USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=11 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+ -159:sc= 0.0481 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -96:sc= 0.848 USER MOD Set 1.3: A 10 CYS SG : rot 83:sc= -0.815 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -3.93 K(o=-10,f=-12) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.27 K(o=-10,f=-17!) USER MOD Set 1.6: A 23 CYS SG : rot 86:sc= -4.95! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.892 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0676 K(o=-0.068,f=-1.4!) 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 -2.763 2.138 4.078 1.00 0.00 N ATOM 2 CA PHE A 1 -2.851 0.757 4.621 1.00 0.00 C ATOM 3 C PHE A 1 -3.254 -0.237 3.536 1.00 0.00 C ATOM 4 O PHE A 1 -4.127 0.044 2.716 1.00 0.00 O ATOM 5 CB PHE A 1 -3.876 0.744 5.756 1.00 0.00 C ATOM 6 CG PHE A 1 -3.278 1.011 7.107 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.017 2.308 7.521 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.976 -0.035 7.965 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.468 2.557 8.764 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.426 0.207 9.209 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.171 1.505 9.609 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.166 2.718 4.701 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.346 2.111 3.125 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.715 2.552 4.027 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.872 0.456 4.995 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.641 1.493 5.552 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.375 -0.225 5.773 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.246 3.134 6.864 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.173 -1.051 7.657 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.271 3.572 9.075 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.196 -0.617 9.868 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.740 1.697 10.581 1.00 0.00 H new ATOM 23 N VAL A 2 -2.612 -1.401 3.539 1.00 0.00 N ATOM 24 CA VAL A 2 -2.903 -2.438 2.556 1.00 0.00 C ATOM 25 C VAL A 2 -4.372 -2.845 2.605 1.00 0.00 C ATOM 26 O VAL A 2 -5.002 -3.059 1.569 1.00 0.00 O ATOM 27 CB VAL A 2 -2.023 -3.685 2.777 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.290 -4.295 4.145 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.253 -4.707 1.674 1.00 0.00 C ATOM 0 H VAL A 2 -1.887 -1.650 4.212 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.680 -2.017 1.575 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.978 -3.377 2.741 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.659 -5.173 4.281 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.064 -3.563 4.920 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.338 -4.586 4.215 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.623 -5.579 1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.300 -5.011 1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.001 -4.265 0.710 1.00 0.00 H new ATOM 39 N SER A 3 -4.911 -2.949 3.815 1.00 0.00 N ATOM 40 CA SER A 3 -6.306 -3.330 4.001 1.00 0.00 C ATOM 41 C SER A 3 -7.237 -2.328 3.326 1.00 0.00 C ATOM 42 O SER A 3 -8.332 -2.682 2.887 1.00 0.00 O ATOM 43 CB SER A 3 -6.636 -3.429 5.491 1.00 0.00 C ATOM 44 OG SER A 3 -6.184 -4.657 6.034 1.00 0.00 O ATOM 0 H SER A 3 -4.403 -2.775 4.682 1.00 0.00 H new ATOM 0 HA SER A 3 -6.455 -4.306 3.539 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.173 -2.599 6.025 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.713 -3.339 5.635 1.00 0.00 H new ATOM 0 HG SER A 3 -6.406 -4.694 6.988 