USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.635 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.192 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 177:sc= 0.29 (180deg=0.249) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.69) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 102:sc= 1.28 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0.001) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0375 X(o=-0.037,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.01 K(o=-1,f=-3.8) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.086 -1.544 -1.461 1.00 61.31 N ATOM 2 CA MET A 1 4.842 -0.690 -0.553 1.00 11.24 C ATOM 3 C MET A 1 5.209 0.629 -1.226 1.00 24.32 C ATOM 4 O MET A 1 6.384 0.987 -1.313 1.00 61.13 O ATOM 5 CB MET A 1 6.109 -1.406 -0.081 1.00 1.42 C ATOM 6 CG MET A 1 6.742 -0.774 1.148 1.00 11.24 C ATOM 7 SD MET A 1 8.438 -1.324 1.417 1.00 33.52 S ATOM 8 CE MET A 1 8.524 -1.295 3.206 1.00 12.30 C ATOM 0 H1 MET A 1 3.891 -2.455 -0.999 1.00 61.31 H new ATOM 0 H2 MET A 1 3.187 -1.081 -1.706 1.00 61.31 H new ATOM 0 H3 MET A 1 4.639 -1.706 -2.327 1.00 61.31 H new ATOM 0 HA MET A 1 4.213 -0.474 0.311 1.00 11.24 H new ATOM 0 HB2 MET A 1 5.868 -2.446 0.139 1.00 1.42 H new ATOM 0 HB3 MET A 1 6.837 -1.412 -0.892 1.00 1.42 H new ATOM 0 HG2 MET A 1 6.729 0.311 1.042 1.00 11.24 H new ATOM 0 HG3 MET A 1 6.142 -1.016 2.026 1.00 11.24 H new ATOM 0 HE1 MET A 1 9.516 -1.611 3.528 1.00 12.30 H new ATOM 0 HE2 MET A 1 8.332 -0.283 3.563 1.00 12.30 H new ATOM 0 HE3 MET A 1 7.776 -1.973 3.617 1.00 12.30 H new ATOM 18 N LYS A 2 4.198 1.348 -1.701 1.00 32.54 N ATOM 19 CA LYS A 2 4.414 2.627 -2.365 1.00 54.23 C ATOM 20 C LYS A 2 5.422 2.487 -3.501 1.00 41.21 C ATOM 21 O LYS A 2 6.535 3.007 -3.424 1.00 5.14 O ATOM 22 CB LYS A 2 4.904 3.671 -1.360 1.00 12.43 C ATOM 23 CG LYS A 2 3.876 4.023 -0.298 1.00 52.34 C ATOM 24 CD LYS A 2 4.293 3.516 1.072 1.00 73.22 C ATOM 25 CE LYS A 2 3.179 3.689 2.093 1.00 1.51 C ATOM 26 NZ LYS A 2 2.561 2.387 2.467 1.00 40.13 N ATOM 0 H LYS A 2 3.220 1.066 -1.638 1.00 32.54 H new ATOM 0 HA LYS A 2 3.463 2.955 -2.785 1.00 54.23 H new ATOM 0 HB2 LYS A 2 5.805 3.299 -0.872 1.00 12.43 H new ATOM 0 HB3 LYS A 2 5.184 4.577 -1.897 1.00 12.43 H new ATOM 0 HG2 LYS A 2 3.744 5.104 -0.262 1.00 52.34 H new ATOM 0 HG3 LYS A 2 2.911 3.593 -0.568 1.00 52.34 H new ATOM 0 HD2 LYS A 2 4.565 2.463 1.004 1.00 73.22 H new ATOM 0 HD3 LYS A 2 5.180 4.054 1.406 1.00 73.22 H new ATOM 0 HE2 LYS A 2 3.577 4.172 2.986 1.00 1.51 H new ATOM 0 HE3 LYS A 2 2.414 4.351 1.687 1.00 1.51 H new ATOM 0 HZ1 LYS A 2 1.807 2.548 3.164 1.00 40.13 H new ATOM 0 HZ2 LYS A 2 2.159 1.938 1.620 1.00 40.13 H new ATOM 0 HZ3 LYS A 2 3.285 1.764 2.878 1.00 40.13 H new ATOM 40 N PHE A 3 5.025 1.783 -4.556 1.00 33.03 N ATOM 41 CA PHE A 3 5.894 1.575 -5.708 1.00 0.31 C ATOM 42 C PHE A 3 5.854 2.780 -6.643 1.00 42.24 C ATOM 43 O PHE A 3 4.992 3.650 -6.519 1.00 33.24 O ATOM 44 CB PHE A 3 5.479 0.313 -6.466 1.00 74.11 C ATOM 45 CG PHE A 3 6.043 -0.950 -5.882 1.00 31.45 C ATOM 46 CD1 PHE A 3 5.860 -1.252 -4.542 1.00 12.44 C ATOM 47 CD2 PHE A 3 6.757 -1.836 -6.672 1.00 21.40 C ATOM 48 CE1 PHE A 3 6.377 -2.413 -4.001 1.00 25.45 C ATOM 49 CE2 PHE A 3 7.277 -3.000 -6.137 1.00 14.13 C ATOM 50 CZ PHE A 3 7.088 -3.288 -4.799 1.00 73.11 C ATOM 0 H PHE A 3 4.107 1.347 -4.637 1.00 33.03 H new ATOM 0 HA PHE A 3 6.914 1.452 -5.345 1.00 0.31 H new ATOM 0 HB2 PHE A 3 4.391 0.245 -6.475 1.00 74.11 H new ATOM 0 HB3 PHE A 3 5.801 0.400 -7.504 1.00 74.11 H new ATOM 0 HD1 PHE A 3 5.306 -0.571 -3.913 1.00 12.44 H new ATOM 0 HD2 PHE A 3 6.909 -1.615 -7.718 1.00 21.40 H new ATOM 0 HE1 PHE A 3 6.225 -2.636 -2.955 1.00 25.45 H new ATOM 0 HE2 PHE A 3 7.830 -3.683 -6.764 1.00 14.13 H new ATOM 0 HZ PHE A 3 7.495 -4.195 -4.378 1.00 73.11 H new ATOM 60 N LYS A 4 6.795 2.825 -7.581 1.00 33.10 N ATOM 61 CA LYS A 4 6.869 3.921 -8.539 1.00 51.42 C ATOM 62 C LYS A 4 6.575 3.429 -9.953 1.00 14.42 C ATOM 63 O LYS A 4 6.065 4.177 -10.787 1.00 52.25 O ATOM 64 CB LYS A 4 8.252 4.574 -8.493 1.00 3.04 C ATOM 65 CG LYS A 4 8.754 4.836 -7.083 1.00 40.01 C ATOM 66 CD LYS A 4 9.724 3.759 -6.627 1.00 42.13 C ATOM 67 CE LYS A 4 11.103 3.957 -7.237 1.00 44.03 C ATOM 68 NZ LYS A 4 12.127 4.273 -6.203 1.00 63.41 N ATOM 0 H LYS A 4 7.517 2.114 -7.698 1.00 33.10 H new ATOM 0 HA LYS A 4 6.116 4.660 -8.266 1.00 51.42 H new ATOM 0 HB2 LYS A 4 8.965 3.932 -9.010 1.00 3.04 H new ATOM 0 HB3 LYS A 4 8.218 5.517 -9.039 1.00 3.04 H new ATOM 0 HG2 LYS A 4 9.245 5.808 -7.045 1.00 40.01 H new ATOM 0 HG3 LYS A 4 7.908 4.879 -6.397 1.00 40.01 H new ATOM 0 HD2 LYS A 4 9.800 3.773 -5.540 1.00 42.13 H new ATOM 0 HD3 LYS A 4 9.339 2.779 -6.907 1.00 42.13 H new ATOM 0 HE2 LYS A 4 11.396 3.055 -7.774 1.00 44.03 H new ATOM 0 HE3 LYS A 4 11.064 4.764 -7.968 1.00 44.03 H new ATOM 0 HZ1 LYS A 4 13.053 4.401 -6.659 1.00 63.41 H new ATOM 0 HZ2 LYS A 4 11.861 5.148 -5.708 1.00 63.41 H new ATOM 0 HZ3 LYS A 4 12.183 3.491 -5.519 1.00 63.41 H new ATOM 82 N PHE A 5 6.898 2.167 -10.214 1.00 53.24 N ATOM 83 CA PHE A 5 6.667 1.575 -11.527 1.00 44.41 C ATOM 84 C PHE A 5 5.260 0.993 -11.622 1.00 1.31 C ATOM 85 O PHE A 5 4.638 1.016 -12.683 1.00 31.31 O ATOM 86 CB PHE A 5 7.703 0.484 -11.807 1.00 12.22 C ATOM 87 CG PHE A 5 9.099 1.012 -11.976 1.00 31.30 C ATOM 88 CD1 PHE A 5 9.408 1.871 -13.018 1.00 74.34 C ATOM 89 CD2 PHE A 5 10.103 0.648 -11.093 1.00 13.23 C ATOM 90 CE1 PHE A 5 10.691 2.358 -13.177 1.00 3.33 C ATOM 91 CE2 PHE A 5 11.388 1.133 -11.246 1.00 31.13 C ATOM 92 CZ PHE A 5 11.683 1.988 -12.290 1.00 31.14 C ATOM 0 H PHE A 5 7.320 1.534 -9.534 1.00 53.24 H new ATOM 0 HA PHE A 5 6.766 2.362 -12.275 1.00 44.41 H new ATOM 0 HB2 PHE A 5 7.692 -0.235 -10.988 1.00 12.22 H new ATOM 0 HB3 PHE A 5 7.416 -0.056 -12.709 1.00 12.22 H new ATOM 0 HD1 PHE A 5 8.636 2.164 -13.715 1.00 74.34 H new ATOM 0 HD2 PHE A 5 9.879 -0.022 -10.276 1.00 13.23 H new ATOM 0 HE1 PHE A 5 10.918 3.027 -13.994 1.00 3.33 H new ATOM 0 HE2 PHE A 5 12.161 0.844 -10.550 1.00 31.13 H new ATOM 0 HZ PHE A 5 12.687 2.366 -12.412 1.00 31.14 H new ATOM 102 N ASN A 6 4.765 0.472 -10.504 1.00 24.21 N ATOM 103 CA ASN A 6 3.432 -0.118 -10.460 1.00 42.32 C ATOM 104 C ASN A 6 2.391 0.850 -11.015 1.00 61.42 C ATOM 105 O ASN A 6 2.613 2.058 -11.099 1.00 75.22 O ATOM 106 CB ASN A 6 3.070 -0.506 -9.025 1.00 43.11 C ATOM 107 CG ASN A 6 3.286 -1.982 -8.753 1.00 65.14 C ATOM 108 OD1 ASN A 6 4.126 -2.624 -9.385 1.00 31.43 O ATOM 109 ND2 ASN A 6 2.527 -2.527 -7.810 1.00 24.20 N ATOM 0 H ASN A 6 5.267 0.446 -9.616 1.00 24.21 H new ATOM 0 HA ASN A 6 3.437 -1.014 -11.081 1.00 42.32 H new ATOM 0 HB2 ASN A 6 3.671 0.080 -8.330 1.00 43.11 H new ATOM 0 HB3 ASN A 6 2.027 -0.253 -8.835 1.00 43.11 H new ATOM 0 HD21 ASN A 6 2.627 -3.516 -7.583 1.00 24.20 H new ATOM 0 HD22 ASN A 6 1.844 -1.956 -7.312 1.00 24.20 H new ATOM 116 N PRO A 7 1.227 0.308 -11.403 1.00 61.40 N ATOM 117 CA PRO A 7 0.128 1.105 -11.956 1.00 31.35 C ATOM 118 C PRO A 7 -0.525 1.998 -10.906 1.00 72.31 C ATOM 119 O PRO A 7 -0.990 3.096 -11.212 1.00 50.23 O ATOM 120 CB PRO A 7 -0.863 0.048 -12.450 1.00 30.22 C ATOM 121 CG PRO A 7 -0.582 -1.154 -11.616 1.00 20.31 C ATOM 122 CD PRO A 7 0.894 -1.125 -11.331 1.00 63.05 C ATOM 0 HA PRO A 7 0.470 1.786 -12.736 1.00 31.35 H new ATOM 0 HB2 PRO A 7 -1.893 0.383 -12.327 1.00 30.22 H new ATOM 0 HB3 PRO A 7 -0.721 -0.163 -13.510 1.00 30.22 H new ATOM 0 HG2 PRO A 7 -1.158 -1.131 -10.691 1.00 20.31 H new ATOM 0 HG3 PRO A 7 -0.860 -2.067 -12.142 1.00 20.31 H new ATOM 0 HD2 PRO A 7 1.122 -1.542 -10.350 1.00 63.05 H new ATOM 0 HD3 PRO A 7 1.456 -1.705 -12.063 1.00 63.05 H new ATOM 130 N THR A 8 -0.557 1.520 -9.666 1.00 30.21 N ATOM 131 CA THR A 8 -1.154 2.275 -8.571 1.00 63.51 C ATOM 132 C THR A 8 -0.470 3.626 -8.398 1.00 60.02 C ATOM 133 O THR A 8 -1.027 4.541 -7.794 1.00 3.52 O ATOM 134 CB THR A 8 -1.073 1.498 -7.244 1.00 30.54 C ATOM 135 OG1 THR A 8 -1.981 2.061 -6.290 1.00 44.11 O ATOM 136 CG2 THR A 8 0.341 1.527 -6.684 1.00 43.52 C ATOM 0 H THR A 8 -0.176 0.613 -9.395 1.00 30.21 H new ATOM 0 HA THR A 8 -2.201 2.431 -8.829 1.00 63.51 H new ATOM 0 HB THR A 8 -1.348 0.461 -7.439 1.00 30.54 H new ATOM 0 HG1 THR A 8 -1.924 1.560 -5.450 1.00 44.11 H new ATOM 0 HG21 THR A 8 0.373 0.972 -5.747 1.00 43.52 H new ATOM 0 HG22 THR A 8 1.025 1.071 -7.399 1.00 43.52 H new ATOM 0 HG23 THR A 8 0.640 2.560 -6.504 1.00 43.52 H new ATOM 144 N GLY A 9 0.741 3.744 -8.934 1.00 3.31 N ATOM 145 CA GLY A 9 1.481 4.988 -8.828 1.00 51.41 C ATOM 146 C GLY A 9 0.670 6.185 -9.284 1.00 44.33 C ATOM 147 O GLY A 9 0.710 7.247 -8.661 1.00 30.55 O ATOM 0 H GLY A 9 1.223 3.001 -9.440 1.00 3.31 H new ATOM 0 HA2 GLY A 9 1.791 5.136 -7.794 1.00 51.41 H new ATOM 0 HA3 GLY A 9 2.389 4.919 -9.426 1.00 51.41 H new ATOM 151 N THR A 10 -0.067 6.017 -10.378 1.00 20.13 N ATOM 152 CA THR A 10 -0.888 7.093 -10.919 1.00 30.51 C ATOM 153 C THR A 10 -2.149 7.294 -10.086 1.00 3.41 C ATOM 154 O THR A 10 -2.459 8.412 -9.673 1.00 43.44 O ATOM 155 CB THR A 10 -1.291 6.812 -12.379 1.00 23.31 C ATOM 156 OG1 THR A 10 -0.121 6.592 -13.176 1.00 35.41 O ATOM 157 CG2 THR A 10 -2.091 7.972 -12.952 1.00 65.44 C ATOM 0 