USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 Single : A 4 SER OG : rot 138:sc= 1.26 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0427 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.124) USER MOD Single : A 17 LYS NZ :NH3+ -115:sc= -2.54! (180deg=-3.79!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 153:sc= -16! (180deg=-18.3!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -19.117 -0.078 3.547 1.00 0.00 N ATOM 2 CA PRO A 1 -19.260 1.241 2.969 1.00 0.00 C ATOM 3 C PRO A 1 -18.243 2.185 3.593 1.00 0.00 C ATOM 4 O PRO A 1 -18.492 2.757 4.652 1.00 0.00 O ATOM 5 CB PRO A 1 -20.686 1.667 3.313 1.00 0.00 C ATOM 6 CG PRO A 1 -20.945 0.942 4.634 1.00 0.00 C ATOM 7 CD PRO A 1 -20.215 -0.385 4.437 1.00 0.00 C ATOM 0 H2 PRO A 1 -18.236 -0.134 4.058 1.00 0.00 H new ATOM 0 H3 PRO A 1 -19.075 -0.775 2.803 1.00 0.00 H new ATOM 0 HA PRO A 1 -19.087 1.254 1.893 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -20.770 2.748 3.421 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -21.395 1.368 2.541 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -20.552 1.498 5.485 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -22.010 0.796 4.814 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -19.855 -0.782 5.386 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -20.874 -1.138 4.006 1.00 0.00 H new ATOM 15 N PRO A 2 -17.093 2.347 2.934 1.00 0.00 N ATOM 16 CA PRO A 2 -16.013 3.203 3.376 1.00 0.00 C ATOM 17 C PRO A 2 -16.407 4.661 3.188 1.00 0.00 C ATOM 18 O PRO A 2 -15.598 5.558 3.411 1.00 0.00 O ATOM 19 CB PRO A 2 -14.831 2.835 2.481 1.00 0.00 C ATOM 20 CG PRO A 2 -15.512 2.400 1.184 1.00 0.00 C ATOM 21 CD PRO A 2 -16.767 1.691 1.687 1.00 0.00 C ATOM 0 HA PRO A 2 -15.772 3.072 4.431 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.164 3.682 2.323 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -14.231 2.033 2.912 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -15.755 3.252 0.549 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.879 1.735 0.597 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -17.583 1.778 0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.586 0.627 1.837 1.00 0.00 H new ATOM 29 N LEU A 3 -17.655 4.895 2.776 1.00 0.00 N ATOM 30 CA LEU A 3 -18.149 6.240 2.559 1.00 0.00 C ATOM 31 C LEU A 3 -17.687 6.747 1.200 1.00 0.00 C ATOM 32 O LEU A 3 -17.930 7.900 0.850 1.00 0.00 O ATOM 33 CB LEU A 3 -17.648 7.151 3.675 1.00 0.00 C ATOM 34 CG LEU A 3 -18.833 7.871 4.314 1.00 0.00 C ATOM 35 CD1 LEU A 3 -19.714 8.469 3.221 1.00 0.00 C ATOM 36 CD2 LEU A 3 -19.647 6.879 5.139 1.00 0.00 C ATOM 0 H LEU A 3 -18.338 4.161 2.588 1.00 0.00 H new ATOM 0 HA LEU A 3 -19.239 6.238 2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.116 6.566 4.426 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.940 7.877 3.276 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.468 8.668 4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.560 8.983 3.677 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.132 9.178 2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -20.080 7.673 2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.493 7.393 5.595 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -20.013 6.082 4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.018 6.453 5.920 1.00 0.00 H new ATOM 48 N SER A 4 -17.019 5.882 0.434 1.00 0.00 N ATOM 49 CA SER A 4 -16.529 6.246 -0.880 1.00 0.00 C ATOM 50 C SER A 4 -16.669 5.065 -1.830 1.00 0.00 C ATOM 51 O SER A 4 -17.608 4.280 -1.714 1.00 0.00 O ATOM 52 CB SER A 4 -15.071 6.686 -0.774 1.00 0.00 C ATOM 53 OG SER A 4 -14.915 7.529 0.345 1.00 0.00 O ATOM 0 H SER A 4 -16.809 4.923 0.710 1.00 0.00 H new ATOM 0 HA SER A 4 -17.117 7.074 -1.275 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.423 5.815 -0.680 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.771 7.209 -1.682 1.00 0.00 H new ATOM 0 HG SER A 4 -14.088 7.297 0.817 1.00 0.00 H new ATOM 59 N GLN A 5 -15.730 4.939 -2.771 1.00 0.00 N ATOM 60 CA GLN A 5 -15.754 3.856 -3.733 1.00 0.00 C ATOM 61 C GLN A 5 -14.710 4.102 -4.813 1.00 0.00 C ATOM 62 O GLN A 5 -13.998 3.183 -5.212 1.00 0.00 O ATOM 63 CB GLN A 5 -17.149 3.751 -4.344 1.00 0.00 C ATOM 64 CG GLN A 5 -17.742 2.382 -4.026 1.00 0.00 C ATOM 65 CD GLN A 5 -19.198 2.307 -4.463 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.621 3.043 -5.351 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.966 1.414 -3.834 1.00 0.00 N ATOM 0 H GLN A 5 -14.945 5.581 -2.880 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.518 