.713 -1.971 1.546 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.180 -3.741 2.325 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.049 -5.696 3.547 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.195 -4.199 4.499 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.628 -4.890 3.702 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.167 -5.627 1.085 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.752 -4.818 1.127 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.399 -4.080 0.236 1.00 0.00 H new ATOM 39 N SER A 3 -4.997 -2.811 3.728 1.00 0.00 N ATOM 40 CA SER A 3 -6.427 -3.008 3.929 1.00 0.00 C ATOM 41 C SER A 3 -7.229 -1.874 3.296 1.00 0.00 C ATOM 42 O SER A 3 -8.372 -2.067 2.879 1.00 0.00 O ATOM 43 CB SER A 3 -6.746 -3.100 5.422 1.00 0.00 C ATOM 44 OG SER A 3 -6.633 -4.434 5.886 1.00 0.00 O ATOM 0 H SER A 3 -4.457 -2.728 4.590 1.00 0.00 H new ATOM 0 HA SER A 3 -6.710 -3.943 3.445 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.067 -2.458 5.983 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.756 -2.732 5.605 1.00 0.00 H new ATOM 0 HG SER A 3 -6.840 -4.466 6.843 1.00 0.00 H new ATOM 50 N THR A 4 -6.623 -0.692 3.228 1.00 0.00 N ATOM 51 CA THR A 4 -7.285 0.471 2.646 1.00 0.00 C ATOM 52 C THR A 4 -6.841 0.700 1.201 1.00 0.00 C ATOM 53 O THR A 4 -7.125 1.745 0.616 1.00 0.00 O ATOM 54 CB THR A 4 -6.992 1.718 3.482 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.118 1.436 4.864 1.00 0.00 O ATOM 56 CG2 THR A 4 -7.908 2.880 3.165 1.00 0.00 C ATOM 0 H THR A 4 -5.678 -0.515 3.568 1.00 0.00 H new ATOM 0 HA THR A 4 -8.358 0.278 2.646 1.00 0.00 H new ATOM 0 HB THR A 4 -5.971 2.002 3.228 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.925 2.245 5.382 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.646 3.732 3.793 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.797 3.155 2.116 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.941 2.592 3.357 1.00 0.00 H new ATOM 64 N CYS A 5 -6.147 -0.280 0.626 1.00 0.00 N ATOM 65 CA CYS A 5 -5.675 -0.173 -0.749 1.00 0.00 C ATOM 66 C CYS A 5 -6.850 -0.121 -1.721 1.00 0.00 C ATOM 67 O CYS A 5 -7.867 -0.783 -1.515 1.00 0.00 O ATOM 68 CB CYS A 5 -4.762 -1.351 -1.091 1.00 0.00 C ATOM 69 SG CYS A 5 -3.895 -1.183 -2.685 1.00 0.00 S ATOM 0 H CYS A 5 -5.901 -1.154 1.091 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.107 0.753 -0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.023 -1.466 -0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.356 -2.265 -1.108 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.754 -1.804 -2.626 1.00 0.00 H new ATOM 74 N TYR A 6 -6.705 0.671 -2.779 1.00 0.00 N ATOM 75 CA TYR A 6 -7.757 0.809 -3.780 1.00 0.00 C ATOM 76 C TYR A 6 -7.267 0.380 -5.160 1.00 0.00 C ATOM 77 O TYR A 6 -7.746 0.874 -6.180 1.00 0.00 O ATOM 78 CB TYR A 6 -8.253 2.255 -3.832 1.00 0.00 C ATOM 79 CG TYR A 6 -7.165 3.258 -4.147 1.00 0.00 C ATOM 80 CD1 TYR A 6 -6.347 3.763 -3.143 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.956 3.698 -5.447 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.352 4.679 -3.427 1.00 0.00 C ATOM 83 CE2 TYR A 6 -5.962 4.614 -5.740 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.164 5.100 -4.727 1.00 0.00 C ATOM 85 OH TYR A 6 -4.174 6.012 -5.014 1.00 0.00 O ATOM 0 H TYR A 6 -5.870 1.226 -2.965 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.580 0.156 -3.491 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -9.037 2.334 -4.585 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -8.704 2.510 -2.873 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.491 3.434 -2.124 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.580 3.319 -6.243 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.725 5.063 -2.636 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.812 4.946 -6.757 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.173 6.202 -5.975 1.00 0.00 H new ATOM 95 N LEU A 7 -6.310 -0.543 -5.184 1.00 0.00 N ATOM 96 CA LEU A 7 -5.759 -1.037 -6.439 1.00 0.00 C ATOM 97 C LEU A 7 -5.262 -2.473 -6.288 1.00 0.00 C ATOM 98 O LEU A 7 -4.920 -2.907 -5.187 1.00 0.00 O ATOM 99 CB LEU A 7 -4.616 -0.136 -6.905 1.00 0.00 C ATOM 100 CG LEU A 7 -3.492 0.067 -5.888 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.166 0.300 -6.597 1.00 0.00 C ATOM 102 CD2 LEU A 7 -3.816 1.228 -4.961 1.00 0.00 C ATOM 0 H LEU A 7 -5.901 -0.963 -4.349 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.552 -1.024 -7.187 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.189 -0.558 -7.815 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.027 0.839 -7.168 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.404 -0.838 -5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.378 0.442 -5.857 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.929 -0.564 -7.218 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.240 1.189 -7.224 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.006 1.358 -4.244 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.932 2.140 -5.547 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.743 1.019 -4.427 1.00 0.00 H new ATOM 114 N PRO A 8 -5.214 -3.231 -7.396 1.00 0.00 N ATOM 115 CA PRO A 8 -4.755 -4.624 -7.380 1.00 0.00 C ATOM 116 C PRO A 8 -3.256 -4.736 -7.122 1.00 0.00 C ATOM 117 O PRO A 8 -2.591 -3.743 -6.830 1.00 0.00 O ATOM 118 CB PRO A 8 -5.096 -5.127 -8.784 1.00 0.00 C ATOM 119 CG PRO A 8 -5.108 -3.903 -9.632 1.00 0.00 C ATOM 120 CD PRO A 8 -5.604 -2.792 -8.749 1.00 0.00 C ATOM 0 HA PRO A 8 -5.225 -5.199 -6.582 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.357 -5.846 -9.137 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.063 -5.630 -8.800 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.111 -3.683 -10.013 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.758 -4.034 -10.497 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.147 -1.837 -9.009 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.683 -2.662 -8.834 1.00 0.00 H new ATOM 128 N LYS A 9 -2.732 -5.952 -7.232 1.00 0.00 N ATOM 129 CA LYS A 9 -1.311 -6.195 -7.011 1.00 0.00 C ATOM 130 C LYS A 9 -0.909 -5.816 -5.590 1.00 0.00 C ATOM 131 O LYS A 9 0.186 -5.300 -5.360 1.00 0.00 O ATOM 132 CB LYS A 9 -0.474 -5.404 -8.019 1.00 0.00 C ATOM 133 CG LYS A 9 0.762 -6.145 -8.500 1.00 0.00 C ATOM 134 CD LYS A 9 0.503 -6.871 -9.809 1.00 0.00 C ATOM 135 CE LYS A 9 -0.388 -8.086 -9.606 1.00 0.00 C ATOM 136 NZ LYS A 9 -1.814 -7.790 -9.917 1.00 0.00 N ATOM 0 H LYS A 9 -3.270 -6.785 -7.473 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.124 -7.260 -7.150 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.096 -5.156 -8.879 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.168 -4.462 -7.564 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.582 -5.439 -8.630 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.076 -6.862 -7.741 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.034 -6.189 -10.518 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.451 -7.183 -10.247 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.040 -8.901 -10.241 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.305 -8.428 -8.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.415 -8.112 -9.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.935 -6.765 -10.