USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 234 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 17 HIS : no HE2:sc= -1.8 K(o=-2.9,f=-6.2!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.49 K(o=-2.9,f=-3.5) USER MOD Set 1.3: A 22 SER OG : rot 58:sc= 1.36 USER MOD Single : A 1 TYR N :NH3+ 144:sc= 0.283 (180deg=0.0451) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-2.2) USER MOD Single : A 6 HIS : no HD1:sc= -0.0251 X(o=-0.025,f=-0.14) USER MOD Single : A 10 THR OG1 : rot -40:sc= 0.00305 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.832 USER MOD Single : A 25 GLN : amide:sc= -6.61! C(o=-6.6!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.637 -0.656 -0.134 1.00 41.41 N ATOM 2 CA TYR A 1 3.115 -0.529 -1.506 1.00 32.51 C ATOM 3 C TYR A 1 2.686 0.803 -2.112 1.00 0.53 C ATOM 4 O TYR A 1 1.506 1.155 -2.096 1.00 20.32 O ATOM 5 CB TYR A 1 2.587 -1.684 -2.360 1.00 5.31 C ATOM 6 CG TYR A 1 3.032 -3.046 -1.877 1.00 72.15 C ATOM 7 CD1 TYR A 1 4.314 -3.513 -2.139 1.00 3.23 C ATOM 8 CD2 TYR A 1 2.169 -3.867 -1.162 1.00 2.24 C ATOM 9 CE1 TYR A 1 4.725 -4.757 -1.701 1.00 35.14 C ATOM 10 CE2 TYR A 1 2.571 -5.112 -0.718 1.00 44.13 C ATOM 11 CZ TYR A 1 3.850 -5.553 -0.990 1.00 53.45 C ATOM 12 OH TYR A 1 4.254 -6.793 -0.552 1.00 14.21 O ATOM 0 H1 TYR A 1 2.376 -1.645 0.053 1.00 41.41 H new ATOM 0 H2 TYR A 1 3.389 -0.366 0.524 1.00 41.41 H new ATOM 0 H3 TYR A 1 1.805 -0.047 0.001 1.00 41.41 H new ATOM 0 HA TYR A 1 4.204 -0.565 -1.489 1.00 32.51 H new ATOM 0 HB2 TYR A 1 1.498 -1.649 -2.370 1.00 5.31 H new ATOM 0 HB3 TYR A 1 2.920 -1.546 -3.389 1.00 5.31 H new ATOM 0 HD1 TYR A 1 5.001 -2.893 -2.695 1.00 3.23 H new ATOM 0 HD2 TYR A 1 1.166 -3.526 -0.950 1.00 2.24 H new ATOM 0 HE1 TYR A 1 5.725 -5.105 -1.914 1.00 35.14 H new ATOM 0 HE2 TYR A 1 1.888 -5.737 -0.161 1.00 44.13 H new ATOM 0 HH TYR A 1 3.520 -7.224 -0.067 1.00 14.21 H new ATOM 22 N TYR A 2 3.653 1.541 -2.646 1.00 10.23 N ATOM 23 CA TYR A 2 3.378 2.837 -3.256 1.00 33.42 C ATOM 24 C TYR A 2 3.310 2.720 -4.775 1.00 64.25 C ATOM 25 O TYR A 2 2.492 3.372 -5.424 1.00 74.35 O ATOM 26 CB TYR A 2 4.452 3.850 -2.858 1.00 63.21 C ATOM 27 CG TYR A 2 5.698 3.216 -2.281 1.00 41.24 C ATOM 28 CD1 TYR A 2 5.933 3.221 -0.912 1.00 22.02 C ATOM 29 CD2 TYR A 2 6.641 2.614 -3.106 1.00 35.14 C ATOM 30 CE1 TYR A 2 7.070 2.644 -0.380 1.00 64.03 C ATOM 31 CE2 TYR A 2 7.780 2.033 -2.583 1.00 13.23 C ATOM 32 CZ TYR A 2 7.990 2.051 -1.220 1.00 23.13 C ATOM 33 OH TYR A 2 9.124 1.475 -0.695 1.00 65.21 O ATOM 0 H TYR A 2 4.634 1.264 -2.669 1.00 10.23 H new ATOM 0 HA TYR A 2 2.410 3.183 -2.893 1.00 33.42 H new ATOM 0 HB2 TYR A 2 4.726 4.439 -3.733 1.00 63.21 H new ATOM 0 HB3 TYR A 2 4.034 4.542 -2.126 1.00 63.21 H new ATOM 0 HD1 TYR A 2 5.214 3.684 -0.252 1.00 22.02 H new ATOM 0 HD2 TYR A 2 6.480 2.600 -4.174 1.00 35.14 H new ATOM 0 HE1 TYR A 2 7.238 2.657 0.687 1.00 64.03 H new ATOM 0 HE2 TYR A 2 8.502 1.567 -3.238 1.00 13.23 H new ATOM 0 HH TYR A 2 9.667 1.101 -1.420 1.00 65.21 H new ATOM 43 N HIS A 3 4.178 1.883 -5.337 1.00 53.41 N ATOM 44 CA HIS A 3 4.217 1.679 -6.781 1.00 22.23 C ATOM 45 C HIS A 3 2.826 1.365 -7.323 1.00 62.42 C ATOM 46 O HIS A 3 2.547 1.574 -8.504 1.00 64.30 O ATOM 47 CB HIS A 3 5.182 0.545 -7.130 1.00 53.02 C ATOM 48 CG HIS A 3 4.605 -0.820 -6.914 1.00 74.14 C ATOM 49 ND1 HIS A 3 3.955 -1.188 -5.755 1.00 24.11 N ATOM 50 CD2 HIS A 3 4.580 -1.908 -7.719 1.00 63.30 C ATOM 51 CE1 HIS A 3 3.558 -2.444 -5.855 1.00 23.12 C ATOM 52 NE2 HIS A 3 3.925 -2.904 -7.038 1.00 33.15 N ATOM 0 H HIS A 3 4.863 1.336 -4.815 1.00 53.41 H new ATOM 0 HA HIS A 3 4.568 2.601 -7.245 1.00 22.23 H new ATOM 0 HB2 HIS A 3 5.482 0.643 -8.173 1.00 53.02 H new ATOM 0 HB3 HIS A 3 6.084 0.649 -6.528 1.00 53.02 H new ATOM 0 HD2 HIS A 3 4.998 -1.979 -8.712 1.00 63.30 H new ATOM 0 HE1 HIS A 3 3.024 -3.000 -5.099 1.00 23.12 H new ATOM 0 HE2 HIS A 3 3.750 -3.846 -7.388 1.00 33.15 H new ATOM 60 N PHE A 4 1.957 0.861 -6.453 1.00 61.43 N ATOM 61 CA PHE A 4 0.596 0.516 -6.846 1.00 35.24 C ATOM 62 C PHE A 4 -0.138 1.736 -7.396 1.00 25.25 C ATOM 63 O PHE A 4 -1.176 1.609 -8.045 1.00 23.33 O ATOM 64 CB PHE A 4 -0.171 -0.059 -5.653 1.00 33.21 C ATOM 65 CG PHE A 4 -1.391 -0.842 -6.046 1.00 34.13 C ATOM 66 CD1 PHE A 4 -1.303 -2.197 -6.320 1.00 23.31 C ATOM 67 CD2 PHE A 4 -2.627 -0.222 -6.141 1.00 71.53 C ATOM 68 CE1 PHE A 4 -2.424 -2.921 -6.681 1.00 44.34 C ATOM 69 CE2 PHE A 4 -3.751 -0.941 -6.502 1.00 15.22 C ATOM 70 CZ PHE A 4 -3.649 -2.291 -6.773 1.00 74.24 C ATOM 0 H PHE A 4 2.171 0.683 -5.472 1.00 61.43 H new ATOM 0 HA PHE A 4 0.651 -0.237 -7.632 1.00 35.24 H new ATOM 0 HB2 PHE A 4 0.495 -0.703 -5.079 1.00 33.21 H new ATOM 0 HB3 PHE A 4 -0.469 0.757 -4.995 1.00 33.21 H new ATOM 0 HD1 PHE A 4 -0.347 -2.694 -6.251 1.00 23.31 H new ATOM 0 HD2 PHE A 4 -2.713 0.834 -5.931 1.00 71.53 H new ATOM 0 HE1 PHE A 4 -2.342 -3.977 -6.891 1.00 44.34 H new ATOM 0 HE2 PHE A 4 -4.709 -0.447 -6.572 1.00 15.22 H new ATOM 0 HZ PHE A 4 -4.526 -2.853 -7.057 1.00 74.24 H new ATOM 80 N TRP A 5 0.410 2.916 -7.130 1.00 51.32 N ATOM 81 CA TRP A 5 -0.192 4.160 -7.598 1.00 1.03 C ATOM 82 C TRP A 5 -0.135 4.255 -9.118 1.00 63.54 C ATOM 83 O TRP A 5 -1.049 4.782 -9.752 1.00 74.32 O ATOM 84 CB TRP A 5 0.519 5.361 -6.973 1.00 3.24 C ATOM 85 CG TRP A 5 1.856 5.647 -7.588 1.00 72.41 C ATOM 86 CD1 TRP A 5 2.846 4.744 -7.853 1.00 74.20 C ATOM 87 CD2 TRP A 5 2.349 6.922 -8.013 1.00 73.23 C ATOM 88 NE1 TRP A 5 3.924 5.381 -8.417 1.00 43.04 N ATOM 89 CE2 TRP A 5 3.644 6.717 -8.527 1.00 42.32 C ATOM 90 CE3 TRP A 5 1.821 8.216 -8.012 1.00 62.20 C ATOM 91 CZ2 TRP A 5 4.417 7.759 -9.032 1.00 43.33 C ATOM 92 CZ3 TRP A 5 2.590 9.249 -8.513 1.00 72.14 C ATOM 93 CH2 TRP A 5 3.876 9.016 -9.019 1.00 11.04 C ATOM 0 H TRP A 5 1.269 3.038 -6.594 1.00 51.32 H new ATOM 0 HA TRP A 5 -1.238 4.166 -7.292 1.00 1.03 H new ATOM 0 HB2 TRP A 5 -0.115 6.242 -7.074 1.00 3.24 H new ATOM 0 HB3 TRP A 5 0.649 5.182 -5.906 1.00 3.24 H new ATOM 0 HD1 TRP A 5 2.789 3.685 -7.649 1.00 74.20 H new ATOM 0 HE1 TRP A 5 4.793 4.932 -8.707 1.00 43.04 H new ATOM 0 HE3 TRP A 5 0.830 8.405 -7.627 1.00 62.20 H new ATOM 0 HZ2 TRP A 5 5.409 7.582 -9.420 1.00 43.33 H new ATOM 0 HZ3 TRP A 5 2.193 10.253 -8.515 1.00 72.14 H new ATOM 0 HH2 TRP A 5 4.451 9.844 -9.406 1.00 11.04 H new ATOM 104 N HIS A 6 0.945 3.741 -9.699 1.00 21.41 N ATOM 105 CA HIS A 6 1.120 3.767 -11.147 1.00 24.34 C ATOM 106 C HIS A 6 1.034 2.360 -11.730 1.00 33.41 C ATOM 107 O HIS A 6 0.466 2.156 -12.803 1.00 43.24 O ATOM 108 CB HIS A 6 2.465 4.399 -11.507 1.00 60.14 C ATOM 109 CG HIS A 6 2.556 4.837 -12.937 1.00 4.54 C ATOM 110 ND1 HIS A 6 1.569 5.566 -13.565 1.00 14.11 N ATOM 111 CD2 HIS A 6 3.527 4.648 -13.860 1.00 63.14 C ATOM 112 CE1 HIS A 6 1.927 5.804 -14.814 1.00 1.22 C ATOM 113 NE2 HIS A 6 3.112 5.258 -15.019 1.00 22.05 N ATOM 0 H HIS A 6 1.712 3.302 -9.189 1.00 21.41 H new ATOM 0 HA HIS A 6 0.318 