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+ -158:sc= 0.0845 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -96:sc= 0.665 USER MOD Set 1.3: A 10 CYS SG : rot 89:sc= -0.942 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -4.18 K(o=-11,f=-13) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.55 K(o=-11,f=-17!) USER MOD Set 1.6: A 23 CYS SG : rot 86:sc= -4.68! 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0.33) 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 -2.787 2.023 4.063 1.00 0.00 N ATOM 2 CA PHE A 1 -2.849 0.645 4.616 1.00 0.00 C ATOM 3 C PHE A 1 -3.208 -0.369 3.535 1.00 0.00 C ATOM 4 O PHE A 1 -4.080 -0.121 2.701 1.00 0.00 O ATOM 5 CB PHE A 1 -3.893 0.616 5.734 1.00 0.00 C ATOM 6 CG PHE A 1 -3.308 0.788 7.108 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.396 -0.129 7.605 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.669 1.866 7.899 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.855 0.028 8.868 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.132 2.027 9.162 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.224 1.107 9.647 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.201 2.619 4.682 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.369 1.997 3.111 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.747 2.419 4.009 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.869 0.373 5.008 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.624 1.405 5.558 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.431 -0.331 5.693 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.105 -0.975 7.000 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.378 2.589 7.524 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.144 -0.693 9.245 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.422 2.872 9.769 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.803 1.231 10.634 1.00 0.00 H new ATOM 23 N VAL A 2 -2.529 -1.512 3.553 1.00 0.00 N ATOM 24 CA VAL A 2 -2.775 -2.563 2.574 1.00 0.00 C ATOM 25 C VAL A 2 -4.227 -3.031 2.623 1.00 0.00 C ATOM 26 O VAL A 2 -4.859 -3.236 1.586 1.00 0.00 O ATOM 27 CB VAL A 2 -1.845 -3.773 2.804 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.100 -4.396 4.167 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.021 -4.801 1.697 1.00 0.00 C ATOM 0 H VAL A 2 -1.804 -1.733 4.236 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.568 -2.138 1.592 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.813 -3.422 2.781 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.434 -5.247 4.308 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.914 -3.656 4.946 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.135 -4.732 4.226 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.357 -5.647 1.877 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.054 -5.148 1.683 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.778 -4.347 0.737 1.00 0.00 H new ATOM 39 N SER A 3 -4.747 -3.198 3.833 1.00 0.00 N ATOM 40 CA SER A 3 -6.124 -3.641 4.019 1.00 0.00 C ATOM 41 C SER A 3 -7.104 -2.667 3.371 1.00 0.00 C ATOM 42 O SER A 3 -8.192 -3.057 2.948 1.00 0.00 O ATOM 43 CB SER A 3 -6.440 -3.784 5.509 1.00 0.00 C ATOM 44 OG SER A 3 -7.440 -4.763 5.727 1.00 0.00 O ATOM 0 H SER A 3 -4.236 -3.033 4.700 1.00 0.00 H new ATOM 0 HA SER A 3 -6.233 -4.612 3.536 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.535 -4.057 6.051 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.773 -2.825 5.907 1.00 0.00 H new ATOM 0 HG SER A 3 -7.622 -4.836 6.687 1.00 0.00 H new ATOM 50 N THR A 4 -6.713 -1.399 3.299 1.00 0.00 N ATOM 51 CA THR A 4 -7.560 -0.371 2.704 1.00 