H THR A 10 -0.112 5.146 -10.907 1.00 20.13 H new ATOM 0 HA THR A 10 -0.284 8.000 -10.884 1.00 30.51 H new ATOM 0 HB THR A 10 -1.915 5.918 -12.396 1.00 23.31 H new ATOM 0 HG1 THR A 10 -0.385 6.412 -14.102 1.00 35.41 H new ATOM 0 HG21 THR A 10 -2.364 7.751 -13.984 1.00 65.44 H new ATOM 0 HG22 THR A 10 -2.995 8.118 -12.360 1.00 65.44 H new ATOM 0 HG23 THR A 10 -1.488 8.879 -12.923 1.00 65.44 H new ATOM 165 N ILE A 11 -2.871 6.206 -9.842 1.00 12.44 N ATOM 166 CA ILE A 11 -4.097 6.265 -9.056 1.00 34.12 C ATOM 167 C ILE A 11 -3.850 6.915 -7.699 1.00 31.44 C ATOM 168 O ILE A 11 -4.512 7.886 -7.333 1.00 50.34 O ATOM 169 CB ILE A 11 -4.695 4.862 -8.840 1.00 0.05 C ATOM 170 CG1 ILE A 11 -5.036 4.216 -10.184 1.00 53.41 C ATOM 171 CG2 ILE A 11 -5.931 4.943 -7.956 1.00 2.21 C ATOM 172 CD1 ILE A 11 -4.036 3.171 -10.624 1.00 24.34 C ATOM 0 H ILE A 11 -2.629 5.274 -10.177 1.00 12.44 H new ATOM 0 HA ILE A 11 -4.806 6.870 -9.622 1.00 34.12 H new ATOM 0 HB ILE A 11 -3.953 4.241 -8.338 1.00 0.05 H new ATOM 0 HG12 ILE A 11 -6.023 3.757 -10.117 1.00 53.41 H new ATOM 0 HG13 ILE A 11 -5.096 4.993 -10.946 1.00 53.41 H new ATOM 0 HG21 ILE A 11 -6.342 3.944 -7.813 1.00 2.21 H new ATOM 0 HG22 ILE A 11 -5.659 5.366 -6.989 1.00 2.21 H new ATOM 0 HG23 ILE A 11 -6.678 5.578 -8.432 1.00 2.21 H new ATOM 0 HD11 ILE A 11 -4.342 2.756 -11.584 1.00 24.34 H new ATOM 0 HD12 ILE A 11 -3.052 3.628 -10.723 1.00 24.34 H new ATOM 0 HD13 ILE A 11 -3.992 2.374 -9.882 1.00 24.34 H new ATOM 184 N VAL A 12 -2.891 6.372 -6.955 1.00 1.40 N ATOM 185 CA VAL A 12 -2.553 6.901 -5.639 1.00 32.33 C ATOM 186 C VAL A 12 -2.245 8.392 -5.708 1.00 5.02 C ATOM 187 O VAL A 12 -2.487 9.133 -4.755 1.00 30.34 O ATOM 188 CB VAL A 12 -1.344 6.165 -5.032 1.00 23.10 C ATOM 189 CG1 VAL A 12 -0.933 6.807 -3.716 1.00 0.22 C ATOM 190 CG2 VAL A 12 -1.660 4.690 -4.839 1.00 33.52 C ATOM 0 H VAL A 12 -2.335 5.566 -7.241 1.00 1.40 H new ATOM 0 HA VAL A 12 -3.423 6.743 -5.001 1.00 32.33 H new ATOM 0 HB VAL A 12 -0.507 6.246 -5.725 1.00 23.10 H new ATOM 0 HG11 VAL A 12 -0.077 6.273 -3.302 1.00 0.22 H new ATOM 0 HG12 VAL A 12 -0.662 7.849 -3.888 1.00 0.22 H new ATOM 0 HG13 VAL A 12 -1.765 6.760 -3.013 1.00 0.22 H new ATOM 0 HG21 VAL A 12 -0.795 4.186 -4.409 1.00 33.52 H new ATOM 0 HG22 VAL A 12 -2.512 4.585 -4.167 1.00 33.52 H new ATOM 0 HG23 VAL A 12 -1.901 4.240 -5.802 1.00 33.52 H new ATOM 200 N LYS A 13 -1.708 8.828 -6.843 1.00 31.43 N ATOM 201 CA LYS A 13 -1.367 10.232 -7.039 1.00 61.50 C ATOM 202 C LYS A 13 -2.616 11.061 -7.320 1.00 30.23 C ATOM 203 O LYS A 13 -2.706 12.222 -6.920 1.00 31.35 O ATOM 204 CB LYS A 13 -0.373 10.380 -8.194 1.00 35.44 C ATOM 205 CG LYS A 13 -0.943 11.113 -9.396 1.00 20.32 C ATOM 206 CD LYS A 13 0.079 11.227 -10.515 1.00 32.13 C ATOM 207 CE LYS A 13 0.554 12.661 -10.691 1.00 25.13 C ATOM 208 NZ LYS A 13 1.162 12.883 -12.032 1.00 71.01 N ATOM 0 H LYS A 13 -1.500 8.228 -7.641 1.00 31.43 H new ATOM 0 HA LYS A 13 -0.907 10.600 -6.122 1.00 61.50 H new ATOM 0 HB2 LYS A 13 0.508 10.914 -7.838 1.00 35.44 H new ATOM 0 HB3 LYS A 13 -0.042 9.390 -8.506 1.00 35.44 H new ATOM 0 HG2 LYS A 13 -1.825 10.586 -9.760 1.00 20.32 H new ATOM 0 HG3 LYS A 13 -1.268 12.109 -9.096 1.00 20.32 H new ATOM 0 HD2 LYS A 13 0.932 10.584 -10.297 1.00 32.13 H new ATOM 0 HD3 LYS A 13 -0.359 10.871 -11.447 1.00 32.13 H new ATOM 0 HE2 LYS A 13 -0.287 13.341 -10.556 1.00 25.13 H new ATOM 0 HE3 LYS A 13 1.284 12.899 -9.917 1.00 25.13 H new ATOM 0 HZ1 LYS A 13 1.473 13.872 -12.113 1.00 71.01 H new ATOM 0 HZ2 LYS A 13 1.980 12.252 -12.151 1.00 71.01 H new ATOM 0 HZ3 LYS A 13 0.458 12.680 -12.770 1.00 71.01 H new ATOM 222 N LYS A 14 -3.579 10.458 -8.009 1.00 23.53 N ATOM 223 CA LYS A 14 -4.824 11.139 -8.341 1.00 34.51 C ATOM 224 C LYS A 14 -5.753 11.194 -7.132 1.00 52.11 C ATOM 225 O LYS A 14 -6.287 12.251 -6.795 1.00 14.51 O ATOM 226 CB LYS A 14 -5.524 10.429 -9.502 1.00 64.35 C ATOM 227 CG LYS A 14 -4.749 10.489 -10.807 1.00 44.23 C ATOM 228 CD LYS A 14 -4.423 11.921 -11.197 1.00 11.43 C ATOM 229 CE LYS A 14 -3.741 11.989 -12.554 1.00 63.44 C ATOM 230 NZ LYS A 14 -4.714 12.246 -13.652 1.00 5.30 N ATOM 0 H LYS A 14 -3.521 9.498 -8.348 1.00 23.53 H new ATOM 0 HA LYS A 14 -4.582 12.159 -8.639 1.00 34.51 H new ATOM 0 HB2 LYS A 14 -5.687 9.385 -9.233 1.00 64.35 H new ATOM 0 HB3 LYS A 14 -6.506 10.877 -9.652 1.00 64.35 H new ATOM 0 HG2 LYS A 14 -3.825 9.918 -10.709 1.00 44.23 H new ATOM 0 HG3 LYS A 14 -5.332 10.019 -11.599 1.00 44.23 H new ATOM 0 HD2 LYS A 14 -5.340 12.510 -11.220 1.00 11.43 H new ATOM 0 HD3 LYS A 14 -3.776 12.367 -10.441 1.00 