USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot -82:sc= 1.28! USER MOD Set 1.2: A 57 SER OG : rot -10:sc= 0.906 USER MOD Set 2.1: A 22 THR OG1 : rot -47:sc= 0.183 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.367 K(o=0.55,f=-2.5!) USER MOD Set 3.1: A 6 LYS NZ :NH3+ -132:sc= 0.0462 (180deg=-0.0118) USER MOD Set 3.2: A 12 THR OG1 : rot 170:sc= 0.0724 USER MOD Single : A 1 MET CE :methyl -154:sc= 0 (180deg=-0.695) USER MOD Single : A 1 MET N :NH3+ -179:sc= 1.23 (180deg=1.12) USER MOD Single : A 2 GLN : amide:sc= -0.22 K(o=-0.22,f=-2.9) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= 1.19 (180deg=0.402) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 150:sc= 2.48 (180deg=1.97) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.399 K(o=-0.4,f=-3.4!) USER MOD Single : A 41 GLN : amide:sc= 0.933 K(o=0.93,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 59 TYR OH : rot 90:sc= 0.555 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -110:sc= 0.261 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.0019) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.866 -6.814 -4.835 1.00 9.67 N ATOM 2 CA MET A 1 11.671 -7.326 -3.468 1.00 10.38 C ATOM 3 C MET A 1 10.272 -7.723 -3.271 1.00 9.62 C ATOM 4 O MET A 1 9.433 -7.580 -4.164 1.00 9.62 O ATOM 5 CB MET A 1 12.250 -6.290 -2.462 1.00 13.77 C ATOM 6 CG MET A 1 11.315 -5.103 -2.125 1.00 16.29 C ATOM 7 SD MET A 1 12.117 -3.833 -1.234 1.00 17.17 S ATOM 8 CE MET A 1 10.626 -2.956 -0.732 1.00 16.11 C ATOM 0 H1 MET A 1 12.864 -6.552 -4.969 1.00 9.67 H new ATOM 0 H2 MET A 1 11.607 -7.551 -5.522 1.00 9.67 H new ATOM 0 H3 MET A 1 11.266 -5.977 -4.981 1.00 9.67 H new ATOM 0 HA MET A 1 12.227 -8.246 -3.286 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.501 -6.808 -1.536 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.181 -5.894 -2.868 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.912 -4.691 -3.050 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.469 -5.468 -1.543 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.862 -1.906 -0.561 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.875 -3.036 -1.518 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.238 -3.395 0.187 1.00 16.11 H new ATOM 20 N GLN A 2 9.978 -8.249 -2.084 1.00 9.27 N ATOM 21 CA GLN A 2 8.681 -8.754 -1.679 1.00 9.07 C ATOM 22 C GLN A 2 8.222 -8.008 -0.479 1.00 8.72 C ATOM 23 O GLN A 2 9.055 -7.680 0.372 1.00 8.22 O ATOM 24 CB GLN A 2 8.649 -10.302 -1.315 1.00 14.46 C ATOM 25 CG GLN A 2 9.025 -11.260 -2.462 1.00 17.01 C ATOM 26 CD GLN A 2 8.032 -11.183 -3.623 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.446 -10.811 -4.756 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.783 -11.636 -3.417 1.00 19.49 N ATOM 0 H GLN A 2 10.677 -8.336 -1.346 1.00 9.27 H new ATOM 0 HA GLN A 2 8.034 -8.614 -2.545 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.330 -10.476 -0.482 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.648 -10.555 -0.967 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.024 -11.018 -2.823 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.062 -12.282 -2.084 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.493 -11.926 -2.483 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.125 -11.690 -4.195 1.00 19.49 H new ATOM 37 N ILE A 3 6.972 -7.576 -0.464 1.00 5.87 N ATOM 38 CA ILE A 3 6.360 -6.880 0.668 1.00 5.07 C ATOM 39 C ILE A 3 5.030 -7.440 1.042 1.00 4.01 C ATOM 40 O ILE A 3 4.320 -8.021 0.226 1.00 4.61 O ATOM 41 CB ILE A 3 6.278 -5.367 0.598 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.347 -4.846 -0.530 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.732 -4.764 0.487 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.123 -3.326 -0.638 1.00 10.83 C ATOM 0 H ILE A 3 6.337 -7.699 -1.252 1.00 5.87 H new ATOM 0 HA ILE A 3 7.089 -7.082 1.453 1.00 5.07 H new ATOM 0 HB ILE A 3 5.815 -5.022 1.523 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.749 -5.193 -1.482 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.373 -5.319 -0.404 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.672 -3.677 0.437 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.314 -5.055 1.361 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.215 -5.143 -0.414 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.452 -3.115 -1.471 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.680 -2.957 0.287 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.078 -2.829 -0.807 1.00 10.83 H new ATOM 56 N PHE A 4 4.588 -7.196 2.285 1.00 4.55 N ATOM 57 CA PHE A 4 3.407 -7.848 2.854 1.00 4.68 C ATOM 58 C PHE A 4 2.485 -6.682 3.154 1.00 5.30 C ATOM 59 O PHE A 4 2.919 -5.567 3.439 1.00 5.58 O ATOM 60 CB PHE A 4 3.819 -8.568 4.217 1.00 4.83 C ATOM 61 CG PHE A 4 4.942 -9.523 4.026 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.025 -10.560 3.108 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.101 -9.282 4.855 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.119 -11.347 3.007 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.181 -10.175 4.853 1.00 10.61 C ATOM 66 CZ PHE A 4 7.198 -11.198 3.905 1.00 8.90 C ATOM 0 H PHE A 4 5.042 -6.540 2.921 1.00 4.55 H new ATOM 0 HA PHE A 4 2.958 -8.598 2.202 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.104 -7.816 4.952 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.957 -9.098 4.622 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.187 -10.745 2.452 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.135 -8.404 5.483 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.168 -12.097 2.232 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.983 -10.073 5.570 1.00 10.61 H new ATOM 0 HZ PHE A 4 8.037 -11.876 3.858 1.00 8.90 H new ATOM 76 N VAL A 5 1.163 -6.868 3.009 1.00 4.44 N ATOM 77 CA VAL A 5 0.185 -5.834 3.319 1.00 3.87 C ATOM 78 C VAL A 5 -0.907 -6.526 4.148 1.00 4.93 C ATOM 79 O VAL A 5 -1.429 -7.576 3.805 1.00 6.84 O ATOM 80 CB VAL A 5 -0.394 -5.093 2.039 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.253 -3.883 2.415 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.789 -4.667 1.098 1.00 9.13 C ATOM 0 H VAL A 5 0.752 -7.739 2.674 1.00 4.44 H new ATOM 0 HA VAL A 5 0.656 -5.025 3.877 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.045 -5.789 1.510 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.628 -3.407 1.509 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.093 -4.210 3.027 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.650 -3.169 2.977 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.391 -4.159 0.220 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.457 -3.994 1.635 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.342 -5.553 0.785 1.00 9.13 H new ATOM 92 N LYS A 6 -1.259 -5.933 5.275 1.00 6.04 N ATOM 93 CA LYS A 6 -2.329 -6.303 6.176 1.00 6.12 C ATOM 94 C LYS A 6 -3.546 -5.478 6.101 1.00 6.57 C ATOM 95 O LYS A 6 -3.495 -4.244 6.029 1.00 5.76 O ATOM 96 CB LYS A 6 -1.793 -6.165 7.632 1.00 7.45 C ATOM 97 CG LYS A 6 -0.669 -7.204 7.889 1.00 11.12 C ATOM 98 CD LYS A 6 -0.362 -7.260 9.450 1.00 14.54 C ATOM 99 CE LYS A 6 0.706 -8.291 9.941 1.00 18.84 C ATOM 100 NZ LYS A 6 0.414 -9.620 9.411 1.00 20.55 N ATOM 0 H LYS A 6 -0.758 -5.110 5.609 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.616 -7.313 5.884 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.410 -5.157 7.793 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.606 -6.314 8.342 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.975 -8.187 7.530 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.231 -6.930 7.338 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.040 -6.267 9.765 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.297 -7.472 9.969 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.699 -7.975 9.621 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.717 -8.322 11.031 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.463 -10.319 10.180 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.540 -9.627 8.998 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.111 -9.862 8.678 1.00 20.55 H new ATOM 114 N THR A 7 -4.679 -6.250 6.022 1.00 7.41 N ATOM 115 CA THR A 7 -5.979 -5.617 5.628 1.00 7.48 C ATOM 116 C THR A 7 -6.985 -5.734 6.725 1.00 8.75 C ATOM 117 O THR A 7 -6.675 -6.163 7.861 1.00 8.58 O ATOM 118 CB THR A 7 -6.486 -6.031 4.265 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.097 -7.313 4.183 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.422 -5.891 3.122 1.00 9.17 C ATOM 0 H THR A 7 -4.720 -7.251 6.214 1.00 7.41 H new ATOM 0 HA THR A 7 -5.784 -4.553 5.496 1.00 7.48 H new ATOM 0 HB THR A 7 -7.280 -5.300 4.109 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.389 -7.478 3.262 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.861 -6.207 2.176 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.105 -4.851 3.046 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.560 -6.518 3.349 1.00 9.17 H new ATOM 128 N LEU A 8 -8.182 -5.304 6.508 1.00 9.84 N ATOM 129 CA LEU A 8 -9.212 -5.065 7.471 1.00 14.15 C ATOM 130 C LEU A 8 -9.749 -6.236 8.214 1.00 17.37 C ATOM 131 O LEU A 8 -10.069 -6.090 9.396 1.00 17.01 O ATOM 132 CB LEU A 8 -10.426 -4.362 6.772 1.00 16.63 C ATOM 133 CG LEU A 8 -10.124 -2.897 6.351 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.090 -2.210 5.398 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.970 -1.922 7.546 1.00 18.59 C ATOM 0 H LEU A 8 -8.497 -5.090 5.562 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.710 -4.453 8.220 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.711 -4.935 5.890 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -11.281 -4.370 7.448 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.189 -3.074 5.819 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.745 -1.195 5.199 