0.00 C ATOM 52 C THR A 4 -6.985 0.116 1.376 1.00 0.00 C ATOM 53 O THR A 4 -7.238 1.246 0.959 1.00 0.00 O ATOM 54 CB THR A 4 -7.719 0.807 3.666 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.997 0.350 4.977 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.825 1.760 3.268 1.00 0.00 C ATOM 0 H THR A 4 -5.816 -1.059 3.645 1.00 0.00 H new ATOM 0 HA THR A 4 -8.538 -0.812 2.512 1.00 0.00 H new ATOM 0 HB THR A 4 -6.770 1.341 3.627 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.094 1.118 5.578 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.884 2.572 3.993 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.614 2.170 2.280 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.775 1.226 3.244 1.00 0.00 H new ATOM 64 N CYS A 5 -6.214 -0.742 0.715 1.00 0.00 N ATOM 65 CA CYS A 5 -5.610 -0.394 -0.565 1.00 0.00 C ATOM 66 C CYS A 5 -6.684 -0.180 -1.628 1.00 0.00 C ATOM 67 O CYS A 5 -7.793 -0.700 -1.516 1.00 0.00 O ATOM 68 CB CYS A 5 -4.639 -1.487 -1.012 1.00 0.00 C ATOM 69 SG CYS A 5 -3.803 -1.141 -2.594 1.00 0.00 S ATOM 0 H CYS A 5 -5.993 -1.682 1.045 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.057 0.537 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.884 -1.626 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.183 -2.427 -1.099 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.440 -1.734 -3.560 1.00 0.00 H new ATOM 74 N TYR A 6 -6.348 0.590 -2.658 1.00 0.00 N ATOM 75 CA TYR A 6 -7.287 0.872 -3.738 1.00 0.00 C ATOM 76 C TYR A 6 -6.951 0.059 -4.985 1.00 0.00 C ATOM 77 O TYR A 6 -7.828 -0.559 -5.588 1.00 0.00 O ATOM 78 CB TYR A 6 -7.278 2.365 -4.071 1.00 0.00 C ATOM 79 CG TYR A 6 -5.904 2.906 -4.398 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.051 3.340 -3.390 1.00 0.00 C ATOM 81 CD2 TYR A 6 -5.462 2.985 -5.712 1.00 0.00 C ATOM 82 CE1 TYR A 6 -3.795 3.836 -3.685 1.00 0.00 C ATOM 83 CE2 TYR A 6 -4.208 3.479 -6.014 1.00 0.00 C ATOM 84 CZ TYR A 6 -3.378 3.903 -4.998 1.00 0.00 C ATOM 85 OH TYR A 6 -2.128 4.397 -5.295 1.00 0.00 O ATOM 0 H TYR A 6 -5.434 1.029 -2.768 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.283 0.586 -3.401 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.940 2.543 -4.918 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.685 2.919 -3.226 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.374 3.289 -2.361 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.109 2.655 -6.511 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.143 4.170 -2.891 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.879 3.533 -7.041 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.990 4.375 -6.265 1.00 0.00 H new ATOM 95 N LEU A 7 -5.679 0.067 -5.367 1.00 0.00 N ATOM 96 CA LEU A 7 -5.231 -0.668 -6.545 1.00 0.00 C ATOM 97 C LEU A 7 -5.011 -2.144 -6.217 1.00 0.00 C ATOM 98 O LEU A 7 -4.651 -2.492 -5.092 1.00 0.00 O ATOM 99 CB LEU A 7 -3.943 -0.057 -7.096 1.00 0.00 C ATOM 100 CG LEU A 7 -2.753 -0.076 -6.135 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.017 -1.405 -6.222 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.810 1.079 -6.435 1.00 0.00 C ATOM 0 H LEU A 7 -4.940 0.574 -4.879 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.010 -0.596 -7.304 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.665 -0.592 -8.004 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.143 0.976 -7.382 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.128 0.041 -5.118 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.174 -1.400 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.697 -2.215 -5.959 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.653 -1.553 -7.239 