USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 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 32 HIS : no HE2:sc= 0.187 K(o=0.19,f=-1.9) USER MOD Set 1.2: B 117 TYR OH : rot 24:sc= 0.00538 USER MOD Single : A 15 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0747) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.444 F(o=-1.1,f=-0.44) USER MOD Single : A 33 ASN : amide:sc= 1.02 K(o=1,f=-0.37) USER MOD Single : A 34 THR OG1 : rot -62:sc= 1.28 USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0.938 (180deg=0.911) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 36:sc= 0.604 USER MOD Single : A 38 THR OG1 : rot -111:sc= 1.21 USER MOD Single : B 118 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N PRO A 14 7.940 -0.928 3.729 1.00 15.00 N ATOM 41 CA PRO A 14 7.722 -0.662 5.158 1.00 15.00 C ATOM 42 C PRO A 14 7.035 -1.807 5.902 1.00 15.00 C ATOM 43 O PRO A 14 6.015 -2.330 5.453 1.00 15.00 O ATOM 44 CB PRO A 14 6.801 0.550 5.121 1.00 15.00 C ATOM 45 CG PRO A 14 7.236 1.310 3.922 1.00 15.00 C ATOM 46 CD PRO A 14 7.712 0.288 2.922 1.00 15.00 C ATOM 0 HA PRO A 14 8.664 -0.523 5.688 1.00 15.00 H new ATOM 0 HB2 PRO A 14 5.755 0.252 5.044 1.00 15.00 H new ATOM 0 HB3 PRO A 14 6.896 1.149 6.027 1.00 15.00 H new ATOM 0 HG2 PRO A 14 6.413 1.898 3.515 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.034 2.009 4.173 1.00 15.00 H new ATOM 0 HD2 PRO A 14 6.969 0.116 2.144 1.00 15.00 H new ATOM 0 HD3 PRO A 14 8.626 0.613 2.424 1.00 15.00 H new ATOM 54 N LYS A 15 7.597 -2.172 7.046 1.00 15.00 N ATOM 55 CA LYS A 15 7.016 -3.200 7.902 1.00 15.00 C ATOM 56 C LYS A 15 5.626 -2.780 8.383 1.00 15.00 C ATOM 57 O LYS A 15 5.457 -1.736 9.016 1.00 15.00 O ATOM 58 CB LYS A 15 7.940 -3.522 9.098 1.00 15.00 C ATOM 59 CG LYS A 15 8.279 -2.350 10.023 1.00 15.00 C ATOM 60 CD LYS A 15 9.205 -1.340 9.359 1.00 15.00 C ATOM 61 CE LYS A 15 9.768 -0.334 10.353 1.00 15.00 C ATOM 62 NZ LYS A 15 8.708 0.328 11.157 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.462 -1.768 7.406 1.00 15.00 H new ATOM 0 HA LYS A 15 6.913 -4.110 7.310 1.00 15.00 H new ATOM 0 HB2 LYS A 15 7.470 -4.304 9.694 1.00 15.00 H new ATOM 0 HB3 LYS A 15 8.872 -3.934 8.710 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.359 -1.851 10.326 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.750 -2.730 10.930 1.00 15.00 H new ATOM 0 HD2 LYS A 15 10.026 -1.867 8.874 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.661 -0.810 8.577 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.464 -0.840 11.022 1.00 15.00 H new ATOM 0 HE3 LYS A 15 10.337 0.424 9.815 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 9.121 1.118 11.693 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 7.967 0.690 10.524 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 8.293 -0.360 11.818 1.00 15.00 H new ATOM 76 N GLY A 16 4.638 -3.599 8.064 1.00 15.00 N ATOM 77 CA GLY A 16 3.263 -3.270 8.372 1.00 15.00 C ATOM 78 C GLY A 16 2.442 -3.127 7.110 1.00 15.00 C ATOM 79 O GLY A 16 1.208 -3.184 7.141 1.00 15.00 O ATOM 0 H GLY A 16 4.765 -4.495 7.593 1.00 15.00 H new ATOM 0 HA2 GLY A 16 2.833 -4.047 9.004 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.227 -2.341 8.941 1.00 15.00 H new ATOM 83 N TRP A 17 3.139 -2.948 5.992 1.00 15.00 N ATOM 84 CA TRP A 17 2.497 -2.802 4.696 1.00 15.00 C ATOM 85 C TRP A 17 2.594 -4.099 3.900 1.00 15.00 C ATOM 86 O TRP A 17 3.649 -4.729 3.829 1.00 15.00 O ATOM 87 CB TRP A 17 3.135 -1.660 3.892 1.00 15.00 C ATOM 88 CG TRP A 17 2.922 -0.294 4.471 1.00 15.00 C ATOM 89 CD1 TRP A 17 3.550 0.229 5.563 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.042 0.736 3.982 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.129 1.515 5.782 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.210 1.854 4.825 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.132 0.837 2.912 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.512 3.043 4.637 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.447 2.015 2.735 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.642 3.108 3.585 1.00 15.00 C ATOM 0 H TRP A 17 4.157 -2.901 5.961 1.00 15.00 H new ATOM 0 HA TRP A 17 1.447 -2.566 4.872 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.207 -1.844 3.813 1.00 15.00 H new ATOM 0 HB3 TRP A 17 2.733 -1.678 2.879 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.275 -0.295 6.168 1.00 15.00 H new ATOM 0 HE1 TRP A 17 3.449 2.122 6.537 1.00 15.00 H new ATOM 0 HE3 TRP A 17 0.975 