11.43 H new ATOM 0 HE2 LYS A 14 -2.989 12.778 -12.543 1.00 63.44 H new ATOM 0 HE3 LYS A 14 -3.217 11.052 -12.745 1.00 63.44 H new ATOM 0 HZ1 LYS A 14 -4.210 12.285 -14.561 1.00 5.30 H new ATOM 0 HZ2 LYS A 14 -5.417 11.480 -13.679 1.00 5.30 H new ATOM 0 HZ3 LYS A 14 -5.196 13.152 -13.484 1.00 5.30 H new ATOM 244 N LEU A 15 -5.940 10.050 -6.483 1.00 14.42 N ATOM 245 CA LEU A 15 -6.804 9.969 -5.310 1.00 3.24 C ATOM 246 C LEU A 15 -6.350 10.947 -4.231 1.00 10.42 C ATOM 247 O LEU A 15 -7.165 11.477 -3.474 1.00 61.41 O ATOM 248 CB LEU A 15 -6.808 8.544 -4.753 1.00 12.40 C ATOM 249 CG LEU A 15 -7.787 7.570 -5.409 1.00 51.35 C ATOM 250 CD1 LEU A 15 -9.193 7.781 -4.869 1.00 61.10 C ATOM 251 CD2 LEU A 15 -7.766 7.731 -6.923 1.00 3.45 C ATOM 0 H LEU A 15 -5.505 9.166 -6.749 1.00 14.42 H new ATOM 0 HA LEU A 15 -7.816 10.237 -5.615 1.00 3.24 H new ATOM 0 HB2 LEU A 15 -5.802 8.135 -4.848 1.00 12.40 H new ATOM 0 HB3 LEU A 15 -7.034 8.592 -3.688 1.00 12.40 H new ATOM 0 HG LEU A 15 -7.475 6.554 -5.167 1.00 51.35 H new ATOM 0 HD11 LEU A 15 -9.876 7.079 -5.348 1.00 61.10 H new ATOM 0 HD12 LEU A 15 -9.198 7.615 -3.792 1.00 61.10 H new ATOM 0 HD13 LEU A 15 -9.515 8.801 -5.080 1.00 61.10 H new ATOM 0 HD21 LEU A 15 -8.469 7.030 -7.373 1.00 3.45 H new ATOM 0 HD22 LEU A 15 -8.052 8.750 -7.185 1.00 3.45 H new ATOM 0 HD23 LEU A 15 -6.762 7.529 -7.297 1.00 3.45 H new ATOM 263 N THR A 16 -5.044 11.186 -4.167 1.00 24.34 N ATOM 264 CA THR A 16 -4.481 12.101 -3.182 1.00 31.02 C ATOM 265 C THR A 16 -4.764 13.552 -3.555 1.00 63.31 C ATOM 266 O THR A 16 -4.872 14.415 -2.685 1.00 41.42 O ATOM 267 CB THR A 16 -2.960 11.907 -3.039 1.00 22.53 C ATOM 268 OG1 THR A 16 -2.675 10.571 -2.607 1.00 11.31 O ATOM 269 CG2 THR A 16 -2.378 12.901 -2.045 1.00 53.02 C ATOM 0 H THR A 16 -4.356 10.758 -4.786 1.00 24.34 H new ATOM 0 HA THR A 16 -4.960 11.873 -2.230 1.00 31.02 H new ATOM 0 HB THR A 16 -2.501 12.080 -4.012 1.00 22.53 H new ATOM 0 HG1 THR A 16 -2.377 10.036 -3.372 1.00 11.31 H new ATOM 0 HG21 THR A 16 -1.303 12.744 -1.961 1.00 53.02 H new ATOM 0 HG22 THR A 16 -2.571 13.917 -2.391 1.00 53.02 H new ATOM 0 HG23 THR A 16 -2.843 12.755 -1.070 1.00 53.02 H new ATOM 277 N GLN A 17 -4.883 13.812 -4.853 1.00 64.51 N ATOM 278 CA GLN A 17 -5.153 15.159 -5.340 1.00 62.03 C ATOM 279 C GLN A 17 -6.408 15.731 -4.691 1.00 13.25 C ATOM 280 O GLN A 17 -6.561 16.948 -4.576 1.00 62.40 O ATOM 281 CB GLN A 17 -5.310 15.152 -6.862 1.00 24.01 C ATOM 282 CG GLN A 17 -4.708 16.371 -7.541 1.00 44.42 C ATOM 283 CD GLN A 17 -5.740 17.191 -8.291 1.00 25.21 C ATOM 284 OE1 GLN A 17 -6.490 17.963 -7.693 1.00 63.12 O ATOM 285 NE2 GLN A 17 -5.783 17.027 -9.608 1.00 22.10 N ATOM 0 H GLN A 17 -4.797 13.108 -5.586 1.00 64.51 H new ATOM 0 HA GLN A 17 -4.307 15.791 -5.072 1.00 62.03 H new ATOM 0 HB2 GLN A 17 -4.840 14.254 -7.263 1.00 24.01 H new ATOM 0 HB3 GLN A 17 -6.370 15.095 -7.109 1.00 24.01 H new ATOM 0 HG2 GLN A 17 -4.226 16.999 -6.791 1.00 44.42 H new ATOM 0 HG3 GLN A 17 -3.931 16.049 -8.235 1.00 44.42 H new ATOM 0 HE21 GLN A 17 -5.142 16.376 -10.062 1.00 22.10 H new ATOM 0 HE22 GLN A 17 -6.457 17.552 -10.166 1.00 22.10 H new ATOM 294 N TYR A 18 -7.305 14.847 -4.267 1.00 44.01 N ATOM 295 CA TYR A 18 -8.549 15.264 -3.631 1.00 45.32 C ATOM 296 C TYR A 18 -8.416 15.248 -2.111 1.00 62.44 C ATOM 297 O TYR A 18 -9.089 16.003 -1.411 1.00 30.31 O ATOM 298 CB TYR A 18 -9.698 14.353 -4.064 1.00 21.51 C ATOM 299 CG TYR A 18 -9.957 14.371 -5.553 1.00 73.44 C ATOM 300 CD1 TYR A 18 -11.050 15.048 -6.080 1.00 35.03 C ATOM 301 CD2 TYR A 18 -9.110 13.710 -6.434 1.00 72.23 C ATOM 302 CE1 TYR A 18 -11.292 15.067 -7.440 1.00 20.22 C ATOM 303 CE2 TYR A 18 -9.343 13.724 -7.796 1.00 11.42 C ATOM 304 CZ TYR A 18 -10.435 14.404 -8.294 1.00 12.03 C ATOM 305 OH TYR A 18 -10.671 14.420 -9.649 1.00 75.23 O ATOM 0 H TYR A 18 -7.193 13.837 -4.352 1.00 44.01 H new ATOM 0 HA TYR A 18 -8.765 16.284 -3.947 1.00 45.32 H new ATOM 0 HB2 TYR A 18 -9.477 13.331 -3.755 1.00 21.51 H new ATOM 0 HB3 TYR A 18 -10.606 14.655 -3.542 1.00 21.51 H new ATOM 0 HD1 TYR A 18 -11.722 15.569 -5.414 1.00 35.03 H new ATOM 0 HD2 TYR A 18 -8.255 13.176 -6.048 1.00 72.23 H new ATOM 0 HE1 TYR A 18 -12.147 15.598 -7.832 1.00 20.22 H new ATOM 0 HE2 TYR A 18 -8.674 13.206 -8.467 1.00 11.42 H new ATOM 0 HH TYR A 18 -9.974 13.907 -10.109 1.00 75.23 H new ATOM 315 N GLU A 19 -7.542 14.381 -1.610 1.00 23.32 N ATOM 316 CA GLU A 19 -7.320 14.265 -0.173 1.00 72.02 C ATOM 317 C GLU A 19 -6.537 15.463 0.355 1.00 43.32 C ATOM 318 O GLU A 19 -6.792 15.948 1.457 1.00 12.24 O ATOM 319 CB GLU A 19 -6.570 