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.089 -8.286 -10.789 1.00 0.00 H new ATOM 150 N CYS A 10 -1.801 -6.074 -4.638 1.00 0.00 N ATOM 151 CA CYS A 10 -1.539 -5.760 -3.239 1.00 0.00 C ATOM 152 C CYS A 10 -2.222 -6.767 -2.320 1.00 0.00 C ATOM 153 O CYS A 10 -3.095 -7.521 -2.748 1.00 0.00 O ATOM 154 CB CYS A 10 -2.019 -4.344 -2.914 1.00 0.00 C ATOM 155 SG CYS A 10 -0.681 -3.109 -2.822 1.00 0.00 S ATOM 0 H CYS A 10 -2.712 -6.500 -4.811 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.463 -5.817 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.736 -4.032 -3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.550 -4.361 -1.962 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.389 -2.695 -4.019 1.00 0.00 H new ATOM 160 N ALA A 11 -1.818 -6.774 -1.054 1.00 0.00 N ATOM 161 CA ALA A 11 -2.391 -7.688 -0.074 1.00 0.00 C ATOM 162 C ALA A 11 -2.154 -9.141 -0.472 1.00 0.00 C ATOM 163 O ALA A 11 -3.067 -9.826 -0.934 1.00 0.00 O ATOM 164 CB ALA A 11 -3.879 -7.420 0.091 1.00 0.00 C ATOM 0 H ALA A 11 -1.096 -6.157 -0.683 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.894 -7.515 0.880 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.294 -8.110 0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.029 -6.395 0.431 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.383 -7.563 -0.865 1.00 0.00 H new ATOM 170 N ALA A 12 -0.921 -9.605 -0.292 1.00 0.00 N ATOM 171 CA ALA A 12 -0.564 -10.976 -0.634 1.00 0.00 C ATOM 172 C ALA A 12 -0.284 -11.799 0.619 1.00 0.00 C ATOM 173 O ALA A 12 -0.522 -13.007 0.646 1.00 0.00 O ATOM 174 CB ALA A 12 0.645 -10.991 -1.557 1.00 0.00 C ATOM 0 H ALA A 12 -0.153 -9.051 0.089 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.410 -11.427 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.901 -12.021 -1.805 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.412 -10.445 -2.471 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.490 -10.517 -1.057 1.00 0.00 H new ATOM 180 N ALA A 13 0.222 -11.138 1.655 1.00 0.00 N ATOM 181 CA ALA A 13 0.533 -11.809 2.911 1.00 0.00 C ATOM 182 C ALA A 13 0.266 -10.895 4.103 1.00 0.00 C ATOM 183 O ALA A 13 0.935 -10.987 5.131 1.00 0.00 O ATOM 184 CB ALA A 13 1.982 -12.273 2.915 1.00 0.00 C ATOM 0 H ALA A 13 0.425 -10.138 1.649 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.117 -12.679 3.001 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.201 -12.773 3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.144 -12.967 2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.640 -11.412 2.799 1.00 0.00 H new ATOM 190 N ALA A 14 -0.719 -10.015 3.957 1.00 0.00 N ATOM 191 CA ALA A 14 -1.076 -9.084 5.021 1.00 0.00 C ATOM 192 C ALA A 14 0.103 -8.190 5.388 1.00 0.00 C ATOM 193 O ALA A 14 0.242 -7.769 6.536 1.00 0.00 O ATOM 194 CB ALA A 14 -1.565 -9.845 6.244 1.00 0.00 C ATOM 0 H ALA A 14 -1.284 -9.927 3.112 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.881 -8.446 4.657 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.828 -9.138 7.031 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.442 -10.436 5.978 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.776 -10.507 6.600 1.00 0.00 H new ATOM 200 N ASN A 15 0.950 -7.904 4.405 1.00 0.00 N ATOM 201 CA ASN A 15 2.118 -7.059 4.624 1.00 0.00 C ATOM 202 C ASN A 15 1.829 -5.616 4.223 1.00 0.00 C ATOM 203 O ASN A 15 1.634 -5.316 3.045 1.00 0.00 O ATOM 204 CB ASN A 15 3.315 -7.591 3.833 1.00 0.00 C ATOM 205 CG ASN A 15 4.640 -7.178 4.441 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.945 -5.990 4.548 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.439 -8.160 4.844 1.00 0.00 N ATOM 0 H ASN A 15 0.849 -8.245 3.449 1.00 0.00 H new ATOM 0 HA ASN A 15 2.356 -7.081 5.687 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.263 -8.679 3.788 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.260 -7.227 2.807 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.344 -7.942 5.261 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.147 -9.131 4.737 1.00 0.00 H new ATOM 214 N VAL A 16 1.803 -4.727 5.211 1.00 0.00 N ATOM 215 CA VAL A 16 1.537 -3.315 4.961 1.00 0.00 C ATOM 216 C VAL A 16 2.646 -2.688 4.120 1.00 0.00 C ATOM 217 O VAL A 16 2.381 -1.882 3.228 1.00 0.00 O ATOM 218 CB VAL A 16 1.393 -2.529 6.279 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.680 -2.592 7.087 1.00 0.00 C ATOM 220 CG2 VAL A 16 0.998 -1.086 6.001 1.00 0.00 C ATOM 0 H VAL A 16 1.963 -4.959 6.191 1.00 0.00 H new ATOM 0 HA VAL A 16 0.597 -3.260 4.413 1.00 0.00 H new ATOM 0 HB VAL A 16 0.601 -2.991 6.869 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.556 -2.031 8.013 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.912 -3.631 7.321 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.495 -2.160 6.507 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.901 -0.547 6.944 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.764 -0.611 5.388 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.045 -1.065 5.472 1.00 0.00 H new ATOM 230 N ALA A 17 3.887 -3.066 4.409 1.00 0.00 N ATOM 231 CA ALA A 17 5.033 -2.540 3.677 1.00 0.00 C ATOM 232 C ALA A 17 4.916 -2.842 2.188 1.00 0.00 C ATOM 233 O ALA A 17 5.127 -1.968 1.348 1.00 0.00 O ATOM 234 CB ALA A 17 6.326 -3.115 4.236 1.00 0.00 C ATOM 0 H ALA A 17 4.124 -3.733 5.143 1.00 0.00 H new ATOM 0 HA ALA A 17 5.048 -1.457 3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.173 -2.714 3.680 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.420 -2.843 5.287 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.312 -4.201 4.142 1.00 0.00 H new ATOM 240 N ALA A 18 4.571 -4.086 1.867 1.00 0.00 N ATOM 241 CA ALA A 18 4.418 -4.503 0.479 1.00 0.00 C ATOM 242 C ALA A 18 3.379 -3.649 -0.244 1.00 0.00 C ATOM 243 O ALA A 18 3.359 -3.589 -1.474 1.00 0.00 O ATOM 244 CB ALA A 18 4.034 -5.974 0.410 1.00 0.00 C ATOM 0 H ALA A 18 4.392 -4.822 2.550 1.00 0.00 H new ATOM 0 HA ALA A 18 5.376 -4.363 -0.023 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.923 -6.273 -0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.813 -6.576 0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.091 -6.129 0.934 1.00 0.00 H new ATOM 250 N HIS A 19 2.517 -2.991 0.526 1.00 0.00 N ATOM 251 CA HIS A 19 1.477 -2.142 -0.040 1.00 0.00 C ATOM 252 C HIS A 19 1.994 -0.720 -0.256 1.00 0.00 C ATOM 253 O HIS A 19 2.119 -0.261 -1.391 1.00 0.00 O ATOM 254 CB HIS A 19 0.249 -2.137 0.883 1.00 0.00 C ATOM 255 CG HIS A 19 -0.615 -0.917 0.762 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.254 -0.601 -0.412 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.912 0.023 1.693 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.921 0.513 -0.175 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.744 0.931 1.088 1.00 0.00 N ATOM 0 H HIS A 19 2.519 -3.031 1.545 1.00 0.00 H new ATOM 0 HA HIS A 19 1.188 -2.544 -1.011 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.356 -3.018 0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.586 -2.227 1.916 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.220 -1.121 -1.289 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.561 0.052 2.714 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.532 1.023 -0.905 1.00 0.00 H new ATOM 267 N ILE A 20 2.285 -0.029 0.840 1.00 0.00 N ATOM 268 CA ILE A 20 2.779 1.343 0.776 1.00 0.00 C ATOM 269 C ILE A 20 4.071 1.446 -0.034 1.00 0.00 C ATOM 270 O ILE A 20 4.404 2.514 -0.549 1.00 0.00 O ATOM 271 CB ILE A 20 3.020 1.914 2.189 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.403 3.393 2.113 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.098 1.118 2.910 1.00 0.00 C ATOM 274 CD1 ILE A 20 2.277 4.287 1.638 1.00 0.00 C ATOM 0 H ILE A 20 2.187 -0.397 1.786 1.00 0.00 H new ATOM 0 HA ILE A 20 2.007 1.928 0.276 1.00 0.00 H new ATOM 0 HB ILE A 20 2.093 1.829 2.757 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.729 3.726 3.098 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.253 3.505 1.440 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.254 1.535 3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.785 0.078 2.998 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.028 1.170 2.344 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.621 5.321 1.609 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.965 