4.368 -11.575 1.00 24.34 H new ATOM 0 HB2 HIS A 6 2.638 5.259 -10.860 1.00 60.14 H new ATOM 0 HB3 HIS A 6 3.260 3.682 -11.304 1.00 60.14 H new ATOM 0 HD2 HIS A 6 4.456 4.116 -13.713 1.00 63.14 H new ATOM 0 HE1 HIS A 6 1.349 6.352 -15.543 1.00 1.22 H new ATOM 0 HE2 HIS A 6 3.634 5.285 -15.895 1.00 22.05 H new ATOM 121 N ARG A 7 1.600 1.392 -11.016 1.00 2.30 N ATOM 122 CA ARG A 7 1.588 0.005 -11.464 1.00 24.00 C ATOM 123 C ARG A 7 0.188 -0.591 -11.350 1.00 64.14 C ATOM 124 O ARG A 7 -0.438 -0.927 -12.355 1.00 24.33 O ATOM 125 CB ARG A 7 2.576 -0.827 -10.644 1.00 4.52 C ATOM 126 CG ARG A 7 3.984 -0.254 -10.623 1.00 63.03 C ATOM 127 CD ARG A 7 4.965 -1.161 -11.349 1.00 62.51 C ATOM 128 NE ARG A 7 5.876 -0.408 -12.207 1.00 74.23 N ATOM 129 CZ ARG A 7 6.991 -0.915 -12.720 1.00 24.44 C ATOM 130 NH1 ARG A 7 7.332 -2.170 -12.462 1.00 23.52 N ATOM 131 NH2 ARG A 7 7.768 -0.167 -13.492 1.00 4.10 N ATOM 0 H ARG A 7 2.073 1.543 -10.125 1.00 2.30 H new ATOM 0 HA ARG A 7 1.889 -0.015 -12.512 1.00 24.00 H new ATOM 0 HB2 ARG A 7 2.210 -0.906 -9.620 1.00 4.52 H new ATOM 0 HB3 ARG A 7 2.610 -1.838 -11.049 1.00 4.52 H new ATOM 0 HG2 ARG A 7 3.984 0.731 -11.089 1.00 63.03 H new ATOM 0 HG3 ARG A 7 4.307 -0.118 -9.591 1.00 63.03 H new ATOM 0 HD2 ARG A 7 5.541 -1.729 -10.619 1.00 62.51 H new ATOM 0 HD3 ARG A 7 4.413 -1.883 -11.951 1.00 62.51 H new ATOM 0 HE ARG A 7 5.643 0.561 -12.424 1.00 74.23 H new ATOM 0 HH11 ARG A 7 6.737 -2.748 -11.868 1.00 23.52 H new ATOM 0 HH12 ARG A 7 8.189 -2.557 -12.857 1.00 23.52 H new ATOM 0 HH21 ARG A 7 7.509 0.799 -13.692 1.00 4.10 H new ATOM 0 HH22 ARG A 7 8.624 -0.558 -13.885 1.00 4.10 H new ATOM 145 N GLY A 8 -0.297 -0.720 -10.119 1.00 43.40 N ATOM 146 CA GLY A 8 -1.619 -1.276 -9.897 1.00 4.43 C ATOM 147 C GLY A 8 -2.702 -0.504 -10.624 1.00 0.25 C ATOM 148 O GLY A 8 -3.798 -1.019 -10.847 1.00 45.23 O ATOM 0 H GLY A 8 0.202 -0.449 -9.272 1.00 43.40 H new ATOM 0 HA2 GLY A 8 -1.633 -2.315 -10.228 1.00 4.43 H new ATOM 0 HA3 GLY A 8 -1.834 -1.279 -8.828 1.00 4.43 H new ATOM 152 N VAL A 9 -2.397 0.736 -10.992 1.00 51.41 N ATOM 153 CA VAL A 9 -3.353 1.581 -11.697 1.00 54.33 C ATOM 154 C VAL A 9 -3.204 1.438 -13.208 1.00 32.13 C ATOM 155 O VAL A 9 -4.066 1.872 -13.973 1.00 34.34 O ATOM 156 CB VAL A 9 -3.182 3.063 -11.314 1.00 55.30 C ATOM 157 CG1 VAL A 9 -4.236 3.918 -12.002 1.00 30.10 C ATOM 158 CG2 VAL A 9 -3.249 3.234 -9.804 1.00 22.42 C ATOM 0 H VAL A 9 -1.495 1.178 -10.814 1.00 51.41 H new ATOM 0 HA VAL A 9 -4.348 1.249 -11.400 1.00 54.33 H new ATOM 0 HB VAL A 9 -2.201 3.396 -11.652 1.00 55.30 H new ATOM 0 HG11 VAL A 9 -4.099 4.962 -11.719 1.00 30.10 H new ATOM 0 HG12 VAL A 9 -4.136 3.819 -13.083 1.00 30.10 H new ATOM 0 HG13 VAL A 9 -5.229 3.587 -11.697 1.00 30.10 H new ATOM 0 HG21 VAL A 9 -3.126 4.287 -9.551 1.00 22.42 H new ATOM 0 HG22 VAL A 9 -4.215 2.884 -9.441 1.00 22.42 H new ATOM 0 HG23 VAL A 9 -2.454 2.654 -9.336 1.00 22.42 H new ATOM 168 N THR A 10 -2.103 0.825 -13.633 1.00 14.23 N ATOM 169 CA THR A 10 -1.840 0.625 -15.052 1.00 21.50 C ATOM 170 C THR A 10 -2.973 -0.148 -15.718 1.00 20.03 C ATOM 171 O THR A 10 -3.089 -0.167 -16.943 1.00 71.53 O ATOM 172 CB THR A 10 -0.517 -0.132 -15.276 1.00 40.13 C ATOM 173 OG1 THR A 10 -0.016 0.137 -16.590 1.00 63.04 O ATOM 174 CG2 THR A 10 -0.713 -1.630 -15.100 1.00 15.04 C ATOM 0 H THR A 10 -1.380 0.459 -13.014 1.00 14.23 H new ATOM 0 HA THR A 10 -1.765 1.615 -15.502 1.00 21.50 H new ATOM 0 HB THR A 