12.970 0.147 1.00 13.21 C ATOM 320 CG GLU A 19 -7.319 11.715 -0.267 1.00 35.35 C ATOM 321 CD GLU A 19 -8.488 11.405 0.648 1.00 33.35 C ATOM 322 OE1 GLU A 19 -9.449 10.756 0.184 1.00 60.05 O ATOM 323 OE2 GLU A 19 -8.443 11.811 1.828 1.00 23.44 O ATOM 0 H GLU A 19 -6.977 13.749 -2.177 1.00 23.32 H new ATOM 0 HA GLU A 19 -8.293 14.244 0.318 1.00 72.02 H new ATOM 0 HB2 GLU A 19 -5.602 12.987 -0.354 1.00 13.21 H new ATOM 0 HB3 GLU A 19 -6.374 12.929 1.218 1.00 13.21 H new ATOM 0 HG2 GLU A 19 -7.683 11.833 -1.288 1.00 35.35 H new ATOM 0 HG3 GLU A 19 -6.631 10.870 -0.270 1.00 35.35 H new ATOM 330 N ILE A 20 -5.582 15.935 -0.440 1.00 21.11 N ATOM 331 CA ILE A 20 -4.762 17.076 -0.053 1.00 45.14 C ATOM 332 C ILE A 20 -5.628 18.269 0.338 1.00 62.52 C ATOM 333 O ILE A 20 -5.256 19.062 1.202 1.00 32.43 O ATOM 334 CB ILE A 20 -3.811 17.497 -1.190 1.00 54.10 C ATOM 335 CG1 ILE A 20 -2.906 16.329 -1.587 1.00 34.14 C ATOM 336 CG2 ILE A 20 -2.980 18.699 -0.767 1.00 63.23 C ATOM 337 CD1 ILE A 20 -2.659 16.235 -3.076 1.00 33.40 C ATOM 0 H ILE A 20 -5.358 15.545 -1.355 1.00 21.11 H new ATOM 0 HA ILE A 20 -4.171 16.762 0.807 1.00 45.14 H new ATOM 0 HB ILE A 20 -4.408 17.780 -2.057 1.00 54.10 H new ATOM 0 HG12 ILE A 20 -1.950 16.430 -1.074 1.00 34.14 H new ATOM 0 HG13 ILE A 20 -3.356 15.398 -1.242 1.00 34.14 H new ATOM 0 HG21 ILE A 20 -2.313 18.985 -1.580 1.00 63.23 H new ATOM 0 HG22 ILE A 20 -3.641 19.533 -0.530 1.00 63.23 H new ATOM 0 HG23 ILE A 20 -2.390 18.442 0.113 1.00 63.23 H new ATOM 0 HD11 ILE A 20 -2.010 15.385 -3.284 1.00 33.40 H new ATOM 0 HD12 ILE A 20 -3.608 16.102 -3.595 1.00 33.40 H new ATOM 0 HD13 ILE A 20 -2.181 17.150 -3.424 1.00 33.40 H new ATOM 349 N ALA A 21 -6.786 18.388 -0.304 1.00 24.42 N ATOM 350 CA ALA A 21 -7.707 19.481 -0.020 1.00 71.23 C ATOM 351 C ALA A 21 -7.985 19.591 1.475 1.00 31.30 C ATOM 352 O ALA A 21 -7.973 20.685 2.039 1.00 22.32 O ATOM 353 CB ALA A 21 -9.007 19.288 -0.788 1.00 4.11 C ATOM 0 H ALA A 21 -7.108 17.741 -1.024 1.00 24.42 H new ATOM 0 HA ALA A 21 -7.240 20.411 -0.345 1.00 71.23 H new ATOM 0 HB1 ALA A 21 -9.686 20.111 -0.567 1.00 4.11 H new ATOM 0 HB2 ALA A 21 -8.798 19.267 -1.858 1.00 4.11 H new ATOM 0 HB3 ALA A 21 -9.469 18.347 -0.490 1.00 4.11 H new ATOM 359 N TRP A 22 -8.236 18.452 2.110 1.00 30.14 N ATOM 360 CA TRP A 22 -8.518 18.421 3.541 1.00 10.21 C ATOM 361 C TRP A 22 -7.438 19.159 4.325 1.00 71.03 C ATOM 362 O TRP A 22 -7.737 19.933 5.234 1.00 0.13 O ATOM 363 CB TRP A 22 -8.623 16.976 4.030 1.00 21.32 C ATOM 364 CG TRP A 22 -8.749 16.860 5.519 1.00 4.12 C ATOM 365 CD1 TRP A 22 -7.733 16.883 6.432 1.00 43.23 C ATOM 366 CD2 TRP A 22 -9.959 16.701 6.267 1.00 0.53 C ATOM 367 NE1 TRP A 22 -8.239 16.748 7.702 1.00 3.41 N ATOM 368 CE2 TRP A 22 -9.602 16.636 7.628 1.00 1.14 C ATOM 369 CE3 TRP A 22 -11.310 16.610 5.920 1.00 5.42 C ATOM 370 CZ2 TRP A 22 -10.547 16.483 8.639 1.00 32.30 C ATOM 371 CZ3 TRP A 22 -12.246 16.458 6.924 1.00 34.14 C ATOM 372 CH2 TRP A 22 -11.862 16.396 8.271 1.00 53.04 C ATOM 0 H TRP A 22 -8.250 17.538 1.657 1.00 30.14 H new ATOM 0 HA TRP A 22 -9.470 18.924 3.709 1.00 10.21 H new ATOM 0 HB2 TRP A 22 -9.486 16.503 3.562 1.00 21.32 H new ATOM 0 HB3 TRP A 22 -7.741 16.424 3.703 1.00 21.32 H new ATOM 0 HD1 TRP A 22 -6.686 16.991 6.191 1.00 43.23 H new ATOM 0 HE1 TRP A 22 -7.689 16.734 8.561 1.00 3.41 H new ATOM 0 HE3 TRP A 22 -11.616 16.658 4.885 1.00 5.42 H new ATOM 0 HZ2 TRP A 22 -10.253 16.435 9.677 1.00 32.30 H new ATOM 0 HZ3 TRP A 22 -13.292 16.386 6.667 1.00 34.14 H new ATOM 0 HH2 TRP A 22 -12.618 16.277 9.033 1.00 53.04 H new ATOM 383 N PHE A 23 -6.182 18.915 3.967 1.00 61.25 N ATOM 384 CA PHE A 23 -5.057 19.556 4.637 1.00 12.14 C ATOM 385 C PHE A 23 -4.907 21.005 4.183 1.00 52.10 C ATOM 386 O PHE A 23 -4.438 21.859 4.936 1.00 72.11 O ATOM 387 CB PHE A 23 -3.764 18.786 4.360 1.00 12.42 C ATOM 388 CG PHE A 23 -2.521 19.590 4.616 1.00 15.13 C ATOM 389 CD1 PHE A 23 -2.034 19.746 5.904 1.00 73.11 C ATOM 390 CD2 PHE A 23 -1.841 20.190 3.569 1.00 3.22 C ATOM 391 CE1 PHE A 23 -0.891 20.485 6.143 1.00 23.41 C ATOM 392 CE2 PHE A 23 -0.696 20.930 3.802 1.00 35.52 C ATOM 393 CZ PHE A 23 -0.222 21.078 5.091 1.00 64.03 C ATOM 0 H PHE A 23 -5.918 18.277 3.216 1.00 61.25 H new ATOM 0 HA PHE A 23 -5.253 19.548 5.709 1.00 12.14 H new ATOM 0 HB2 PHE A 23 -3.743 17.891 4.982 1.00 12.42 H new ATOM 0 HB3 PHE A 23 -3.764 18.453 3.322 1.00 12.42 H new ATOM 0 HD1 PHE A 23 -2.554 19.285 6.731 1.00 73.11 H new ATOM 0 HD2 PHE A 23 -2.209 20.079 2.560 1.00 3.22 H new ATOM 0 HE1 PHE A 23 -0.522 20.598 7.151 1.00 23.41 H