1.00 0.00 H new ATOM 50 N THR A 4 -6.798 -1.076 3.250 1.00 0.00 N ATOM 51 CA THR A 4 -7.594 -0.023 2.629 1.00 0.00 C ATOM 52 C THR A 4 -6.990 0.408 1.295 1.00 0.00 C ATOM 53 O THR A 4 -7.185 1.541 0.854 1.00 0.00 O ATOM 54 CB THR A 4 -7.701 1.181 3.565 1.00 0.00 C ATOM 55 OG1 THR A 4 -6.496 1.364 4.288 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.825 1.059 4.572 1.00 0.00 C ATOM 0 H THR A 4 -5.896 -0.766 3.611 1.00 0.00 H new ATOM 0 HA THR A 4 -8.591 -0.421 2.441 1.00 0.00 H new ATOM 0 HB THR A 4 -7.906 2.033 2.916 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.584 2.140 4.880 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.845 1.946 5.205 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.776 0.967 4.047 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.665 0.176 5.191 1.00 0.00 H new ATOM 64 N CYS A 5 -6.261 -0.501 0.656 1.00 0.00 N ATOM 65 CA CYS A 5 -5.634 -0.210 -0.629 1.00 0.00 C ATOM 66 C CYS A 5 -6.690 0.034 -1.702 1.00 0.00 C ATOM 67 O CYS A 5 -7.806 -0.477 -1.615 1.00 0.00 O ATOM 68 CB CYS A 5 -4.717 -1.362 -1.045 1.00 0.00 C ATOM 69 SG CYS A 5 -3.865 -1.096 -2.635 1.00 0.00 S ATOM 0 H CYS A 5 -6.090 -1.444 1.006 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.037 0.695 -0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.970 -1.518 -0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.306 -2.277 -1.109 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.529 -1.683 -3.586 1.00 0.00 H new ATOM 74 N TYR A 6 -6.332 0.820 -2.712 1.00 0.00 N ATOM 75 CA TYR A 6 -7.253 1.134 -3.799 1.00 0.00 C ATOM 76 C TYR A 6 -6.945 0.300 -5.039 1.00 0.00 C ATOM 77 O TYR A 6 -7.839 -0.309 -5.625 1.00 0.00 O ATOM 78 CB TYR A 6 -7.180 2.623 -4.142 1.00 0.00 C ATOM 79 CG TYR A 6 -5.781 3.108 -4.448 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.941 3.548 -3.433 1.00 0.00 C ATOM 81 CD2 TYR A 6 -5.301 3.126 -5.751 1.00 0.00 C ATOM 82 CE1 TYR A 6 -3.661 3.991 -3.708 1.00 0.00 C ATOM 83 CE2 TYR A 6 -4.022 3.568 -6.034 1.00 0.00 C ATOM 84 CZ TYR A 6 -3.207 4.000 -5.009 1.00 0.00 C ATOM 85 OH TYR A 6 -1.934 4.442 -5.288 1.00 0.00 O ATOM 0 H TYR A 6 -5.412 1.251 -2.801 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.262 0.892 -3.465 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.820 2.821 -5.002 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.580 3.199 -3.308 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.294 3.544 -2.412 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.937 2.789 -6.556 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.020 4.328 -2.907 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.663 3.575 -7.053 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.771 4.382 -6.253 1.00 0.00 H new ATOM 95 N LEU A 7 -5.677 0.278 -5.433 1.00 0.00 N ATOM 96 CA LEU A 7 -5.255 -0.480 -6.606 1.00 0.00 C ATOM 97 C LEU A 7 -5.087 -1.960 -6.270 1.00 0.00 C ATOM 98 O LEU A 7 -4.699 -2.312 -5.156 1.00 0.00 O ATOM 99 CB LEU A 7 -3.943 0.081 -7.160 1.00 0.00 C ATOM 100 CG LEU A 7 -2.759 0.032 -6.194 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.091 -1.334 -6.238 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.758 1.128 -6.526 1.00 0.00 C ATOM 0 H LEU A 7 -4.924 0.776 -4.958 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.032 -0.385 -7.365 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.680 -0.473 -8.061 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.106 1.116 -7.459 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.130 0.199 -5.183 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.250 -1.350 -5.544 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.812 -2.101 -5.953 