10 0.203 0.213 -14.534 1.00 40.13 H new ATOM 0 HG1 THR A 10 -0.760 0.150 -17.227 1.00 63.04 H new ATOM 0 HG21 THR A 10 0.235 -2.143 -15.263 1.00 15.04 H new ATOM 0 HG22 THR A 10 -1.067 -1.834 -14.089 1.00 15.04 H new ATOM 0 HG23 THR A 10 -1.448 -1.988 -15.821 1.00 15.04 H new ATOM 182 N LYS A 11 -3.808 -0.784 -14.903 1.00 1.22 N ATOM 183 CA LYS A 11 -4.934 -1.557 -15.412 1.00 73.10 C ATOM 184 C LYS A 11 -5.755 -0.736 -16.402 1.00 23.21 C ATOM 185 O LYS A 11 -6.192 -1.247 -17.433 1.00 54.42 O ATOM 186 CB LYS A 11 -5.825 -2.021 -14.257 1.00 24.20 C ATOM 187 CG LYS A 11 -7.245 -1.488 -14.331 1.00 43.23 C ATOM 188 CD LYS A 11 -8.095 -2.002 -13.181 1.00 65.25 C ATOM 189 CE LYS A 11 -9.425 -1.270 -13.101 1.00 33.11 C ATOM 190 NZ LYS A 11 -10.110 -1.505 -11.800 1.00 21.45 N ATOM 0 H LYS A 11 -3.726 -0.779 -13.886 1.00 1.22 H new ATOM 0 HA LYS A 11 -4.538 -2.430 -15.931 1.00 73.10 H new ATOM 0 HB2 LYS A 11 -5.855 -3.111 -14.248 1.00 24.20 H new ATOM 0 HB3 LYS A 11 -5.377 -1.706 -13.315 1.00 24.20 H new ATOM 0 HG2 LYS A 11 -7.227 -0.398 -14.312 1.00 43.23 H new ATOM 0 HG3 LYS A 11 -7.696 -1.783 -15.278 1.00 43.23 H new ATOM 0 HD2 LYS A 11 -8.273 -3.070 -13.308 1.00 65.25 H new ATOM 0 HD3 LYS A 11 -7.553 -1.878 -12.243 1.00 65.25 H new ATOM 0 HE2 LYS A 11 -9.260 -0.201 -13.237 1.00 33.11 H new ATOM 0 HE3 LYS A 11 -10.070 -1.599 -13.916 1.00 33.11 H new ATOM 0 HZ1 LYS A 11 -11.013 -0.989 -11.785 1.00 21.45 H new ATOM 0 HZ2 LYS A 11 -10.291 -2.522 -11.682 1.00 21.45 H new ATOM 0 HZ3 LYS A 11 -9.506 -1.168 -11.024 1.00 21.45 H new ATOM 204 N ARG A 12 -5.958 0.538 -16.082 1.00 21.40 N ATOM 205 CA ARG A 12 -6.725 1.429 -16.944 1.00 34.33 C ATOM 206 C ARG A 12 -5.846 2.007 -18.049 1.00 32.41 C ATOM 207 O ARG A 12 -6.344 2.455 -19.082 1.00 33.44 O ATOM 208 CB ARG A 12 -7.341 2.563 -16.122 1.00 21.53 C ATOM 209 CG ARG A 12 -6.380 3.178 -15.117 1.00 72.24 C ATOM 210 CD ARG A 12 -6.550 4.687 -15.036 1.00 33.30 C ATOM 211 NE ARG A 12 -7.954 5.074 -14.925 1.00 10.11 N ATOM 212 CZ ARG A 12 -8.403 6.295 -15.194 1.00 30.01 C ATOM 213 NH1 ARG A 12 -7.563 7.242 -15.588 1.00 61.11 N ATOM 214 NH2 ARG A 12 -9.695 6.571 -15.069 1.00 60.53 N ATOM 0 H ARG A 12 -5.602 0.976 -15.232 1.00 21.40 H new ATOM 0 HA ARG A 12 -7.524 0.848 -17.405 1.00 34.33 H new ATOM 0 HB2 ARG A 12 -7.693 3.341 -16.799 1.00 21.53 H new ATOM 0 HB3 ARG A 12 -8.214 2.183 -15.592 1.00 21.53 H new ATOM 0 HG2 ARG A 12 -6.549 2.738 -14.134 1.00 72.24 H new ATOM 0 HG3 ARG A 12 -5.354 2.941 -15.400 1.00 72.24 H new ATOM 0 HD2 ARG A 12 -6.000 5.068 -14.176 1.00 33.30 H new ATOM 0 HD3 ARG A 12 -6.116 5.149 -15.923 1.00 33.30 H new ATOM 0 HE ARG A 12 -8.626 4.368 -14.625 1.00 10.11 H new ATOM 0 HH11 ARG A 12 -6.569 7.034 -15.685 1.00 61.11 H new ATOM 0 HH12 ARG A 12 -7.911 8.179 -15.794 1.00 61.11 H new ATOM 0 HH21 ARG A 12 -10.345 5.845 -14.766 1.00 60.53 H new ATOM 0 HH22 ARG A 12 -10.038 7.509 -15.276 1.00 60.53 H new ATOM 228 N SER A 13 -4.536 1.993 -17.824 1.00 13.31 N ATOM 229 CA SER A 13 -3.588 2.520 -18.798 1.00 61.14 C ATOM 230 C SER A 13 -3.270 1.477 -19.865 1.00 61.24 C ATOM 231 O SER A 13 -2.776 1.806 -20.945 1.00 14.21 O ATOM 232 CB SER A 13 -2.300 2.961 -18.101 1.00 1.51 C ATOM 233 OG SER A 13 -2.136 4.367 -18.176 1.00 4.05 O ATOM 0 H SER A 13 -4.107 1.622 -16.976 1.00 13.31 H new ATOM 0 HA SER A 13 -4.045 3.383 -19.282 1.00 61.14 H new ATOM 0 HB2 SER A 13 -2.323 2.649 -17.057 1.00 1.51 H new ATOM 0 HB3 SER A 13 -1.445 2.467 -18.563 1.00 1.51 H new ATOM 0 HG SER A 13 -1.307 4.624 -17.722 1.00 4.05 H new ATOM 239 N LEU A 14 -3.556 0.217 -19.556 1.00 11.11 N ATOM 240 CA LEU A 14 -3.301 -0.876 -20.487 1.00 73.43 C ATOM 241 C LEU A 14 -4.582 -1.289 -21.206 1.00 42.12 C ATOM 242 O LEU A 14 -4.545 -1.738 -22.352 1.00 32.34 O ATOM 243 CB LEU A 14 -2.710 -2.077 -19.746 1.00 1.31 C ATOM 244 CG LEU A 14 -3.596 -2.704 -18.669 1.00 53.14 C ATOM 245 CD1 LEU A 14 -4.459 -3.807 -19.264 1.00 3.53 C ATOM 246 CD2 LEU A 14 -2.747 -3.245 -17.528 1.00 54.11 C ATOM 0 H LEU A 14 -3.965 -0.073 -18.668 1.00 11.11 H new ATOM 0 HA LEU A 14 -2.584 -0.527 -21.230 1.00 73.43 H new ATOM 0 HB2 LEU A 14 -2.464 -2.846 -20.479 1.00 1.31 H new ATOM 0 HB3 LEU A 14 -1.773 -1.767 -19.283 1.00 1.31 H new ATOM 0 HG LEU A 14 -4.253 -1.931 -18.271 1.00 53.14 H new ATOM 0 HD11 LEU A 14 -5.083 -4.242 -18.483 1.00 3.53 H new ATOM 0 HD12 LEU A 14 -5.094 -3.390 -20.046 1.00 3.53 H new ATOM 0 HD13 LEU A 14 -3.819 -4.580 -19.690 1.00 3.53 H new ATOM 0 HD21 LEU A 14 -3.394 -3.687 -16.771 1.00 54.11 H new ATOM 0 HD22 LEU A 14 -2.065 -4.004 -17.910 1.00 54.11 H new ATOM 0 HD23 LEU A 14 -2.173 -2.432 -17.084 1.00 54.11 H new ATOM 258 N SER A 15 -5.713 -1.131 -20.526 1.00 51.15 N ATOM 259 CA SER A 15 -7.005 -1.488 -21.100 1.00 34.34 C ATOM 260 C SER A 15 -6.994 -1.317 -22.616 1.00 4.45 C ATOM 261 O SER A 15 -7.249 -2.252 -23.374 1.00 32.20 O ATOM 262 CB SER A 15 -8.114 -0.630 -20.486 1.00 61.54 C ATOM 263 OG SER A 15 -8.944 -0.075 -21.492 1.00 32.34 O ATOM 0 H SER A 15 -5.761 -0.758 -19.578 1.00 51.15 H new ATOM 0 HA SER A 15 -7.198 -2.536 -20.873 1.00 34.34 H new ATOM 0 HB2 SER A 15 -8.715 -1.237 -19.808 1.00 61.54 H new ATOM 0 HB3 SER A 15 -7.673 0.170 -19.892 1.00 61.54 H new ATOM 0 HG SER A 15 -9.646 0.467 -21.075 1.00 32.34 H new ATOM 269 N PRO A 16 -6.690 -0.091 -23.069 1.00 23.40 N ATOM 270 CA PRO A 16 -6.636 0.233 -24.497 1.00 54.35 C ATOM 271 C PRO A 16 -5.454 -0.426 -25.198 1.00 65.21 C ATOM 272 O PRO A 16 -4.640 0.247 -25.832 1.00 53.10 O ATOM 273 CB PRO A 16 -6.484 1.756 -24.510 1.00 3.34 C ATOM 274 CG PRO A 16 -5.850 2.084 -23.202 1.00 25.11 C ATOM 275 CD PRO A 16 -6.374 1.071 -22.222 1.00 52.10 C ATOM 0 HA PRO A 16 -7.517 -0.126 -25.029 1.00 54.35 H new ATOM 0 HB2 PRO A 16 -5.864 2.085 -25.344 1.00 3.34 H new ATOM 0 HB3 PRO A 16 -7.450 2.249 -24.617 1.00 3.34 H new ATOM 0 HG2 PRO A 16 -4.763 2.034 -23.272 1.00 25.11 H new ATOM 0 HG3 PRO A 16 -6.103 3.097 -22.889 1.00 25.11 H new ATOM 0 HD2 PRO A 16 -5.632 0.825 -21.463 1.00 52.10 H new ATOM 0 HD3 PRO A 16 -7.256 1.438 -21.698 1.00 52.10 H new ATOM 283 N HIS A 17 -5.363 -1.747 -25.080 1.00 73.24 N ATOM 284 CA HIS A 17 -4.279 -2.498 -25.704 1.00 74.11 C ATOM 285 C HIS A 17 -4.805 -3.776 -26.350 1.00 74.31 C ATOM 286 O HIS A 17 -6.014 -3.952 -26.508 1.00 3.43 O ATOM 287 CB HIS A 17 -3.206 -2.840 -24.670 1.00 14.22 C ATOM 288 CG HIS A 17 -3.591 -3.962 -23.756 1.00 15.14 C ATOM 289 ND1 HIS A 17 -2.671 -4.806 -23.170 1.00 50.54 N ATOM 290 CD2 HIS A 17 -4.806 -4.376 -23.325 1.00 71.12 C ATOM 291 CE1 HIS A 17 -3.303 -5.691 -22.421 1.00 61.21 C ATOM 292 NE2 HIS A 17 -4.600 -5.452 -22.497 1.00 63.14 N ATOM 0 H HIS A 17 -6.027 -2.319 -24.558 1.00 73.24 H new ATOM 0 HA HIS A 17 -3.838 -1.874 -26.481 1.00 74.11 H new ATOM 0 HB2 HIS A 17 -2.285 -3.105 -25.189 1.00 14.22 H new ATOM 0 HB3 HIS A 17 -2.992 -1.953 -24.073 1.00 14.22 H new ATOM 0 HD1 HIS A 17 -1.660 -4.755 -23.296 1.00 50.54 H new ATOM 0 HD2 HIS A 17 -5.760 -3.941 -23.584 1.00 71.12 H new ATOM 0 HE1 HIS A 17 -2.838 -6.477 -21.844 1.00 61.21 H new ATOM 300 N ARG A 18 -3.890 -4.665 -26.723 1.00 34.25 N ATOM 301 CA ARG A 18 -4.262 -5.926 -27.353 1.00 52.02 C ATOM 302 C ARG A 18 -5.392 -6.606 -26.585 1.00 51.42 C ATOM 303 O ARG A 18 -5.193 -7.171 -25.510 1.00 65.20 O ATOM 304 CB ARG A 18 -3.052 -6.858 -27.432 1.00 23.15 C ATOM 305 CG ARG A 18 -2.214 -6.664 -28.685 1.00 20.41 C ATOM 306 CD ARG A 18 -1.227 -7.805 -28.877 1.00 73.43 C ATOM 307 NE ARG A 18 -1.715 -8.795 -29.834 1.00 70.20 N ATOM 308 CZ ARG A 18 -0.949 -9.740 -30.369 1.00 14.20 C ATOM 309 NH1 ARG A 18 0.333 -9.822 -30.042 1.00 71.50 N ATOM 310 NH2 ARG A 18 -1.466 -10.604 -31.233 1.00 33.55 N ATOM 0 H ARG A 18 -2.886 -4.535 -26.600 1.00 34.25 H new ATOM 0 HA ARG A 18 -4.611 -5.709 -28.362 1.00 52.02 H new ATOM 0 HB2 ARG A 18 -2.423 -6.698 -26.556 1.00 23.15 H new ATOM 0 HB3 ARG A 18 -3.397 -7.891 -27.392 1.00 23.15 H new ATOM 0 HG2 ARG A 18 -2.868 -6.597 -29.555 1.00 20.41 H new ATOM 0 HG3 ARG A 18 -1.673 -5.720 -28.620 1.00 20.41 H new ATOM 0 HD2 ARG A 18 -0.274 -7.405 -29.223 1.00 73.43 H new ATOM 0 HD3 ARG A 18 -1.041 -8.289 -27.918 1.00 73.43 H new ATOM 0 HE ARG A 18 -2.697 -8.759 -30.106 1.00 70.20 H new ATOM 0 HH11 ARG A 18 0.733 -9.159 -29.378 1.00 71.50 H new ATOM 0 HH12 ARG A 18 0.919 -10.548 -30.454 1.00 71.50 H new ATOM 0 HH21 ARG A 18 -2.452 -10.543 -31.487 1.00 33.55 H new ATOM 0 HH22 ARG A 18 -0.877 -11.329 -31.643 1.00 33.55 H new ATOM 324 N PRO A 19 -6.608 -6.549 -27.148 1.00 72.44 N ATOM 325 CA PRO A 19 -7.794 -7.154 -26.534 1.00 22.01 C ATOM 326 C PRO A 19 -7.746 -8.678 -26.558 1.00 4.15 C ATOM 327 O PRO A 19 -8.655 -9.345 -26.063 1.00 5.23 O ATOM 328 CB PRO A 19 -8.944 -6.642 -27.404 1.00 14.21 C ATOM 329 CG PRO A 19 -8.320 -6.351 -28.725 1.00 11.12 C ATOM 330 CD PRO A 19 -6.919 -5.892 -28.429 1.00 12.34 C ATOM 0 HA PRO A 19 -7.887 -6.889 -25.481 1.00 22.01 H new ATOM 0 HB2 PRO A 19 -9.734 -7.388 -27.495 1.00 14.21 H new ATOM 0 HB3 PRO A 19 -9.397 -5.748 -26.975 1.00 14.21 H new ATOM 0 HG2 PRO A 19 -8.314 -7.238 -29.358 1.00 11.12 H new ATOM 0 HG3 PRO A 19 -8.878 -5.582 -29.259 1.00 11.12 H new ATOM 0 HD2 PRO A 19 -6.224 -6.192 -29.213 1.00 12.34 H new ATOM 0 HD3 PRO A 19 -6.860 -4.807 -28.349 1.00 12.34 H new ATOM 338 N ARG A 20 -6.680 -9.223 -27.135 1.00 41.21 N ATOM 339 CA ARG A 20 -6.514 -10.669 -27.223 1.00 52.55 C ATOM 340 C ARG A 20 -6.447 -11.294 -25.833 1.00 61.13 C ATOM 341 O ARG A 20 -7.336 -12.048 -25.436 1.00 52.14 O ATOM 342 CB ARG A 20 -5.248 -11.011 -28.010 1.00 42.03 C ATOM 343 CG ARG A 20 -4.619 -12.334 -27.606 1.00 63.30 C ATOM 344 CD ARG A 20 -5.604 -13.484 -27.744 1.00 22.55 C ATOM 345 NE ARG A 20 -5.869 -14.134 -26.463 1.00 21.23 N ATOM 346 CZ ARG A 20 -6.655 -15.197 -26.326 1.00 44.43 C ATOM 347 NH1 ARG A 20 -7.249 -15.726 -27.387 1.00 23.45 N ATOM 348 NH2 ARG A 20 -6.847 -15.732 -25.127 1.00 43.52 N ATOM 0 H ARG A 20 -5.918 -8.685 -27.549 1.00 41.21 H new ATOM 0 HA ARG A 20 -7.379 -11.078 -27.745 1.00 52.55 H new ATOM 0 HB2 ARG A 20 -5.488 -11.042 -29.073 1.00 42.03 H new ATOM 0 HB3 ARG A 20 -4.518 -10.214 -27.871 1.00 42.03 H new ATOM 0 HG2 ARG A 20 -3.744 -12.527 -28.227 1.00 63.30 H new ATOM 0 HG3 ARG A 20 -4.271 -12.273 -26.575 1.00 63.30 H new ATOM 0 HD2 ARG A 20 -6.539 -13.112 -28.162 1.00 22.55 H new ATOM 0 HD3 ARG A 20 -5.209 -14.217 -28.448 1.00 22.55 