new ATOM 0 HE2 PHE A 23 -0.173 21.391 2.977 1.00 35.52 H new ATOM 0 HZ PHE A 23 0.671 21.657 5.276 1.00 64.03 H new ATOM 403 N LYS A 24 -5.308 21.275 2.945 1.00 14.14 N ATOM 404 CA LYS A 24 -5.220 22.620 2.388 1.00 33.33 C ATOM 405 C LYS A 24 -6.073 23.598 3.190 1.00 31.31 C ATOM 406 O LYS A 24 -5.762 24.785 3.271 1.00 41.11 O ATOM 407 CB LYS A 24 -5.667 22.618 0.925 1.00 73.23 C ATOM 408 CG LYS A 24 -5.589 23.983 0.263 1.00 32.21 C ATOM 409 CD LYS A 24 -4.241 24.204 -0.402 1.00 71.32 C ATOM 410 CE LYS A 24 -4.023 25.669 -0.746 1.00 5.12 C ATOM 411 NZ LYS A 24 -4.881 26.106 -1.882 1.00 3.54 N ATOM 0 H LYS A 24 -5.697 20.580 2.308 1.00 14.14 H new ATOM 0 HA LYS A 24 -4.180 22.942 2.444 1.00 33.33 H new ATOM 0 HB2 LYS A 24 -5.048 21.916 0.366 1.00 73.23 H new ATOM 0 HB3 LYS A 24 -6.693 22.254 0.868 1.00 73.23 H new ATOM 0 HG2 LYS A 24 -6.381 24.074 -0.480 1.00 32.21 H new ATOM 0 HG3 LYS A 24 -5.760 24.760 1.008 1.00 32.21 H new ATOM 0 HD2 LYS A 24 -3.446 23.863 0.262 1.00 71.32 H new ATOM 0 HD3 LYS A 24 -4.179 23.603 -1.309 1.00 71.32 H new ATOM 0 HE2 LYS A 24 -4.238 26.283 0.128 1.00 5.12 H new ATOM 0 HE3 LYS A 24 -2.975 25.830 -0.999 1.00 5.12 H new ATOM 0 HZ1 LYS A 24 -4.844 27.142 -1.966 1.00 3.54 H new ATOM 0 HZ2 LYS A 24 -4.536 25.675 -2.763 1.00 3.54 H new ATOM 0 HZ3 LYS A 24 -5.862 25.807 -1.711 1.00 3.54 H new ATOM 425 N ASN A 25 -7.149 23.090 3.782 1.00 32.12 N ATOM 426 CA ASN A 25 -8.046 23.919 4.579 1.00 53.33 C ATOM 427 C ASN A 25 -7.470 24.163 5.970 1.00 3.30 C ATOM 428 O ASN A 25 -7.965 25.004 6.721 1.00 32.42 O ATOM 429 CB ASN A 25 -9.421 23.256 4.693 1.00 5.30 C ATOM 430 CG ASN A 25 -10.141 23.186 3.361 1.00 53.34 C ATOM 431 OD1 ASN A 25 -10.450 24.213 2.755 1.00 61.55 O ATOM 432 ND2 ASN A 25 -10.413 21.971 2.898 1.00 13.54 N ATOM 0 H ASN A 25 -7.421 22.109 3.725 1.00 32.12 H new ATOM 0 HA ASN A 25 -8.154 24.880 4.076 1.00 53.33 H new ATOM 0 HB2 ASN A 25 -9.304 22.249 5.093 1.00 5.30 H new ATOM 0 HB3 ASN A 25 -10.032 23.812 5.404 1.00 5.30 H new ATOM 0 HD21 ASN A 25 -10.897 21.861 2.007 1.00 13.54 H new ATOM 0 HD22 ASN A 25 -10.138 21.148 3.434 1.00 13.54 H new ATOM 439 N LYS A 26 -6.419 23.423 6.307 1.00 0.21 N ATOM 440 CA LYS A 26 -5.772 23.559 7.607 1.00 51.12 C ATOM 441 C LYS A 26 -4.604 24.537 7.534 1.00 41.15 C ATOM 442 O LYS A 26 -4.292 25.221 8.509 1.00 64.11 O ATOM 443 CB LYS A 26 -5.280 22.196 8.100 1.00 51.34 C ATOM 444 CG LYS A 26 -6.296 21.081 7.919 1.00 45.33 C ATOM 445 CD LYS A 26 -7.523 21.298 8.788 1.00 5.04 C ATOM 446 CE LYS A 26 -8.622 20.300 8.459 1.00 14.31 C ATOM 447 NZ LYS A 26 -9.959 20.952 8.387 1.00 52.44 N ATOM 0 H LYS A 26 -5.997 22.722 5.698 1.00 0.21 H new ATOM 0 HA LYS A 26 -6.506 23.950 8.311 1.00 51.12 H new ATOM 0 HB2 LYS A 26 -4.366 21.934 7.566 1.00 51.34 H new ATOM 0 HB3 LYS A 26 -5.021 22.273 9.156 1.00 51.34 H new ATOM 0 HG2 LYS A 26 -6.595 21.027 6.872 1.00 45.33 H new ATOM 0 HG3 LYS A 26 -5.836 20.125 8.169 1.00 45.33 H new ATOM 0 HD2 LYS A 26 -7.247 21.204 9.838 1.00 5.04 H new ATOM 0 HD3 LYS A 26 -7.896 22.312 8.646 1.00 5.04 H new ATOM 0 HE2 LYS A 26 -8.401 19.817 7.507 1.00 14.31 H new ATOM 0 HE3 LYS A 26 -8.640 19.517 9.217 1.00 14.31 H new ATOM 0 HZ1 LYS A 26 -10.681 20.239 8.161 1.00 52.44 H new ATOM 0 HZ2 LYS A 26 -10.181 21.391 9.303 1.00 52.44 H new ATOM 0 HZ3 LYS A 26 -9.950 21.682 7.647 1.00 52.44 H new ATOM 461 N HIS A 27 -3.962 24.600 6.371 1.00 73.40 N ATOM 462 CA HIS A 27 -2.829 25.496 6.170 1.00 14.23 C ATOM 463 C HIS A 27 -2.882 26.137 4.787 1.00 54.22 C ATOM 464 O HIS A 27 -2.703 27.346 4.645 1.00 71.05 O ATOM 465 CB HIS A 27 -1.514 24.736 6.343 1.00 1.41 C ATOM 466 CG HIS A 27 -1.405 24.017 7.652 1.00 12.02 C ATOM 467 ND1 HIS A 27 -1.976 22.783 7.882 1.00 2.05 N ATOM 468 CD2 HIS A 27 -0.785 24.364 8.804 1.00 13.24 C ATOM 469 CE1 HIS A 27 -1.713 22.403 9.120 1.00 12.12 C ATOM 470 NE2 HIS A 27 -0.992 23.345 9.701 1.00 63.31 N ATOM 0 H HIS A 27 -4.207 24.041 5.554 1.00 73.40 H new ATOM 0 HA HIS A 27 -2.885 26.286 6.919 1.00 14.23 H new ATOM 0 HB2 HIS A 27 -1.411 24.015 5.532 1.00 1.41 H new ATOM 0 HB3 HIS A 27 -0.684 25.437 6.253 1.00 1.41 H new ATOM 0 HD2 HIS A 27 -0.231 25.273 8.984 1.00 13.24 H new ATOM 0 HE1 HIS A 27 -2.033 21.479 9.579 1.00 12.12 H new ATOM 0 HE2 HIS A 27 -0.645 23.320 10.660 1.00 63.31 H new ATOM 478 N GLY A 28 -3.129 25.318 3.769 1.00 72.10 N ATOM 479 CA GLY A 28 -3.200 25.823 2.410 1.00 12.14 C ATOM 480 C GLY A 28 -1.913 25.602 1.642 1.00 63.05 C ATOM 481 O GLY A 28 -1.591 26.358 0.725 1.00 53.33 O ATOM 0 H GLY A 28 -3.281 24.314 3.861 1.00 72.10 H new