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 5 CYS SG : rot 151:sc= -0.279 USER MOD Set 1.2: A 10 CYS SG : rot 91:sc= -0.515 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -3.86! K(o=-13!,f=-13) USER MOD Set 1.4: A 22 HIS : no HE2:sc= -1.26 K(o=-13,f=-20!) USER MOD Set 1.5: A 23 CYS SG : rot 77:sc= -6.69! USER MOD Single : A 1 PHE N :NH3+ 135:sc= 0.586 (180deg=0.165) 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=-5.78e-05 X(o=-5.8e-05,f=0.35) 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 -3.333 1.965 4.518 1.00 0.00 N ATOM 2 CA PHE A 1 -2.756 0.609 4.713 1.00 0.00 C ATOM 3 C PHE A 1 -3.190 -0.340 3.602 1.00 0.00 C ATOM 4 O PHE A 1 -4.067 -0.015 2.801 1.00 0.00 O ATOM 5 CB PHE A 1 -3.212 0.075 6.072 1.00 0.00 C ATOM 6 CG PHE A 1 -2.978 1.036 7.203 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.697 1.273 7.675 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.040 1.700 7.796 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.479 2.156 8.715 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.828 2.584 8.837 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.546 2.813 9.297 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.707 2.317 5.423 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.594 2.611 4.174 1.00 0.00 H new ATOM 0 H3 PHE A 1 -4.103 1.918 3.820 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.669 0.676 4.681 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.275 -0.163 6.022 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -2.686 -0.856 6.282 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.859 0.762 7.225 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -5.045 1.525 7.441 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.475 2.333 9.073 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.664 3.095 9.290 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.378 3.504 10.110 1.00 0.00 H new ATOM 23 N VAL A 2 -2.570 -1.516 3.558 1.00 0.00 N ATOM 24 CA VAL A 2 -2.893 -2.513 2.544 1.00 0.00 C ATOM 25 C VAL A 2 -4.368 -2.896 2.600 1.00 0.00 C ATOM 26 O VAL A 2 -4.988 -3.171 1.572 1.00 0.00 O ATOM 27 CB VAL A 2 -2.032 -3.782 2.714 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.297 -4.436 4.062 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.293 -4.761 1.578 1.00 0.00 C ATOM 0 H VAL A 2 -1.842 -1.801 4.213 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.677 -2.064 1.574 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.982 -3.491 2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.680 -5.329 4.161 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.053 -3.736 4.861 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.349 -4.713 4.132 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.677 -5.650 1.715 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.345 -5.045 1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.044 -4.290 0.627 1.00 0.00 H new ATOM 39 N SER A 3 -4.925 -2.911 3.806 1.00 0.00 N ATOM 40 CA SER A 3 -6.328 -3.259 3.996 1.00 0.00 C ATOM 41 C SER A 3 -7.239 -2.233 3.330 1.00 0.00 C ATOM 42 O SER A 3 -8.344 -2.559 2.894 1.00 0.00 O ATOM 43 CB SER A 3 -6.654 -3.354 5.488 1.00 0.00 C ATOM 44 OG SER A 3 -7.656 -4.327 5.730 1.00 0.00 O ATOM 0 H SER A 3 -4.426 -2.686 4.667 1.00 0.00 H new ATOM 0 HA SER A 3 -6.502 -4.229 3.530 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.753 -3.609 6.045 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.990 -2.383 5.853 1.00 0.00 H new ATOM 0 HG SER A 3 -7.845 -4.370 6.691 1.00 0.00 H new ATOM 50 N THR A 4 -6.770 -0.991 3.253 1.00 0.00 N ATOM 51 CA THR A 4 -7.545 0.081 