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.969 1.051 -5.742 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.442 0.992 -7.457 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.343 2.023 -6.321 1.00 0.00 H new ATOM 114 N PRO A 8 -5.224 -3.034 -7.202 1.00 0.00 N ATOM 115 CA PRO A 8 -5.046 -4.477 -7.016 1.00 0.00 C ATOM 116 C PRO A 8 -3.579 -4.869 -6.889 1.00 0.00 C ATOM 117 O PRO A 8 -2.709 -4.014 -6.722 1.00 0.00 O ATOM 118 CB PRO A 8 -5.652 -5.076 -8.286 1.00 0.00 C ATOM 119 CG PRO A 8 -5.510 -4.005 -9.312 1.00 0.00 C ATOM 120 CD PRO A 8 -5.654 -2.702 -8.575 1.00 0.00 C ATOM 0 HA PRO A 8 -5.514 -4.830 -6.097 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.128 -5.984 -8.585 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.697 -5.346 -8.137 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.542 -4.067 -9.809 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.272 -4.102 -10.085 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.031 -1.922 -9.013 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.682 -2.340 -8.597 1.00 0.00 H new ATOM 128 N LYS A 9 -3.309 -6.168 -6.968 1.00 0.00 N ATOM 129 CA LYS A 9 -1.945 -6.674 -6.862 1.00 0.00 C ATOM 130 C LYS A 9 -1.325 -6.287 -5.522 1.00 0.00 C ATOM 131 O LYS A 9 -0.113 -6.093 -5.420 1.00 0.00 O ATOM 132 CB LYS A 9 -1.089 -6.136 -8.010 1.00 0.00 C ATOM 133 CG LYS A 9 -1.009 -7.077 -9.202 1.00 0.00 C ATOM 134 CD LYS A 9 -2.388 -7.384 -9.763 1.00 0.00 C ATOM 135 CE LYS A 9 -2.412 -8.723 -10.480 1.00 0.00 C ATOM 136 NZ LYS A 9 -3.260 -8.684 -11.704 1.00 0.00 N ATOM 0 H LYS A 9 -4.017 -6.890 -7.105 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.980 -7.762 -6.925 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.496 -5.180 -8.339 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.081 -5.943 -7.642 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.390 -6.629 -9.980 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.522 -8.005 -8.902 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.118 -7.390 -8.954 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.685 -6.595 -10.454 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.395 -9.007 -10.752 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.787 -9.490 -9.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.249 -9.617 -12.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.236 -8.438 -11.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.887 -7.970 -12.362 1.00 0.00 H new ATOM 150 N CYS A 10 -2.165 -6.175 -4.499 1.00 0.00 N ATOM 151 CA CYS A 10 -1.700 -5.811 -3.165 1.00 0.00 C ATOM 152 C CYS A 10 -2.270 -6.757 -2.114 1.00 0.00 C ATOM 153 O CYS A 10 -3.139 -7.578 -2.408 1.00 0.00 O ATOM 154 CB CYS A 10 -2.096 -4.367 -2.843 1.00 0.00 C ATOM 155 SG CYS A 10 -0.682 -3.233 -2.654 1.00 0.00 S ATOM 0 H CYS A 10 -3.171 -6.331 -4.567 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.613 -5.894 -3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.744 -3.994 -3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.681 -4.358 -1.923 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.381 -2.718 -3.809 1.00 0.00 H new ATOM 160 N ALA A 11 -1.776 -6.637 -0.885 1.00 0.00 N ATOM 161 CA ALA A 11 -2.236 -7.482 0.209 1.00 0.00 C ATOM 162 C ALA A 11 -1.977 -8.956 -0.088 1.00 0.00 C ATOM 163 O ALA A 11 -2.817 -9.812 0.189 1.00 0.00 O ATOM 164 CB ALA A 11 -3.717 -7.246 0.471 1.00 0.00 C ATOM 0 H ALA A 11 -1.057 -5.962 -0.623 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.673 -7.215 1.103 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.048 -7.884 1.291 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.878 -6.201 