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.136 -2.767 4.462 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.082 -2.174 5.849 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.761 -0.919 7.173 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.893 -1.908 8.126 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.148 -2.252 8.181 1.00 18.59 H new ATOM 147 N THR A 9 -10.032 -7.410 7.585 1.00 18.33 N ATOM 148 CA THR A 9 -10.422 -8.641 8.338 1.00 19.24 C ATOM 149 C THR A 9 -9.276 -9.474 8.770 1.00 19.48 C ATOM 150 O THR A 9 -9.480 -10.649 9.040 1.00 23.14 O ATOM 151 CB THR A 9 -11.341 -9.509 7.466 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.752 -9.810 6.207 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.633 -8.745 7.076 1.00 19.70 C ATOM 0 H THR A 9 -9.999 -7.532 6.573 1.00 18.33 H new ATOM 0 HA THR A 9 -10.926 -8.290 9.239 1.00 19.24 H new ATOM 0 HB THR A 9 -11.530 -10.400 8.065 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.366 -10.365 5.683 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.263 -9.386 6.459 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.176 -8.464 7.978 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.370 -7.848 6.516 1.00 19.70 H new ATOM 161 N GLY A 10 -8.081 -8.915 8.901 1.00 19.43 N ATOM 162 CA GLY A 10 -6.975 -9.601 9.620 1.00 18.74 C ATOM 163 C GLY A 10 -6.105 -10.370 8.691 1.00 17.62 C ATOM 164 O GLY A 10 -5.099 -10.951 9.062 1.00 19.74 O ATOM 0 H GLY A 10 -7.837 -7.997 8.529 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.375 -8.863 10.153 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.391 -10.274 10.369 1.00 18.74 H new ATOM 168 N LYS A 11 -6.547 -10.287 7.343 1.00 13.56 N ATOM 169 CA LYS A 11 -5.911 -10.863 6.184 1.00 11.91 C ATOM 170 C LYS A 11 -4.553 -10.317 5.754 1.00 10.18 C ATOM 171 O LYS A 11 -4.379 -9.098 5.662 1.00 9.10 O ATOM 172 CB LYS A 11 -6.867 -10.756 4.982 1.00 13.43 C ATOM 173 CG LYS A 11 -6.401 -11.472 3.661 1.00 16.69 C ATOM 174 CD LYS A 11 -7.454 -11.422 2.559 1.00 17.92 C ATOM 175 CE LYS A 11 -7.035 -12.304 1.384 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.972 -12.091 0.282 1.00 21.93 N ATOM 0 H LYS A 11 -7.398 -9.781 7.097 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.699 -11.883 6.504 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.833 -11.169 5.274 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.025 -9.700 4.762 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.484 -11.003 3.303 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.162 -12.512 3.882 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.415 -11.757 2.949 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.588 -10.394 2.221 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.020 -12.059 1.070 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.032 -13.353 1.681 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.541 -12.415 -0.607 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.845 -12.628 0.460 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.197 -11.078 0.209 1.00 21.93 H new ATOM 190 N THR A 12 -3.589 -11.185 5.427 1.00 9.63 N ATOM 191 CA THR A 12 -2.265 -10.754 5.008 1.00 9.85 C ATOM 192 C THR A 12 -2.043 -11.202 3.583 1.00 11.66 C ATOM 193 O THR A 12 -2.178 -12.372 3.179 1.00 12.33 O ATOM 194 CB THR A 12 -1.136 -11.225 5.972 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.352 -10.862 7.300 1.00 10.91 O ATOM 196 CG2 THR A 12 0.196 -10.608 5.489 1.00 9.63 C ATOM 0 H THR A 12 -3.710 -12.198 5.447 1.00 9.63 H new ATOM 0 HA THR A 12 -2.218 -9.666 5.052 1.00 9.85 H new ATOM 0 HB THR A 12 -1.116 -12.315 5.948 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.702 -11.319 7.874 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.004 -10.924 6.149 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.405 -10.944 4.473 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.120 -9.521 5.503 1.00 9.63 H new ATOM 204 N ILE A 13 -1.679 -10.253 2.710 1.00 10.42 N ATOM 205 CA ILE A 13 -1.386 -10.475 1.316 1.00 11.84 C ATOM 206 C ILE A 13 0.064 -10.073 1.041 1.00 10.55 C ATOM 207 O ILE A 13 0.676 -9.129 1.592 1.00 11.92 O ATOM 208 CB ILE A 13 -2.317 -9.840 0.345 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.256 -8.318 0.310 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.766 -10.301 0.768 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.052 -7.717 -0.817 1.00 16.46 C ATOM 0 H ILE A 13 -1.581 -9.275 2.982 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.536 -11.541 1.146 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.035 -10.153 -0.660 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.625 -7.924 1.257 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.216 -8.005 0.219 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.499 -9.865 0.089 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.830 -11.388 0.722 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.971 -9.968 1.786 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.966 -6.631 -0.784 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.668 -8.083 -1.769 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.099 -8.001 -0.715 1.00 16.46 H new ATOM 223 N THR A 14 0.773 -10.933 0.153 1.00 9.39 N ATOM 224 CA THR A 14 2.130 -10.723 -0.287 1.00 9.63 C ATOM 225 C THR A 14 2.140 -10.177 -1.631 1.00 11.20 C ATOM 226 O THR A 14 1.321 -10.510 -2.474 1.00 11.63 O ATOM 227 CB THR A 14 3.039 -11.978 -0.309 1.00 10.38 C ATOM 228 OG1 THR A 14 3.097 -12.678 0.905 1.00 16.30 O ATOM 229 CG2 THR A 14 4.515 -11.589 -0.477 1.00 11.66 C ATOM 0 H THR A 14 0.354 -11.776 -0.240 1.00 9.39 H new ATOM 0 HA THR A 14 2.539 -10.042 0.460 1.00 9.63 H new ATOM 0 HB THR A 14 2.604 -12.568 -1.115 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.688 -13.454 0.807 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.129 -12.489 -0.489 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.644 -11.049 -1.415 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.820 -10.952 0.353 1.00 11.66 H new ATOM 237 N LEU A 15 3.011 -9.166 -1.907 1.00 8.29 N ATOM 238 CA LEU A 15 3.223 -8.519 -3.200 1.00 9.03 C ATOM 239 C LEU A 15 4.683 -8.479 -3.650 1.00 8.59 C ATOM 240 O LEU A 15 5.569 -8.354 -2.814 1.00 7.79 O ATOM 241 CB LEU A 15 2.832 -6.979 -3.075 1.00 11.08 C ATOM 242 CG LEU A 15 1.458 -6.571 -2.552 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.469 -5.031 -2.561 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.267 -7.142 -3.329 1.00 15.27 C ATOM 0 H LEU A 15 3.609 -8.771 -1.181 1.00 8.29 H new ATOM 0 HA LEU A 15 2.627 -9.099 -3.905 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.575 -6.509 -2.430 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.944 -6.537 -4.065 1.00 11.08 H new ATOM 0 HG LEU A 15 1.306 -6.990 -1.557 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.512 -4.658 -2.197 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.269 -4.669 -1.915 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.634 -4.674 -3.578 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.662 -6.793 -2.878 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.315 -6.808 -4.366 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.300 -8.231 -3.296 1.00 15.27 H new ATOM 256 N GLU A 16 4.989 -8.618 -4.977 1.00 11.04 N ATOM 257 CA GLU A 16 6.287 -8.448 -5.546 1.00 11.50 C ATOM 258 C GLU A 16 6.419 -7.012 -6.050 1.00 10.13 C ATOM 259 O GLU A 16 5.584 -6.467 -6.824 1.00 9.83 O ATOM 260 CB GLU A 16 6.539 -9.326 -6.807 1.00 17.22 C ATOM 261 CG GLU A 16 7.941 -9.258 -7.487 1.00 23.33 C ATOM 262 CD GLU A 16 8.090 -10.268 -8.614 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.142 -10.541 -9.342 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.183 -10.868 -8.756 1.00 28.90 O ATOM 0 H GLU A 16 4.284 -8.861 -5.673 1.00 11.04 H new ATOM 0 HA GLU A 16 6.989 -8.721 -4.759 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.353 -10.364 -6.532 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.793 -9.056 -7.555 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.103 -8.254 -7.879 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.713 -9.436 -6.739 1.00 23.33 H new ATOM 271 N VAL A 17 7.431 -6.278 -5.553 1.00 8.99 N ATOM 272 CA VAL A 17 7.579 -4.836 -5.785 1.00 8.85 C ATOM 273 C VAL A 17 9.069 -4.487 -6.101 1.00 8.04 C ATOM 274 O VAL A 17 9.910 -5.348 -5.833 1.00 8.99 O ATOM 275 CB VAL A 17 7.144 -3.926 -4.612 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.633 -4.202 -4.460 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.916 -4.392 -3.363 1.00 10.54 C ATOM 0 H VAL A 17 8.172 -6.675 -4.976 1.00 8.99 H new ATOM 0 HA VAL A 17 6.909 -4.636 -6.622 1.00 8.85 H new ATOM 0 HB VAL A 17 7.339 -2.864 -4.762 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.233 -3.597 -3.646 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.121 -3.946 -5.388 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.476 -5.258 -4.239 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.636 -3.773 -2.510 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.671 -5.433 -3.151 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.987 -4.300 -3.542 1.00 10.54 H new ATOM 287 N GLU A 18 9.414 -3.286 -6.629 1.00 7.29 N ATOM 288 CA GLU A 18 10.788 -2.814 -6.505 1.00 7.08 C ATOM 289 C GLU A 18 10.815 -1.475 -5.764 1.00 6.45 C ATOM 290 O GLU A 18 9.784 -0.811 -5.642 1.00 5.28 O ATOM 291 CB GLU A 18 11.433 -2.472 -7.925 1.00 10.28 C ATOM 292 CG GLU A 18 11.489 -3.606 -8.883 1.00 12.65 C ATOM 293 CD GLU A 18 12.494 -4.656 -8.496 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.521 -4.333 -7.814 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.248 -5.854 -8.759 1.00 18.17 O ATOM 0 H GLU A 18 8.779 -2.659 -7.123 1.00 7.29 H new ATOM 0 HA GLU A 18 11.330 -3.610 -5.995 