2.916 -3.234 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.791 4.538 -3.948 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.097 3.895 -5.423 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.166 1.606 -4.530 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.669 2.189 -2.956 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.568 0.825 -3.102 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.950 1.321 -4.085 1.00 0.00 H new ATOM 76 N GLU A 6 -14.619 5.347 -5.287 1.00 0.00 N ATOM 77 CA GLU A 6 -13.662 5.703 -6.315 1.00 0.00 C ATOM 78 C GLU A 6 -12.408 4.853 -6.175 1.00 0.00 C ATOM 79 O GLU A 6 -12.185 3.936 -6.963 1.00 0.00 O ATOM 80 CB GLU A 6 -13.325 7.187 -6.201 1.00 0.00 C ATOM 81 CG GLU A 6 -13.912 7.936 -7.394 1.00 0.00 C ATOM 82 CD GLU A 6 -13.264 7.481 -8.694 1.00 0.00 C ATOM 83 OE1 GLU A 6 -12.065 7.788 -8.868 1.00 0.00 O ATOM 84 OE2 GLU A 6 -13.979 6.834 -9.489 1.00 0.00 O ATOM 0 H GLU A 6 -15.202 6.121 -4.969 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.093 5.514 -7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.726 7.591 -5.271 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -12.244 7.324 -6.168 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.988 7.767 -7.441 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -13.763 9.008 -7.265 1.00 0.00 H new ATOM 91 N THR A 7 -11.587 5.157 -5.167 1.00 0.00 N ATOM 92 CA THR A 7 -10.364 4.418 -4.931 1.00 0.00 C ATOM 93 C THR A 7 -10.657 3.186 -4.086 1.00 0.00 C ATOM 94 O THR A 7 -10.971 2.125 -4.619 1.00 0.00 O ATOM 95 CB THR A 7 -9.350 5.322 -4.236 1.00 0.00 C ATOM 96 OG1 THR A 7 -9.803 6.657 -4.281 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.003 5.217 -4.945 1.00 0.00 C ATOM 0 H THR A 7 -11.756 5.914 -4.504 1.00 0.00 H new ATOM 0 HA THR A 7 -9.946 4.089 -5.882 1.00 0.00 H new ATOM 0 HB THR A 7 -9.238 5.011 -3.197 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.153 7.238 -3.833 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.279 5.863 -4.448 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.653 4.185 -4.910 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.113 5.528 -5.984 1.00 0.00 H new ATOM 105 N PHE A 8 -10.553 3.330 -2.763 1.00 0.00 N ATOM 106 CA PHE A 8 -10.807 2.231 -1.854 1.00 0.00 C ATOM 107 C PHE A 8 -11.049 0.953 -2.644 1.00 0.00 C ATOM 108 O PHE A 8 -10.288 -0.005 -2.526 1.00 0.00 O ATOM 109 CB PHE A 8 -12.013 2.564 -0.980 1.00 0.00 C ATOM 110 CG PHE A 8 -12.087 4.020 -0.585 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.048 5.015 -1.568 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.193 4.374 0.766 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.115 6.364 -1.202 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.259 5.723 1.132 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.221 6.718 0.149 1.00 0.00 C ATOM 0 H PHE A 8 -10.293 4.203 -2.305 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.940 2.078 -1.211 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.924 2.294 -1.514 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.978 1.952 -0.078 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.966 4.742 -2.610 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.224 3.606 1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.085 7.132 -1.961 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.339 5.996 2.174 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.273 7.759 0.432 1.00 0.00 H new ATOM 125 N SER A 9 -12.112 0.940 -3.451 1.00 0.00 N ATOM 126 CA SER A 9 -12.446 -0.218 -4.255 1.00 0.00 C ATOM 127 C SER A 9 -11.173 -0.934 -4.685 1.00 0.00 C ATOM 128 O SER A 9 -10.972 -2.100 -4.354 1.00 0.00 O ATOM 129 CB SER A 9 -13.255 0.224 -5.472 1.00 0.00 C ATOM 130 OG SER A 9 -13.784 -0.910 -6.121 1.00 0.00 O ATOM 0 H SER A 9 -12.753 1.726 -3.559 1.00 0.00 H new ATOM 0 HA SER A 9 -13.048 -0.911 -3.667 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.062 0.889 -5.164 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.622 0.787 -6.158 1.00 0.00 H new ATOM 0 HG SER A 9 -14.305 -0.627 -6.901 1.00 0.00 H new ATOM 136 N ASP A 10 -10.312 -0.230 -5.424 1.00 0.00 N ATOM 137 CA ASP A 10 -9.065 -0.800 -5.894 1.00 0.00 C ATOM 138 C ASP A 10 -7.933 -0.407 -4.956 1.00 0.00 C ATOM 139 O ASP A 10 -6.938 -1.120 -4.849 1.00 0.00 O ATOM 140 CB ASP A 10 -8.787 -0.312 -7.313 1.00 0.00 C ATOM 141 CG ASP A 10 -8.149 1.070 -7.296 1.00 0.00 C ATOM 142 OD1 ASP A 10 -8.909 2.044 -7.109 1.00 0.00 O ATOM 143 OD2 ASP