0.737 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.288 -7.484 -0.427 1.00 0.00 H new ATOM 170 N ALA A 12 -0.810 -9.243 -0.651 1.00 0.00 N ATOM 171 CA ALA A 12 -0.439 -10.613 -0.986 1.00 0.00 C ATOM 172 C ALA A 12 -0.284 -11.462 0.270 1.00 0.00 C ATOM 173 O ALA A 12 -0.533 -12.668 0.252 1.00 0.00 O ATOM 174 CB ALA A 12 0.847 -10.628 -1.797 1.00 0.00 C ATOM 0 H ALA A 12 -0.104 -8.546 -0.885 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.240 -11.043 -1.587 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.112 -11.657 -2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.703 -10.063 -2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.649 -10.174 -1.215 1.00 0.00 H new ATOM 180 N ALA A 13 0.129 -10.826 1.362 1.00 0.00 N ATOM 181 CA ALA A 13 0.317 -11.524 2.627 1.00 0.00 C ATOM 182 C ALA A 13 -0.012 -10.619 3.809 1.00 0.00 C ATOM 183 O ALA A 13 0.570 -10.749 4.886 1.00 0.00 O ATOM 184 CB ALA A 13 1.744 -12.040 2.738 1.00 0.00 C ATOM 0 H ALA A 13 0.340 -9.829 1.395 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.368 -12.371 2.650 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.870 -12.559 3.688 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.947 -12.729 1.918 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.439 -11.202 2.688 1.00 0.00 H new ATOM 190 N ALA A 14 -0.949 -9.699 3.601 1.00 0.00 N ATOM 191 CA ALA A 14 -1.357 -8.771 4.649 1.00 0.00 C ATOM 192 C ALA A 14 -0.176 -7.937 5.133 1.00 0.00 C ATOM 193 O ALA A 14 -0.116 -7.545 6.299 1.00 0.00 O ATOM 194 CB ALA A 14 -1.981 -9.528 5.810 1.00 0.00 C ATOM 0 H ALA A 14 -1.440 -9.577 2.715 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.100 -8.093 4.230 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.281 -8.823 6.585 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.856 -10.075 5.459 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.254 -10.230 6.219 1.00 0.00 H new ATOM 200 N ASN A 15 0.763 -7.668 4.231 1.00 0.00 N ATOM 201 CA ASN A 15 1.943 -6.879 4.566 1.00 0.00 C ATOM 202 C ASN A 15 1.729 -5.408 4.226 1.00 0.00 C ATOM 203 O ASN A 15 1.476 -5.058 3.074 1.00 0.00 O ATOM 204 CB ASN A 15 3.168 -7.414 3.823 1.00 0.00 C ATOM 205 CG ASN A 15 3.881 -8.508 4.593 1.00 0.00 C ATOM 206 OD1 ASN A 15 3.318 -9.575 4.843 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.126 -8.249 4.974 1.00 0.00 N ATOM 0 H ASN A 15 0.729 -7.985 3.262 1.00 0.00 H new ATOM 0 HA ASN A 15 2.113 -6.963 5.639 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.860 -7.800 2.851 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.862 -6.595 3.635 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.656 -8.948 5.496 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.553 -7.351 4.745 1.00 0.00 H new ATOM 214 N VAL A 16 1.833 -4.550 5.236 1.00 0.00 N ATOM 215 CA VAL A 16 1.651 -3.118 5.043 1.00 0.00 C ATOM 216 C VAL A 16 2.772 -2.533 4.188 1.00 0.00 C ATOM 217 O VAL A 16 2.522 -1.751 3.271 1.00 0.00 O ATOM 218 CB VAL A 16 1.597 -2.370 6.391 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.901 -2.544 7.155 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.290 -0.895 6.174 1.00 0.00 C ATOM 0 H VAL A 16 2.042 -4.823 6.196 1.00 0.00 H new ATOM 0 HA VAL A 16 0.700 -2.985 4.528 1.00 0.00 H new ATOM 0 HB VAL A 16 0.794 -2.800 6.989 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.842 -2.009 8.103 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.072 -3.603 7.347 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.725 -2.145 6.564 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.256 -0.385 7.137 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.068 -0.449 5.554 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.326 -0.794 5.676 1.00 0.00 H new ATOM 230 N ALA A 17 4.006 -2.920 4.494 1.00 0.00 N ATOM 231 CA ALA A 17 5.162 -2.436 3.750 1.00 0.00 C ATOM 232 C ALA A 17 5.040 -2.781 2.271 1.00 0.00 C ATOM 233 O ALA A 17 5.244 -1.931 1.405 1.00 0.00 O ATOM 234 CB ALA A 17 6.444 -3.016 4.328 1.00 0.00 C ATOM 0 H ALA A 17 4.230 -3.566 5.251 1.00 0.00 H new ATOM 0 HA ALA A 17 5.197 -1.351 3.843 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.299 -2.645 3.762 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.542 -2.715 5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.412 -4.104 4.266 1.00 0.00 H new ATOM 240 N ALA A 18 4.699 -4.035 1.988 1.00 0.00 N ATOM 241 CA ALA A 18 4.542 -4.494 0.613 1.00 0.00 C ATOM 242 C ALA A 18 3.488 -3.674 -0.126 1.00 0.00 C ATOM 243 O ALA A 18 3.460 -3.649 -1.357 1.00 0.00 O ATOM 244 CB ALA A 18 4.176 -5.970 0.590 1.00 0.00 C ATOM 0 H ALA A 18 4.526 -4.751 2.694 1.00 0.00 H new ATOM 0 HA ALA A 18 5.494 -4.357 0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.062 -6.300 -0.442 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.965 -6.548 1.071 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.238 -6.121 1.125 1.00 0.00 H new ATOM 250 N HIS A 19 2.621 -3.007 0.630 1.00 0.00 N ATOM 251 CA HIS A 19 1.566 -2.188 0.045 1.00 0.00 C ATOM 252 C HIS A 19 2.064 -0.768 -0.224 1.00 0.00 C ATOM 253 O HIS A 19 2.148 -0.337 -1.374 1.00 0.00 O ATOM 254 CB HIS A 19 0.346 -2.166 0.980 1.00 0.00 C ATOM 255 CG HIS A 19 -0.519 -0.947 0.846 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.160 -0.645 -0.329 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.815 0.002 1.767 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.828 0.472 -0.103 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.649 0.904 1.155 1.00 0.00 N ATOM 0 H HIS A 19 2.629 -3.018 1.650 1.00 0.00 H new ATOM 0 HA HIS A 19 1.273 -2.625 -0.910 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.261 -3.050 0.785 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.693 -2.238 2.011 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.127 -1.175 -1.200 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.462 0.041 2.787 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.440 0.974 -0.837 1.00 0.00 H new ATOM 267 N ILE A 20 2.386 -0.046 0.845 1.00 0.00 N ATOM 268 CA ILE A 20 2.866 1.327 0.728 1.00 0.00 C ATOM 269 C ILE A 20 4.160 1.413 -0.080 1.00 0.00 C ATOM 270 O ILE A 20 4.492 2.469 -0.618 1.00 0.00 O ATOM 271 CB ILE A 20 3.093 1.958 2.117 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.488 3.431 1.978 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.157 1.186 2.886 1.00 0.00 C ATOM 274 CD1 ILE A 20 2.890 4.320 3.046 1.00 0.00 C ATOM 0 H ILE A 20 2.323 -0.389 1.803 1.00 0.00 H new ATOM 0 HA ILE A 20 2.090 1.882 0.201 1.00 0.00 H new ATOM 0 HB ILE A 20 2.160 1.905 2.678 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.574 3.513 2.015 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.174 3.792 0.999 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.304 1.645 3.864 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.835 0.153 3.015 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.095 1.207 2.330 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.212 5.349 2.885 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.802 4.268 2.996 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.224 3.984 4.028 1.00 0.00 H new ATOM 286 N THR A 21 4.891 0.303 -0.162 1.00 0.00 N ATOM 287 CA THR A 21 6.151 0.271 -0.905 1.00 0.00 C ATOM 288 C THR A 21 5.987 0.889 -2.292 1.00 0.00 