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.732 -1.531 -7.248 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.921 1.080 -5.829 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.392 0.990 -7.543 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.243 2.101 -6.444 1.00 0.00 H new ATOM 114 N PRO A 8 -5.379 -2.851 -7.234 1.00 0.00 N ATOM 115 CA PRO A 8 -5.259 -4.299 -7.033 1.00 0.00 C ATOM 116 C PRO A 8 -3.807 -4.759 -6.995 1.00 0.00 C ATOM 117 O PRO A 8 -2.888 -3.943 -6.907 1.00 0.00 O ATOM 118 CB PRO A 8 -5.974 -4.883 -8.253 1.00 0.00 C ATOM 119 CG PRO A 8 -5.829 -3.842 -9.307 1.00 0.00 C ATOM 120 CD PRO A 8 -5.850 -2.518 -8.592 1.00 0.00 C ATOM 0 HA PRO A 8 -5.682 -4.617 -6.080 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.524 -5.826 -8.563 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.023 -5.086 -8.038 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.898 -3.973 -9.858 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.640 -3.906 -10.032 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.198 -1.791 -9.076 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.851 -2.087 -8.575 1.00 0.00 H new ATOM 128 N LYS A 9 -3.605 -6.071 -7.061 1.00 0.00 N ATOM 129 CA LYS A 9 -2.262 -6.641 -7.035 1.00 0.00 C ATOM 130 C LYS A 9 -1.535 -6.261 -5.749 1.00 0.00 C ATOM 131 O LYS A 9 -0.313 -6.117 -5.734 1.00 0.00 O ATOM 132 CB LYS A 9 -1.459 -6.165 -8.247 1.00 0.00 C ATOM 133 CG LYS A 9 -1.989 -6.691 -9.571 1.00 0.00 C ATOM 134 CD LYS A 9 -1.564 -5.806 -10.732 1.00 0.00 C ATOM 135 CE LYS A 9 -0.225 -6.242 -11.304 1.00 0.00 C ATOM 136 NZ LYS A 9 -0.375 -7.343 -12.294 1.00 0.00 N ATOM 0 H LYS A 9 -4.354 -6.760 -7.133 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.355 -7.726 -7.073 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.463 -5.075 -8.270 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.421 -6.477 -8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.624 -7.705 -9.733 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.077 -6.746 -9.533 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.323 -5.840 -11.514 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.498 -4.771 -10.397 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.261 -5.390 -11.780 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.427 -6.569 -10.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.561 -7.611 -12.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.815 -8.165 -11.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.976 -7.023 -13.081 1.00 0.00 H new ATOM 150 N CYS A 10 -2.295 -6.102 -4.670 1.00 0.00 N ATOM 151 CA CYS A 10 -1.723 -5.739 -3.379 1.00 0.00 C ATOM 152 C CYS A 10 -2.155 -6.725 -2.298 1.00 0.00 C ATOM 153 O CYS A 10 -3.140 -7.446 -2.459 1.00 0.00 O ATOM 154 CB CYS A 10 -2.145 -4.318 -2.993 1.00 0.00 C ATOM 155 SG CYS A 10 -0.750 -3.203 -2.630 1.00 0.00 S ATOM 0 H CYS A 10 -3.308 -6.219 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.637 -5.776 -3.465 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.735 -3.892 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.794 -4.368 -2.119 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.286 -2.713 -3.741 1.00 0.00 H new ATOM 160 N ALA A 11 -1.412 -6.752 -1.196 1.00 0.00 N ATOM 161 CA ALA A 11 -1.717 -7.649 -0.089 1.00 0.00 C ATOM 162 C ALA A 11 -1.642 -9.108 -0.529 1.00 0.00 C ATOM 163 O ALA A 11 -2.633 -9.682 -0.979 1.00 0.00 O ATOM 164 CB ALA A 11 -3.093 -7.337 0.480 1.00 0.00 C ATOM 0 H ALA A 11 -0.594 -6.162 -1.047 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.971 -7.492 0.690 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.307 -8.015 1.306 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.113 -6.308 0.840 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.846 -7.464 -0.298 1.00 0.00 H new ATOM 170 N ALA A 12 -0.461 -9.701 -0.394 1.00 0.00 N ATOM 171 CA ALA A 12 -0.257 -11.093 -0.778 1.00 0.00 C ATOM 172 C ALA A 12 -0.076 -11.980 0.449 1.00 0.00 C ATOM 173 O ALA A 12 -0.447 -13.154 0.438 1.00 0.00 O ATOM 174 CB ALA A 12 0.946 -11.214 -1.701 1.00 0.00 C ATOM 0 H ALA A 12 0.369 -9.240 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.146 -11.432 -1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.087 -12.258 -1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.778 -10.618 -2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.837 -10.852 -1.187 1.00 0.00 H new ATOM 180 N ALA A 13 0.496 -11.411 1.505 1.00 0.00 N ATOM 181 CA ALA A 13 0.725 -12.151 2.740 1.00 0.00 C ATOM 182 C ALA A 13 0.451 -11.280 3.961 1.00 0.00 C ATOM 183 O ALA A 13 1.068 -11.454 5.012 1.00 0.00 O ATOM 184 CB ALA A 13 2.150 -12.683 2.778 1.00 0.00 C ATOM 0 H ALA A 13 0.809 -10.441 1.530 1.00 0.00 H new ATOM 0 HA ALA A 13 0.033 -12.993 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.308 -13.234 3.705 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.313 -13.347 1.929 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.851 -11.850 2.727 1.00 0.00 H new ATOM 190 N ALA A 14 -0.480 -10.343 3.816 1.00 0.00 N ATOM 191 CA ALA A 14 -0.836 -9.445 4.908 1.00 0.00 C ATOM 192 C ALA A 14 0.371 -8.640 5.375 1.00 0.00 C ATOM 193 O ALA A 14 0.974 -8.946 6.404 1.00 0.00 O ATOM 194 CB ALA A 14 -1.428 -10.234 6.067 1.00 0.00 C ATOM 0 H ALA A 14 -1.001 -10.186 2.953 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.585 -8.744 4.539 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.689 -9.552 6.876 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.323 -10.758 5.731 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.696 -10.958 6.426 1.00 0.00 H new ATOM 200 N ASN A 15 0.720 -7.609 4.612 1.00 0.00 N ATOM 201 CA ASN A 15 1.857 -6.760 4.948 1.00 0.00 C ATOM 202 C ASN A 15 1.613 -5.323 4.497 1.00 0.00 C ATOM 203 O ASN A 15 1.324 -5.069 3.328 1.00 0.00 O ATOM 204 CB ASN A 15 3.133 -7.301 4.301 1.00 0.00 C ATOM 205 CG ASN A 15 4.380 -6.920 5.076 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.355 -6.813 6.302 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.478 -6.711 4.360 1.00 0.00 N ATOM 0 H ASN A 15 0.232 -7.342 3.757 1.00 0.00 H new ATOM 0 HA ASN A 15 1.977 -6.767 6.031 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.070 -8.387 4.231 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.211 -6.920 3.283 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.348 -6.450 4.825 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.452 -6.811 3.345 1.00 0.00 H new ATOM 214 N VAL A 16 1.733 -4.387 5.432 1.00 0.00 N ATOM 215 CA VAL A 16 1.527 -2.976 5.130 1.00 0.00 C ATOM 216 C VAL A 16 2.649 -2.432 4.252 1.00 0.00 C ATOM 217 O VAL A 16 2.405 -1.668 3.318 1.00 0.00 O ATOM 218 CB VAL A 16 1.436 -2.133 6.419 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.736 -2.210 7.205 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.085 -0.688 6.092 1.00 0.00 C ATOM 0 H VAL A 16 1.972 -4.580 6.405 1.00 0.00 H new ATOM 0 HA VAL A 16 0.583 -2.901 4.591 1.00 0.00 H new ATOM 0 HB VAL A 16 0.640 -2.543 7.041 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.650 -1.609 8.110 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.937 -3.247 7.476 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.554 -1.830 6.593 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.026 -0.110 7.014 