ATOM 0 HA2 GLY A 28 -4.021 25.333 1.886 1.00 12.14 H new ATOM 0 HA3 GLY A 28 -3.427 26.889 2.433 1.00 12.14 H new ATOM 485 N TYR A 29 -1.173 24.564 2.016 1.00 50.12 N ATOM 486 CA TYR A 29 0.089 24.248 1.358 1.00 40.04 C ATOM 487 C TYR A 29 0.100 22.804 0.866 1.00 63.12 C ATOM 488 O TYR A 29 -0.914 22.108 0.926 1.00 64.25 O ATOM 489 CB TYR A 29 1.260 24.482 2.314 1.00 53.02 C ATOM 490 CG TYR A 29 1.616 25.941 2.489 1.00 62.00 C ATOM 491 CD1 TYR A 29 2.804 26.452 1.979 1.00 15.12 C ATOM 492 CD2 TYR A 29 0.767 26.808 3.165 1.00 74.02 C ATOM 493 CE1 TYR A 29 3.134 27.784 2.137 1.00 11.23 C ATOM 494 CE2 TYR A 29 1.088 28.142 3.326 1.00 21.33 C ATOM 495 CZ TYR A 29 2.273 28.625 2.811 1.00 32.11 C ATOM 496 OH TYR A 29 2.597 29.953 2.971 1.00 23.42 O ATOM 0 H TYR A 29 -1.426 23.927 2.772 1.00 50.12 H new ATOM 0 HA TYR A 29 0.195 24.907 0.496 1.00 40.04 H new ATOM 0 HB2 TYR A 29 1.014 24.057 3.287 1.00 53.02 H new ATOM 0 HB3 TYR A 29 2.133 23.945 1.944 1.00 53.02 H new ATOM 0 HD1 TYR A 29 3.480 25.797 1.450 1.00 15.12 H new ATOM 0 HD2 TYR A 29 -0.160 26.433 3.572 1.00 74.02 H new ATOM 0 HE1 TYR A 29 4.061 28.165 1.735 1.00 11.23 H new ATOM 0 HE2 TYR A 29 0.415 28.803 3.852 1.00 21.33 H new ATOM 0 HH TYR A 29 1.884 30.406 3.467 1.00 23.42 H new ATOM 506 N TYR A 30 1.254 22.360 0.381 1.00 45.35 N ATOM 507 CA TYR A 30 1.399 21.000 -0.124 1.00 22.24 C ATOM 508 C TYR A 30 2.806 20.469 0.137 1.00 35.12 C ATOM 509 O TYR A 30 2.999 19.449 0.799 1.00 1.13 O ATOM 510 CB TYR A 30 1.094 20.954 -1.622 1.00 24.42 C ATOM 511 CG TYR A 30 -0.010 21.896 -2.044 1.00 42.15 C ATOM 512 CD1 TYR A 30 -1.314 21.444 -2.200 1.00 34.33 C ATOM 513 CD2 TYR A 30 0.251 23.239 -2.289 1.00 64.55 C ATOM 514 CE1 TYR A 30 -2.326 22.301 -2.586 1.00 75.13 C ATOM 515 CE2 TYR A 30 -0.755 24.103 -2.675 1.00 4.20 C ATOM 516 CZ TYR A 30 -2.042 23.630 -2.822 1.00 63.33 C ATOM 517 OH TYR A 30 -3.046 24.487 -3.208 1.00 13.55 O ATOM 0 H TYR A 30 2.103 22.922 0.327 1.00 45.35 H new ATOM 0 HA TYR A 30 0.687 20.366 0.404 1.00 22.24 H new ATOM 0 HB2 TYR A 30 2.000 21.198 -2.176 1.00 24.42 H new ATOM 0 HB3 TYR A 30 0.817 19.936 -1.897 1.00 24.42 H new ATOM 0 HD1 TYR A 30 -1.541 20.404 -2.016 1.00 34.33 H new ATOM 0 HD2 TYR A 30 1.258 23.613 -2.176 1.00 64.55 H new ATOM 0 HE1 TYR A 30 -3.334 21.932 -2.702 1.00 75.13 H new ATOM 0 HE2 TYR A 30 -0.535 25.144 -2.861 1.00 4.20 H new ATOM 0 HH TYR A 30 -2.678 25.387 -3.332 1.00 13.55 H new ATOM 527 N PRO A 31 3.812 21.177 -0.395 1.00 44.41 N ATOM 528 CA PRO A 31 5.219 20.798 -0.233 1.00 42.52 C ATOM 529 C PRO A 31 5.710 20.991 1.198 1.00 64.25 C ATOM 530 O PRO A 31 4.915 21.196 2.114 1.00 11.03 O ATOM 531 CB PRO A 31 5.954 21.748 -1.183 1.00 32.20 C ATOM 532 CG PRO A 31 5.058 22.933 -1.302 1.00 25.42 C ATOM 533 CD PRO A 31 3.655 22.403 -1.196 1.00 0.23 C ATOM 0 HA PRO A 31 5.385 19.743 -0.451 1.00 42.52 H new ATOM 0 HB2 PRO A 31 6.930 22.028 -0.786 1.00 32.20 H new ATOM 0 HB3 PRO A 31 6.126 21.283 -2.154 1.00 32.20 H new ATOM 0 HG2 PRO A 31 5.262 23.657 -0.514 1.00 25.42 H new ATOM 0 HG3 PRO A 31 5.211 23.444 -2.252 1.00 25.42 H new ATOM 0 HD2 PRO A 31 2.991 23.118 -0.710 1.00 0.23 H new ATOM 0 HD3 PRO A 31 3.231 22.190 -2.177 1.00 0.23 H new ATOM 541 N TRP A 32 7.024 20.924 1.381 1.00 71.51 N ATOM 542 CA TRP A 32 7.621 21.091 2.701 1.00 34.13 C ATOM 543 C TRP A 32 7.771 22.568 3.047 1.00 12.24 C ATOM 544 O TRP A 32 8.317 22.917 4.093 1.00 20.45 O ATOM 545 CB TRP A 32 8.984 20.400 2.759 1.00 71.23 C ATOM 546 CG TRP A 32 10.097 21.234 2.201 1.00 50.30 C ATOM 547 CD1 TRP A 32 10.965 22.019 2.905 1.00 10.11 C ATOM 548 CD2 TRP A 32 10.460 21.368 0.822 1.00 13.15 C ATOM 549 NE1 TRP A 32 11.846 22.633 2.047 1.00 34.22 N ATOM 550 CE2 TRP A 32 11.557 22.249 0.764 1.00 3.22 C ATOM 551 CE3 TRP A 32 9.966 20.828 -0.368 1.00 11.01 C ATOM 552 CZ2 TRP A 32 12.166 22.601 -0.438 1.00 12.34 C ATOM 553 CZ3 TRP A 32 10.571 21.179 -1.560 1.00 33.21 C ATOM 554 CH2 TRP A 32 11.662 22.058 -1.588 1.00 34.23 C ATOM 0 H TRP A 32 7.696 20.755 0.632 1.00 71.51 H new ATOM 0 HA TRP A 32 6.957 20.631 3.433 1.00 34.13 H new ATOM 0 HB2 TRP A 32 9.212 20.149 3.795 1.00 71.23 H new ATOM 0 HB3 TRP A 32 8.931 19.461 2.207 1.00 71.23 H new ATOM 0 HD1 TRP A 32 10.960 22.140 3.978 1.00 10.11 H new ATOM 0 HE1 TRP A 32 12.593 23.271 2.321 1.00 34.22 H new ATOM 0 HE3 TRP A 32 9.127 20.149 -0.357 1.00 11.01 H new ATOM 0 HZ2 TRP A 32 13.007 23.279 -0.461 1.00 12.34 H new ATOM 0 HZ3 TRP A 32 10.196 20.769 -2.486 1.00 33.21 H new ATOM 0 HH2 TRP A 32 12.114 22.312 -2.536 1.00 34.23 H new ATOM 565 N GLU A 33 7.282 