0.004 2.243 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 1.653 3.885 5.299 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.258 2.099 1.921 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.094 4.022 3.407 1.00 15.00 H new ATOM 107 N GLU A 18 1.477 -4.478 3.311 1.00 15.00 N ATOM 108 CA GLU A 18 1.400 -5.617 2.415 1.00 15.00 C ATOM 109 C GLU A 18 1.366 -5.132 0.975 1.00 15.00 C ATOM 110 O GLU A 18 0.854 -4.046 0.699 1.00 15.00 O ATOM 111 CB GLU A 18 0.131 -6.423 2.707 1.00 15.00 C ATOM 112 CG GLU A 18 0.269 -7.395 3.864 1.00 15.00 C ATOM 113 CD GLU A 18 1.345 -8.431 3.627 1.00 15.00 C ATOM 114 OE1 GLU A 18 1.248 -9.176 2.631 1.00 15.00 O ATOM 115 OE2 GLU A 18 2.287 -8.509 4.439 1.00 15.00 O1- ATOM 0 H GLU A 18 0.586 -3.999 3.442 1.00 15.00 H new ATOM 0 HA GLU A 18 2.274 -6.250 2.568 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.684 -5.732 2.922 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.149 -6.978 1.811 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.498 -6.841 4.774 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.684 -7.897 4.028 1.00 15.00 H new ATOM 122 N VAL A 19 1.896 -5.920 0.057 1.00 15.00 N ATOM 123 CA VAL A 19 1.744 -5.607 -1.350 1.00 15.00 C ATOM 124 C VAL A 19 0.709 -6.540 -1.969 1.00 15.00 C ATOM 125 O VAL A 19 0.762 -7.762 -1.801 1.00 15.00 O ATOM 126 CB VAL A 19 3.084 -5.670 -2.129 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.560 -7.098 -2.340 1.00 15.00 C ATOM 128 CG2 VAL A 19 2.958 -4.949 -3.461 1.00 15.00 C ATOM 0 H VAL A 19 2.427 -6.768 0.256 1.00 15.00 H new ATOM 0 HA VAL A 19 1.400 -4.575 -1.424 1.00 15.00 H new ATOM 0 HB VAL A 19 3.835 -5.167 -1.521 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.501 -7.090 -2.890 1.00 15.00 H new ATOM 0 HG12 VAL A 19 3.708 -7.579 -1.373 1.00 15.00 H new ATOM 0 HG13 VAL A 19 2.812 -7.650 -2.909 1.00 15.00 H new ATOM 0 HG21 VAL A 19 3.907 -5.003 -3.995 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.178 -5.422 -4.058 1.00 15.00 H new ATOM 0 HG23 VAL A 19 2.698 -3.905 -3.286 1.00 15.00 H new ATOM 138 N ARG A 20 -0.271 -5.957 -2.627 1.00 15.00 N ATOM 139 CA ARG A 20 -1.304 -6.728 -3.288 1.00 15.00 C ATOM 140 C ARG A 20 -1.468 -6.223 -4.711 1.00 15.00 C ATOM 141 O ARG A 20 -1.534 -5.016 -4.945 1.00 15.00 O ATOM 142 CB ARG A 20 -2.624 -6.626 -2.515 1.00 15.00 C ATOM 143 CG ARG A 20 -3.734 -7.503 -3.076 1.00 15.00 C ATOM 144 CD ARG A 20 -5.006 -7.409 -2.246 1.00 15.00 C ATOM 145 NE ARG A 20 -4.810 -7.892 -0.880 1.00 15.00 N ATOM 146 CZ ARG A 20 -5.697 -7.739 0.104 1.00 15.00 C ATOM 147 NH1 ARG A 20 -6.846 -7.112 -0.116 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -5.424 -8.214 1.310 1.00 15.00 N ATOM 0 H ARG A 20 -0.374 -4.946 -2.719 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.015 -7.779 -3.315 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.447 -6.901 -1.475 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.957 -5.588 -2.518 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -3.948 -7.206 -4.103 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.397 -8.539 -3.108 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.344 -6.373 -2.218 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -5.794 -7.989 -2.725 1.00 15.00 H new ATOM 0 HE ARG A 20 -3.939 -8.377 -0.666 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -7.056 -6.743 -1.043 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -7.519 -6.999 0.642 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.540 -8.693 1.481 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -6.098 -8.101 2.067 1.00 15.00 H new ATOM 162 N HIS A 21 -1.526 -7.136 -5.658 1.00 15.00 N ATOM 163 CA HIS A 21 -1.616 -6.763 -7.055 1.00 15.00 C ATOM 164 C HIS A 21 -3.073 -6.627 -7.471 1.00 15.00 C ATOM 165 O HIS A 21 -3.832 -7.596 -7.442 1.00 15.00 O ATOM 166 CB HIS A 21 -0.905 -7.789 -7.930 1.00 15.00 C ATOM 167 CG HIS A 21 -0.321 -7.200 -9.173 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.960 -7.216 -10.395 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.855 -6.566 -9.376 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.202 -6.615 -11.292 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.904 -6.211 -10.698 1.00 15.00 N ATOM 0 H HIS A 21 -1.512 -8.141 -5.486 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.124 -5.799 -7.189 1.00 15.00 H new ATOM 0 HB2 HIS A 21 -0.111 -8.262 -7.352 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.610 -8.574 -8.204 