A 10 -6.912 1.126 -7.471 1.00 0.00 O ATOM 0 H ASP A 10 -10.464 0.738 -5.706 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.139 -1.887 -5.906 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.127 -1.015 -7.821 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.717 -0.281 -7.880 1.00 0.00 H new ATOM 148 N LEU A 11 -8.087 0.732 -4.276 1.00 0.00 N ATOM 149 CA LEU A 11 -7.079 1.213 -3.352 1.00 0.00 C ATOM 150 C LEU A 11 -6.969 0.263 -2.167 1.00 0.00 C ATOM 151 O LEU A 11 -5.945 -0.391 -1.987 1.00 0.00 O ATOM 152 CB LEU A 11 -7.448 2.618 -2.885 1.00 0.00 C ATOM 153 CG LEU A 11 -6.175 3.434 -2.676 1.00 0.00 C ATOM 154 CD1 LEU A 11 -5.555 3.767 -4.030 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.515 4.727 -1.940 1.00 0.00 C ATOM 0 H LEU A 11 -8.906 1.334 -4.354 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.111 1.252 -3.852 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.086 3.103 -3.624 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.017 2.567 -1.957 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.466 2.855 -2.085 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.646 4.350 -3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.312 2.844 -4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.264 4.346 -4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.606 5.310 -1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.225 5.306 -2.531 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.957 4.489 -0.972 1.00 0.00 H new ATOM 167 N TRP A 12 -8.028 0.189 -1.358 1.00 0.00 N ATOM 168 CA TRP A 12 -8.041 -0.681 -0.199 1.00 0.00 C ATOM 169 C TRP A 12 -7.594 -2.081 -0.597 1.00 0.00 C ATOM 170 O TRP A 12 -6.898 -2.752 0.161 1.00 0.00 O ATOM 171 CB TRP A 12 -9.445 -0.711 0.398 1.00 0.00 C ATOM 172 CG TRP A 12 -10.128 -2.040 0.335 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.264 -2.302 -0.347 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.743 -3.298 0.968 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.606 -3.627 -0.181 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.701 -4.290 0.622 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.683 -3.703 1.798 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.613 -5.609 1.075 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.585 -5.025 2.257 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.546 -5.978 1.899 1.00 0.00 C ATOM 0 H TRP A 12 -8.885 0.725 -1.492 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.349 -0.301 0.552 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.388 -0.397 1.440 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.061 0.023 -0.122 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.819 -1.584 -0.932 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.427 -4.064 -0.600 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.931 -2.984 2.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.361 -6.335 0.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.760 -5.310 2.893 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.463 -6.993 2.258 1.00 0.00 H new ATOM 191 N LYS A 13 -7.997 -2.520 -1.792 1.00 0.00 N ATOM 192 CA LYS A 13 -7.637 -3.835 -2.282 1.00 0.00 C ATOM 193 C LYS A 13 -6.170 -3.852 -2.689 1.00 0.00 C ATOM 194 O LYS A 13 -5.507 -4.881 -2.584 1.00 0.00 O ATOM 195 CB LYS A 13 -8.530 -4.198 -3.466 1.00 0.00 C ATOM 196 CG LYS A 13 -9.601 -5.185 -3.011 1.00 0.00 C ATOM 197 CD LYS A 13 -10.764 -5.165 -3.998 1.00 0.00 C ATOM 198 CE LYS A 13 -11.588 -6.440 -3.839 1.00 0.00 C ATOM 199 NZ LYS A 13 -12.089 -6.910 -5.140 1.00 0.00 N ATOM 0 H LYS A 13 -8.574 -1.976 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.783 -4.573 -1.493 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.996 -3.300 -3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.932 -4.636 -4.265 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.182 -6.189 -2.947 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.952 -4.922 -2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.390 -4.290 -3.821 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.388 -5.087 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.977 -7.217 -3.378 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.427 -6.254 -3.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.646 -7.778 -5.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.690 -6.176 -5.