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.863 -1.661 -8.379 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.445 -2.101 -7.766 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.502 -4.064 -8.953 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.734 -3.225 -9.874 1.00 12.65 H new ATOM 302 N PRO A 19 11.949 -1.013 -5.085 1.00 7.24 N ATOM 303 CA PRO A 19 11.980 0.281 -4.284 1.00 7.07 C ATOM 304 C PRO A 19 11.425 1.546 -4.971 1.00 6.65 C ATOM 305 O PRO A 19 10.956 2.486 -4.322 1.00 6.37 O ATOM 306 CB PRO A 19 13.437 0.313 -3.928 1.00 7.61 C ATOM 307 CG PRO A 19 13.813 -1.093 -3.720 1.00 8.16 C ATOM 308 CD PRO A 19 13.104 -1.820 -4.893 1.00 7.49 C ATOM 0 HA PRO A 19 11.296 0.291 -3.435 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.027 0.765 -4.725 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.610 0.904 -3.029 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.894 -1.231 -3.754 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.474 -1.463 -2.752 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.728 -1.859 -5.786 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.846 -2.848 -4.640 1.00 7.49 H new ATOM 316 N SER A 20 11.527 1.505 -6.314 1.00 6.80 N ATOM 317 CA SER A 20 11.174 2.576 -7.236 1.00 6.28 C ATOM 318 C SER A 20 9.661 2.607 -7.512 1.00 8.45 C ATOM 319 O SER A 20 9.222 3.497 -8.187 1.00 7.26 O ATOM 320 CB SER A 20 11.904 2.416 -8.609 1.00 8.57 C ATOM 321 OG SER A 20 13.339 2.448 -8.423 1.00 11.13 O ATOM 0 H SER A 20 11.876 0.678 -6.798 1.00 6.80 H new ATOM 0 HA SER A 20 11.485 3.503 -6.754 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.612 1.475 -9.076 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.600 3.215 -9.285 1.00 8.57 H new ATOM 0 HG SER A 20 13.784 2.345 -9.290 1.00 11.13 H new ATOM 327 N ASP A 21 8.854 1.582 -7.095 1.00 7.50 N ATOM 328 CA ASP A 21 7.381 1.535 -7.071 1.00 7.70 C ATOM 329 C ASP A 21 6.811 2.559 -6.188 1.00 7.08 C ATOM 330 O ASP A 21 7.216 2.776 -5.059 1.00 8.11 O ATOM 331 CB ASP A 21 6.854 0.090 -6.823 1.00 11.00 C ATOM 332 CG ASP A 21 7.099 -0.775 -8.034 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.969 -0.290 -9.201 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.380 -2.011 -7.821 1.00 14.36 O ATOM 0 H ASP A 21 9.258 0.713 -6.745 1.00 7.50 H new ATOM 0 HA ASP A 21 7.017 1.799 -8.064 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.351 -0.341 -5.954 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.788 0.119 -6.599 1.00 11.00 H new ATOM 339 N THR A 22 5.895 3.314 -6.759 1.00 5.37 N ATOM 340 CA THR A 22 5.092 4.247 -6.008 1.00 6.01 C ATOM 341 C THR A 22 3.914 3.590 -5.401 1.00 8.01 C ATOM 342 O THR A 22 3.440 2.521 -5.823 1.00 8.11 O ATOM 343 CB THR A 22 4.636 5.559 -6.778 1.00 8.92 C ATOM 344 OG1 THR A 22 3.891 5.119 -7.941 1.00 10.22 O ATOM 345 CG2 THR A 22 5.781 6.383 -7.309 1.00 9.65 C ATOM 0 H THR A 22 5.689 3.295 -7.758 1.00 5.37 H new ATOM 0 HA THR A 22 5.777 4.592 -5.234 1.00 6.01 H new ATOM 0 HB THR A 22 4.075 6.173 -6.073 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.385 4.405 -8.395 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.390 7.262 -7.822 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.416 6.699 -6.482 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.366 5.785 -8.008 1.00 9.65 H new ATOM 353 N ILE A 23 3.396 4.271 -4.367 1.00 8.32 N ATOM 354 CA ILE A 23 2.236 3.851 -3.592 1.00 9.92 C ATOM 355 C ILE A 23 1.102 3.656 -4.490 1.00 10.01 C ATOM 356 O ILE A 23 0.328 2.725 -4.282 1.00 8.71 O ATOM 357 CB ILE A 23 1.872 4.720 -2.414 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.238 4.764 -1.558 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.736 4.137 -1.629 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.655 3.491 -0.814 1.00 12.30 C ATOM 0 H ILE A 23 3.790 5.154 -4.044 1.00 8.32 H new ATOM 0 HA ILE A 23 2.522 2.911 -3.121 1.00 9.92 H new ATOM 0 HB ILE A 23 1.523 5.711 -2.703 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.048 5.038 -2.234 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.149 5.566 -0.826 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.502 4.790 -0.788 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.140 4.044 -2.271 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.019 3.153 -1.256 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.590 3.669 -0.284 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.879 3.217 -0.099 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.793 2.680 -1.529 1.00 12.30 H new ATOM 372 N GLU A 24 0.897 4.471 -5.567 1.00 9.54 N ATOM 373 CA GLU A 24 -0.079 4.222 -6.584 1.00 11.81 C ATOM 374 C GLU A 24 0.049 2.852 -7.337 1.00 11.14 C ATOM 375 O GLU A 24 -0.901 2.057 -7.397 1.00 10.62 O ATOM 376 CB GLU A 24 0.128 5.331 -7.693 1.00 19.24 C ATOM 377 CG GLU A 24 -0.939 5.245 -8.678 1.00 27.76 C ATOM 378 CD GLU A 24 -0.833 6.408 -9.672 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.095 6.317 -10.557 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.600 7.374 -9.544 1.00 34.80 O ATOM 0 H GLU A 24 1.433 5.325 -5.723 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.044 4.220 -6.076 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.134 6.320 -7.235 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.095 5.198 -8.178 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.878 4.295 -9.210 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.908 5.270 -8.179 1.00 27.76 H new ATOM 387 N ASN A 25 1.298 2.453 -7.733 1.00 9.43 N ATOM 388 CA ASN A 25 1.707 1.153 -8.239 1.00 10.96 C ATOM 389 C ASN A 25 1.331 0.021 -7.295 1.00 9.68 C ATOM 390 O ASN A 25 0.721 -0.960 -7.745 1.00 9.33 O ATOM 391 CB ASN A 25 3.226 1.049 -8.582 1.00 16.78 C ATOM 392 CG ASN A 25 3.647 1.876 -9.796 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.466 2.841 -9.722 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.100 1.488 -10.913 1.00 24.70 N ATOM 0 H ASN A 25 2.086 3.100 -7.694 1.00 9.43 H new ATOM 0 HA ASN A 25 1.153 1.049 -9.172 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.806 1.371 -7.717 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.476 0.004 -8.763 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.325 1.968 -11.785 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.447 0.705 -10.916 1.00 24.70 H new ATOM 401 N VAL A 26 1.672 0.154 -6.052 1.00 6.52 N ATOM 402 CA VAL A 26 1.293 -0.708 -4.911 1.00 5.53 C ATOM 403 C VAL A 26 -0.201 -0.902 -4.772 1.00 4.42 C ATOM 404 O VAL A 26 -0.654 -2.017 -4.776 1.00 3.40 O ATOM 405 CB VAL A 26 1.828 -0.124 -3.680 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.427 -0.969 -2.466 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.380 -0.045 -3.641 1.00 8.12 C ATOM 0 H VAL A 26 2.272 0.923 -5.755 1.00 6.52 H new ATOM 0 HA VAL A 26 1.716 -1.695 -5.098 1.00 5.53 H new ATOM 0 HB VAL A 26 1.412 0.883 -3.653 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.833 -0.520 -1.560 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.340 -1.010 -2.395 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.822 -1.979 -2.579 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.698 0.399 -2.698 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.798 -1.048 -3.729 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.734 0.570 -4.469 1.00 8.12 H new ATOM 417 N LYS A 27 -0.989 0.217 -4.827 1.00 2.64 N ATOM 418 CA LYS A 27 -2.433 0.026 -4.799 1.00 4.14 C ATOM 419 C LYS A 27 -2.986 -0.764 -6.014 1.00 5.58 C ATOM 420 O LYS A 27 -3.967 -1.524 -5.854 1.00 4.11 O ATOM 421 CB LYS A 27 -3.157 1.382 -4.740 1.00 3.97 C ATOM 422 CG LYS A 27 -2.849 2.229 -3.511 1.00 7.45 C ATOM 423 CD LYS A 27 -3.632 3.541 -3.455 1.00 9.02 C ATOM 424 CE LYS A 27 -3.613 4.304 -2.155 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.435 5.503 -2.325 1.00 15.47 N ATOM 0 H LYS A 27 -0.660 1.181 -4.886 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.625 -0.564 -3.903 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.896 1.954 -5.630 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.232 1.204 -4.779 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.068 1.647 -2.616 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.782 2.452 -3.493 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.247 4.197 -4.236 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.671 3.324 -3.704 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -4.001 3.687 -1.345 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.592 4.576 -1.887 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.859 5.766 -1.412 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.842 6.285 -2.669 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.189 5.312 -3.015 1.00 15.47 H new ATOM 439 N ALA A 28 -2.484 -0.545 -7.234 1.00 6.61 N ATOM 440 CA ALA A 28 -2.836 -1.136 -8.510 1.00 7.74 C ATOM 441 C ALA A 28 -2.590 -2.651 -8.537 1.00 9.17 C ATOM 442 O ALA A 28 -3.368 -3.470 -8.954 1.00 11.45 O ATOM 443 CB ALA A 28 -2.170 -0.396 -9.666 1.00 7.68 C ATOM 0 H ALA A 28 -1.732 0.134 -7.353 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.911 -1.015 -8.644 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.454 -0.863 -10.609 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.493 0.645 -9.666 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.087 -0.440 -9.551 1.00 7.68 H new ATOM 449 N LYS A 29 -1.419 -3.085 -7.955 1.00 8.96 N ATOM 450 CA LYS A 29 -1.026 -4.486 -7.679 1.00 7.90 C ATOM 451 C LYS A 29 -2.011 -5.163 -6.710 1.00 6.92 C ATOM 452 O LYS A 29 -2.402 -6.295 -6.900 1.00 6.87 O ATOM 453 CB LYS A 29 0.398 -4.481 -7.020 1.00 10.28 C ATOM 454 CG LYS A 29 1.401 -4.275 -8.177 1.00 14.94 C ATOM 455 CD LYS A 29 2.873 -4.191 -7.781 1.00 19.69 C ATOM 456 CE LYS A 29 3.791 -3.725 -8.867 1.00 22.63 C ATOM 457 NZ LYS A 29 3.984 -4.786 -9.901 1.00 24.98 N ATOM 