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.615 -6.375 -8.633 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.446 -6.477 -12.335 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.672 -5.714 -11.150 1.00 15.00 H new ATOM 180 N ALA A 22 -3.456 -5.417 -7.841 1.00 15.00 N ATOM 181 CA ALA A 22 -4.825 -5.134 -8.240 1.00 15.00 C ATOM 182 C ALA A 22 -4.987 -5.296 -9.747 1.00 15.00 C ATOM 183 O ALA A 22 -3.999 -5.247 -10.486 1.00 15.00 O ATOM 184 CB ALA A 22 -5.212 -3.720 -7.820 1.00 15.00 C ATOM 0 H ALA A 22 -2.834 -4.609 -7.874 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.485 -5.845 -7.742 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.239 -3.519 -8.124 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.129 -3.626 -6.737 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.545 -3.003 -8.298 1.00 15.00 H new ATOM 190 N PRO A 23 -6.238 -5.468 -10.230 1.00 15.00 N ATOM 191 CA PRO A 23 -6.541 -5.532 -11.669 1.00 15.00 C ATOM 192 C PRO A 23 -6.183 -4.233 -12.400 1.00 15.00 C ATOM 193 O PRO A 23 -6.412 -4.093 -13.601 1.00 15.00 O ATOM 194 CB PRO A 23 -8.055 -5.770 -11.716 1.00 15.00 C ATOM 195 CG PRO A 23 -8.403 -6.305 -10.370 1.00 15.00 C ATOM 196 CD PRO A 23 -7.452 -5.650 -9.413 1.00 15.00 C ATOM 0 HA PRO A 23 -5.961 -6.310 -12.166 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.594 -4.846 -11.925 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -8.319 -6.477 -12.502 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.437 -6.075 -10.113 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.301 -7.390 -10.342 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.839 -4.699 -9.046 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.262 -6.275 -8.540 1.00 15.00 H new ATOM 204 N ASN A 24 -5.614 -3.293 -11.653 1.00 15.00 N ATOM 205 CA ASN A 24 -5.115 -2.038 -12.200 1.00 15.00 C ATOM 206 C ASN A 24 -3.847 -2.279 -13.013 1.00 15.00 C ATOM 207 O ASN A 24 -3.320 -1.369 -13.652 1.00 15.00 O ATOM 208 CB ASN A 24 -4.820 -1.056 -11.063 1.00 15.00 C ATOM 209 CG ASN A 24 -4.650 0.372 -11.549 1.00 15.00 C ATOM 210 OD1 ASN A 24 -5.466 0.775 -12.512 1.00 15.00 O flip ATOM 211 ND2 ASN A 24 -3.817 1.118 -11.035 1.00 15.00 N flip ATOM 0 H ASN A 24 -5.486 -3.382 -10.645 1.00 15.00 H new ATOM 0 HA ASN A 24 -5.877 -1.615 -12.854 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -5.632 -1.094 -10.337 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -3.914 -1.369 -10.545 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -3.207 0.769 -10.296 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -3.737 2.085 -11.348 1.00 15.00 H new ATOM 218 N GLY A 25 -3.373 -3.525 -12.994 1.00 15.00 N ATOM 219 CA GLY A 25 -2.071 -3.825 -13.546 1.00 15.00 C ATOM 220 C GLY A 25 -1.009 -3.215 -12.673 1.00 15.00 C ATOM 221 O GLY A 25 0.077 -2.860 -13.125 1.00 15.00 O ATOM 0 H GLY A 25 -3.870 -4.327 -12.606 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -1.930 -4.904 -13.610 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -1.994 -3.433 -14.560 1.00 15.00 H new ATOM 225 N ARG A 26 -1.344 -3.100 -11.400 1.00 15.00 N ATOM 226 CA ARG A 26 -0.551 -2.339 -10.469 1.00 15.00 C ATOM 227 C ARG A 26 -0.653 -2.926 -9.061 1.00 15.00 C ATOM 228 O ARG A 26 -1.738 -3.323 -8.635 1.00 15.00 O ATOM 229 CB ARG A 26 -1.044 -0.888 -10.469 1.00 15.00 C ATOM 230 CG ARG A 26 -0.329 -0.020 -9.465 1.00 15.00 C ATOM 231 CD ARG A 26 -0.436 1.448 -9.816 1.00 15.00 C ATOM 232 NE ARG A 26 0.392 2.249 -8.928 1.00 15.00 N ATOM 233 CZ ARG A 26 0.895 3.442 -9.249 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.546 4.029 -10.388 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.728 4.053 -8.418 1.00 15.00 N ATOM 0 H ARG A 26 -2.172 -3.532 -10.990 1.00 15.00 H new ATOM 0 HA ARG A 26 0.495 -2.377 -10.775 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.911 -0.466 -11.465 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.113 -0.874 -10.256 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.750 -0.189 -8.474 1.00 15.00 H new ATOM 0 HG3 ARG A 26 0.721 -0.307 -9.419 1.00 15.00 H new ATOM 0 HD2 ARG A 26 -0.126 1.604 -10.849 1.00 15.00 H new ATOM 0 HD3 ARG A 26 -1.475 1.770 -9.742 1.00 15.00 H new ATOM 0 HE ARG A 26 0.601 1.875 -8.002 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.108 3.568 -11.020 1.00 15.00 H new ATOM 0 HH12 ARG A 26 0.932 4.941 -10.631 1.00 15.00 H new ATOM 0 HH21 ARG A 26 1.983 3.611 -7.535 1.00 15.00 H new ATOM 0 HH22 ARG A 26 2.114 4.965 -8.662 1.00 15.00 