3.980 0.640 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.433 4.204 2.323 1.00 0.00 H new ATOM 286 N THR A 21 4.801 0.337 -0.141 1.00 0.00 N ATOM 287 CA THR A 21 6.059 0.318 -0.886 1.00 0.00 C ATOM 288 C THR A 21 5.905 0.981 -2.253 1.00 0.00 C ATOM 289 O THR A 21 6.725 1.812 -2.644 1.00 0.00 O ATOM 290 CB THR A 21 6.554 -1.119 -1.062 1.00 0.00 C ATOM 291 OG1 THR A 21 7.758 -1.147 -1.808 1.00 0.00 O ATOM 292 CG2 THR A 21 5.558 -2.012 -1.768 1.00 0.00 C ATOM 0 H THR A 21 4.544 -0.557 0.277 1.00 0.00 H new ATOM 0 HA THR A 21 6.792 0.884 -0.311 1.00 0.00 H new ATOM 0 HB THR A 21 6.706 -1.498 -0.051 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.059 -2.074 -1.908 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.971 -3.016 -1.860 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.633 -2.052 -1.193 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.351 -1.612 -2.761 1.00 0.00 H new ATOM 300 N HIS A 22 4.852 0.612 -2.973 1.00 0.00 N ATOM 301 CA HIS A 22 4.595 1.173 -4.294 1.00 0.00 C ATOM 302 C HIS A 22 3.372 2.086 -4.272 1.00 0.00 C ATOM 303 O HIS A 22 3.285 3.041 -5.044 1.00 0.00 O ATOM 304 CB HIS A 22 4.394 0.054 -5.318 1.00 0.00 C ATOM 305 CG HIS A 22 3.192 -0.797 -5.049 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.264 -2.035 -4.447 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.879 -0.582 -5.305 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.051 -2.545 -4.346 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.192 -1.684 -4.858 1.00 0.00 N ATOM 0 H HIS A 22 4.162 -0.073 -2.664 1.00 0.00 H new ATOM 0 HA HIS A 22 5.462 1.767 -4.582 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.302 0.494 -6.311 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.281 -0.579 -5.331 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.121 -2.487 -4.129 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.452 0.293 -5.773 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.803 -3.505 -3.917 1.00 0.00 H new ATOM 318 N CYS A 23 2.431 1.787 -3.382 1.00 0.00 N ATOM 319 CA CYS A 23 1.216 2.583 -3.261 1.00 0.00 C ATOM 320 C CYS A 23 1.483 3.870 -2.489 1.00 0.00 C ATOM 321 O CYS A 23 2.187 3.868 -1.480 1.00 0.00 O ATOM 322 CB CYS A 23 0.120 1.774 -2.563 1.00 0.00 C ATOM 323 SG CYS A 23 -0.720 0.572 -3.644 1.00 0.00 S ATOM 0 H CYS A 23 2.487 1.000 -2.735 1.00 0.00 H new ATOM 0 HA CYS A 23 0.882 2.846 -4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.558 1.243 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.622 2.462 -2.157 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.788 0.128 -3.051 1.00 0.00 H new ATOM 328 N TYR A 24 0.916 4.971 -2.972 1.00 0.00 N ATOM 329 CA TYR A 24 1.092 6.268 -2.330 1.00 0.00 C ATOM 330 C TYR A 24 -0.161 7.124 -2.480 1.00 0.00 C ATOM 331 O TYR A 24 -0.841 7.425 -1.498 1.00 0.00 O ATOM 332 CB TYR A 24 2.297 6.996 -2.926 1.00 0.00 C ATOM 333 CG TYR A 24 3.596 6.710 -2.207 1.00 0.00 C ATOM 334 CD1 TYR A 24 3.688 6.826 -0.826 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.730 6.323 -2.910 1.00 0.00 C ATOM 336 CE1 TYR A 24 4.873 6.565 -0.165 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.919 6.061 -2.256 1.00 0.00 C ATOM 338 CZ TYR A 24 5.985 6.183 -0.885 1.00 0.00 C ATOM 339 OH TYR A 24 7.167 5.921 -0.230 1.00 0.00 O ATOM 0 H TYR A 24 0.330 4.990 -3.807 1.00 0.00 H new ATOM 0 HA TYR A 24 1.268 6.099 -1.268 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.401 6.711 -3.973 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.109 8.069 -2.905 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.819 7.125 -0.259 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.682 6.225 -3.984 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.928 6.660 0.909 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.792 5.762 -2.817 1.00 0.00 H new ATOM 0 HH TYR A 24 7.852 5.663 -0.882 1.00 0.00 H new