23.432 2.162 1.00 25.35 N ATOM 566 CA GLU A 33 7.364 24.872 2.376 1.00 20.12 C ATOM 567 C GLU A 33 6.174 25.369 3.192 1.00 23.14 C ATOM 568 O GLU A 33 5.543 26.367 2.844 1.00 3.43 O ATOM 569 CB GLU A 33 7.419 25.607 1.035 1.00 22.42 C ATOM 570 CG GLU A 33 8.406 25.003 0.051 1.00 64.15 C ATOM 571 CD GLU A 33 8.325 25.641 -1.322 1.00 43.35 C ATOM 572 OE1 GLU A 33 9.381 26.050 -1.849 1.00 43.22 O ATOM 573 OE2 GLU A 33 7.207 25.732 -1.870 1.00 13.41 O ATOM 0 H GLU A 33 6.826 23.160 1.291 1.00 25.35 H new ATOM 0 HA GLU A 33 8.277 25.079 2.934 1.00 20.12 H new ATOM 0 HB2 GLU A 33 6.425 25.604 0.588 1.00 22.42 H new ATOM 0 HB3 GLU A 33 7.686 26.649 1.212 1.00 22.42 H new ATOM 0 HG2 GLU A 33 9.418 25.116 0.441 1.00 64.15 H new ATOM 0 HG3 GLU A 33 8.216 23.933 -0.038 1.00 64.15 H new ATOM 580 N ILE A 34 5.874 24.665 4.279 1.00 42.13 N ATOM 581 CA ILE A 34 4.761 25.035 5.144 1.00 24.45 C ATOM 582 C ILE A 34 5.238 25.879 6.322 1.00 75.13 C ATOM 583 O ILE A 34 6.222 25.560 6.988 1.00 5.21 O ATOM 584 CB ILE A 34 4.029 23.791 5.682 1.00 23.22 C ATOM 585 CG1 ILE A 34 3.530 22.925 4.523 1.00 11.44 C ATOM 586 CG2 ILE A 34 2.872 24.204 6.579 1.00 31.10 C ATOM 587 CD1 ILE A 34 3.490 21.448 4.846 1.00 14.13 C ATOM 0 H ILE A 34 6.386 23.836 4.581 1.00 42.13 H new ATOM 0 HA ILE A 34 4.070 25.619 4.537 1.00 24.45 H new ATOM 0 HB ILE A 34 4.730 23.203 6.274 1.00 23.22 H new ATOM 0 HG12 ILE A 34 2.530 23.254 4.239 1.00 11.44 H new ATOM 0 HG13 ILE A 34 4.175 23.082 3.659 1.00 11.44 H new ATOM 0 HG21 ILE A 34 2.365 23.314 6.951 1.00 31.10 H new ATOM 0 HG22 ILE A 34 3.253 24.783 7.420 1.00 31.10 H new ATOM 0 HG23 ILE A 34 2.169 24.811 6.009 1.00 31.10 H new ATOM 0 HD11 ILE A 34 3.127 20.896 3.979 1.00 14.13 H new ATOM 0 HD12 ILE A 34 4.492 21.104 5.101 1.00 14.13 H new ATOM 0 HD13 ILE A 34 2.822 21.278 5.690 1.00 14.13 H new ATOM 599 N PRO A 35 4.522 26.982 6.587 1.00 73.15 N ATOM 600 CA PRO A 35 4.851 27.894 7.686 1.00 52.11 C ATOM 601 C PRO A 35 4.584 27.274 9.053 1.00 1.02 C ATOM 602 O PRO A 35 4.298 26.081 9.159 1.00 4.22 O ATOM 603 CB PRO A 35 3.920 29.086 7.448 1.00 20.15 C ATOM 604 CG PRO A 35 2.769 28.522 6.689 1.00 50.30 C ATOM 605 CD PRO A 35 3.336 27.423 5.833 1.00 13.25 C ATOM 0 HA PRO A 35 5.909 28.157 7.695 1.00 52.11 H new ATOM 0 HB2 PRO A 35 3.595 29.528 8.390 1.00 20.15 H new ATOM 0 HB3 PRO A 35 4.420 29.872 6.882 1.00 20.15 H new ATOM 0 HG2 PRO A 35 2.007 28.136 7.366 1.00 50.30 H new ATOM 0 HG3 PRO A 35 2.293 29.288 6.076 1.00 50.30 H new ATOM 0 HD2 PRO A 35 2.622 26.611 5.696 1.00 13.25 H new ATOM 0 HD3 PRO A 35 3.602 27.784 4.840 1.00 13.25 H new ATOM 613 N ARG A 36 4.679 28.091 10.097 1.00 53.10 N ATOM 614 CA ARG A 36 4.448 27.622 11.458 1.00 62.10 C ATOM 615 C ARG A 36 4.120 28.787 12.387 1.00 51.34 C ATOM 616 O ARG A 36 4.363 29.948 12.052 1.00 31.45 O ATOM 617 CB ARG A 36 5.677 26.873 11.977 1.00 60.11 C ATOM 618 CG ARG A 36 6.967 27.668 11.865 1.00 44.22 C ATOM 619 CD ARG A 36 7.982 26.961 10.980 1.00 5.43 C ATOM 620 NE ARG A 36 9.346 27.120 11.478 1.00 64.13 N ATOM 621 CZ ARG A 36 10.011 28.270 11.447 1.00 71.31 C ATOM 622 NH1 ARG A 36 9.440 29.356 10.945 1.00 13.14 N ATOM 623 NH2 ARG A 36 11.249 28.335 11.919 1.00 63.52 N ATOM 0 H ARG A 36 4.914 29.081 10.026 1.00 53.10 H new ATOM 0 HA ARG A 36 3.596 26.942 11.441 1.00 62.10 H new ATOM 0 HB2 ARG A 36 5.515 26.605 13.021 1.00 60.11 H new ATOM 0 HB3 ARG A 36 5.785 25.941 11.422 1.00 60.11 H new ATOM 0 HG2 ARG A 36 6.753 28.656 11.457 1.00 44.22 H new ATOM 0 HG3 ARG A 36 7.391 27.818 12.858 1.00 44.22 H new ATOM 0 HD2 ARG A 36 7.738 25.900 10.924 1.00 5.43 H new ATOM 0 HD3 ARG A 36 7.917 27.357 9.966 1.00 5.43 H new ATOM 0 HE ARG A 36 9.814 26.303 11.871 1.00 64.13 H new ATOM 0 HH11 ARG A 36 8.488 29.310 10.581 1.00 13.14 H new ATOM 0 HH12 ARG A 36 9.953 30.238 10.922 1.00 13.14 H new ATOM 0 HH21 ARG A 36 11.692 27.502 12.306 1.00 63.52 H new ATOM 0 HH22 ARG A 36 11.758 29.218 11.895 1.00 63.52 H new ATOM 637 N CYS A 37 3.567 28.471 13.552 1.00 72.41 N ATOM 638 CA CYS A 37 3.204 29.491 14.529 1.00 53.34 C ATOM 639 C CYS A 37 4.273 29.615 15.609 1.00 44.22 C ATOM 640 O CYS A 37 4.835 30.690 15.820 1.00 74.31 O ATOM 641 CB CYS A 37 1.854 29.159 15.166 1.00 12.52 C ATOM 642 SG CYS A 37 0.434 29.869 14.300 1.00 0.12 S ATOM 0 H CYS A 37 3.360 27.516 13.844 1.00 72.41 H new ATOM 0 HA CYS A 37 3.127 30.446 14.009 1.00 53.34 H new ATOM 0 HB2 CYS A 37 1.739 28.076 15.203 1.00 12.52 H new ATOM 0 HB3 CYS A 37 1.853 29.515 16.196 1.00 12.52 H new ATOM 0 HG CYS A 37 -0.661 29.531 14.913 1.00 0.12 H new TER 648 CYS A 37