H new ATOM 0 HE ARG A 20 -5.426 -13.751 -25.628 1.00 21.23 H new ATOM 0 HH11 ARG A 20 -7.103 -15.317 -28.310 1.00 23.45 H new ATOM 0 HH12 ARG A 20 -7.852 -16.542 -27.280 1.00 23.45 H new ATOM 0 HH21 ARG A 20 -6.391 -15.327 -24.309 1.00 43.52 H new ATOM 0 HH22 ARG A 20 -7.450 -16.548 -25.023 1.00 43.52 H new ATOM 362 N HIS A 21 -5.386 -10.977 -25.098 1.00 11.42 N ATOM 363 CA HIS A 21 -5.203 -11.507 -23.752 1.00 24.43 C ATOM 364 C HIS A 21 -5.869 -10.606 -22.717 1.00 1.13 C ATOM 365 O HIS A 21 -6.042 -10.994 -21.561 1.00 52.53 O ATOM 366 CB HIS A 21 -3.713 -11.652 -23.436 1.00 55.42 C ATOM 367 CG HIS A 21 -2.977 -10.348 -23.415 1.00 3.25 C ATOM 368 ND1 HIS A 21 -1.775 -10.173 -22.762 1.00 22.43 N ATOM 369 CD2 HIS A 21 -3.277 -9.152 -23.972 1.00 55.40 C ATOM 370 CE1 HIS A 21 -1.369 -8.926 -22.917 1.00 41.21 C ATOM 371 NE2 HIS A 21 -2.263 -8.285 -23.648 1.00 42.22 N ATOM 0 H HIS A 21 -4.640 -10.356 -25.412 1.00 11.42 H new ATOM 0 HA HIS A 21 -5.674 -12.489 -23.709 1.00 24.43 H new ATOM 0 HB2 HIS A 21 -3.601 -12.139 -22.467 1.00 55.42 H new ATOM 0 HB3 HIS A 21 -3.255 -12.307 -24.177 1.00 55.42 H new ATOM 0 HD1 HIS A 21 -1.277 -10.894 -22.240 1.00 22.43 H new ATOM 0 HD2 HIS A 21 -4.152 -8.922 -24.562 1.00 55.40 H new ATOM 0 HE1 HIS A 21 -0.461 -8.502 -22.515 1.00 41.21 H new ATOM 379 N SER A 22 -6.240 -9.401 -23.139 1.00 63.42 N ATOM 380 CA SER A 22 -6.883 -8.443 -22.248 1.00 23.12 C ATOM 381 C SER A 22 -8.032 -9.096 -21.486 1.00 25.44 C ATOM 382 O SER A 22 -8.403 -8.651 -20.400 1.00 20.14 O ATOM 383 CB SER A 22 -7.400 -7.243 -23.043 1.00 14.12 C ATOM 384 OG SER A 22 -7.310 -6.050 -22.283 1.00 32.44 O ATOM 0 H SER A 22 -6.106 -9.065 -24.093 1.00 63.42 H new ATOM 0 HA SER A 22 -6.141 -8.100 -21.527 1.00 23.12 H new ATOM 0 HB2 SER A 22 -6.824 -7.136 -23.962 1.00 14.12 H new ATOM 0 HB3 SER A 22 -8.436 -7.415 -23.334 1.00 14.12 H new ATOM 0 HG SER A 22 -6.380 -5.905 -22.010 1.00 32.44 H new ATOM 390 N ARG A 23 -8.590 -10.155 -22.063 1.00 30.10 N ATOM 391 CA ARG A 23 -9.697 -10.870 -21.440 1.00 14.12 C ATOM 392 C ARG A 23 -9.256 -11.524 -20.134 1.00 11.34 C ATOM 393 O ARG A 23 -10.051 -11.679 -19.205 1.00 64.43 O ATOM 394 CB ARG A 23 -10.248 -11.932 -22.394 1.00 10.25 C ATOM 395 CG ARG A 23 -10.963 -11.352 -23.603 1.00 62.12 C ATOM 396 CD ARG A 23 -11.417 -12.445 -24.558 1.00 41.34 C ATOM 397 NE ARG A 23 -11.525 -11.961 -25.932 1.00 44.11 N ATOM 398 CZ ARG A 23 -12.226 -12.579 -26.876 1.00 40.40 C ATOM 399 NH1 ARG A 23 -12.879 -13.698 -26.596 1.00 23.11 N ATOM 400 NH2 ARG A 23 -12.276 -12.076 -28.103 1.00 61.21 N ATOM 0 H ARG A 23 -8.294 -10.537 -22.961 1.00 30.10 H new ATOM 0 HA ARG A 23 -10.483 -10.148 -21.218 1.00 14.12 H new ATOM 0 HB2 ARG A 23 -9.427 -12.562 -22.736 1.00 10.25 H new ATOM 0 HB3 ARG A 23 -10.938 -12.575 -21.848 1.00 10.25 H new ATOM 0 HG2 ARG A 23 -11.826 -10.773 -23.274 1.00 62.12 H new ATOM 0 HG3 ARG A 23 -10.298 -10.664 -24.125 1.00 62.12 H new ATOM 0 HD2 ARG A 23 -10.712 -13.275 -24.520 1.00 41.34 H new ATOM 0 HD3 ARG A 23 -12.383 -12.832 -24.233 1.00 41.34 H new ATOM 0 HE ARG A 23 -11.035 -11.101 -26.180 1.00 44.11 H new ATOM 0 HH11 ARG A 23 -12.844 -14.087 -25.654 1.00 23.11 H new ATOM 0 HH12 ARG A 23 -13.416 -14.170 -27.323 1.00 23.11 H new ATOM 0 HH21 ARG A 23 -11.776 -11.214 -28.322 1.00 61.21 H new ATOM 0 HH22 ARG A 23 -12.814 -12.551 -28.827 1.00 61.21 H new ATOM 414 N LEU A 24 -7.985 -11.905 -20.069 1.00 33.01 N ATOM 415 CA LEU A 24 -7.438 -12.543 -18.877 1.00 4.23 C ATOM 416 C LEU A 24 -6.708 -11.528 -18.002 1.00 55.33 C ATOM 417 O LEU A 24 -6.396 -11.803 -16.844 1.00 72.43 O ATOM 418 CB LEU A 24 -6.484 -13.672 -19.271 1.00 3.23 C ATOM 419 CG LEU A 24 -6.739 -14.322 -20.631 1.00 43.22 C ATOM 420 CD1 LEU A 24 -5.516 -15.104 -21.087 1.00 14.24 C ATOM 421 CD2 LEU A 24 -7.961 -15.227 -20.569 1.00 45.33 C ATOM 0 H LEU A 24 -7.314 -11.783 -20.828 1.00 33.01 H new ATOM 0 HA LEU A 24 -8.267 -12.959 -18.305 1.00 4.23 H new ATOM 0 HB2 LEU A 24 -5.467 -13.281 -19.263 1.00 3.23 H new ATOM 0 HB3 LEU A 24 -6.534 -14.446 -18.506 1.00 3.23 H new ATOM 0 HG LEU A 24 -6.932 -13.534 -21.358 1.00 43.22 H new ATOM 0 HD11 LEU A 24 -5.716 -15.560 -22.057 1.00 14.24 H new ATOM 0 HD12 LEU A 24 -4.664 -14.430 -21.172 1.00 14.24 H new ATOM 0 HD13 LEU A 24 -5.291 -15.884 -20.359 1.00 14.24 H new ATOM 0 HD21 LEU A 24 -8.127 -15.681 -21.546 1.00 45.33 H new ATOM 0 HD22 LEU A 24 -7.797 -16.010 -19.828 1.00 45.33 H new ATOM 0 HD23 LEU A 24 -8.835 -14.639 -20.288 1.00 45.33 H new ATOM 433 N GLN A 25 -6.443 -10.353 -18.564 1.00 43.14 N ATOM 434 CA GLN A 25 -5.752 -9.296 -17.835 1.00 22.43 C ATOM 435 C GLN A 25 -6.745 -8.409 -17.092 1.00 1.04 C ATOM 436 O GLN A 25 -6.483 -7.972 -15.971 1.00 15.51 O ATOM 437 CB GLN A 25 -4.912 -8.451 -18.793 1.00 51.55 C ATOM 438 CG GLN A 25 -5.254 -6.970 -18.757 1.00 2.31 C ATOM 439 CD GLN A 25 -4.825 -6.303 -17.465 1.00 24.44 C ATOM 440 OE1 GLN A 25 -3.702 -6.495 -16.997 1.00 63.00 O ATOM 441 NE2 GLN A 25 -5.719 -5.515 -16.879 1.00 44.05 N ATOM 0 H GLN A 25 -6.696 -10.109 -19.521 1.00 43.14 H new ATOM 0 HA GLN A 25 -5.093 -9.765 -17.104 1.00 22.43 H new ATOM 0 HB2 GLN A 25 -3.858 -8.578 -18.547 1.00 51.55 H new ATOM 0 HB3 GLN A 25 -5.050 -8.823 -19.808 1.00 51.55 H new ATOM 0 HG2 GLN A 25 -4.773 -6.469 -19.597 1.00 2.31 H new ATOM 0 HG3 GLN A 25 -6.329 -6.846 -18.886 1.00 2.31 H new ATOM 0 HE21 GLN A 25 -6.638 -5.384 -17.302 1.00 44.05 H new ATOM 0 HE22 GLN A 25 -5.487 -5.041 -16.006 1.00 44.05 H new ATOM 450 N ARG A 26 -7.885 -8.147 -17.723 1.00 45.11 N ATOM 451 CA ARG A 26 -8.916 -7.310 -17.122 1.00 71.22 C ATOM 452 C ARG A 26 -9.297 -7.827 -15.738 1.00 1.32 C ATOM 453 O ARG A 26 -9.836 -7.086 -14.915 1.00 60.40 O ATOM 454 CB ARG A 26 -10.154 -7.266 -18.020 1.00 0.10 C ATOM 455 CG ARG A 26 -10.554 -5.860 -18.437 1.00 30.11 C ATOM 456 CD ARG A 26 -11.407 -5.185 -17.374 1.00 23.21 C ATOM 457 NE ARG A 26 -12.613 -4.587 -17.939 1.00 11.53 N ATOM 458 CZ ARG A 26 -12.606 -3.497 -18.699 1.00 33.21 C ATOM 459 NH1 ARG A 26 -11.462 -2.891 -18.984 1.00 71.02 N ATOM 460 NH2 ARG A 26 -13.746 -3.013 -19.176 1.00 44.50 N ATOM 0 H ARG A 26 -8.118 -8.502 -18.650 1.00 45.11 H new ATOM 0 HA ARG A 26 -8.515 -6.302 -17.017 1.00 71.22 H new ATOM 0 HB2 ARG A 26 -9.966 -7.861 -18.914 1.00 0.10 H new ATOM 0 HB3 ARG A 26 -10.989 -7.732 -17.497 1.00 0.10 H new ATOM 0 HG2 ARG A 26 -9.659 -5.265 -18.619 1.00 30.11 H new ATOM 0 HG3 ARG A 26 -11.106 -5.901 -19.376 1.00 30.11 H new ATOM 0 HD2 ARG A 26 -11.686 -5.916 -16.615 1.00 23.21 H new ATOM 0 HD3 ARG A 26 -10.820 -4.414 -16.874 1.00 23.21 H new ATOM 0 HE ARG A 26 -13.510 -5.030 -17.740 1.00 11.53 H new ATOM 0 HH11 ARG A 26 -10.584 -3.261 -18.620 1.00 71.02 H new ATOM 0 HH12 ARG A 26 -11.460 -2.054 -19.568 1.00 71.02 H new ATOM 0 HH21 ARG A 26 -14.628 -3.478 -18.959 1.00 44.50 H new ATOM 0 HH22 ARG A 26 -13.740 -2.176 -19.759 1.00 44.50 H new TER 474 ARG A 26