2.640 1.00 0.00 C ATOM 52 C THR A 4 -6.969 0.468 1.281 1.00 0.00 C ATOM 53 O THR A 4 -7.178 1.585 0.803 1.00 0.00 O ATOM 54 CB THR A 4 -7.577 1.304 3.559 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.754 0.912 4.909 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.681 2.282 3.215 1.00 0.00 C ATOM 0 H THR A 4 -5.858 -0.703 3.607 1.00 0.00 H new ATOM 0 HA THR A 4 -8.562 -0.283 2.491 1.00 0.00 H new ATOM 0 HB THR A 4 -6.617 1.800 3.415 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.770 1.707 5.481 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.648 3.126 3.904 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.544 2.641 2.195 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.647 1.784 3.298 1.00 0.00 H new ATOM 64 N CYS A 5 -6.245 -0.457 0.658 1.00 0.00 N ATOM 65 CA CYS A 5 -5.645 -0.207 -0.648 1.00 0.00 C ATOM 66 C CYS A 5 -6.724 -0.007 -1.708 1.00 0.00 C ATOM 67 O CYS A 5 -7.855 -0.466 -1.551 1.00 0.00 O ATOM 68 CB CYS A 5 -4.729 -1.366 -1.044 1.00 0.00 C ATOM 69 SG CYS A 5 -3.875 -1.128 -2.636 1.00 0.00 S ATOM 0 H CYS A 5 -6.060 -1.386 1.036 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.051 0.705 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.984 -1.510 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.319 -2.281 -1.094 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.740 -1.761 -2.618 1.00 0.00 H new ATOM 74 N TYR A 6 -6.369 0.685 -2.786 1.00 0.00 N ATOM 75 CA TYR A 6 -7.310 0.947 -3.869 1.00 0.00 C ATOM 76 C TYR A 6 -6.934 0.166 -5.124 1.00 0.00 C ATOM 77 O TYR A 6 -7.777 -0.495 -5.730 1.00 0.00 O ATOM 78 CB TYR A 6 -7.356 2.445 -4.182 1.00 0.00 C ATOM 79 CG TYR A 6 -5.989 3.071 -4.353 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.251 3.486 -3.252 1.00 0.00 C ATOM 81 CD2 TYR A 6 -5.440 3.247 -5.616 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.004 4.059 -3.405 1.00 0.00 C ATOM 83 CE2 TYR A 6 -4.192 3.819 -5.777 1.00 0.00 C ATOM 84 CZ TYR A 6 -3.479 4.223 -4.669 1.00 0.00 C ATOM 85 OH TYR A 6 -2.236 4.794 -4.825 1.00 0.00 O ATOM 0 H TYR A 6 -5.438 1.074 -2.933 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.297 0.619 -3.543 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.934 2.600 -5.093 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.884 2.959 -3.379 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.659 3.358 -2.260 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.997 2.932 -6.486 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.443 4.377 -2.539 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.778 3.949 -6.766 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.013 4.836 -5.778 1.00 0.00 H new ATOM 95 N LEU A 7 -5.665 0.247 -5.510 1.00 0.00 N ATOM 96 CA LEU A 7 -5.183 -0.452 -6.696 1.00 0.00 C ATOM 97 C LEU A 7 -4.956 -1.936 -6.401 1.00 0.00 C ATOM 98 O LEU A 7 -4.238 -2.284 -5.465 1.00 0.00 O ATOM 99 CB LEU A 7 -3.885 0.184 -7.197 1.00 0.00 C ATOM 100 CG LEU A 7 -2.742 0.212 -6.180 1.00 0.00 C ATOM 101 CD1 LEU A 7 -1.829 -0.992 -6.368 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.952 1.508 -6.303 1.00 0.00 C ATOM 0 H LEU A 7 -4.953 0.789 -5.020 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.944 -0.366 -7.471 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.551 -0.358 -8.082 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.097 1.206 -7.511 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.170 0.164 -5.179 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.022 -0.955 -5.636 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.402 -1.909 -6.230 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.408 -0.976 -7.373 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.143 1.512 -5.573 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.535 1.586 -7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.612 2.355 -6.118 1.00 0.00 H new ATOM 114 N PRO A 8 -5.568 -2.834 -7.196 1.00 0.00 N ATOM 115 CA PRO A 8 -5.421 -4.282 -7.007 1.00 0.00 C ATOM 116 C PRO A 8 -3.962 -4.722 -7.024 1.00 0.00 C ATOM 117 O PRO A 8 -3.053 -3.896 -6.941 1.00 0.00 O ATOM 118 CB PRO A 8 -6.172 -4.882 -8.200 1.00 0.00 C ATOM 119 CG PRO A 8 -7.127 -3.822 -8.624 1.00 0.00 C ATOM 120 CD PRO A 8 -6.446 -2.515 -8.338 1.00 0.00 C ATOM 0 HA PRO A 8 -5.807 -4.604 -6.040 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.487 -5.143 -9.007 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.695 -5.796 -7.918 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.367 -3.914 -9.683 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.066 -3.901 -8.076 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.876 -2.162 -9.197 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.164 -1.733 -8.088 1.00 0.00 H new ATOM 128 N LYS A 9 -3.744 -6.029 -7.133 1.00 0.00 N ATOM 129 CA LYS A 9 -2.394 -6.580 -7.162 1.00 0.00 C ATOM 130 C LYS A 9 -1.626 -6.207 -5.898 1.00 0.00 C ATOM 131 O LYS A 9 -0.407 -6.044 -5.926 1.00 0.00 O ATOM 132 CB LYS A 9 -1.643 -6.077 -8.396 1.00 0.00 C ATOM 133 CG LYS A 9 -0.651 -7.084 -8.956 1.00 0.00 C ATOM 134 CD LYS A 9 -0.568 -7.001 -10.471 1.00 0.00 C ATOM 135 CE LYS A 9 -0.425 -8.379 -11.098 1.00 0.00 C ATOM 136 NZ LYS A 9 -1.170 -8.485 -12.381 1.00 0.00 N ATOM 0 H LYS A 9 -4.485 -6.726 -7.203 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.473 -7.666 -7.210 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.365 -5.821 -9.171 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.112 -5.160 -8.140 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.334 -6.903 -8.526 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.947 -8.091 -8.661 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.463 -6.515 -10.859 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.281 -6.380 -10.756 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.630 -8.591 -11.272 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.791 -9.134 -10.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.047 -9.439 -12.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.181 -8.308 -12.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.804 -7.782 -13.054 1.00 0.00 H new ATOM 150 N CYS A 10 -2.350 -6.073 -4.791 1.00 0.00 N ATOM 151 CA CYS A 10 -1.738 -5.719 -3.516 1.00 0.00 C ATOM 152 C CYS A 10 -2.127 -6.718 -2.430 1.00 0.00 C ATOM 153 O CYS A 10 -3.026 -7.537 -2.620 1.00 0.00 O ATOM 154 CB CYS A 10 -2.154 -4.305 -3.103 1.00 0.00 C ATOM 155 SG CYS A 10 -0.759 -3.222 -2.654 1.00 0.00 S ATOM 0 H CYS A 10 -3.361 -6.204 -4.752 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.655 -5.749 -3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.707 -3.846 -3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.836 -4.371 -2.256 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.344 -2.588 -3.710 1.00 0.00 H new ATOM 160 N ALA A 11 -1.444 -6.644 -1.293 1.00 0.00 N ATOM 161 CA ALA A 11 -1.719 -7.541 -0.177 1.00 0.00 C ATOM 162 C ALA A 11 -1.490 -8.996 -0.573 1.00 0.00 C ATOM 163 O ALA A 11 -2.391 -9.659 -1.087 1.00 0.00 O ATOM 164 CB ALA A 11 -3.145 -7.346 0.319 1.00 0.00 C ATOM 0 H ALA A 11 -0.696 -5.972 -1.120 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.028 -7.298 0.631 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.336 -8.022 1.152 