0 H LYS A 29 -0.701 -2.424 -7.658 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.028 -5.040 -8.618 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.484 -3.683 -6.282 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.590 -5.419 -6.499 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.282 -5.095 -8.885 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.134 -3.359 -8.704 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.968 -3.516 -6.930 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.201 -5.175 -7.445 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.382 -2.829 -9.333 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.755 -3.450 -8.439 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.625 -4.436 -10.642 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.396 -5.632 -9.458 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.066 -5.030 -10.324 1.00 24.98 H new ATOM 471 N ILE A 30 -2.385 -4.396 -5.627 1.00 4.57 N ATOM 472 CA ILE A 30 -3.360 -4.848 -4.594 1.00 5.58 C ATOM 473 C ILE A 30 -4.734 -4.977 -5.283 1.00 7.26 C ATOM 474 O ILE A 30 -5.397 -5.941 -5.120 1.00 9.46 O ATOM 475 CB ILE A 30 -3.459 -3.822 -3.431 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.150 -3.983 -2.656 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.704 -4.176 -2.476 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.955 -2.959 -1.474 1.00 2.00 C ATOM 0 H ILE A 30 -2.018 -3.460 -5.457 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.035 -5.799 -4.171 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.609 -2.805 -3.794 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.104 -4.995 -2.253 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.317 -3.878 -3.351 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.760 -3.448 -1.666 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.627 -4.146 -3.055 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.570 -5.174 -2.058 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.001 -3.148 -0.982 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.965 -1.943 -1.868 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.764 -3.077 -0.753 1.00 2.00 H new ATOM 490 N GLN A 31 -5.127 -3.939 -6.058 1.00 7.06 N ATOM 491 CA GLN A 31 -6.370 -3.952 -6.831 1.00 8.67 C ATOM 492 C GLN A 31 -6.514 -5.188 -7.772 1.00 10.90 C ATOM 493 O GLN A 31 -7.540 -5.873 -7.832 1.00 9.63 O ATOM 494 CB GLN A 31 -6.591 -2.745 -7.724 1.00 9.12 C ATOM 495 CG GLN A 31 -7.936 -2.712 -8.486 1.00 10.76 C ATOM 496 CD GLN A 31 -7.954 -1.587 -9.501 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.030 -0.889 -9.849 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.139 -1.381 -10.049 1.00 14.76 N ATOM 0 H GLN A 31 -4.588 -3.079 -6.158 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.108 -3.966 -6.029 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.519 -1.846 -7.113 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.781 -2.701 -8.452 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.097 -3.665 -8.990 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.756 -2.583 -7.779 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.935 -1.956 -9.773 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.257 -0.647 -10.748 1.00 14.76 H new ATOM 507 N ASP A 32 -5.401 -5.490 -8.452 1.00 10.93 N ATOM 508 CA ASP A 32 -5.405 -6.679 -9.280 1.00 14.01 C ATOM 509 C ASP A 32 -5.524 -7.947 -8.470 1.00 14.04 C ATOM 510 O ASP A 32 -6.060 -8.924 -8.961 1.00 13.39 O ATOM 511 CB ASP A 32 -4.135 -6.602 -10.107 1.00 18.01 C ATOM 512 CG ASP A 32 -4.213 -7.459 -11.335 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.120 -7.253 -12.173 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.403 -8.423 -11.510 1.00 25.17 O ATOM 0 H ASP A 32 -4.534 -4.953 -8.443 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.281 -6.715 -9.928 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.954 -5.567 -10.398 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.287 -6.916 -9.499 1.00 18.01 H new ATOM 519 N LYS A 33 -5.017 -7.967 -7.223 1.00 14.22 N ATOM 520 CA LYS A 33 -5.238 -9.076 -6.347 1.00 14.00 C ATOM 521 C LYS A 33 -6.607 -9.086 -5.680 1.00 12.37 C ATOM 522 O LYS A 33 -7.300 -10.076 -5.755 1.00 12.17 O ATOM 523 CB LYS A 33 -4.132 -9.142 -5.257 1.00 18.62 C ATOM 524 CG LYS A 33 -2.740 -9.525 -5.759 1.00 24.00 C ATOM 525 CD LYS A 33 -2.354 -10.999 -5.430 1.00 27.61 C ATOM 526 CE LYS A 33 -1.202 -11.549 -6.225 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.885 -12.910 -5.903 1.00 30.06 N ATOM 0 H LYS A 33 -4.455 -7.216 -6.822 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.198 -9.958 -6.987 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.069 -8.170 -4.768 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.437 -9.862 -4.497 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.696 -9.377 -6.838 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.003 -8.855 -5.315 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.109 -11.066 -4.370 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.225 -11.632 -5.596 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.438 -11.480 -7.287 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.323 -10.929 -6.053 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.084 -13.227 -6.485 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.630 -12.978 -4.897 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.711 -13.513 -6.093 1.00 30.06 H new ATOM 541 N GLU A 34 -7.083 -7.989 -5.099 1.00 10.11 N ATOM 542 CA GLU A 34 -8.196 -7.944 -4.165 1.00 10.07 C ATOM 543 C GLU A 34 -9.414 -7.107 -4.616 1.00 9.32 C ATOM 544 O GLU A 34 -10.418 -6.992 -3.863 1.00 11.61 O ATOM 545 CB GLU A 34 -7.735 -7.375 -2.770 1.00 14.77 C ATOM 546 CG GLU A 34 -6.583 -8.186 -2.020 1.00 18.75 C ATOM 547 CD GLU A 34 -7.108 -9.473 -1.431 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.674 -9.457 -0.345 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.916 -10.559 -2.072 1.00 25.19 O ATOM 0 H GLU A 34 -6.683 -7.067 -5.276 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.518 -8.984 -4.107 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.393 -6.350 -2.915 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.605 -7.331 -2.114 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.777 -8.407 -2.720 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.158 -7.569 -1.228 1.00 18.75 H new ATOM 556 N GLY A 35 -9.315 -6.515 -5.790 1.00 7.22 N ATOM 557 CA GLY A 35 -10.393 -5.754 -6.421 1.00 6.29 C ATOM 558 C GLY A 35 -10.721 -4.407 -5.891 1.00 6.93 C ATOM 559 O GLY A 35 -11.704 -3.820 -6.370 1.00 7.41 O ATOM 0 H GLY A 35 -8.464 -6.546 -6.351 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.144 -5.642 -7.476 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.298 -6.359 -6.369 1.00 6.29 H new ATOM 563 N ILE A 36 -9.856 -3.871 -5.004 1.00 5.86 N ATOM 564 CA ILE A 36 -10.062 -2.609 -4.288 1.00 6.07 C ATOM 565 C ILE A 36 -9.765 -1.345 -5.112 1.00 6.36 C ATOM 566 O ILE A 36 -8.643 -1.130 -5.568 1.00 6.18 O ATOM 567 CB ILE A 36 -9.219 -2.641 -3.033 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.341 -3.984 -2.248 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.645 -1.451 -2.158 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.327 -4.027 -1.028 1.00 9.49 C ATOM 0 H ILE A 36 -8.973 -4.322 -4.765 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.125 -2.537 -4.056 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.168 -2.566 -3.312 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.361 -4.103 -1.882 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.143 -4.820 -2.919 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.055 -1.444 -1.241 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.480 -0.521 -2.703 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.702 -1.543 -1.908 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.434 -4.974 -0.499 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.307 -3.932 -1.399 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.543 -3.204 -0.346 1.00 9.49 H new ATOM 582 N PRO A 37 -10.657 -0.405 -5.375 1.00 8.65 N ATOM 583 CA PRO A 37 -10.310 0.868 -5.993 1.00 9.18 C ATOM 584 C PRO A 37 -9.178 1.696 -5.286 1.00 9.85 C ATOM 585 O PRO A 37 -9.374 1.913 -4.079 1.00 8.51 O ATOM 586 CB PRO A 37 -11.661 1.616 -5.967 1.00 11.42 C ATOM 587 CG PRO A 37 -12.754 0.551 -5.923 1.00 9.27 C ATOM 588 CD PRO A 37 -12.079 -0.529 -5.109 1.00 8.33 C ATOM 0 HA PRO A 37 -9.875 0.715 -6.981 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.724 2.271 -5.098 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.771 2.246 -6.849 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.665 0.916 -5.448 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.031 0.204 -6.919 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.289 -0.405 -4.047 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.444 -1.516 -5.393 1.00 8.33 H new ATOM 596 N PRO A 38 -8.122 2.133 -6.064 1.00 8.71 N ATOM 597 CA PRO A 38 -7.034 2.957 -5.493 1.00 9.08 C ATOM 598 C PRO A 38 -7.369 4.238 -4.763 1.00 9.28 C ATOM 599 O PRO A 38 -6.586 4.558 -3.811 1.00 6.50 O ATOM 600 CB PRO A 38 -6.040 3.125 -6.645 1.00 10.31 C ATOM 601 CG PRO A 38 -6.340 1.990 -7.618 1.00 10.81 C ATOM 602 CD PRO A 38 -7.752 1.467 -7.330 1.00 12.00 C ATOM 0 HA PRO A 38 -6.629 2.430 -4.629 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.159 4.095 -7.127 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.012 3.072 -6.286 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.269 2.343 -8.647 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.609 1.190 -7.505 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.444 1.721 -8.133 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.764 0.382 -7.230 1.00 