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+ -148:sc= 0.0285 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -126:sc= -0.0957 USER MOD Set 1.3: A 10 CYS SG : rot 89:sc= -1.35 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -3.8 K(o=-9.4,f=-11) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.67 K(o=-9.4,f=-13) USER MOD Set 1.6: A 23 CYS SG : rot 87:sc= -2.51! 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= -0.102 K(o=-0.1,f=-0.83) 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 -2.488 1.676 4.408 1.00 0.00 N ATOM 2 CA PHE A 1 -2.660 0.250 4.787 1.00 0.00 C ATOM 3 C PHE A 1 -3.063 -0.597 3.584 1.00 0.00 C ATOM 4 O PHE A 1 -3.938 -0.212 2.808 1.00 0.00 O ATOM 5 CB PHE A 1 -3.728 0.161 5.878 1.00 0.00 C ATOM 6 CG PHE A 1 -3.243 0.597 7.231 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.114 0.024 7.794 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.916 1.580 7.939 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.666 0.422 9.039 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.472 1.982 9.184 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.345 1.403 9.735 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.749 2.106 5.000 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.211 1.738 3.408 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.384 2.184 4.551 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.711 -0.138 5.157 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.581 0.776 5.591 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.084 -0.867 5.943 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.578 -0.742 7.254 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.797 2.037 7.513 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.786 -0.034 9.468 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.006 2.749 9.726 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.996 1.717 10.708 1.00 0.00 H new ATOM 23 N VAL A 2 -2.420 -1.750 3.436 1.00 0.00 N ATOM 24 CA VAL A 2 -2.711 -2.652 2.327 1.00 0.00 C ATOM 25 C VAL A 2 -4.178 -3.073 2.334 1.00 0.00 C ATOM 26 O VAL A 2 -4.776 -3.297 1.281 1.00 0.00 O ATOM 27 CB VAL A 2 -1.821 -3.910 2.378 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.087 -4.706 3.648 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.038 -4.771 1.143 1.00 0.00 C ATOM 0 H VAL A 2 -1.694 -2.082 4.070 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.498 -2.106 1.408 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.779 -3.592 2.390 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.449 -5.589 3.664 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.871 -4.086 4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.133 -5.013 3.673 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.401 -5.654 1.198 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.082 -5.080 1.094 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.787 -4.197 0.251 1.00 0.00 H new ATOM 39 N SER A 3 -4.752 -3.179 3.528 1.00 0.00 N ATOM 40 CA SER A 3 -6.148 -3.572 3.673 1.00 0.00 C ATOM 41 C SER A 3 -7.076 -2.529 3.058 1.00 0.00 C ATOM 42 O SER A 3 -8.165 -2.855 2.586 1.00 0.00 O ATOM 43 CB SER A 3 -6.493 -3.772 5.149 1.00 0.00 C ATOM 44 OG SER A 3 -6.214 -5.098 5.565 1.00 0.00 O ATOM 0 H SER A 3 -4.271 -2.998 4.409 1.00 0.00 H new ATOM 0 HA SER A 3 -6.290 -4.514 3.143 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.923 -3.070 5.757 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.548 -3.551 5.312 1.00 0.00 H new ATOM 0 HG SER A 3 -6.442 -5.198 6.513 1.00 0.00 H new ATOM 50 N THR A 4 -6.638 -1.274 3.068 1.00 0.00 N ATOM 51 CA THR A 