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.854 -0.264 5.447 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.123 -0.654 5.580 1.00 0.00 H new ATOM 230 N ALA A 17 3.880 -2.831 4.556 1.00 0.00 N ATOM 231 CA ALA A 17 5.037 -2.384 3.791 1.00 0.00 C ATOM 232 C ALA A 17 4.902 -2.765 2.322 1.00 0.00 C ATOM 233 O ALA A 17 5.118 -1.942 1.434 1.00 0.00 O ATOM 234 CB ALA A 17 6.315 -2.968 4.376 1.00 0.00 C ATOM 0 H ALA A 17 4.101 -3.462 5.326 1.00 0.00 H new ATOM 0 HA ALA A 17 5.087 -1.297 3.854 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.171 -2.626 3.794 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.425 -2.641 5.410 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.266 -4.056 4.343 1.00 0.00 H new ATOM 240 N ALA A 18 4.534 -4.018 2.073 1.00 0.00 N ATOM 241 CA ALA A 18 4.363 -4.509 0.710 1.00 0.00 C ATOM 242 C ALA A 18 3.331 -3.679 -0.051 1.00 0.00 C ATOM 243 O ALA A 18 3.303 -3.685 -1.282 1.00 0.00 O ATOM 244 CB ALA A 18 3.955 -5.974 0.726 1.00 0.00 C ATOM 0 H ALA A 18 4.348 -4.712 2.797 1.00 0.00 H new ATOM 0 HA ALA A 18 5.318 -4.413 0.194 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.831 -6.328 -0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.728 -6.561 1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.014 -6.084 1.265 1.00 0.00 H new ATOM 250 N HIS A 19 2.484 -2.969 0.687 1.00 0.00 N ATOM 251 CA HIS A 19 1.452 -2.136 0.081 1.00 0.00 C ATOM 252 C HIS A 19 1.988 -0.737 -0.219 1.00 0.00 C ATOM 253 O HIS A 19 2.095 -0.339 -1.379 1.00 0.00 O ATOM 254 CB HIS A 19 0.231 -2.060 1.011 1.00 0.00 C ATOM 255 CG HIS A 19 -0.614 -0.834 0.830 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.236 -0.558 -0.362 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.906 0.148 1.718 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.889 0.575 -0.178 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.719 1.042 1.068 1.00 0.00 N ATOM 0 H HIS A 19 2.492 -2.954 1.707 1.00 0.00 H new ATOM 0 HA HIS A 19 1.149 -2.587 -0.864 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.390 -2.941 0.847 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.575 -2.100 2.045 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.201 -1.115 -1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.564 0.214 2.740 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.485 1.064 -0.935 1.00 0.00 H new ATOM 267 N ILE A 20 2.316 0.005 0.834 1.00 0.00 N ATOM 268 CA ILE A 20 2.830 1.362 0.688 1.00 0.00 C ATOM 269 C ILE A 20 4.131 1.396 -0.115 1.00 0.00 C ATOM 270 O ILE A 20 4.496 2.434 -0.667 1.00 0.00 O ATOM 271 CB ILE A 20 3.068 2.020 2.063 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.485 3.483 1.891 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.121 1.251 2.846 1.00 0.00 C ATOM 274 CD1 ILE A 20 2.936 4.397 2.964 1.00 0.00 C ATOM 0 H ILE A 20 2.235 -0.312 1.800 1.00 0.00 H new ATOM 0 HA ILE A 20 2.070 1.923 0.145 1.00 0.00 H new ATOM 0 HB ILE A 20 2.135 1.993 2.626 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.573 3.545 1.894 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.148 3.836 0.916 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.276 1.729 3.813 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.785 0.225 2.998 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.058 1.247 2.289 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.271 5.418 2.779 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.847 4.364 2.947 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.294 4.069 3.940 1.00 0.00 H new ATOM 286 N THR A 21 4.828 0.265 -0.177 1.00 0.00 N ATOM 287 CA THR A 21 6.088 0.183 -0.914 1.00 0.00 C ATOM 288 C THR A 21 