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.277 -6.316 0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.844 -7.560 -0.490 1.00 0.00 H new ATOM 170 N ALA A 12 -0.279 -9.486 -0.331 1.00 0.00 N ATOM 171 CA ALA A 12 0.069 -10.862 -0.663 1.00 0.00 C ATOM 172 C ALA A 12 0.252 -11.701 0.597 1.00 0.00 C ATOM 173 O ALA A 12 -0.013 -12.904 0.598 1.00 0.00 O ATOM 174 CB ALA A 12 1.331 -10.897 -1.511 1.00 0.00 C ATOM 0 H ALA A 12 0.478 -8.950 0.094 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.753 -11.290 -1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.579 -11.931 -1.752 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.165 -10.340 -2.433 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.154 -10.446 -0.957 1.00 0.00 H new ATOM 180 N ALA A 13 0.708 -11.061 1.668 1.00 0.00 N ATOM 181 CA ALA A 13 0.927 -11.749 2.934 1.00 0.00 C ATOM 182 C ALA A 13 0.470 -10.893 4.111 1.00 0.00 C ATOM 183 O ALA A 13 1.026 -10.977 5.205 1.00 0.00 O ATOM 184 CB ALA A 13 2.395 -12.117 3.086 1.00 0.00 C ATOM 0 H ALA A 13 0.933 -10.066 1.684 1.00 0.00 H new ATOM 0 HA ALA A 13 0.332 -12.662 2.931 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.545 -12.630 4.036 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.692 -12.773 2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.001 -11.211 3.063 1.00 0.00 H new ATOM 190 N ALA A 14 -0.547 -10.068 3.877 1.00 0.00 N ATOM 191 CA ALA A 14 -1.078 -9.198 4.918 1.00 0.00 C ATOM 192 C ALA A 14 -0.005 -8.251 5.444 1.00 0.00 C ATOM 193 O ALA A 14 -0.024 -7.863 6.612 1.00 0.00 O ATOM 194 CB ALA A 14 -1.656 -10.028 6.055 1.00 0.00 C ATOM 0 H ALA A 14 -1.018 -9.985 2.976 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.874 -8.595 4.481 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.049 -9.365 6.826 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.460 -10.658 5.674 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.874 -10.656 6.481 1.00 0.00 H new ATOM 200 N ASN A 15 0.930 -7.882 4.574 1.00 0.00 N ATOM 201 CA ASN A 15 2.012 -6.981 4.951 1.00 0.00 C ATOM 202 C ASN A 15 1.717 -5.556 4.492 1.00 0.00 C ATOM 203 O ASN A 15 1.432 -5.318 3.319 1.00 0.00 O ATOM 204 CB ASN A 15 3.334 -7.459 4.350 1.00 0.00 C ATOM 205 CG ASN A 15 4.081 -8.403 5.272 1.00 0.00 C ATOM 206 OD1 ASN A 15 3.530 -9.401 5.736 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.342 -8.090 5.544 1.00 0.00 N ATOM 0 H ASN A 15 0.960 -8.193 3.603 1.00 0.00 H new ATOM 0 HA ASN A 15 2.093 -6.985 6.038 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.139 -7.960 3.402 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.963 -6.596 4.131 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.894 -8.687 6.160 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.759 -7.253 5.137 1.00 0.00 H new ATOM 214 N VAL A 16 1.788 -4.613 5.426 1.00 0.00 N ATOM 215 CA VAL A 16 1.528 -3.212 5.118 1.00 0.00 C ATOM 216 C VAL A 16 2.637 -2.628 4.247 1.00 0.00 C ATOM 217 O VAL A 16 2.373 -1.848 3.331 1.00 0.00 O ATOM 218 CB VAL A 16 1.393 -2.370 6.403 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.688 -2.394 7.200 1.00 0.00 C ATOM 220 CG2 VAL A 16 0.989 -0.941 6.067 1.00 0.00 C ATOM 0 H VAL A 16 2.023 -4.794 6.402 1.00 0.00 H new ATOM 0 HA VAL A 16 0.586 -3.175 4.572 1.00 0.00 H new ATOM 0 HB VAL A 16 0.609 -2.809 7.020 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.571 -1.794 8.102 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.927 -3.421 7.476 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.496 -1.984 6.594 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.899 -0.363 6.986 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.747 -0.489 5.427 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.031 -0.946 5.546 1.00 0.00 H new ATOM 230 N ALA A 17 3.876 -3.010 4.538 1.00 0.00 N ATOM 231 CA ALA A 17 5.021 -2.524 3.779 1.00 0.00 C ATOM 232 C ALA A 17 4.888 -2.879 2.303 1.00 0.00 C ATOM 233 O ALA A 17 5.120 -2.043 1.431 1.00 0.00 O ATOM 234 CB ALA A 17 6.312 -3.095 4.349 1.00 0.00 C ATOM 0 H ALA A 17 4.112 -3.654 5.293 1.00 0.00 H new ATOM 0 HA ALA A 17 5.050 -1.438 3.864 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.160 -2.724 3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.418 -2.787 5.389 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.284 -4.183 4.294 1.00 0.00 H new ATOM 240 N ALA A 18 4.508 -4.123 2.031 1.00 0.00 N ATOM 241 CA ALA A 18 4.337 -4.588 0.659 1.00 0.00 C ATOM 242 C ALA A 18 3.311 -3.741 -0.090 1.00 0.00 C ATOM 243 O ALA A 18 3.279 -3.733 -1.320 1.00 0.00 O ATOM 244 CB ALA A 18 3.924 -6.052 0.647 1.00 0.00 C ATOM 0 H ALA A 18 4.313 -4.827 2.742 1.00 0.00 H new ATOM 0 HA ALA A 18 5.294 -4.485 0.147 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.800 -6.387 -0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.694 -6.651 1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.982 -6.169 1.183 1.00 0.00 H new ATOM 250 N HIS A 19 2.470 -3.032 0.659 1.00 0.00 N ATOM 251 CA HIS A 19 1.444 -2.185 0.066 1.00 0.00 C ATOM 252 C HIS A 19 1.991 -0.786 -0.219 1.00 0.00 C ATOM 253 O HIS A 19 2.108 -0.378 -1.374 1.00 0.00 O ATOM 254 CB HIS A 19 0.227 -2.110 1.000 1.00 0.00 C ATOM 255 CG HIS A 19 -0.614 -0.878 0.828 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.238 -0.593 -0.361 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.899 0.100 1.723 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.885 0.543 -0.168 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.709 1.001 1.080 1.00 0.00 N ATOM 0 H HIS A 19 2.481 -3.029 1.679 1.00 0.00 H new ATOM 0 HA HIS A 19 1.135 -2.623 -0.883 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.398 -2.987 0.833 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.574 -2.157 2.032 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.208 -1.145 -1.218 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.555 0.158 2.745 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.480 1.040 -0.920 1.00 0.00 H new ATOM 267 N ILE A 20 2.316 -0.056 0.843 1.00 0.00 N ATOM 268 CA ILE A 20 2.840 1.300 0.711 1.00 0.00 C ATOM 269 C ILE A 20 4.139 1.334 -0.095 1.00 0.00 C ATOM 270 O ILE A 20 4.512 2.376 -0.635 1.00 0.00 O ATOM 271 CB ILE A 20 3.085 1.940 2.093 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.530 3.397 1.937 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.120 1.143 2.874 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.126 4.279 3.098 1.00 0.00 C ATOM 0 H ILE A 20 2.226 -0.381 1.806 1.00 0.00 H new ATOM 0 HA ILE A 20 2.083 1.873 0.176 1.00 0.00 H new ATOM 0 HB ILE A 20 2.149 1.925 2.652 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.614 3.428 1.828 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.105 3.802 1.018 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.280 1.609 3.846 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.763 0.123 3.015 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.059 1.126 2.321 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.474 5.297 2.920 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.040 4.278 3.195 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.572 3.898 4.017 1.00 0.00 H new ATOM 286 N THR A 21 4.829 0.198 -0.172 1.00 0.00 N ATOM 287 CA THR A 21 6.087 0.116 -0.913 1.00 0.00 