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.286 -7.109 -5.770 1.00 0.00 H new ATOM 213 N LEU A 14 -5.665 -2.707 -3.154 1.00 0.00 N ATOM 214 CA LEU A 14 -4.282 -2.596 -3.573 1.00 0.00 C ATOM 215 C LEU A 14 -3.362 -2.806 -2.379 1.00 0.00 C ATOM 216 O LEU A 14 -2.375 -3.533 -2.473 1.00 0.00 O ATOM 217 CB LEU A 14 -4.050 -1.224 -4.199 1.00 0.00 C ATOM 218 CG LEU A 14 -3.878 -1.376 -5.708 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.434 -1.755 -6.020 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.814 -2.468 -6.219 1.00 0.00 C ATOM 0 H LEU A 14 -6.203 -1.845 -3.247 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.061 -3.362 -4.316 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.892 -0.567 -3.983 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.164 -0.760 -3.766 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.119 -0.433 -6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.311 -1.864 -7.098 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.766 -0.975 -5.655 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.191 -2.698 -5.530 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.692 -2.577 -7.297 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.574 -3.412 -5.729 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.846 -2.196 -5.997 1.00 0.00 H new ATOM 232 N LEU A 15 -3.688 -2.168 -1.253 1.00 0.00 N ATOM 233 CA LEU A 15 -2.891 -2.288 -0.048 1.00 0.00 C ATOM 234 C LEU A 15 -2.886 -3.734 0.427 1.00 0.00 C ATOM 235 O LEU A 15 -2.072 -4.111 1.266 1.00 0.00 O ATOM 236 CB LEU A 15 -3.459 -1.368 1.030 1.00 0.00 C ATOM 237 CG LEU A 15 -2.771 -0.008 0.951 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.516 0.991 1.831 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.330 -0.138 1.437 1.00 0.00 C ATOM 0 H LEU A 15 -4.503 -1.562 -1.159 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.863 -1.992 -0.257 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.534 -1.252 0.895 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.307 -1.808 2.016 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.776 0.342 -0.081 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.025 1.962 1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.545 1.084 1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.511 0.641 2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.838 0.833 1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.324 -0.488 2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.797 -0.852 0.809 1.00 0.00 H new ATOM 251 N LYS A 16 -3.799 -4.544 -0.114 1.00 0.00 N ATOM 252 CA LYS A 16 -3.893 -5.942 0.256 1.00 0.00 C ATOM 253 C LYS A 16 -2.722 -6.715 -0.334 1.00 0.00 C ATOM 254 O LYS A 16 -2.730 -7.943 -0.350 1.00 0.00 O ATOM 255 CB LYS A 16 -5.220 -6.511 -0.240 1.00 0.00 C ATOM 256 CG LYS A 16 -5.737 -7.540 0.760 1.00 0.00 C ATOM 257 CD LYS A 16 -6.134 -6.838 2.055 1.00 0.00 C ATOM 258 CE LYS A 16 -5.516 -7.571 3.242 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.037 -8.943 3.344 1.00 0.00 N ATOM 0 H LYS A 16 -4.482 -4.246 -0.811 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.854 -6.036 1.341 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.948 -5.710 -0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.087 -6.973 -1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.594 -8.069 0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.968 -8.287 0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.796 -5.802 2.038 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.219 -6.817 2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.432 -7.597 3.133 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.731 -7.027 4.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.809 -9.332 4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.069 -8.933 3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.602 -9.535 2.608 1.00 0.00 H new ATOM 273 N LYS A 17 -1.711 -5.990 -0.819 1.00 0.00 N ATOM 274 CA LYS A 17 -0.540 -6.610 -1.406 1.00 0.00 C ATOM 275 C LYS A 17 0.585 -5.592 -1.516 1.00 0.00 C ATOM 276 O LYS A 17 1.755 -5.961 -1.593 1.00 0.00 O ATOM 277 CB LYS A 17 -0.897 -7.171 -2.780 1.00 0.00 C ATOM 278 CG LYS A 17 0.257 -6.922 -3.746 1.00 0.00 C ATOM 279 CD LYS A 17 0.441 -5.420 -3.943 1.00 0.00 C ATOM 280 CE LYS A 17 0.392 -5.091 -5.432 1.00 0.00 C ATOM 281 NZ LYS A 17 0.570 -3.649 -5.661 1.00 0.00 N ATOM 0 H LYS A 17 -1.688 -4.970 -0.813 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.201 -7.428 -0.770 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.100 -8.239 -2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.806 -6.699 -3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.174 -7.363 -3.355 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.054 -7.403 -4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.340 -4.875 -3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.394 -5.101 -3.521 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.171 -5.645 -5.956 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.563 -5.413 -5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.301 -3.252 -6.