12.00 H new ATOM 610 N ASP A 39 -8.428 4.976 -5.119 1.00 11.20 N ATOM 611 CA ASP A 39 -8.884 6.121 -4.323 1.00 14.96 C ATOM 612 C ASP A 39 -9.593 5.707 -2.999 1.00 13.99 C ATOM 613 O ASP A 39 -9.685 6.526 -2.093 1.00 13.75 O ATOM 614 CB ASP A 39 -9.788 7.051 -5.051 1.00 24.16 C ATOM 615 CG ASP A 39 -9.016 7.603 -6.184 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.128 8.461 -5.968 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.185 7.023 -7.301 1.00 34.22 O ATOM 0 H ASP A 39 -8.986 4.800 -5.955 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.953 6.642 -4.098 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.675 6.527 -5.407 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.132 7.849 -4.393 1.00 24.16 H new ATOM 622 N GLN A 40 -10.135 4.479 -2.835 1.00 11.60 N ATOM 623 CA GLN A 40 -10.783 3.921 -1.640 1.00 10.76 C ATOM 624 C GLN A 40 -9.748 3.377 -0.700 1.00 8.01 C ATOM 625 O GLN A 40 -10.044 3.220 0.497 1.00 8.96 O ATOM 626 CB GLN A 40 -11.837 2.746 -2.056 1.00 11.14 C ATOM 627 CG GLN A 40 -12.669 2.324 -0.857 1.00 14.85 C ATOM 628 CD GLN A 40 -13.582 1.162 -1.122 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.463 0.075 -0.519 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.482 1.316 -2.099 1.00 18.16 N ATOM 0 H GLN A 40 -10.127 3.804 -3.599 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.333 4.718 -1.139 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.491 3.102 -2.852 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.295 1.886 -2.450 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.999 2.066 -0.036 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.266 3.173 -0.526 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.564 2.212 -2.580 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.086 0.538 -2.363 1.00 18.16 H new ATOM 639 N GLN A 41 -8.527 3.044 -1.221 1.00 6.52 N ATOM 640 CA GLN A 41 -7.310 2.602 -0.505 1.00 3.87 C ATOM 641 C GLN A 41 -6.681 3.698 0.279 1.00 4.79 C ATOM 642 O GLN A 41 -6.612 4.849 -0.215 1.00 6.34 O ATOM 643 CB GLN A 41 -6.337 1.902 -1.488 1.00 4.20 C ATOM 644 CG GLN A 41 -6.819 0.626 -2.206 1.00 3.20 C ATOM 645 CD GLN A 41 -5.880 -0.131 -3.005 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.808 -0.424 -2.481 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.273 -0.650 -4.181 1.00 7.13 N ATOM 0 H GLN A 41 -8.367 3.084 -2.228 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.599 1.863 0.242 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.056 2.628 -2.251 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.430 1.652 -0.937 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.221 -0.046 -1.447 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.649 0.908 -2.854 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.171 -0.381 -4.583 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.673 -1.313 -4.672 1.00 7.13 H new ATOM 656 N ARG A 42 -6.391 3.385 1.592 1.00 5.73 N ATOM 657 CA ARG A 42 -5.594 4.281 2.387 1.00 6.97 C ATOM 658 C ARG A 42 -4.446 3.428 2.972 1.00 7.15 C ATOM 659 O ARG A 42 -4.638 2.599 3.834 1.00 7.33 O ATOM 660 CB ARG A 42 -6.422 4.966 3.465 1.00 13.23 C ATOM 661 CG ARG A 42 -7.250 6.135 2.965 1.00 21.27 C ATOM 662 CD ARG A 42 -7.942 6.908 4.130 1.00 26.14 C ATOM 663 NE ARG A 42 -8.535 8.168 3.536 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.621 8.724 4.036 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.385 8.240 5.025 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.972 9.939 3.554 1.00 36.39 N ATOM 0 H ARG A 42 -6.703 2.541 2.071 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.194 5.097 1.785 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.088 4.231 3.918 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.754 5.318 4.251 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.610 6.819 2.407 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.008 5.771 2.272 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.718 6.297 4.591 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.223 7.152 4.912 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.083 8.598 2.729 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -10.144 7.354 5.469 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.208 8.758 5.334 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.404 10.386 2.834 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.805 10.408 3.911 1.00 36.39 H new ATOM 680 N LEU A 43 -3.220 3.699 2.507 1.00 4.65 N ATOM 681 CA LEU A 43 -2.004 2.951 2.941 1.00 3.51 C ATOM 682 C LEU A 43 -1.133 3.646 3.910 1.00 5.56 C ATOM 683 O LEU A 43 -0.760 4.780 3.790 1.00 4.19 O ATOM 684 CB LEU A 43 -1.168 2.532 1.695 1.00 3.74 C ATOM 685 CG LEU A 43 -1.648 1.280 1.012 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.830 1.040 -0.293 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.437 -0.013 1.831 1.00 6.41 C ATOM 0 H LEU A 43 -3.030 4.433 1.825 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.388 2.083 3.477 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.178 3.350 0.975 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.131 2.389 2.000 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.712 1.452 0.853 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.183 0.132 -0.782 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.960 1.888 -0.965 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.226 0.932 -0.046 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.811 -0.867 1.266 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.374 -0.147 2.031 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.977 0.062 2.775 1.00 6.41 H new ATOM 699 N ILE A 44 -0.831 2.886 4.962 1.00 4.58 N ATOM 700 CA ILE A 44 -0.250 3.281 6.204 1.00 5.55 C ATOM 701 C ILE A 44 1.041 2.523 6.506 1.00 5.46 C ATOM 702 O ILE A 44 1.114 1.320 6.282 1.00 6.04 O ATOM 703 CB ILE A 44 -1.242 3.287 7.328 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.431 4.092 6.887 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.668 3.592 8.697 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.589 4.143 7.865 1.00 13.90 C ATOM 0 H ILE A 44 -1.013 1.883 4.943 1.00 4.58 H new ATOM 0 HA ILE A 44 0.053 4.323 6.100 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.587 2.271 7.522 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.102 5.112 6.688 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.794 3.684 5.944 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.466 3.572 9.439 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.083 2.844 8.952 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.207 4.580 8.686 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.392 4.750 7.447 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.955 3.133 8.048 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.253 4.583 8.804 1.00 13.90 H new ATOM 718 N PHE A 45 2.125 3.223 6.959 1.00 6.75 N ATOM 719 CA PHE A 45 3.359 2.576 7.498 1.00 4.70 C ATOM 720 C PHE A 45 4.159 3.600 8.302 1.00 6.34 C ATOM 721 O PHE A 45 4.383 4.674 7.736 1.00 5.45 O ATOM 722 CB PHE A 45 4.275 1.992 6.304 1.00 5.51 C ATOM 723 CG PHE A 45 5.567 1.337 6.620 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.548 -0.042 7.069 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.763 2.024 6.406 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.781 -0.563 7.434 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.026 1.442 6.755 1.00 6.64 C ATOM 728 CZ PHE A 45 8.000 0.107 7.246 1.00 6.84 C ATOM 0 H PHE A 45 2.166 4.242 6.960 1.00 6.75 H new ATOM 0 HA PHE A 45 3.063 1.747 8.140 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.671 1.271 5.754 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.486 2.817 5.623 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.638 -0.622 7.116 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.737 3.012 5.970 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.804 -1.542 7.890 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.951 1.990 6.650 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.928 -0.396 7.476 1.00 6.84 H new ATOM 738 N ALA A 46 4.559 3.192 9.586 1.00 6.53 N ATOM 739 CA ALA A 46 5.419 3.978 10.432 1.00 7.15 C ATOM 740 C ALA A 46 4.688 5.153 11.094 1.00 9.00 C ATOM 741 O ALA A 46 5.237 6.241 11.237 1.00 11.15 O ATOM 742 CB ALA A 46 6.706 4.367 9.757 1.00 8.99 C ATOM 0 H ALA A 46 4.267 2.310 10.007 1.00 6.53 H new ATOM 0 HA ALA A 46 5.716 3.327 11.254 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.313 4.958 10.443 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.253 3.469 9.471 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.486 4.957 8.867 1.00 8.99 H new ATOM 748 N GLY A 47 3.470 4.960 11.571 1.00 9.35 N ATOM 749 CA GLY A 47 2.793 5.967 12.310 1.00 11.68 C ATOM 750 C GLY A 47 2.066 6.892 11.410 1.00 11.14 C ATOM 751 O GLY A 47 1.514 7.887 11.894 1.00 13.93 O ATOM 0 H GLY A 47 2.939 4.098 11.448 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.092 5.504 13.004 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.511 6.527 12.909 1.00 11.68 H new ATOM 755 N LYS A 48 2.089 6.696 10.043 1.00 10.47 N ATOM 756 CA LYS A 48 1.602 7.671 9.052 1.00 8.82 C ATOM 757 C LYS A 48 1.122 7.099 7.743 1.00 7.68 C ATOM 758 O LYS A 48 1.297 5.953 7.395 1.00 6.47 O ATOM 759 CB LYS A 48 2.661 8.805 8.884 1.00 9.74 C ATOM 760 CG LYS A 48 3.852 8.393 7.997 1.00 14.14 C ATOM 761 CD LYS A 48 4.826 9.524 7.666 1.00 16.32 C ATOM 762 CE LYS A 48 6.216 9.429 8.281 1.00 20.04 C ATOM 763 NZ LYS A 48 6.976 10.561 8.002 1.00 23.92 N ATOM 0 H LYS A 48 2.453 5.843 9.618 1.00 10.47 H new ATOM 0 HA LYS A 48 0.681 8.091 9.457 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.180 9.682 8.451 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.031 9.097 9.867 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.400 