H new ATOM 249 N PRO A 27 0.464 -2.985 -8.313 1.00 15.00 N ATOM 250 CA PRO A 27 0.446 -3.373 -6.913 1.00 15.00 C ATOM 251 C PRO A 27 0.249 -2.169 -6.000 1.00 15.00 C ATOM 252 O PRO A 27 0.981 -1.181 -6.091 1.00 15.00 O ATOM 253 CB PRO A 27 1.840 -3.971 -6.680 1.00 15.00 C ATOM 254 CG PRO A 27 2.662 -3.635 -7.889 1.00 15.00 C ATOM 255 CD PRO A 27 1.837 -2.732 -8.768 1.00 15.00 C ATOM 0 HA PRO A 27 -0.370 -4.061 -6.694 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.292 -3.558 -5.778 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.780 -5.050 -6.541 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.589 -3.141 -7.596 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.940 -4.542 -8.426 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.116 -1.685 -8.645 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.962 -2.973 -9.824 1.00 15.00 H new ATOM 263 N PHE A 28 -0.749 -2.247 -5.136 1.00 15.00 N ATOM 264 CA PHE A 28 -1.018 -1.176 -4.195 1.00 15.00 C ATOM 265 C PHE A 28 -0.513 -1.569 -2.805 1.00 15.00 C ATOM 266 O PHE A 28 -0.694 -2.706 -2.362 1.00 15.00 O ATOM 267 CB PHE A 28 -2.519 -0.814 -4.173 1.00 15.00 C ATOM 268 CG PHE A 28 -3.456 -1.917 -3.757 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.702 -2.996 -4.590 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.107 -1.861 -2.537 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.572 -4.002 -4.210 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.979 -2.861 -2.153 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.211 -3.933 -2.990 1.00 15.00 C ATOM 0 H PHE A 28 -1.386 -3.041 -5.068 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.482 -0.283 -4.517 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.659 0.030 -3.497 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.806 -0.476 -5.169 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.208 -3.053 -5.549 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.931 -1.025 -1.877 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.750 -4.840 -4.868 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.479 -2.804 -1.198 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.892 -4.716 -2.690 1.00 15.00 H new ATOM 283 N PHE A 29 0.115 -0.619 -2.129 1.00 15.00 N ATOM 284 CA PHE A 29 0.739 -0.850 -0.830 1.00 15.00 C ATOM 285 C PHE A 29 -0.263 -0.594 0.270 1.00 15.00 C ATOM 286 O PHE A 29 -0.982 0.411 0.228 1.00 15.00 O ATOM 287 CB PHE A 29 1.928 0.093 -0.672 1.00 15.00 C ATOM 288 CG PHE A 29 2.927 -0.061 -1.777 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.852 -1.089 -1.749 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.914 0.804 -2.861 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.754 -1.254 -2.780 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.813 0.641 -3.899 1.00 15.00 C ATOM 293 CZ PHE A 29 4.734 -0.390 -3.857 1.00 15.00 C ATOM 0 H PHE A 29 0.208 0.339 -2.466 1.00 15.00 H new ATOM 0 HA PHE A 29 1.080 -1.883 -0.767 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.571 1.123 -0.649 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.415 -0.097 0.284 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.868 -1.770 -0.911 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.197 1.611 -2.895 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.475 -2.058 -2.745 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.796 1.317 -4.741 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.437 -0.519 -4.666 1.00 15.00 H new ATOM 303 N ILE A 30 -0.320 -1.471 1.266 1.00 15.00 N ATOM 304 CA ILE A 30 -1.371 -1.346 2.255 1.00 15.00 C ATOM 305 C ILE A 30 -0.934 -1.558 3.705 1.00 15.00 C ATOM 306 O ILE A 30 -0.446 -2.617 4.080 1.00 15.00 O ATOM 307 CB ILE A 30 -2.543 -2.302 1.936 1.00 15.00 C ATOM 308 CG1 ILE A 30 -2.035 -3.725 1.691 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.336 -1.809 0.736 1.00 15.00 C ATOM 310 CD1 ILE A 30 -3.137 -4.738 1.455 1.00 15.00 C ATOM 0 H ILE A 30 0.326 -2.248 1.404 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.684 -0.304 2.182 1.00 15.00 H new ATOM 0 HB ILE A 30 -3.205 -2.317 2.802 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.369 -3.719 0.828 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.442 -4.041 2.549 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.155 -2.499 0.532 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.740 -0.819 0.949 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.682 -1.755 -0.135 