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.776 -3.177 -4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.361 -3.497 -6.319 1.00 0.00 H new ATOM 295 N TRP A 18 0.230 -4.305 -1.524 1.00 0.00 N ATOM 296 CA TRP A 18 1.213 -3.244 -1.623 1.00 0.00 C ATOM 297 C TRP A 18 1.663 -2.823 -0.231 1.00 0.00 C ATOM 298 O TRP A 18 2.855 -2.655 0.015 1.00 0.00 O ATOM 299 CB TRP A 18 0.611 -2.063 -2.378 1.00 0.00 C ATOM 300 CG TRP A 18 1.542 -1.384 -3.330 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.371 -1.308 -4.668 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.790 -0.681 -3.047 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.420 -0.612 -5.229 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.327 -0.201 -4.273 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.524 -0.400 -1.881 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.524 0.518 -4.339 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.726 0.321 -1.936 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.228 0.779 -3.160 1.00 0.00 C ATOM 0 H TRP A 18 -0.735 -3.980 -1.463 1.00 0.00 H new ATOM 0 HA TRP A 18 2.085 -3.602 -2.170 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.261 -2.411 -2.931 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.257 -1.330 -1.653 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.540 -1.728 -5.214 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.514 -0.424 -6.227 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.156 -0.745 -0.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.900 0.867 -5.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.269 0.525 -1.025 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.155 1.332 -3.193 1.00 0.00 H new ATOM 319 N LYS A 19 0.703 -2.651 0.681 1.00 0.00 N ATOM 320 CA LYS A 19 1.005 -2.251 2.041 1.00 0.00 C ATOM 321 C LYS A 19 2.254 -2.972 2.527 1.00 0.00 C ATOM 322 O LYS A 19 3.201 -2.337 2.987 1.00 0.00 O ATOM 323 CB LYS A 19 -0.186 -2.568 2.940 1.00 0.00 C ATOM 324 CG LYS A 19 -0.087 -1.748 4.223 1.00 0.00 C ATOM 325 CD LYS A 19 -1.471 -1.617 4.852 1.00 0.00 C ATOM 326 CE LYS A 19 -1.950 -2.988 5.320 1.00 0.00 C ATOM 327 NZ LYS A 19 -3.396 -3.144 5.103 1.00 0.00 N ATOM 0 H LYS A 19 -0.291 -2.785 0.493 1.00 0.00 H new ATOM 0 HA LYS A 19 1.194 -1.178 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.117 -2.341 2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.204 -3.632 3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.598 -2.228 4.922 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.320 -0.761 4.005 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.435 -0.926 5.694 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.173 -1.202 4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.412 -3.768 4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.722 -3.115 6.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.697 -4.085 5.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.908 -2.412 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.608 -3.045 4.090 1.00 0.00 H new ATOM 341 N MET A 20 2.256 -4.303 2.425 1.00 0.00 N ATOM 342 CA MET A 20 3.387 -5.099 2.856 1.00 0.00 C ATOM 343 C MET A 20 4.680 -4.329 2.631 1.00 0.00 C ATOM 344 O MET A 20 5.564 -4.332 3.484 1.00 0.00 O ATOM 345 CB MET A 20 3.403 -6.417 2.087 1.00 0.00 C ATOM 346 CG MET A 20 2.975 -6.168 0.643 1.00 0.00 C ATOM 347 SD MET A 20 4.293 -6.430 -0.570 1.00 0.00 S ATOM 348 CE MET A 20 4.054 -4.949 -1.582 1.00 0.00 C ATOM 0 H MET A 20 1.480 -4.845 2.045 1.00 0.00 H new ATOM 0 HA MET A 20 3.298 -5.314 3.921 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.402 -6.853 2.112 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.731 -7.134 2.559 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.139 -6.825 0.404 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.611 -5.144 0.554 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.998 -4.673 -2.051 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.311 -5.151 -2.353 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.709 -4.129 -0.952 1.00 0.00 H new ATOM 358 N ARG A 21 4.787 -3.666 1.477 1.00 0.00 N ATOM 359 CA ARG A 21 5.968 -2.896 1.144 1.00 0.00 C ATOM 360 C ARG A 21 5.774 -1.446 1.566 1.00 0.00 C ATOM 361 O ARG A 21 6.656 -0.854 2.183 1.00 0.00 O ATOM 362 CB ARG A 21 6.230 -2.991 -0.356 1.00 0.00 C ATOM 363 CG ARG A 21 7.083 -4.224 -0.646 1.00 0.00 C ATOM 364 CD ARG A 21 7.471 -4.238 -2.122 1.00 0.00 C ATOM 365 NE ARG A 21 7.312 -5.576 -2.693 1.00 0.00 N ATOM 366 CZ ARG A 21 7.944 -5.969 -3.807 1.00 0.00 C ATOM 367 NH1 ARG A 21 8.763 -5.122 -4.447 1.00 0.00 N ATOM 368 NH2 ARG A 21 7.757 -7.208 -4.283 1.00 0.00 N ATOM 0 H ARG A 21 4.061 -3.653 0.760 1.00 0.00 H new ATOM 0 HA ARG A 21 6.830 -3.297 1.677 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.286 -3.053 -0.898 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.740 -2.093 -0.705 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.978 -4.215 -0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.530 -5.129 -0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.852 -3.528 -2.671 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.505 -3.912 -2.233 1.00 0.00 H new ATOM 0 HE ARG A 21 6.694 -6.237 -2.223 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.905 -4.179 -4.086 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.244 -5.421 -5.295 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.133 -7.852 -3.797 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.238 -7.507 -5.131 1.00 0.00 H new ATOM 382 N ARG A 22 4.614 -0.876 1.231 1.00 0.00 N ATOM 383 CA ARG A 22 4.311 0.499 1.575 1.00 0.00 C ATOM 384 C ARG A 22 4.197 0.639 3.086 1.00 0.00 C ATOM 385 O ARG A 22 3.601 1.595 3.580 1.00 0.00 O ATOM 386 CB ARG A 22 3.011 0.917 0.894 1.00 0.00 C ATOM 387 CG ARG A 22 2.667 2.350 1.292 1.00 0.00 C ATOM 388 CD ARG A 22 3.946 3.179 1.364 1.00 0.00 C ATOM 389 NE ARG A 22 4.765 2.987 0.167 1.00 0.00 N ATOM 390 CZ ARG A 22 4.416 3.465 -1.035 1.00 0.00 C ATOM 391 NH1 ARG A 22 3.275 4.152 -1.178 1.00 0.00 N ATOM 392 NH2 ARG A 22 5.208 3.255 -2.095 1.00 0.00 N ATOM 0 H ARG A 22 3.872 -1.355 0.720 1.00 0.00 H new ATOM 0 HA ARG A 22 5.114 1.151 1.229 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.115 0.844 -0.189 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.204 0.244 1.183 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.979 2.785 0.567 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.160 2.359 2.257 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.694 4.234 1.471 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.517 2.897 2.248 1.00 0.00 H new ATOM 0 HE ARG A 22 5.639 2.467 0.251 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.671 4.312 -0.372 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.010 4.516 -2.093 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.077 2.731 -1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.942 3.619 -3.010 1.00 0.00 H new ATOM 406 N ASN A 23 4.770 -0.317 3.822 1.00 0.00 N ATOM 407 CA ASN A 23 4.729 -0.292 5.270 1.00 0.00 C ATOM 408 C ASN A 23 5.996 -0.919 5.835 1.00 0.00 C ATOM 409 O ASN A 23 6.046 -1.269 7.012 1.00 0.00 O ATOM 410 CB ASN A 23 3.492 -1.043 5.755 1.00 0.00 C ATOM 411 CG ASN A 23 2.696 -0.198 6.740 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.075 0.789 6.353 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.714 -0.590 8.016 1.00 0.00 N ATOM 0 H ASN A 23 5.267 -1.116 3.429 1.00 0.00 H new ATOM 0 HA ASN A 23 4.673 0.740 5.618 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.864 -1.305 4.904 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.792 -1.977 6.230 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.197 -0.062 8.719 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.245 -1.417 8.288 1.00 0.00 H new ATOM 420 N GLN A 24 7.021 -1.059 4.992 1.00 0.00 N ATOM 421 CA GLN A 24 8.280 -1.642 5.410 1.00 0.00 C ATOM 422 C GLN A 24 9.351 -1.366 4.364 1.00 0.00 C ATOM 423 O GLN A 24 9.895 -0.265 4.305 1.00 0.00 O ATOM 424 CB GLN A 24 8.100 -3.144 5.616 1.00 0.00 C ATOM 425 CG GLN A 24 7.368 -3.393 6.931 1.00 0.00 C ATOM 426 CD GLN A 24 7.792 -4.720 7.545 1.00 0.00 C ATOM 427 OE1 GLN A 24 8.570 -4.746 8.496 1.00 0.00 O ATOM 428 NE2 GLN A 24 7.279 -5.824 6.997 1.00 0.00 N ATOM 0 H GLN A 24 6.995 -0.773 4.013 1.00 0.00 H new ATOM 0 HA GLN A 24 8.597 -1.194 6.352 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.535 -3.570 4.787 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.071 -3.639 5.629 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.578 -2.582 7.628 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.292 -3.395 6.758 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.637 -5.751 6.208 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.529 -6.741 7.367 1.00 0.00 H new ATOM 437 N PHE A 25 9.652 -2.369 3.536 1.00 0.00 N ATOM 438 CA PHE A 25 10.654 -2.226 2.498 1.00 0.00 C ATOM 439 C PHE A 25 10.610 -0.816 1.928 1.00 0.00 C ATOM 440 O PHE A 25 11.649 -0.188 1.739 1.00 0.00 O ATOM 441 CB PHE A 25 10.402 -3.261 1.405 1.00 0.00 C ATOM 442 CG PHE A 25 11.131 -2.965 0.116 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.828 -1.807 -0.610 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.108 -3.850 -0.354 1.00 0.00 C ATOM 445 CE1 PHE A 25 11.502 -1.534 -1.806 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.782 -3.577 -1.551 1.00 0.00 C ATOM 447 CZ PHE A 25 12.480 -2.419 -2.276 1.00 0.00 C ATOM 0 H PHE A 25 9.210 -3.288 3.571 1.00 0.00 H new ATOM 0 HA PHE A 25 11.646 -2.394 2.918 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.706 -4.243 1.768 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.332 -3.313 1.204 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.074 -1.124 -0.247 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.342 -4.743 0.206 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.268 -0.641 -2.366 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.535 -4.260 -1.915 1.00 0.00 H new ATOM 0 HZ PHE A 25 13.001 -2.208 -3.198 1.00 0.00 H new ATOM 457 N TRP A 26 9.402 -0.317 1.654 1.00 0.00 N ATOM 458 CA TRP A 26 9.235 1.015 1.109 1.00 0.00 C ATOM 459 C TRP A 26 10.155 1.989 1.830 1.00 0.00 C ATOM 460 O TRP A 26 10.793 2.829 1.198 1.00 0.00 O ATOM 461 CB TRP A 26 7.777 1.442 1.252 1.00 0.00 C ATOM 462 CG TRP A 26 7.416 2.013 2.586 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.757 1.355 3.564 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.679 3.350 3.112 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.595 2.187 4.652 1.00 0.00 N ATOM 466 CE2 TRP A 26 7.146 3.432 4.427 1.00 0.00 C ATOM 467 CE3 TRP A 26 8.313 4.502 2.612 1.00 0.00 C ATOM 468 CZ2 TRP A 26 7.236 4.590 5.203 1.00 0.00 C ATOM 469 CZ3 TRP A 26 8.409 5.669 3.383 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.873 5.717 4.676 1.00 0.00 C ATOM 0 H TRP A 26 8.529 -0.823 1.804 1.00 0.00 H new ATOM 0 HA TRP A 26 9.499 1.014 0.051 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.553 2.182 0.484 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.140 0.579 1.058 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.410 0.334 3.503 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.126 1.916 5.516 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.733 4.487 1.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.818 4.614 6.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.901 6.540 2.976 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.951 6.620 5.263 1.00 0.00 H new ATOM 481 N VAL A 27 10.223 1.875 3.159 1.00 0.00 N ATOM 482 CA VAL A 27 11.063 2.743 3.959 1.00 0.00 C ATOM 483 C VAL A 27 12.403 2.944 3.267 1.00 0.00 C ATOM 484 O VAL A 27 12.909 4.062 3.201 1.00 0.00 O ATOM 485 CB VAL A 27 11.255 2.130 5.343 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.896 1.758 5.929 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.119 0.877 5.227 1.00 0.00 C ATOM 0 H VAL A 27 9.700 1.184 3.697 1.00 0.00 H new ATOM 0 HA VAL A 27 10.585 3.716 4.071 1.00 0.00 H new ATOM 0 HB VAL A 27 11.746 2.852 5.996 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.034 1.320 6.918 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.278 2.652 6.011 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.404 1.036 5.278 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.257 0.438 6.215 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.628 0.155 4.574 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.090 1.142 4.809 1.00 0.00 H new ATOM 497 N LYS A 28 12.979 1.856 2.749 1.00 0.00 N ATOM 498 CA LYS A 28 14.255 1.920 2.065 1.00 0.00 C ATOM 499 C LYS A 28 14.127 2.769 0.808 1.00 0.00 C ATOM 500 O LYS A 28 15.047 3.505 0.458 1.00 0.00 O ATOM 501 CB LYS A 28 14.717 0.508 1.719 1.00 0.00 C ATOM 502 CG LYS A 28 15.203 -0.193 2.984 1.00 0.00 C ATOM 503 CD LYS A 28 16.616 0.277 3.316 1.00 0.00 C ATOM 504 CE LYS A 28 16.585 1.127 4.583 1.00 0.00 C ATOM 505 NZ LYS A 28 17.922 1.220 5.190 1.00 0.00 N ATOM 0 H LYS A 28 12.573 0.921 2.795 1.00 0.00 H new ATOM 0 HA LYS A 28 14.997 2.382 2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.898 -0.054 1.271 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.518 0.547 0.981 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.531 0.025 3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.192 -1.273 2.841 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.272 -0.582 3.457 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.022 0.856 2.487 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.219 2.126 4.346 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.886 0.694 5.