C ATOM 288 C THR A 21 5.949 0.733 -2.302 1.00 0.00 C ATOM 289 O THR A 21 6.784 1.533 -2.724 1.00 0.00 O ATOM 290 CB THR A 21 6.543 -1.339 -1.035 1.00 0.00 C ATOM 291 OG1 THR A 21 7.743 -1.426 -1.782 1.00 0.00 O ATOM 292 CG2 THR A 21 5.521 -2.233 -1.701 1.00 0.00 C ATOM 0 H THR A 21 4.540 -0.676 0.268 1.00 0.00 H new ATOM 0 HA THR A 21 6.837 0.680 -0.358 1.00 0.00 H new ATOM 0 HB THR A 21 6.689 -1.683 -0.011 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.020 -2.364 -1.848 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.908 -3.250 -1.755 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.598 -2.226 -1.121 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.319 -1.867 -2.708 1.00 0.00 H new ATOM 300 N HIS A 22 4.888 0.355 -3.008 1.00 0.00 N ATOM 301 CA HIS A 22 4.638 0.873 -4.349 1.00 0.00 C ATOM 302 C HIS A 22 3.447 1.826 -4.351 1.00 0.00 C ATOM 303 O HIS A 22 3.375 2.744 -5.167 1.00 0.00 O ATOM 304 CB HIS A 22 4.389 -0.277 -5.325 1.00 0.00 C ATOM 305 CG HIS A 22 3.172 -1.086 -4.999 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.221 -2.273 -4.300 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.864 -0.872 -5.283 1.00 0.00 C ATOM 308 CE1 HIS A 22 1.998 -2.755 -4.168 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.157 -1.924 -4.754 1.00 0.00 N ATOM 0 H HIS A 22 4.188 -0.308 -2.674 1.00 0.00 H new ATOM 0 HA HIS A 22 5.522 1.425 -4.669 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.287 0.128 -6.332 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.260 -0.932 -5.331 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.069 -2.711 -3.941 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.454 -0.032 -5.824 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.732 -3.673 -3.666 1.00 0.00 H new ATOM 318 N CYS A 23 2.515 1.601 -3.430 1.00 0.00 N ATOM 319 CA CYS A 23 1.326 2.439 -3.324 1.00 0.00 C ATOM 320 C CYS A 23 1.637 3.733 -2.579 1.00 0.00 C ATOM 321 O CYS A 23 2.327 3.724 -1.560 1.00 0.00 O ATOM 322 CB CYS A 23 0.206 1.682 -2.610 1.00 0.00 C ATOM 323 SG CYS A 23 -0.609 0.417 -3.639 1.00 0.00 S ATOM 0 H CYS A 23 2.560 0.845 -2.746 1.00 0.00 H new ATOM 0 HA CYS A 23 0.999 2.692 -4.332 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.615 1.203 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.543 2.397 -2.271 1.00 0.00 H new ATOM 0 HG CYS A 23 0.150 -0.636 -3.714 1.00 0.00 H new ATOM 328 N TYR A 24 1.122 4.845 -3.094 1.00 0.00 N ATOM 329 CA TYR A 24 1.345 6.147 -2.477 1.00 0.00 C ATOM 330 C TYR A 24 0.224 7.116 -2.833 1.00 0.00 C ATOM 331 O TYR A 24 -0.365 7.750 -1.956 1.00 0.00 O ATOM 332 CB TYR A 24 2.691 6.722 -2.921 1.00 0.00 C ATOM 333 CG TYR A 24 3.845 6.322 -2.029 1.00 0.00 C ATOM 334 CD1 TYR A 24 3.891 6.720 -0.699 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.889 5.547 -2.517 1.00 0.00 C ATOM 336 CE1 TYR A 24 4.943 6.358 0.119 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.946 5.180 -1.706 1.00 0.00 C ATOM 338 CZ TYR A 24 5.968 5.588 -0.389 1.00 0.00 C ATOM 339 OH TYR A 24 7.018 5.224 0.423 1.00 0.00 O ATOM 0 H TYR A 24 0.548 4.870 -3.937 1.00 0.00 H new ATOM 0 HA TYR A 24 1.355 6.011 -1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.899 6.393 -3.939 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.622 7.810 -2.945 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.090 7.323 -0.298 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.875 5.226 -3.548 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.963 6.676 1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.750 4.577 -2.101 1.00 0.00 H new ATOM 0 HH TYR A 24 7.654 4.682 -0.088 1.00 0.00 H new