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.698 -5.722 1.289 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.790 -4.775 2.327 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.717 -4.447 0.579 1.00 15.00 H new ATOM 322 N ASP A 31 -1.194 -0.545 4.526 1.00 15.00 N ATOM 323 CA ASP A 31 -0.881 -0.587 5.953 1.00 15.00 C ATOM 324 C ASP A 31 -2.049 -1.146 6.746 1.00 15.00 C ATOM 325 O ASP A 31 -3.172 -0.640 6.656 1.00 15.00 O ATOM 326 CB ASP A 31 -0.548 0.811 6.469 1.00 15.00 C ATOM 327 CG ASP A 31 -0.525 0.874 7.982 1.00 15.00 C ATOM 328 OD1 ASP A 31 0.303 0.177 8.596 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -1.363 1.592 8.565 1.00 15.00 O ATOM 0 H ASP A 31 -1.627 0.327 4.223 1.00 15.00 H new ATOM 0 HA ASP A 31 -0.017 -1.238 6.084 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.423 1.118 6.080 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -1.283 1.521 6.089 1.00 15.00 H new ATOM 334 N HIS A 32 -1.783 -2.171 7.541 1.00 15.00 N ATOM 335 CA HIS A 32 -2.826 -2.810 8.335 1.00 15.00 C ATOM 336 C HIS A 32 -3.000 -2.113 9.680 1.00 15.00 C ATOM 337 O HIS A 32 -4.005 -2.315 10.365 1.00 15.00 O ATOM 338 CB HIS A 32 -2.523 -4.298 8.558 1.00 15.00 C ATOM 339 CG HIS A 32 -2.617 -5.131 7.316 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.704 -5.924 7.021 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.751 -5.288 6.289 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.507 -6.529 5.868 1.00 15.00 C ATOM 343 NE2 HIS A 32 -2.327 -6.163 5.399 1.00 15.00 N ATOM 0 H HIS A 32 -0.855 -2.579 7.655 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.756 -2.724 7.773 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -1.520 -4.396 8.974 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -3.216 -4.692 9.301 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -4.534 -6.027 7.605 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.786 -4.814 6.187 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -4.194 -7.209 5.387 1.00 15.00 H new ATOM 352 N ASN A 33 -2.034 -1.276 10.050 1.00 15.00 N ATOM 353 CA ASN A 33 -2.040 -0.644 11.366 1.00 15.00 C ATOM 354 C ASN A 33 -3.113 0.430 11.455 1.00 15.00 C ATOM 355 O ASN A 33 -4.029 0.340 12.275 1.00 15.00 O ATOM 356 CB ASN A 33 -0.677 -0.018 11.695 1.00 15.00 C ATOM 357 CG ASN A 33 0.450 -1.032 11.748 1.00 15.00 C ATOM 358 OD1 ASN A 33 0.679 -1.670 12.777 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.173 -1.172 10.649 1.00 15.00 N ATOM 0 H ASN A 33 -1.241 -1.021 9.461 1.00 15.00 H new ATOM 0 HA ASN A 33 -2.255 -1.429 12.091 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -0.442 0.738 10.946 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -0.742 0.494 12.655 1.00 15.00 H new ATOM 0 HD21 ASN A 33 1.954 -1.828 10.632 1.00 15.00 H new ATOM 0 HD22 ASN A 33 0.949 -0.624 9.818 1.00 15.00 H new ATOM 366 N THR A 34 -2.999 1.430 10.598 1.00 15.00 N ATOM 367 CA THR A 34 -3.879 2.584 10.642 1.00 15.00 C ATOM 368 C THR A 34 -4.934 2.516 9.543 1.00 15.00 C ATOM 369 O THR A 34 -5.739 3.434 9.389 1.00 15.00 O ATOM 370 CB THR A 34 -3.073 3.887 10.488 1.00 15.00 C ATOM 371 OG1 THR A 34 -2.408 3.913 9.214 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.047 4.028 11.604 1.00 15.00 C ATOM 0 H THR A 34 -2.299 1.465 9.857 1.00 15.00 H new ATOM 0 HA THR A 34 -4.378 2.576 11.611 1.00 15.00 H new ATOM 0 HB THR A 34 -3.770 4.723 10.549 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.768 3.172 9.164 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.491 4.956 11.472 1.00 15.00 H new ATOM 0 HG22 THR A 34 -2.557 4.044 12.567 1.00 15.00 H new ATOM 0 HG23 THR A 34 -1.357 3.185 11.573 1.00 15.00 H new ATOM 380 N LYS A 35 -4.917 1.418 8.785 1.00 15.00 N ATOM 381 CA LYS A 35 -5.846 1.210 7.681 1.00 15.00 C ATOM 382 C LYS A 35 -5.692 2.307 6.620 1.00 15.00 C ATOM 383 O LYS A 35 -6.483 3.247 6.561 1.00 15.00 O ATOM 384 CB LYS A 35 -7.299 1.147 8.184 1.00 15.00 C ATOM 385 CG LYS A 35 -7.551 0.083 9.250 1.00 15.00 C ATOM 386 CD LYS A 35 -7.181 -1.307 8.760 1.00 15.00 C ATOM 387 CE LYS A 35 -7.547 -2.388 9.767 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.820 -2.236 11.053 1.00 15.00 N1+ ATOM 0 H LYS A 35 -4.259 0.651 8.922 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.604 0.252 7.221 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.573 2.121 8.588 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.957 0.957 7.336 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.972 0.319 10.143 