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.873 1.803 6.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.258 0.267 5.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.581 1.655 4.513 1.00 0.00 H new ATOM 519 N VAL A 29 12.982 2.664 0.130 1.00 0.00 N ATOM 520 CA VAL A 29 12.739 3.420 -1.082 1.00 0.00 C ATOM 521 C VAL A 29 13.142 4.873 -0.872 1.00 0.00 C ATOM 522 O VAL A 29 13.305 5.619 -1.835 1.00 0.00 O ATOM 523 CB VAL A 29 11.264 3.316 -1.459 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.986 4.197 -2.673 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.927 1.866 -1.794 1.00 0.00 C ATOM 0 H VAL A 29 12.211 2.058 0.408 1.00 0.00 H new ATOM 0 HA VAL A 29 13.337 3.012 -1.897 1.00 0.00 H new ATOM 0 HB VAL A 29 10.650 3.648 -0.622 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.932 4.123 -2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.227 5.233 -2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.599 3.866 -3.511 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.874 1.790 -2.063 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.541 1.534 -2.631 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.126 1.237 -0.927 1.00 0.00 H new ATOM 535 N GLN A 30 13.301 5.273 0.391 1.00 0.00 N ATOM 536 CA GLN A 30 13.682 6.632 0.719 1.00 0.00 C ATOM 537 C GLN A 30 15.184 6.704 0.960 1.00 0.00 C ATOM 538 O GLN A 30 15.839 7.650 0.528 1.00 0.00 O ATOM 539 CB GLN A 30 12.914 7.089 1.956 1.00 0.00 C ATOM 540 CG GLN A 30 13.792 6.920 3.193 1.00 0.00 C ATOM 541 CD GLN A 30 12.992 7.163 4.464 1.00 0.00 C ATOM 542 OE1 GLN A 30 11.896 7.717 4.414 1.00 0.00 O ATOM 543 NE2 GLN A 30 13.543 6.746 5.607 1.00 0.00 N ATOM 0 H GLN A 30 13.169 4.666 1.200 1.00 0.00 H new ATOM 0 HA GLN A 30 13.436 7.293 -0.112 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.617 8.132 1.848 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.999 6.507 2.064 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.213 5.915 3.210 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.630 7.616 3.147 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.456 6.291 5.597 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.051 6.883 6.490 1.00 0.00 H new ATOM 552 N ARG A 31 15.728 5.700 1.651 1.00 0.00 N ATOM 553 CA ARG A 31 17.146 5.655 1.946 1.00 0.00 C ATOM 554 C ARG A 31 17.701 7.069 2.030 1.00 0.00 C ATOM 555 O ARG A 31 18.245 7.584 1.055 1.00 0.00 O ATOM 556 CB ARG A 31 17.864 4.856 0.861 1.00 0.00 C ATOM 557 CG ARG A 31 19.373 4.981 1.053 1.00 0.00 C ATOM 558 CD ARG A 31 19.993 5.614 -0.190 1.00 0.00 C ATOM 559 NE ARG A 31 21.403 5.933 0.031 1.00 0.00 N ATOM 560 CZ ARG A 31 22.245 6.231 -0.967 1.00 0.00 C ATOM 561 NH1 ARG A 31 21.805 6.245 -2.233 1.00 0.00 N ATOM 562 NH2 ARG A 31 23.528 6.514 -0.701 1.00 0.00 N ATOM 0 H ARG A 31 15.198 4.908 2.014 1.00 0.00 H new ATOM 0 HA ARG A 31 17.307 5.166 2.907 1.00 0.00 H new ATOM 0 HB2 ARG A 31 17.566 3.809 0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 31 17.580 5.224 -0.125 1.00 0.00 H new ATOM 0 HG2 ARG A 31 19.590 5.590 1.931 1.00 0.00 H new ATOM 0 HG3 ARG A 31 19.810 3.999 1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 31 19.899 4.932 -1.035 1.00 0.00 H new ATOM 0 HD3 ARG A 31 19.448 6.521 -0.451 1.00 0.00 H new ATOM 0 HE ARG A 31 21.761 5.928 0.986 1.00 0.00 H new ATOM 0 HH11 ARG A 31 20.829 6.029 -2.436 1.00 0.00 H new ATOM 0 HH12 ARG A 31 22.446 6.472 -2.993 1.00 0.00 H new ATOM 0 HH21 ARG A 31 23.864 6.502 0.262 1.00 0.00 H new ATOM 0 HH22 ARG A 31 24.169 6.741 -1.462 1.00 0.00 H new ATOM 576 N GLY A 32 17.563 7.699 3.199 1.00 0.00 N ATOM 577 CA GLY A 32 18.052 9.049 3.398 1.00 0.00 C ATOM 578 C GLY A 32 17.502 9.622 4.697 1.00 0.00 C ATOM 579 O GLY A 32 17.567 10.829 4.922 1.00 0.00 O ATOM 0 H GLY A 32 17.115 7.288 4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 32 19.142 9.048 3.425 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.754 9.679 2.560 1.00 0.00 H new TER 583 GLY A 32