4 -7.433 -0.185 2.512 1.00 0.00 C ATOM 52 C THR A 4 -6.843 0.311 1.194 1.00 0.00 C ATOM 53 O THR A 4 -7.071 1.452 0.793 1.00 0.00 O ATOM 54 CB THR A 4 -7.518 0.972 3.510 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.681 0.483 4.830 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.661 1.923 3.228 1.00 0.00 C ATOM 0 H THR A 4 -5.739 -0.986 3.454 1.00 0.00 H new ATOM 0 HA THR A 4 -8.435 -0.567 2.317 1.00 0.00 H new ATOM 0 HB THR A 4 -6.580 1.516 3.403 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.732 1.237 5.454 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.664 2.719 3.972 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.538 2.355 2.235 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.605 1.381 3.274 1.00 0.00 H new ATOM 64 N CYS A 5 -6.086 -0.553 0.523 1.00 0.00 N ATOM 65 CA CYS A 5 -5.469 -0.197 -0.751 1.00 0.00 C ATOM 66 C CYS A 5 -6.533 0.053 -1.814 1.00 0.00 C ATOM 67 O CYS A 5 -7.654 -0.445 -1.713 1.00 0.00 O ATOM 68 CB CYS A 5 -4.518 -1.305 -1.209 1.00 0.00 C ATOM 69 SG CYS A 5 -3.655 -0.943 -2.772 1.00 0.00 S ATOM 0 H CYS A 5 -5.886 -1.502 0.839 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.899 0.721 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.777 -1.479 -0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.083 -2.230 -1.324 1.00 0.00 H new ATOM 0 HG CYS A 5 -3.851 -1.916 -3.612 1.00 0.00 H new ATOM 74 N TYR A 6 -6.176 0.826 -2.835 1.00 0.00 N ATOM 75 CA TYR A 6 -7.104 1.141 -3.915 1.00 0.00 C ATOM 76 C TYR A 6 -6.902 0.204 -5.102 1.00 0.00 C ATOM 77 O TYR A 6 -7.865 -0.204 -5.753 1.00 0.00 O ATOM 78 CB TYR A 6 -6.931 2.594 -4.359 1.00 0.00 C ATOM 79 CG TYR A 6 -5.578 2.888 -4.968 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.356 2.721 -6.329 1.00 0.00 C ATOM 81 CD2 TYR A 6 -4.524 3.334 -4.181 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.122 2.990 -6.889 1.00 0.00 C ATOM 83 CE2 TYR A 6 -3.286 3.606 -4.734 1.00 0.00 C ATOM 84 CZ TYR A 6 -3.090 3.432 -6.088 1.00 0.00 C ATOM 85 OH TYR A 6 -1.860 3.701 -6.641 1.00 0.00 O ATOM 0 H TYR A 6 -5.252 1.245 -2.937 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.117 1.003 -3.538 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.707 2.837 -5.085 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.082 3.247 -3.500 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.161 2.375 -6.960 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.674 3.471 -3.120 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.966 2.855 -7.949 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.477 3.953 -4.109 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.245 4.004 -5.940 1.00 0.00 H new ATOM 95 N LEU A 7 -5.646 -0.133 -5.381 1.00 0.00 N ATOM 96 CA LEU A 7 -5.324 -1.022 -6.491 1.00 0.00 C ATOM 97 C LEU A 7 -5.140 -2.458 -6.004 1.00 0.00 C ATOM 98 O LEU A 7 -4.608 -2.689 -4.919 1.00 0.00 O ATOM 99 CB LEU A 7 -4.058 -0.543 -7.205 1.00 0.00 C ATOM 100 CG LEU A 7 -2.760 -0.712 -6.410 1.00 0.00 C ATOM 101 CD1 LEU A 7 -1.988 -1.931 -6.897 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.904 0.541 -6.513 1.00 0.00 C ATOM 0 H LEU A 7 -4.837 0.196 -4.854 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.157 -1.002 -7.194 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.963 -1.085 -8.146 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.178 0.511 -7.456 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.017 -0.867 -5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.069 -2.034 -6.320 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.599 -2.824 -6.768 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.742 -1.808 -7.952 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.986 0.402 -5.942 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.657 0.728 -7.558 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.455 1.392 -6.113 1.00 0.00 H new ATOM 114 N PRO A 8 -5.581 -3.447 -6.803 1.00 0.00 N ATOM 115 CA PRO A 8 -5.463 -4.863 -6.445 1.00 0.00 C ATOM 116 C PRO A 8 -4.034 -5.378 -6.580 1.00 0.00 C ATOM 117 O PRO A 8 -3.115 -4.619 -6.888 1.00 0.00 O ATOM 118 CB PRO A 8 -6.378 -5.557 -7.452 1.00 0.00 C ATOM 119 CG PRO A 8 -6.366 -4.664 -8.645 1.00 0.00 C ATOM 120 CD PRO A 8 -6.231 -3.262 -8.115 1.00 0.00 C ATOM 0 HA PRO A 8 -5.733 -5.046 -5.405 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.013 -6.554 -7.699 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.386 -5.676 -7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.537 -4.911 -9.309 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.283 -4.775 -9.224 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.628 -2.640 -8.777 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.201 -2.776 -8.016 1.00 0.00 H new ATOM 128 N LYS A 9 -3.853 -6.675 -6.348 1.00 0.00 N ATOM 129 CA LYS A 9 -2.536 -7.293 -6.445 1.00 0.00 C ATOM 130 C LYS A 9 -1.555 -6.643 -5.475 1.00 0.00 C ATOM 131 O LYS A 9 -0.355 -6.571 -5.744 1.00 0.00 O ATOM 132 CB LYS A 9 -2.003 -7.186 -7.875 1.00 0.00 C ATOM 133 CG LYS A 9 -2.442 -8.330 -8.774 1.00 0.00 C ATOM 134 CD LYS A 9 -2.271 -7.980 -10.244 1.00 0.00 C ATOM 135 CE LYS A 9 -2.055 -9.223 -11.091 1.00 0.00 C ATOM 136 NZ LYS A 9 -2.662 -9.086 -12.444 1.00 0.00 N ATOM 0 H LYS A 9 -4.602 -7.318 -6.092 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.637 -8.345 -6.179 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.338 -6.244 -8.309 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.914 -7.154 -7.847 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.860 -9.221 -8.541 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.486 -8.570 -8.575 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.154 -7.447 -10.597 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.423 -7.306 -10.362 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.986 -9.413 -11.190 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.487 -10.086 -10.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.493 -9.955 -12.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.686 -8.930 -12.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.232 -8.278 -12.937 1.00 0.00 H new ATOM 150 N CYS A 10 -2.072 -6.169 -4.346 1.00 0.00 N ATOM 151 CA CYS A 10 -1.241 -5.525 -3.335 1.00 0.00 C ATOM 152 C CYS A 10 -1.225 -6.337 -2.045 1.00 0.00 C ATOM 153 O CYS A 10 -0.194 -6.444 -1.380 1.00 0.00 O ATOM 154 CB CYS A 10 -1.748 -4.108 -3.056 1.00 0.00 C ATOM 155 SG CYS A 10 -0.428 -2.863 -2.901 1.00 0.00 S ATOM 0 H CYS A 10 -3.063 -6.219 -4.108 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.222 -5.470 -3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.421 -3.810 -3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.333 -4.118 -2.137 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.158 -2.368 -4.073 1.00 0.00 H new ATOM 160 N ALA A 11 -2.373 -6.908 -1.696 1.00 0.00 N ATOM 161 CA ALA A 11 -2.490 -7.711 -0.485 1.00 0.00 C ATOM 162 C ALA A 11 -2.270 -9.190 -0.784 1.00 0.00 C ATOM 163 O ALA A 11 -3.178 -9.882 -1.244 1.00 0.00 O ATOM 164 CB ALA A 11 -3.851 -7.498 0.159 1.00 0.00 C ATOM 0 H ALA A 11 -3.235 -6.829 -2.235 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.716 -7.389 0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.925 -8.104 1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.971 -6.446 0.417 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.634 -7.792 -0.540 1.00 0.00 H new ATOM 170 N ALA A 12 -1.058 -9.667 -0.520 1.00 0.00 N ATOM 171 CA ALA A 12 -0.718 -11.065 -0.762 1.00 0.00 C ATOM 172 C ALA A 12 -0.521 -11.816 0.550 1.00 0.00 C ATOM 173 O ALA A 12 -0.790 -13.015 0.637 1.00 0.00 O ATOM 174 CB ALA A 12 0.534 -11.161 -1.621 1.00 0.00 C ATOM 0 H ALA A 12 -0.295 -9.107 -0.139 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.548 -11.529 -1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.777 -12.209 -1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.359 -10.667 -2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.365 -10.676 -1.109 1.00 0.00 H new ATOM 180 N ALA A 13 -0.048 -11.105 1.569 1.00 0.00 N ATOM 181 CA ALA A 13 0.185 -11.705 2.876 1.00 0.00 C ATOM 182 C ALA A 13 -0.071 -10.701 3.996 1.00 0.00 C ATOM 183 O ALA A 13 0.558 -10.760 5.051 1.00 0.00 O ATOM 184 CB ALA A 13 1.605 -12.243 2.963 1.00 0.00 C ATOM 0 H ALA A 13 0.181 -10.113 1.514 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.515 -12.532 2.998 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.766 -12.689 3.945 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.756 -12.999 2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.313 -11.427 2.814 1.00 0.00 H new ATOM 190 N ALA A 14 -0.999 -9.780 3.757 1.00 0.00 N ATOM 191 CA ALA A 14 -1.338 -8.763 4.744 1.00 0.00 C ATOM 192 C ALA A 14 -0.122 -7.917 5.102 1.00 0.00 C ATOM 193 O ALA A 14 -0.003 -7.427 6.225 1.00 0.00 O ATOM 194 CB ALA A 14 -1.917 -9.413 5.992 1.00 0.00 C ATOM 0 H ALA A 14 -1.529 -9.718 2.888 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.089 -8.104 4.308 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.166 -8.642 6.721 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.817 -9.968 5.729 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.183 -10.095 6.421 1.00 0.00 H new ATOM 200 N ASN A 15 0.779 -7.747 4.139 1.00 0.00 N ATOM 201 CA ASN A 15 1.987 -6.959 4.354 1.00 0.00 C ATOM 202 C ASN A 15 1.736 -5.486 4.047 1.00 0.00 C ATOM 203 O ASN A 15 1.459 -5.117 2.906 1.00 0.00 O ATOM 204 CB ASN A 15 3.127 -7.487 3.480 1.00 0.00 C ATOM 205 CG ASN A 15 3.904 -8.599 4.155 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.154 -8.557 5.359 1.00 0.00 O ATOM 207 ND2 ASN A 15 4.293 -9.605 3.379 1.00 0.00 N ATOM 0 H ASN A 15 0.695 -8.144 3.203 1.00 0.00 H new ATOM 0 HA ASN A 15 2.270 -7.050 5.403 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.719 -7.852 2.537 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.805 -6.669 3.238 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.820 -10.382 3.777 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.064 -9.600 2.385 1.00 0.00 H new ATOM 214 N VAL A 16 1.836 -4.648 5.074 1.00 0.00 N ATOM 215 CA VAL A 16 1.620 -3.215 4.915 1.00 0.00 C ATOM 216 C VAL A 16 2.751 -2.575 4.116 1.00 0.00 C ATOM 217 O VAL A 16 2.513 -1.747 3.237 1.00 0.00 O ATOM 218 CB VAL A 16 1.497 -2.510 6.280 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.778 -2.671 7.085 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.156 -1.038 6.094 1.00 0.00 C ATOM 0 H VAL A 16 2.065 -4.937 6.025 1.00 0.00 H new ATOM 0 HA VAL A 16 0.684 -3.092 4.370 1.00 0.00 H new ATOM 0 HB VAL A 16 0.686 -2.979 6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.670 -2.166 8.045 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.972 -3.731 7.252 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.611 -2.232 6.536 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.073 -0.558 7.069 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.942 -0.553 5.516 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.208 -0.948 5.564 1.00 0.00 H new ATOM 230 N ALA A 17 3.984 -2.964 4.428 1.00 0.00 N ATOM 231 CA ALA A 17 5.150 -2.427 3.738 1.00 0.00 C ATOM 232 C ALA A 17 5.066 -2.691 2.239 1.00 0.00 C ATOM 233 O ALA A 17 5.286 -1.791 1.428 1.00 0.00 O ATOM 234 CB ALA A 17 6.425 -3.027 4.311 1.00 0.00 C ATOM 0 H ALA A 17 4.200 -3.648 5.153 1.00 0.00 H new ATOM 0 HA ALA A 17 5.170 -1.348 3.892 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.288 -2.617 3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.496 -2.785 5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.406 -4.110 4.187 1.00 0.00 H new ATOM 240 N ALA A 18 4.738 -3.927 1.878 1.00 0.00 N ATOM 241 CA ALA A 18 4.616 -4.307 0.476 1.00 0.00 C ATOM 242 C ALA A 18 3.576 -3.450 -0.242 1.00 0.00 C ATOM 243 O ALA A 18 3.575 -3.359 -1.469 1.00 0.00 O ATOM 244 CB ALA A 18 4.258 -5.781 0.360 1.00 0.00 C ATOM 0 H ALA A 18 4.552 -4.683 2.537 1.00 0.00 H new ATOM 0 HA ALA A 18 5.579 -4.137 -0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.170 -6.052 -0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.038 -6.383 0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.309 -5.966 0.863 1.00 0.00 H new ATOM 250 N HIS A 19 2.691 -2.825 0.529 1.00 0.00 N ATOM 251 CA HIS A 19 1.648 -1.978 -0.034 1.00 0.00 C ATOM 252 C HIS A 19 2.145 -0.541 -0.197 1.00 0.00 C ATOM 253 O HIS A 19 2.267 -0.040 -1.314 1.00 0.00 O ATOM 254 CB HIS A 19 0.402 -2.021 0.863 1.00 0.00 C ATOM 255 CG HIS A 19 -0.479 -0.809 0.764 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.086 -0.454 -0.416 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.818 0.087 1.722 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.777 0.640 -0.154 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.645 1.007 1.130 1.00 0.00 N ATOM 0 H HIS A 19 2.677 -2.890 1.547 1.00 0.00 H new ATOM 0 HA HIS A 19 1.385 -2.356 -1.022 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.185 -2.903 0.606 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.720 -2.140 1.899 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.017 -0.937 -1.312 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.498 0.078 2.754 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.373 1.172 -0.881 1.00 0.00 H new ATOM 267 N ILE A 20 2.422 0.116 0.924 1.00 0.00 N ATOM 268 CA ILE A 20 2.894 1.495 0.909 1.00 0.00 C ATOM 269 C ILE A 20 4.210 1.640 0.146 1.00 0.00 C ATOM 270 O ILE A 20 4.565 2.736 -0.287 1.00 0.00 O ATOM 271 CB ILE A 20 3.078 2.038 2.342 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.452 3.522 2.308 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.139 1.236 3.083 1.00 0.00 C ATOM 274 CD1 ILE A 20 2.863 4.319 3.453 1.00 0.00 C ATOM 0 H ILE A 20 2.327 -0.286 1.857 1.00 0.00 H new ATOM 0 HA ILE A 20 2.128 2.077 0.397 1.00 0.00 H new ATOM 0 HB ILE A 20 2.133 1.934 2.875 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.538 3.616 2.331 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.115 3.952 1.365 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.256 1.632 4.092 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.834 0.191 3.137 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.088 1.310 2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.169 5.362 3.366 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.775 4.256 3.419 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.220 3.914 4.400 1.00 0.00 H new ATOM 286 N THR A 21 4.935 0.534 -0.016 1.00 0.00 N ATOM 287 CA THR A 21 6.213 0.556 -0.727 1.00 0.00 C ATOM 288 C THR A 21 6.085 1.277 -2.066 1.00 0.00 C ATOM 289 O THR A 21 6.903 2.133 -2.402 1.00 0.00 O ATOM 290 CB THR A 21 6.726 -0.867 -0.950 1.00 0.00 C ATOM 291 OG1 THR A 21 7.940 -0.853 -1.680 1.00 0.00 O ATOM 292 CG2 THR A 21 5.750 -1.744 -1.703 1.00 0.00 C ATOM 0 H THR A 21 4.661 -0.384 0.333 1.00 0.00 H new ATOM 0 HA THR A 21 6.928 1.100 -0.110 1.00 0.00 H new ATOM 0 HB THR A 21 6.868 -1.282 0.048 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.253 -1.772 -1.811 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.176 -2.740 -1.827 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.818 -1.816 -1.143 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.552 -1.310 -2.683 1.00 0.00 H new ATOM 300 N HIS A 22 5.054 0.925 -2.827 1.00 0.00 N ATOM 301 CA HIS A 22 4.820 1.540 -4.128 1.00 0.00 C ATOM 302 C HIS A 22 3.591 2.444 -4.089 1.00 0.00 C ATOM 303 O HIS A 22 3.507 3.427 -4.826 1.00 0.00 O ATOM 304 CB HIS A 22 4.643 0.464 -5.201 1.00 0.00 C ATOM 305 CG HIS A 22 3.448 -0.410 -4.982 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.527 -1.669 -4.423 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.137 -0.203 -5.251 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.319 -2.198 -4.358 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.457 -1.328 -4.854 1.00 0.00 N ATOM 0 H HIS A 22 4.368 0.217 -2.565 1.00 0.00 H new ATOM 0 HA HIS A 22 5.689 2.149 -4.376 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.557 0.945 -6.175 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.537 -0.158 -5.231 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.386 -2.121 -4.109 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.706 0.682 -5.695 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.077 -3.175 -3.966 1.00 0.00 H new ATOM 318 N CYS A 23 2.639 2.106 -3.225 1.00 0.00 N ATOM 319 CA CYS A 23 1.415 2.887 -3.091 1.00 0.00 C ATOM 320 C CYS A 23 1.659 4.140 -2.256 1.00 0.00 C ATOM 321 O CYS A 23 1.833 4.063 -1.039 1.00 0.00 O ATOM 322 CB CYS A 23 0.313 2.041 -2.453 1.00 0.00 C ATOM 323 SG CYS A 23 -0.457 0.844 -3.592 1.00 0.00 S ATOM 0 H CYS A 23 2.692 1.296 -2.607 1.00 0.00 H new ATOM 0 HA CYS A 23 1.097 3.193 -4.088 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.730 1.501 -1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.459 2.704 -2.062 1.00 0.00 H new ATOM 0 HG CYS A 23 0.231 -0.259 -3.593 1.00 0.00 H new ATOM 328 N TYR A 24 1.670 5.293 -2.916 1.00 0.00 N ATOM 329 CA TYR A 24 1.891 6.563 -2.234 1.00 0.00 C ATOM 330 C TYR A 24 0.588 7.105 -1.657 1.00 0.00 C ATOM 331 O TYR A 24 0.415 7.169 -0.441 1.00 0.00 O ATOM 332 CB TYR A 24 2.502 7.583 -3.197 1.00 0.00 C ATOM 333 CG TYR A 24 4.008 7.506 -3.287 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.654 6.282 -3.408 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.786 8.658 -3.250 1.00 0.00 C ATOM 336 CE1 TYR A 24 6.032 6.208 -3.490 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.164 8.592 -3.332 1.00 0.00 C ATOM 338 CZ TYR A 24 6.781 7.365 -3.452 1.00 0.00 C ATOM 339 OH TYR A 24 8.153 7.296 -3.534 1.00 0.00 O ATOM 0 H TYR A 24 1.528 5.374 -3.923 1.00 0.00 H new ATOM 0 HA TYR A 24 2.585 6.390 -1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.079 7.431 -4.190 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.217 8.586 -2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.070 5.374 -3.438 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.305 9.620 -3.156 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.519 5.249 -3.583 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.754 9.496 -3.302 1.00 0.00 H new ATOM 0 HH TYR A 24 8.529 8.200 -3.494 1.00 0.00 H new