7.595 8.497 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.467 7.980 7.065 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.935 9.573 6.583 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.376 10.465 7.984 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.130 9.305 9.360 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.725 8.544 7.898 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.916 10.463 8.435 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.078 10.665 6.972 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.502 11.402 8.390 1.00 23.92 H new ATOM 777 N GLN A 49 0.487 7.937 6.948 1.00 8.89 N ATOM 778 CA GLN A 49 -0.163 7.576 5.730 1.00 7.18 C ATOM 779 C GLN A 49 0.631 8.057 4.588 1.00 8.23 C ATOM 780 O GLN A 49 1.265 9.118 4.643 1.00 9.70 O ATOM 781 CB GLN A 49 -1.486 8.312 5.636 1.00 11.67 C ATOM 782 CG GLN A 49 -2.451 7.897 4.492 1.00 15.82 C ATOM 783 CD GLN A 49 -3.918 8.163 4.841 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.619 7.356 5.468 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.503 9.272 4.419 1.00 20.67 N ATOM 0 H GLN A 49 0.414 8.933 7.155 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.288 6.493 5.714 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.011 8.185 6.583 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.274 9.376 5.529 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.191 8.443 3.585 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.318 6.837 4.275 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.966 9.966 3.899 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.491 9.433 4.614 1.00 20.67 H new ATOM 794 N LEU A 50 0.713 7.243 3.529 1.00 6.51 N ATOM 795 CA LEU A 50 1.619 7.425 2.412 1.00 7.41 C ATOM 796 C LEU A 50 0.999 8.019 1.212 1.00 8.27 C ATOM 797 O LEU A 50 -0.121 7.715 0.779 1.00 8.34 O ATOM 798 CB LEU A 50 2.311 6.088 1.990 1.00 7.13 C ATOM 799 CG LEU A 50 2.762 5.240 3.228 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.590 4.042 2.689 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.621 5.940 4.236 1.00 9.11 C ATOM 0 H LEU A 50 0.126 6.414 3.432 1.00 6.51 H new ATOM 0 HA LEU A 50 2.356 8.132 2.794 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.624 5.501 1.381 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.178 6.310 1.368 1.00 7.13 H new ATOM 0 HG LEU A 50 1.843 4.974 3.749 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.923 3.425 3.524 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.971 3.444 2.020 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.457 4.415 2.144 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.868 5.252 5.044 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.539 6.282 3.757 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.082 6.797 4.641 1.00 9.11 H new ATOM 813 N GLU A 51 1.641 9.054 0.599 1.00 9.43 N ATOM 814 CA GLU A 51 1.131 9.649 -0.611 1.00 11.90 C ATOM 815 C GLU A 51 1.251 8.726 -1.853 1.00 11.49 C ATOM 816 O GLU A 51 2.220 7.967 -2.025 1.00 9.88 O ATOM 817 CB GLU A 51 1.841 10.990 -0.817 1.00 16.56 C ATOM 818 CG GLU A 51 1.616 11.917 0.381 1.00 26.06 C ATOM 819 CD GLU A 51 1.415 13.428 0.044 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.168 14.099 -0.715 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.440 13.972 0.618 1.00 32.13 O ATOM 0 H GLU A 51 2.506 9.472 0.942 1.00 9.43 H new ATOM 0 HA GLU A 51 0.059 9.807 -0.497 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.909 10.823 -0.957 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.471 11.466 -1.725 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.740 11.567 0.928 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.469 11.825 1.053 1.00 26.06 H new ATOM 828 N ASP A 52 0.260 8.836 -2.742 1.00 12.71 N ATOM 829 CA ASP A 52 0.128 8.012 -3.954 1.00 16.56 C ATOM 830 C ASP A 52 1.279 8.112 -4.939 1.00 15.83 C ATOM 831 O ASP A 52 1.752 7.192 -5.492 1.00 17.21 O ATOM 832 CB ASP A 52 -1.168 8.445 -4.769 1.00 21.05 C ATOM 833 CG ASP A 52 -2.481 8.355 -3.919 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.691 7.306 -3.302 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.294 9.244 -3.822 1.00 25.82 O ATOM 0 H ASP A 52 -0.493 9.516 -2.639 1.00 12.71 H new ATOM 0 HA ASP A 52 0.090 6.992 -3.571 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.042 9.467 -5.126 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.267 7.810 -5.649 1.00 21.05 H new ATOM 840 N GLY A 53 1.844 9.289 -5.165 1.00 15.00 N ATOM 841 CA GLY A 53 2.885 9.523 -6.137 1.00 11.77 C ATOM 842 C GLY A 53 4.252 9.309 -5.608 1.00 11.10 C ATOM 843 O GLY A 53 5.249 9.529 -6.294 1.00 11.25 O ATOM 0 H GLY A 53 1.576 10.131 -4.656 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.728 8.864 -6.991 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.803 10.546 -6.505 1.00 11.77 H new ATOM 847 N ARG A 54 4.353 8.917 -4.323 1.00 8.53 N ATOM 848 CA ARG A 54 5.533 8.786 -3.584 1.00 9.05 C ATOM 849 C ARG A 54 5.956 7.332 -3.609 1.00 8.96 C ATOM 850 O ARG A 54 5.190 6.364 -3.653 1.00 11.60 O ATOM 851 CB ARG A 54 5.193 9.173 -2.133 1.00 7.97 C ATOM 852 CG ARG A 54 6.367 9.559 -1.200 1.00 9.62 C ATOM 853 CD ARG A 54 7.250 10.724 -1.654 1.00 12.20 C ATOM 854 NE ARG A 54 6.374 11.872 -2.065 1.00 18.23 N ATOM 855 CZ ARG A 54 5.633 12.645 -1.218 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.733 12.583 0.099 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.717 13.390 -1.856 1.00 23.38 N ATOM 0 H ARG A 54 3.528 8.676 -3.774 1.00 8.53 H new ATOM 0 HA ARG A 54 6.330 9.410 -3.987 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.498 10.012 -2.163 1.00 7.97 H new ATOM 0 HB3 ARG A 54 4.663 8.336 -1.678 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.957 9.804 -0.220 1.00 9.62 H new ATOM 0 HG3 ARG A 54 7.001 8.682 -1.070 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.915 11.029 -0.846 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.881 10.415 -2.487 1.00 12.20 H new ATOM 0 HE ARG A 54 6.329 12.093 -3.060 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.390 11.933 0.531 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.153 13.185 0.683 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.634 13.338 -2.871 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.103 14.009 -1.326 1.00 23.38 H new ATOM 871 N THR A 55 7.305 7.113 -3.667 1.00 9.05 N ATOM 872 CA THR A 55 7.872 5.747 -3.792 1.00 9.03 C ATOM 873 C THR A 55 8.143 5.074 -2.463 1.00 8.15 C ATOM 874 O THR A 55 8.156 5.658 -1.420 1.00 5.91 O ATOM 875 CB THR A 55 9.297 5.626 -4.482 1.00 11.15 C ATOM 876 OG1 THR A 55 10.339 6.324 -3.701 1.00 11.95 O ATOM 877 CG2 THR A 55 9.310 6.204 -5.899 1.00 11.71 C ATOM 0 H THR A 55 8.003 7.856 -3.629 1.00 9.05 H new ATOM 0 HA THR A 55 7.083 5.293 -4.391 1.00 9.03 H new ATOM 0 HB THR A 55 9.509 4.558 -4.525 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.318 7.281 -3.909 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.307 6.097 -6.327 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.590 5.668 -6.517 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.042 7.260 -5.864 1.00 11.71 H new ATOM 885 N LEU A 56 8.453 3.742 -2.438 1.00 6.91 N ATOM 886 CA LEU A 56 8.769 2.875 -1.357 1.00 8.29 C ATOM 887 C LEU A 56 10.090 3.357 -0.799 1.00 8.05 C ATOM 888 O LEU A 56 10.265 3.481 0.402 1.00 10.17 O ATOM 889 CB LEU A 56 8.784 1.424 -1.891 1.00 6.60 C ATOM 890 CG LEU A 56 7.344 0.850 -2.003 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.221 -0.238 -3.090 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.891 0.301 -0.563 1.00 8.64 C ATOM 0 H LEU A 56 8.478 3.224 -3.316 1.00 6.91 H new ATOM 0 HA LEU A 56 8.042 2.886 -0.545 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.265 1.399 -2.869 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.378 0.796 -1.227 1.00 6.60 H new ATOM 0 HG LEU A 56 6.675 1.652 -2.316 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.195 -0.603 -3.125 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.489 0.184 -4.059 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.893 -1.064 -2.856 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.881 -0.104 -0.629 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.576 -0.483 -0.240 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.907 1.117 0.159 1.00 8.64 H new ATOM 904 N SER A 57 11.057 3.750 -1.687 1.00 8.92 N ATOM 905 CA SER A 57 12.352 4.283 -1.260 1.00 9.00 C ATOM 906 C SER A 57 12.310 5.603 -0.529 1.00 9.44 C ATOM 907 O SER A 57 12.990 5.806 0.432 1.00 10.91 O ATOM 908 CB SER A 57 13.316 4.325 -2.517 1.00 10.32 C ATOM 909 OG SER A 57 12.898 5.149 -3.587 1.00 13.59 O ATOM 0 H SER A 57 10.944 3.699 -2.699 1.00 8.92 H new ATOM 0 HA SER A 57 12.737 3.603 -0.500 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.298 4.662 -2.186 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.437 3.309 -2.892 1.00 10.32 H new ATOM 0 HG SER A 57 11.979 5.450 -3.429 1.00 13.59 H new ATOM 915 N ASP A 58 11.376 6.507 -0.891 1.00 9.11 N ATOM 916 CA ASP A 58 11.139 7.791 -0.242 1.00 7.91 C ATOM 917 C ASP A 58 10.679 7.703 1.164 1.00 9.12 C ATOM 918 O ASP A 58 10.889 8.599 1.982 1.00 8.61 O ATOM 919 CB ASP A 58 10.057 8.616 -1.086 1.00 8.41 C ATOM 920 CG ASP A 58 10.551 9.015 -2.455 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.707 9.386 -2.596 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.748 8.787 -3.399 1.00 11.70 O ATOM 0 H ASP A 58 10.746 6.345 -1.677 1.00 9.11 H new ATOM 0 HA ASP A 58 12.107 8.290 -0.214 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.154 8.015 -1.193 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.779 9.512 -0.531 1.00 8.41 H new ATOM 927 N TYR A 59 9.978 6.605 1.501 1.00 7.97 N ATOM 928 CA TYR A 59 9.548 6.334 2.877 1.00 8.45 C ATOM 929 C TYR A 59 10.544 