5.949 0.783 -2.311 1.00 0.00 C ATOM 289 O THR A 21 6.781 1.582 -2.739 1.00 0.00 O ATOM 290 CB THR A 21 6.555 -1.269 -1.018 1.00 0.00 C ATOM 291 OG1 THR A 21 7.756 -1.356 -1.764 1.00 0.00 O ATOM 292 CG2 THR A 21 5.540 -2.178 -1.676 1.00 0.00 C ATOM 0 H THR A 21 4.544 -0.606 0.272 1.00 0.00 H new ATOM 0 HA THR A 21 6.832 0.759 -0.363 1.00 0.00 H new ATOM 0 HB THR A 21 6.703 -1.600 0.010 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.040 -2.292 -1.818 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.934 -3.193 -1.718 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.616 -2.171 -1.097 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.337 -1.825 -2.687 1.00 0.00 H new ATOM 300 N HIS A 22 4.892 0.392 -3.015 1.00 0.00 N ATOM 301 CA HIS A 22 4.643 0.893 -4.361 1.00 0.00 C ATOM 302 C HIS A 22 3.447 1.840 -4.377 1.00 0.00 C ATOM 303 O HIS A 22 3.368 2.742 -5.210 1.00 0.00 O ATOM 304 CB HIS A 22 4.400 -0.271 -5.324 1.00 0.00 C ATOM 305 CG HIS A 22 3.195 -1.090 -4.983 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.254 -2.233 -4.215 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.891 -0.926 -5.310 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.040 -2.738 -4.085 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.194 -1.963 -4.740 1.00 0.00 N ATOM 0 H HIS A 22 4.194 -0.270 -2.676 1.00 0.00 H new ATOM 0 HA HIS A 22 5.525 1.446 -4.685 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.288 0.122 -6.334 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.278 -0.917 -5.329 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.103 -2.628 -3.810 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.476 -0.128 -5.908 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.783 -3.632 -3.537 1.00 0.00 H new ATOM 318 N CYS A 23 2.518 1.628 -3.450 1.00 0.00 N ATOM 319 CA CYS A 23 1.326 2.462 -3.356 1.00 0.00 C ATOM 320 C CYS A 23 1.629 3.765 -2.624 1.00 0.00 C ATOM 321 O CYS A 23 2.324 3.771 -1.608 1.00 0.00 O ATOM 322 CB CYS A 23 0.206 1.709 -2.637 1.00 0.00 C ATOM 323 SG CYS A 23 -0.595 0.424 -3.652 1.00 0.00 S ATOM 0 H CYS A 23 2.568 0.885 -2.753 1.00 0.00 H new ATOM 0 HA CYS A 23 1.001 2.702 -4.368 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.613 1.246 -1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.549 2.425 -2.313 1.00 0.00 H new ATOM 0 HG CYS A 23 0.076 -0.685 -3.556 1.00 0.00 H new ATOM 328 N TYR A 24 1.104 4.869 -3.148 1.00 0.00 N ATOM 329 CA TYR A 24 1.318 6.178 -2.544 1.00 0.00 C ATOM 330 C TYR A 24 0.102 7.076 -2.745 1.00 0.00 C ATOM 331 O TYR A 24 -0.443 7.624 -1.785 1.00 0.00 O ATOM 332 CB TYR A 24 2.561 6.842 -3.142 1.00 0.00 C ATOM 333 CG TYR A 24 3.833 6.542 -2.383 1.00 0.00 C ATOM 334 CD1 TYR A 24 3.928 6.796 -1.020 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.940 6.005 -3.029 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.090 6.523 -0.323 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.104 5.730 -2.339 1.00 0.00 C ATOM 338 CZ TYR A 24 6.174 5.990 -0.987 1.00 0.00 C ATOM 339 OH TYR A 24 7.333 5.716 -0.296 1.00 0.00 O ATOM 0 H TYR A 24 0.528 4.882 -3.989 1.00 0.00 H new ATOM 0 HA TYR A 24 1.469 6.036 -1.474 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.678 6.512 -4.174 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.409 7.921 -3.168 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.080 7.213 -0.497 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.889 5.799 -4.088 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.148 6.726 0.736 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.956 5.313 -2.856 1.00 0.00 H new ATOM 0 HH TYR A 24 8.000 5.344 -0.910 1.00 0.00 H new