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -8.602 0.099 9.538 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -7.689 -1.505 7.816 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -6.110 -1.347 8.560 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.620 -2.357 9.954 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -7.325 -3.367 9.341 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -7.039 -3.042 11.673 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -5.796 -2.207 10.872 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -7.115 -1.353 11.516 1.00 15.00 H new ATOM 402 N THR A 36 -4.636 2.203 5.820 1.00 15.00 N ATOM 403 CA THR A 36 -4.363 3.181 4.773 1.00 15.00 C ATOM 404 C THR A 36 -3.633 2.524 3.595 1.00 15.00 C ATOM 405 O THR A 36 -2.917 1.534 3.775 1.00 15.00 O ATOM 406 CB THR A 36 -3.552 4.380 5.319 1.00 15.00 C ATOM 407 OG1 THR A 36 -3.488 5.424 4.339 1.00 15.00 O ATOM 408 CG2 THR A 36 -2.144 3.967 5.721 1.00 15.00 C ATOM 0 H THR A 36 -3.953 1.448 5.877 1.00 15.00 H new ATOM 0 HA THR A 36 -5.320 3.562 4.417 1.00 15.00 H new ATOM 0 HB THR A 36 -4.065 4.746 6.208 1.00 15.00 H new ATOM 0 HG1 THR A 36 -2.974 6.178 4.697 1.00 15.00 H new ATOM 0 HG21 THR A 36 -1.604 4.835 6.100 1.00 15.00 H new ATOM 0 HG22 THR A 36 -2.196 3.205 6.498 1.00 15.00 H new ATOM 0 HG23 THR A 36 -1.621 3.565 4.853 1.00 15.00 H new ATOM 416 N THR A 37 -3.842 3.049 2.393 1.00 15.00 N ATOM 417 CA THR A 37 -3.249 2.469 1.195 1.00 15.00 C ATOM 418 C THR A 37 -2.636 3.547 0.298 1.00 15.00 C ATOM 419 O THR A 37 -3.087 4.694 0.284 1.00 15.00 O ATOM 420 CB THR A 37 -4.292 1.656 0.394 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.679 1.052 -0.751 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.454 2.533 -0.048 1.00 15.00 C ATOM 0 H THR A 37 -4.417 3.874 2.223 1.00 15.00 H new ATOM 0 HA THR A 37 -2.456 1.797 1.523 1.00 15.00 H new ATOM 0 HB THR A 37 -4.680 0.876 1.049 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.764 0.782 -0.528 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.170 1.933 -0.609 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.944 2.957 0.829 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.082 3.339 -0.681 1.00 15.00 H new ATOM 430 N THR A 38 -1.594 3.169 -0.432 1.00 15.00 N ATOM 431 CA THR A 38 -0.933 4.064 -1.370 1.00 15.00 C ATOM 432 C THR A 38 -0.426 3.291 -2.579 1.00 15.00 C ATOM 433 O THR A 38 0.016 2.152 -2.457 1.00 15.00 O ATOM 434 CB THR A 38 0.237 4.825 -0.702 1.00 15.00 C ATOM 435 OG1 THR A 38 0.952 5.610 -1.671 1.00 15.00 O ATOM 436 CG2 THR A 38 1.195 3.862 -0.017 1.00 15.00 C ATOM 0 H THR A 38 -1.185 2.235 -0.390 1.00 15.00 H new ATOM 0 HA THR A 38 -1.670 4.797 -1.697 1.00 15.00 H new ATOM 0 HB THR A 38 -0.189 5.489 0.050 1.00 15.00 H new ATOM 0 HG1 THR A 38 1.842 5.224 -1.813 1.00 15.00 H new ATOM 0 HG21 THR A 38 2.008 4.424 0.444 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.661 3.301 0.750 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.604 3.170 -0.753 1.00 15.00 H new ATOM 444 N TRP A 39 -0.511 3.905 -3.751 1.00 15.00 N ATOM 445 CA TRP A 39 -0.016 3.282 -4.970 1.00 15.00 C ATOM 446 C TRP A 39 1.465 3.588 -5.150 1.00 15.00 C ATOM 447 O TRP A 39 2.145 2.973 -5.972 1.00 15.00 O ATOM 448 CB TRP A 39 -0.802 3.769 -6.191 1.00 15.00 C ATOM 449 CG TRP A 39 -2.262 3.447 -6.132 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.243 4.220 -5.578 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.912 2.276 -6.647 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.459 3.601 -5.710 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.286 2.410 -6.363 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.473 1.124 -7.321 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.221 1.445 -6.724 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.408 0.168 -7.677 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.766 0.334 -7.379 1.00 15.00 C ATOM 0 H TRP A 39 -0.917 4.831 -3.883 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.152 2.204 -4.881 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.680 4.848 -6.284 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.376 3.321 -7.089 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.084 5.178 -5.105 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.350 3.969 -5.375 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.428 0.987 -7.556 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.269 1.569 -6.495 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.084 -0.723 -8.194 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.469 -0.431 -7.673 1.00 15.00 H new ATOM 468 N GLU A 40 1.945 4.561 -4.388 1.00 15.00 N ATOM 469 CA GLU A 40 3.345 4.959 -4.421 1.00 15.00 C ATOM 470 C GLU A 40 4.058 4.434 -3.181 1.00 15.00 C ATOM 471 O GLU A 40 3.512 4.494 -2.080 1.00 15.00 O ATOM 472 CB GLU A 40 3.459 6.485 -4.478 1.00 15.00 C ATOM 473 CG GLU A 40 2.890 7.100 -5.748 1.00 15.00 C ATOM 474 CD GLU A 40 3.631 6.659 -6.995 1.00 15.00 C ATOM 475 OE1 GLU A 40 4.877 6.641 -6.977 1.00 15.00 O ATOM 476 OE2 GLU A 40 2.972 6.356 -8.010 1.00 15.00 O1- ATOM 0 H GLU A 40 1.376 5.095 -3.731 1.00 15.00 H new ATOM 0 HA GLU A 40 3.812 4.537 -5.311 1.00 15.00 H new ATOM 0 HB2 GLU A 40 2.943 6.910 -3.617 1.00 15.00 H new ATOM 0 HB3 GLU A 40 4.509 6.764 -4.390 1.00 15.00 H new ATOM 0 HG2 GLU A 40 1.839 6.827 -5.839 1.00 15.00 H new ATOM 0 HG3 GLU A 40 2.932 8.186 -5.671 1.00 15.00 H new ATOM 483 N ASP A 41 5.277 3.934 -3.373 1.00 15.00 N ATOM 484 CA ASP A 41 6.078 3.362 -2.288 1.00 15.00 C ATOM 485 C ASP A 41 6.211 4.319 -1.110 1.00 15.00 C ATOM 486 O ASP A 41 6.812 5.383 -1.238 1.00 15.00 O ATOM 487 CB ASP A 41 7.489 3.028 -2.782 1.00 15.00 C ATOM 488 CG ASP A 41 7.527 1.963 -3.855 1.00 15.00 C ATOM 489 OD1 ASP A 41 7.208 2.277 -5.021 1.00 15.00 O ATOM 490 OD2 ASP A 41 7.923 0.822 -3.539 1.00 15.00 O1- ATOM 0 H ASP A 41 5.738 3.913 -4.282 1.00 15.00 H new ATOM 0 HA ASP A 41 5.558 2.461 -1.962 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.952 3.936 -3.168 1.00 15.00 H new ATOM 0 HB3 ASP A 41 8.091 2.698 -1.935 1.00 15.00 H new ATOM 495 N PRO A 42 5.665 3.963 0.064 1.00 15.00 N ATOM 496 CA PRO A 42 5.867 4.756 1.274 1.00 15.00 C ATOM 497 C PRO A 42 7.292 4.639 1.803 1.00 15.00 C ATOM 498 O PRO A 42 7.697 5.389 2.680 1.00 15.00 O ATOM 499 CB PRO A 42 4.869 4.177 2.271 1.00 15.00 C ATOM 500 CG PRO A 42 4.602 2.796 1.790 1.00 15.00 C ATOM 501 CD PRO A 42 4.770 2.815 0.297 1.00 15.00 C ATOM 0 HA PRO A 42 5.716 5.820 1.090 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.279 4.171 3.281 1.00 15.00 H new ATOM 0 HB3 PRO A 42 3.954 4.768 2.302 1.00 15.00 H new ATOM 0 HG2 PRO A 42 5.292 2.087 2.247 1.00 15.00 H new ATOM 0 HG3 PRO A 42 3.595 2.480 2.061 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.206 1.886 -0.069 1.00 15.00 H new ATOM 0 HD3 PRO A 42 3.815 2.941 -0.212 1.00 15.00 H new ATOM 618 N PRO B 114 -7.749 4.749 -5.022 1.00 15.00 N ATOM 619 CA PRO B 114 -7.384 4.116 -3.751 1.00 15.00 C ATOM 620 C PRO B 114 -8.559 3.361 -3.129 1.00 15.00 C ATOM 621 O PRO B 114 -9.625 3.934 -2.887 1.00 15.00 O ATOM 622 CB PRO B 114 -6.967 5.293 -2.865 1.00 15.00 C ATOM 623 CG PRO B 114 -7.647 6.478 -3.456 1.00 15.00 C ATOM 624 CD PRO B 114 -7.715 6.220 -4.935 1.00 15.00 C ATOM 0 HA PRO B 114 -6.598 3.371 -3.876 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.274 5.137 -1.831 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -5.884 5.420 -2.861 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -8.645 6.606 -3.036 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -7.093 7.392 -3.244 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.602 6.670 -5.381 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -6.851 6.634 -5.456 1.00 15.00 H new ATOM 632 N PRO B 115 -8.377 2.060 -2.876 1.00 15.00 N ATOM 633 CA PRO B 115 -9.421 1.211 -2.295 1.00 15.00 C ATOM 634 C PRO B 115 -9.713 1.568 -0.839 1.00 15.00 C ATOM 635 O PRO B 115 -8.788 1.754 -0.043 1.00 15.00 O ATOM 636 CB PRO B 115 -8.818 -0.196 -2.388 1.00 15.00 C ATOM 637 CG PRO B 115 -7.346 0.020 -2.404 1.00 15.00 C ATOM 638 CD PRO B 115 -7.132 1.313 -3.135 1.00 15.00 C ATOM 0 HA PRO B 115 -10.374 1.320 -2.812 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -9.118 -0.811 -1.540 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.152 -0.710 -3.289 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.947 0.073 -1.391 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -6.835 -0.802 -2.905 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.258 1.846 -2.761 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.975 1.151 -4.201 1.00 15.00 H new ATOM 646 N GLU B 116 -10.997 1.676 -0.499 1.00 15.00 N ATOM 647 CA GLU B 116 -11.402 1.882 0.888 1.00 15.00 C ATOM 648 C GLU B 116 -10.841 0.754 1.749 1.00 15.00 C ATOM 649 O GLU B 116 -11.102 -0.425 1.501 1.00 15.00 O ATOM 650 CB GLU B 116 -12.928 1.953 1.006 1.00 15.00 C ATOM 651 CG GLU B 116 -13.656 0.795 0.343 1.00 