5.361 3.500 1.00 10.98 C ATOM 930 O TYR A 59 10.249 4.866 4.552 1.00 12.95 O ATOM 931 CB TYR A 59 8.112 5.677 2.848 1.00 7.94 C ATOM 932 CG TYR A 59 7.063 6.741 2.743 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.890 7.815 3.612 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.330 6.752 1.499 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.851 8.780 3.418 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.322 7.787 1.335 1.00 6.52 C ATOM 937 CZ TYR A 59 5.103 8.852 2.231 1.00 6.76 C ATOM 938 OH TYR A 59 4.183 9.851 1.901 1.00 7.63 O ATOM 0 H TYR A 59 9.698 5.889 0.831 1.00 7.97 H new ATOM 0 HA TYR A 59 9.509 7.255 3.458 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.033 4.993 2.003 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.955 5.088 3.751 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.557 7.923 4.454 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.522 6.024 0.725 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.634 9.478 4.213 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.693 7.735 0.459 1.00 6.52 H new ATOM 0 HH TYR A 59 4.643 10.576 1.429 1.00 7.63 H new ATOM 948 N ASN A 60 11.660 4.957 2.798 1.00 12.38 N ATOM 949 CA ASN A 60 12.660 4.014 3.268 1.00 13.94 C ATOM 950 C ASN A 60 12.027 2.672 3.649 1.00 14.16 C ATOM 951 O ASN A 60 12.409 2.081 4.673 1.00 14.26 O ATOM 952 CB ASN A 60 13.642 4.578 4.401 1.00 19.23 C ATOM 953 CG ASN A 60 14.299 5.788 3.779 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.100 5.723 2.884 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.847 6.983 4.219 1.00 24.09 N ATOM 0 H ASN A 60 11.865 5.309 1.863 1.00 12.38 H new ATOM 0 HA ASN A 60 13.318 3.845 2.416 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.092 4.847 5.303 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.382 3.832 4.690 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.185 7.845 3.791 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.168 7.023 4.979 1.00 24.09 H new ATOM 962 N ILE A 61 11.104 2.169 2.804 1.00 11.08 N ATOM 963 CA ILE A 61 10.486 0.867 2.983 1.00 11.78 C ATOM 964 C ILE A 61 11.310 -0.197 2.289 1.00 13.74 C ATOM 965 O ILE A 61 11.697 -0.089 1.153 1.00 14.60 O ATOM 966 CB ILE A 61 9.011 0.789 2.459 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.220 1.988 3.067 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.272 -0.505 2.815 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.833 2.241 2.472 1.00 11.42 C ATOM 0 H ILE A 61 10.774 2.668 1.978 1.00 11.08 H new ATOM 0 HA ILE A 61 10.452 0.698 4.059 1.00 11.78 H new ATOM 0 HB ILE A 61 9.066 0.819 1.371 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.110 1.820 4.138 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.817 2.892 2.946 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.260 -0.469 2.411 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.803 -1.356 2.388 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.227 -0.612 3.899 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.375 3.096 2.968 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.927 2.448 1.406 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.208 1.360 2.617 1.00 11.42 H new ATOM 981 N GLN A 62 11.612 -1.261 3.014 1.00 13.97 N ATOM 982 CA GLN A 62 12.665 -2.199 2.597 1.00 15.52 C ATOM 983 C GLN A 62 12.156 -3.594 2.608 1.00 13.94 C ATOM 984 O GLN A 62 11.108 -3.847 3.206 1.00 12.15 O ATOM 985 CB GLN A 62 13.776 -2.143 3.655 1.00 19.53 C ATOM 986 CG GLN A 62 14.576 -0.871 3.636 1.00 26.38 C ATOM 987 CD GLN A 62 15.830 -0.808 4.482 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.759 -0.633 5.688 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.969 -1.159 3.842 1.00 32.71 N ATOM 0 H GLN A 62 11.151 -1.504 3.891 1.00 13.97 H new ATOM 0 HA GLN A 62 13.007 -1.929 1.598 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.330 -2.265 4.642 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.450 -2.986 3.504 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.860 -0.670 2.603 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.920 -0.059 3.950 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.966 -1.291 2.831 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.831 -1.292 4.371 1.00 32.71 H new ATOM 998 N LYS A 63 12.843 -4.536 1.933 1.00 11.73 N ATOM 999 CA LYS A 63 12.451 -5.927 1.787 1.00 11.97 C ATOM 1000 C LYS A 63 11.842 -6.577 3.014 1.00 10.41 C ATOM 1001 O LYS A 63 12.319 -6.501 4.141 1.00 9.59 O ATOM 1002 CB LYS A 63 13.654 -6.826 1.270 1.00 13.73 C ATOM 1003 CG LYS A 63 14.994 -6.647 2.052 1.00 16.98 C ATOM 1004 CD LYS A 63 16.032 -7.643 1.592 1.00 20.19 C ATOM 1005 CE LYS A 63 16.461 -7.358 0.202 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.606 -8.211 -0.067 1.00 25.97 N ATOM 0 H LYS A 63 13.722 -4.326 1.459 1.00 11.73 H new ATOM 0 HA LYS A 63 11.655 -5.880 1.044 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.355 -7.873 1.325 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.831 -6.600 0.219 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.369 -5.634 1.908 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.814 -6.772 3.120 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.895 -7.608 2.257 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.624 -8.652 1.651 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.654 -7.562 -0.501 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.726 -6.307 0.087 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.943 -8.044 -1.037 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.368 -7.992 0.607 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.328 -9.208 0.036 1.00 25.97 H new ATOM 1020 N GLU A 64 10.741 -7.282 2.745 1.00 10.04 N ATOM 1021 CA GLU A 64 9.959 -8.183 3.663 1.00 10.94 C ATOM 1022 C GLU A 64 9.507 -7.387 4.798 1.00 9.74 C ATOM 1023 O GLU A 64 9.830 -7.626 5.980 1.00 9.42 O ATOM 1024 CB GLU A 64 10.764 -9.406 4.166 1.00 18.31 C ATOM 1025 CG GLU A 64 11.144 -10.304 2.980 1.00 24.16 C ATOM 1026 CD GLU A 64 11.399 -11.707 3.350 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.589 -11.988 3.722 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.480 -12.561 3.202 1.00 31.72 O ATOM 0 H GLU A 64 10.323 -7.251 1.815 1.00 10.04 H new ATOM 0 HA GLU A 64 9.121 -8.590 3.096 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.663 -9.073 4.684 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.172 -9.971 4.886 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.342 -10.273 2.242 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.034 -9.898 2.500 1.00 24.16 H new ATOM 1035 N SER A 65 8.746 -6.305 4.562 1.00 6.85 N ATOM 1036 CA SER A 65 8.243 -5.403 5.566 1.00 6.90 C ATOM 1037 C SER A 65 6.777 -5.276 5.207 1.00 4.72 C ATOM 1038 O SER A 65 6.322 -5.744 4.167 1.00 3.91 O ATOM 1039 CB SER A 65 8.898 -3.983 5.553 1.00 7.28 C ATOM 1040 OG SER A 65 8.767 -3.175 6.697 1.00 10.56 O ATOM 0 H SER A 65 8.462 -6.039 3.619 1.00 6.85 H new ATOM 0 HA SER A 65 8.454 -5.790 6.563 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.963 -4.110 5.357 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.482 -3.433 4.709 1.00 7.28 H new ATOM 0 HG SER A 65 8.169 -2.424 6.500 1.00 10.56 H new ATOM 1046 N THR A 66 6.054 -4.615 6.101 1.00 4.48 N ATOM 1047 CA THR A 66 4.608 -4.838 6.325 1.00 3.80 C ATOM 1048 C THR A 66 3.855 -3.562 6.349 1.00 4.60 C ATOM 1049 O THR A 66 3.948 -2.761 7.257 1.00 5.33 O ATOM 1050 CB THR A 66 4.247 -5.661 7.624 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.891 -6.947 7.561 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.737 -5.856 7.752 1.00 3.40 C ATOM 0 H THR A 66 6.449 -3.896 6.706 1.00 4.48 H new ATOM 0 HA THR A 66 4.310 -5.447 5.472 1.00 3.80 H new ATOM 0 HB THR A 66 4.595 -5.105 8.495 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.672 -7.462 8.365 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.519 -6.426 8.655 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.248 -4.883 7.810 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.365 -6.398 6.883 1.00 3.40 H new ATOM 1060 N LEU A 67 3.030 -3.361 5.257 1.00 4.17 N ATOM 1061 CA LEU A 67 2.238 -2.226 5.137 1.00 3.85 C ATOM 1062 C LEU A 67 0.875 -2.524 5.788 1.00 3.80 C ATOM 1063 O LEU A 67 0.291 -3.569 5.599 1.00 5.54 O ATOM 1064 CB LEU A 67 1.962 -1.895 3.682 1.00 7.18 C ATOM 1065 CG LEU A 67 3.185 -1.491 2.838 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.698 -1.096 1.409 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.966 -0.318 3.390 1.00 11.66 C ATOM 0 H LEU A 67 2.946 -4.016 4.480 1.00 4.17 H new ATOM 0 HA LEU A 67 2.760 -1.394 5.609 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.494 -2.762 3.215 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.236 -1.083 3.646 1.00 7.18 H new ATOM 0 HG LEU A 67 3.850 -2.354 2.841 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.554 -0.807 0.800 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.195 -1.946 0.948 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.004 -0.258 1.480 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.809 -0.101 2.734 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.317 0.556 3.448 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.335 -0.563 4.386 1.00 11.66 H new ATOM 1079 N HIS A 68 0.307 -1.435 6.359 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.078 -1.451 6.773 1.00 4.17 C ATOM 1081 C HIS A 68 -1.799 -0.737 5.696 1.00 5.32 C ATOM 1082 O HIS A 68 -1.365 0.243 5.119 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.160 -0.860 8.160 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.592 -1.778 9.215 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.393 -2.451 10.150 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.661 -2.191 9.514 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.553 -3.248 10.903 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.686 -3.120 10.529 1.00 16.30 N ATOM 0 H HIS A 68 0.795 -0.556 6.533 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.540 -2.433 6.879 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.622 0.088 8.180 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.201 -0.640 8.397 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.546 -1.831 9.011 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.883 -3.896 11.702 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.501 -3.604 10.907 1.00 16.30 H new ATOM 1096 N LEU A 69 -2.939 -1.311 5.452 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.963 -0.938 4.513 1.00 3.97 C ATOM 1098 C LEU A 69 -5.288 -0.865 5.230 1.00 5.07 C ATOM 1099 O LEU A 69 -5.740 -1.893 5.771 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.039 -1.862 3.282 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.202 -1.581 2.263 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.067 -0.277 1.462 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.326 -2.793 1.294 1.00 9.96 C ATOM 0 H LEU A 69 -3.207 -2.151 5.965 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.702 0.042 4.115 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.092 -1.794 2.746 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.134 -2.890 3.633 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.104 -1.450 2.860 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.917 -0.174 0.788 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.043 0.570 2.147 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.145 -0.300 0.882 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.131 -2.609 0.582 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.388 -2.925 0.755 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.547 -3.695 1.865 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.934 0.286 5.219 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.285 0.474 5.795 1.00 6.26 C ATOM 1117 C VAL A 70 -8.033 1.086 4.696 1.00 9.22 C ATOM 1118 O VAL A 70 -7.415 1.608 3.795 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.366 1.307 7.088 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.648 0.610 8.245 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.778 2.777 6.996 1.00 8.54 C ATOM 0 H VAL A 70 -5.546 1.136 4.809 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.685 -0.480 6.139 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.439 1.391 7.258 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.724 1.224 9.143 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.110 -0.360 8.429 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.598 0.469 7.989 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.886 3.273 7.960 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.722 2.731 6.728 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.321 3.339 6.236 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.398 1.101 4.745 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.193 1.721 3.699 1.00 16.06 C ATOM 1133 C LEU A 71 -11.017 2.952 4.057 1.00 18.09 C ATOM 1134 O LEU A 71 -11.500 3.133 5.206 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.049 0.785 2.814 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.305 -0.368 2.212 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.245 -1.459 1.608 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.054 -0.030 1.332 1.00 19.57 C ATOM 0 H LEU A 71 -9.945 0.688 5.501 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.346 2.068 3.107 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.872 0.395 3.413 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.491 1.373 2.010 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.829 -0.823 3.080 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.644 -2.266 1.189 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.891 -1.857 2.391 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.858 -1.017 0.822 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.611 -0.954 0.960 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.359 0.592 0.490 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.321 0.508 1.933 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.217 3.821 3.063 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.886 5.100 3.096 1.00 25.83 C ATOM 1152 C ARG A 72 -13.322 5.148 3.495 1.00 27.74 C ATOM 1153 O ARG A 72 -14.160 4.535 2.853 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.799 5.688 1.635 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.159 7.198 1.491 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.847 7.659 0.070 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.745 9.160 0.170 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.073 9.848 -0.745 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.260 9.206 -1.609 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.193 11.150 -0.901 1.00 35.02 N ATOM 0 H ARG A 72 -10.875 3.614 2.125 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.373 5.655 3.882 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.786 5.538 1.263 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.464 5.112 0.991 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.215 7.354 1.713 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.591 7.789 2.210 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.917 7.222 -0.293 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.632 7.361 -0.625 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.194 9.649 0.944 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.162 8.192 -1.559 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.744 9.735 -2.312 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.827 11.679 -0.302 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.652 11.629 -1.621 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.616 5.867 4.611 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.962 6.180 5.004 1.00 30.76 C ATOM 1176 C LEU A 73 -15.305 7.496 4.354 1.00 32.18 C ATOM 1177 O LEU A 73 -14.413 8.184 3.810 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.131 6.256 6.496 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.893 4.861 7.178 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.750 4.835 8.703 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.019 3.852 6.840 1.00 29.11 C ATOM 0 H LEU A 73 -12.906 6.233 5.245 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.634 5.385 4.680 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.432 6.985 6.905 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.135 6.610 6.731 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.926 4.590 6.755 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.590 3.809 9.036 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -13.900 5.449 8.999 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.658 5.228 9.160 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.815 2.901 7.332 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.975 4.243 7.189 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.061 3.701 5.761 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.570 7.752 4.217 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.059 8.688 3.288 1.00 35.33 C ATOM 1195 C ARG A 74 -17.429 10.041 3.844 1.00 36.22 C ATOM 1196 O ARG A 74 -18.005 10.915 3.188 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.258 8.064 2.624 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.110 6.737 1.833 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.481 6.771 0.464 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.309 5.409 -0.135 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.633 5.146 -1.226 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.995 6.111 -1.824 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.507 3.883 -1.633 1.00 41.93 N ATOM 0 H ARG A 74 -17.298 7.297 4.768 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.244 8.903 2.597 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.006 7.897 3.399 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.670 8.805 1.938 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.526 6.051 2.447 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.105 6.303 1.728 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.098 7.378 -0.198 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.508 7.259 0.529 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.753 4.625 0.344 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.026 7.056 -1.442 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.464 5.922 -2.674 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.935 3.129 -1.096 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.982 3.671 -2.481 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.012 10.240 5.126 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.195 11.461 5.822 1.00 36.07 C ATOM 1219 C GLY A 75 -15.920 12.240 5.890 1.00 36.16 C ATOM 1220 O GLY A 75 -15.887 13.431 6.146 1.00 36.26 O ATOM 0 H GLY A 75 -16.538 9.523 5.675 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.961 12.055 5.324 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.554 11.258 6.831 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.791 11.544 5.720 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.518 12.020 6.042 1.00 36.19 C ATOM 1226 C GLY A 76 -12.420 11.312 5.353 1.00 36.20 C ATOM 1227 O GLY A 76 -12.222 11.427 4.100 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.705 10.477 6.015 1.00 0.00 O ATOM 0 H GLY A 76 -14.781 10.599 5.336 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.464 13.080 5.795 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.372 11.936 7.119 1.00 36.19 H new TER 1232 GLY A 76