C ATOM 289 O THR A 21 6.798 1.714 -2.714 1.00 0.00 O ATOM 290 CB THR A 21 6.659 -1.165 -1.036 1.00 0.00 C ATOM 291 OG1 THR A 21 7.865 -1.203 -1.779 1.00 0.00 O ATOM 292 CG2 THR A 21 5.673 -2.089 -1.715 1.00 0.00 C ATOM 0 H THR A 21 4.635 -0.583 0.274 1.00 0.00 H new ATOM 0 HA THR A 21 6.880 0.859 -0.348 1.00 0.00 H new ATOM 0 HB THR A 21 6.812 -1.512 -0.014 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.176 -2.130 -1.851 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.096 -3.092 -1.775 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.748 -2.120 -1.140 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.463 -1.722 -2.720 1.00 0.00 H new ATOM 300 N HIS A 22 4.933 0.486 -2.993 1.00 0.00 N ATOM 301 CA HIS A 22 4.661 1.001 -4.329 1.00 0.00 C ATOM 302 C HIS A 22 3.447 1.926 -4.318 1.00 0.00 C ATOM 303 O HIS A 22 3.342 2.836 -5.139 1.00 0.00 O ATOM 304 CB HIS A 22 4.431 -0.153 -5.306 1.00 0.00 C ATOM 305 CG HIS A 22 3.244 -1.000 -4.965 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.328 -2.132 -4.183 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.939 -0.875 -5.304 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.126 -2.668 -4.057 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.266 -1.923 -4.727 1.00 0.00 N ATOM 0 H HIS A 22 4.253 -0.196 -2.658 1.00 0.00 H new ATOM 0 HA HIS A 22 5.529 1.575 -4.655 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.301 0.252 -6.310 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.321 -0.782 -5.328 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.184 -2.499 -3.767 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.508 -0.096 -5.915 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.888 -3.563 -3.501 1.00 0.00 H new ATOM 318 N CYS A 23 2.535 1.686 -3.381 1.00 0.00 N ATOM 319 CA CYS A 23 1.330 2.498 -3.263 1.00 0.00 C ATOM 320 C CYS A 23 1.614 3.786 -2.496 1.00 0.00 C ATOM 321 O CYS A 23 2.271 3.767 -1.455 1.00 0.00 O ATOM 322 CB CYS A 23 0.224 1.706 -2.561 1.00 0.00 C ATOM 323 SG CYS A 23 -0.540 0.419 -3.599 1.00 0.00 S ATOM 0 H CYS A 23 2.608 0.936 -2.693 1.00 0.00 H new ATOM 0 HA CYS A 23 0.999 2.761 -4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.637 1.239 -1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.550 2.398 -2.230 1.00 0.00 H new ATOM 0 HG CYS A 23 0.163 -0.672 -3.525 1.00 0.00 H new ATOM 328 N TYR A 24 1.115 4.901 -3.018 1.00 0.00 N ATOM 329 CA TYR A 24 1.315 6.199 -2.382 1.00 0.00 C ATOM 330 C TYR A 24 0.054 7.051 -2.476 1.00 0.00 C ATOM 331 O TYR A 24 -0.459 7.531 -1.466 1.00 0.00 O ATOM 332 CB TYR A 24 2.490 6.932 -3.032 1.00 0.00 C ATOM 333 CG TYR A 24 3.827 6.609 -2.405 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.069 6.872 -1.062 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.850 6.041 -3.155 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.290 6.578 -0.485 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.073 5.744 -2.586 1.00 0.00 C ATOM 338 CZ TYR A 24 6.288 6.015 -1.252 1.00 0.00 C ATOM 339 OH TYR A 24 7.505 5.722 -0.681 1.00 0.00 O ATOM 0 H TYR A 24 0.569 4.933 -3.879 1.00 0.00 H new ATOM 0 HA TYR A 24 1.539 6.030 -1.329 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.524 6.678 -4.091 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.318 8.006 -2.967 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.290 7.314 -0.459 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.686 5.828 -4.201 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.461 6.788 0.560 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.857 5.302 -3.183 1.00 0.00 H new ATOM 0 HH TYR A 24 8.097 5.329 -1.356 1.00 0.00 H new