15.00 C ATOM 652 CD GLU B 116 -15.137 0.793 0.648 1.00 15.00 C ATOM 653 OE1 GLU B 116 -15.895 1.501 -0.048 1.00 15.00 O ATOM 654 OE2 GLU B 116 -15.555 0.078 1.583 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.770 1.624 -1.162 1.00 15.00 H new ATOM 0 HA GLU B 116 -11.002 2.833 1.240 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -13.199 1.982 2.061 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.273 2.887 0.562 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -13.510 0.848 -0.736 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -13.218 -0.145 0.678 1.00 15.00 H new ATOM 661 N TYR B 117 -10.065 1.113 2.755 1.00 15.00 N ATOM 662 CA TYR B 117 -9.258 0.132 3.449 1.00 15.00 C ATOM 663 C TYR B 117 -9.929 -0.406 4.703 1.00 15.00 C ATOM 664 O TYR B 117 -10.290 0.346 5.609 1.00 15.00 O ATOM 665 CB TYR B 117 -7.900 0.720 3.823 1.00 15.00 C ATOM 666 CG TYR B 117 -6.884 -0.334 4.193 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.975 -1.039 5.385 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.836 -0.629 3.343 1.00 15.00 C ATOM 669 CE1 TYR B 117 -6.054 -2.008 5.714 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.912 -1.594 3.669 1.00 15.00 C ATOM 671 CZ TYR B 117 -5.022 -2.280 4.852 1.00 15.00 C ATOM 672 OH TYR B 117 -4.095 -3.243 5.167 1.00 15.00 O ATOM 0 H TYR B 117 -9.978 2.067 3.106 1.00 15.00 H new ATOM 0 HA TYR B 117 -9.130 -0.700 2.757 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.520 1.305 2.985 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -8.025 1.406 4.660 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.784 -0.823 6.068 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.741 -0.094 2.409 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.143 -2.550 6.644 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -4.099 -1.812 2.993 1.00 15.00 H new ATOM 0 HH TYR B 117 -4.486 -3.879 5.802 1.00 15.00 H new ATOM 682 N MET B 118 -10.080 -1.717 4.732 1.00 15.00 N ATOM 683 CA MET B 118 -10.355 -2.454 5.952 1.00 15.00 C ATOM 684 C MET B 118 -10.014 -3.908 5.713 1.00 15.00 C ATOM 685 O MET B 118 -10.871 -4.732 5.389 1.00 15.00 O ATOM 686 CB MET B 118 -11.795 -2.291 6.423 1.00 15.00 C ATOM 687 CG MET B 118 -12.105 -3.047 7.707 1.00 15.00 C ATOM 688 SD MET B 118 -10.998 -2.596 9.058 1.00 15.00 S ATOM 689 CE MET B 118 -11.633 -3.635 10.374 1.00 15.00 C ATOM 0 H MET B 118 -10.015 -2.306 3.902 1.00 15.00 H new ATOM 0 HA MET B 118 -9.738 -2.050 6.755 1.00 15.00 H new ATOM 0 HB2 MET B 118 -12.001 -1.232 6.576 1.00 15.00 H new ATOM 0 HB3 MET B 118 -12.467 -2.636 5.637 1.00 15.00 H new ATOM 0 HG2 MET B 118 -13.135 -2.847 8.003 1.00 15.00 H new ATOM 0 HG3 MET B 118 -12.029 -4.118 7.521 1.00 15.00 H new ATOM 0 HE1 MET B 118 -11.050 -3.471 11.281 1.00 15.00 H new ATOM 0 HE2 MET B 118 -12.677 -3.385 10.563 1.00 15.00 H new ATOM 0 HE3 MET B 118 -11.558 -4.682 10.079 1.00 15.00 H new ATOM 699 N GLU B 119 -8.731 -4.182 5.813 1.00 15.00 N ATOM 700 CA GLU B 119 -8.183 -5.468 5.421 1.00 15.00 C ATOM 701 C GLU B 119 -7.529 -6.168 6.597 1.00 15.00 C ATOM 702 O GLU B 119 -6.637 -5.617 7.248 1.00 15.00 O ATOM 703 CB GLU B 119 -7.150 -5.286 4.306 1.00 15.00 C ATOM 704 CG GLU B 119 -7.715 -4.675 3.034 1.00 15.00 C ATOM 705 CD GLU B 119 -8.810 -5.520 2.422 1.00 15.00 C ATOM 706 OE1 GLU B 119 -8.498 -6.586 1.856 1.00 15.00 O1- ATOM 707 OE2 GLU B 119 -9.987 -5.125 2.500 1.00 15.00 O ATOM 0 H GLU B 119 -8.038 -3.523 6.167 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.008 -6.083 5.062 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.342 -4.653 4.673 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -6.713 -6.256 4.068 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -8.107 -3.682 3.255 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -6.912 -4.546 2.309 1.00 15.00 H new ATOM 714 N ALA B 120 -7.975 -7.381 6.852 1.00 15.00 N ATOM 715 CA ALA B 120 -7.373 -8.229 7.856 1.00 15.00 C ATOM 716 C ALA B 120 -6.897 -9.513 7.195 1.00 15.00 C ATOM 717 O ALA B 120 -7.713 -10.448 7.053 1.00 15.00 O ATOM 718 CB ALA B 120 -8.363 -8.523 8.975 1.00 15.00 C ATOM 719 OXT ALA B 120 -5.724 -9.564 6.774 1.00 15.00 O ATOM 0 H ALA B 120 -8.766 -7.806 6.368 1.00 15.00 H new ATOM 0 HA ALA B 120 -6.520 -7.719 8.303 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -7.890 -9.163 9.720 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -8.672 -7.588 9.443 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -9.237 -9.029 8.564 1.00 15.00 H new