USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 605 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 3 MET CE :methyl 149:sc= -0.78 (180deg=-1.53!) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.905 K(o=-1.7,f=-5.8!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.424 X(o=-0.42,f=-0.31) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 100:sc= 1.05 USER MOD Single : A 46 MET CE :methyl -139:sc= -1.86 (180deg=-4.03!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc=-0.00161 X(o=-0.0016,f=-0.27) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -157:sc= -0.0691 (180deg=-0.422) USER MOD Single : A 70 SER OG : rot 91:sc= 1.21 USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.834! USER MOD Single : A 81 MET CE :methyl 145:sc=-0.00813 (180deg=-1.14) USER MOD Single : A 82 MET CE :methyl 148:sc= -1.53 (180deg=-4.6!) USER MOD Single : A 85 GLN : amide:sc= -0.258 K(o=-0.26,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 24 N MET A 3 -13.565 -3.802 -3.871 1.00 0.00 N ATOM 25 CA MET A 3 -12.443 -4.243 -2.996 1.00 0.00 C ATOM 26 C MET A 3 -12.756 -5.628 -2.427 1.00 0.00 C ATOM 27 O MET A 3 -12.160 -6.060 -1.460 1.00 0.00 O ATOM 28 CB MET A 3 -12.271 -3.248 -1.847 1.00 0.00 C ATOM 29 CG MET A 3 -12.266 -1.822 -2.403 1.00 0.00 C ATOM 30 SD MET A 3 -10.568 -1.194 -2.439 1.00 0.00 S ATOM 31 CE MET A 3 -10.096 -1.909 -4.032 1.00 0.00 C ATOM 0 HA MET A 3 -11.523 -4.288 -3.579 1.00 0.00 H new ATOM 0 HB2 MET A 3 -13.080 -3.366 -1.126 1.00 0.00 H new ATOM 0 HB3 MET A 3 -11.340 -3.446 -1.317 1.00 0.00 H new ATOM 0 HG2 MET A 3 -12.691 -1.810 -3.407 1.00 0.00 H new ATOM 0 HG3 MET A 3 -12.891 -1.177 -1.785 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.365 -1.263 -4.518 1.00 0.00 H new ATOM 0 HE2 MET A 3 -9.660 -2.895 -3.873 1.00 0.00 H new ATOM 0 HE3 MET A 3 -10.978 -2.000 -4.666 1.00 0.00 H new ATOM 41 N THR A 4 -13.685 -6.328 -3.019 1.00 0.00 N ATOM 42 CA THR A 4 -14.031 -7.683 -2.510 1.00 0.00 C ATOM 43 C THR A 4 -13.038 -8.704 -3.065 1.00 0.00 C ATOM 44 O THR A 4 -12.028 -8.995 -2.459 1.00 0.00 O ATOM 45 CB THR A 4 -15.443 -8.055 -2.957 1.00 0.00 C ATOM 46 OG1 THR A 4 -16.386 -7.251 -2.264 1.00 0.00 O ATOM 47 CG2 THR A 4 -15.692 -9.529 -2.645 1.00 0.00 C ATOM 0 H THR A 4 -14.218 -6.020 -3.832 1.00 0.00 H new ATOM 0 HA THR A 4 -13.985 -7.682 -1.421 1.00 0.00 H new ATOM 0 HB THR A 4 -15.549 -7.886 -4.029 1.00 0.00 H new ATOM 0 HG1 THR A 4 -17.292 -7.488 -2.552 1.00 0.00 H new ATOM 0 HG21 THR A 4 -16.699 -9.803 -2.961 1.00 0.00 H new ATOM 0 HG22 THR A 4 -14.965 -10.142 -3.178 1.00 0.00 H new ATOM 0 HG23 THR A 4 -15.591 -9.696 -1.573 1.00 0.00 H new ATOM 55 N ASP A 5 -13.307 -9.250 -4.220 1.00 0.00 N ATOM 56 CA ASP A 5 -12.359 -10.242 -4.800 1.00 0.00 C ATOM 57 C ASP A 5 -10.969 -9.608 -4.867 1.00 0.00 C ATOM 58 O ASP A 5 -9.965 -10.285 -4.952 1.00 0.00 O ATOM 59 CB ASP A 5 -12.817 -10.631 -6.207 1.00 0.00 C ATOM 60 CG ASP A 5 -14.233 -11.206 -6.141 1.00 0.00 C ATOM 61 OD1 ASP A 5 -14.395 -12.265 -5.556 1.00 0.00 O ATOM 62 OD2 ASP A 5 -15.133 -10.579 -6.675 1.00 0.00 O ATOM 0 H ASP A 5 -14.135 -9.054 -4.783 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.330 -11.137 -4.178 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.797 -9.760 -6.862 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.134 -11.366 -6.633 1.00 0.00 H new ATOM 67 N GLN A 6 -10.911 -8.305 -4.824 1.00 0.00 N ATOM 68 CA GLN A 6 -9.601 -7.603 -4.879 1.00 0.00 C ATOM 69 C GLN A 6 -8.740 -8.016 -3.680 1.00 0.00 C ATOM 70 O GLN A 6 -7.575 -8.330 -3.820 1.00 0.00 O ATOM 71 CB GLN A 6 -9.845 -6.095 -4.836 1.00 0.00 C ATOM 72 CG GLN A 6 -8.762 -5.376 -5.643 1.00 0.00 C ATOM 73 CD GLN A 6 -9.343 -4.105 -6.263 1.00 0.00 C ATOM 74 OE1 GLN A 6 -10.544 -3.917 -6.280 1.00 0.00 O ATOM 75 NE2 GLN A 6 -8.537 -3.218 -6.780 1.00 0.00 N ATOM 0 H GLN A 6 -11.724 -7.693 -4.752 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.081 -7.869 -5.799 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.829 -5.864 -5.243 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.837 -5.744 -3.804 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.920 -5.126 -4.998 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.381 -6.033 -6.425 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.529 -3.375 -6.766 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.915 -2.368 -7.198 1.00 0.00 H new ATOM 84 N GLN A 7 -9.303 -8.016 -2.501 1.00 0.00 N ATOM 85 CA GLN A 7 -8.512 -8.404 -1.297 1.00 0.00 C ATOM 86 C GLN A 7 -8.490 -9.930 -1.166 1.00 0.00 C ATOM 87 O GLN A 7 -7.758 -10.482 -0.369 1.00 0.00 O ATOM 88 CB GLN A 7 -9.153 -7.797 -0.047 1.00 0.00 C ATOM 89 CG GLN A 7 -10.574 -8.338 0.108 1.00 0.00 C ATOM 90 CD GLN A 7 -11.280 -7.622 1.259 1.00 0.00 C ATOM 91 OE1 GLN A 7 -10.685 -7.359 2.286 1.00 0.00 O ATOM 92 NE2 GLN A 7 -12.536 -7.293 1.129 1.00 0.00 N ATOM 0 H GLN A 7 -10.275 -7.765 -2.320 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.492 -8.034 -1.401 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -8.561 -8.042 0.835 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -9.172 -6.710 -0.126 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -11.131 -8.193 -0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.545 -9.411 0.298 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -13.035 -7.514 0.267 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -13.019 -6.815 1.889 1.00 0.00 H new ATOM 101 N ALA A 8 -9.288 -10.616 -1.939 1.00 0.00 N ATOM 102 CA ALA A 8 -9.310 -12.103 -1.853 1.00 0.00 C ATOM 103 C ALA A 8 -8.274 -12.689 -2.813 1.00 0.00 C ATOM 104 O ALA A 8 -7.895 -13.839 -2.705 1.00 0.00 O ATOM 105 CB ALA A 8 -10.702 -12.615 -2.232 1.00 0.00 C ATOM 0 H ALA A 8 -9.925 -10.211 -2.625 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.073 -12.409 -0.834 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.719 -13.703 -2.169 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -11.441 -12.200 -1.547 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.938 -12.307 -3.250 1.00 0.00 H new ATOM 111 N GLU A 9 -7.812 -11.910 -3.752 1.00 0.00 N ATOM 112 CA GLU A 9 -6.803 -12.424 -4.719 1.00 0.00 C ATOM 113 C GLU A 9 -5.407 -12.332 -4.099 1.00 0.00 C ATOM 114 O GLU A 9 -4.776 -13.329 -3.812 1.00 0.00 O ATOM 115 CB GLU A 9 -6.850 -11.587 -5.998 1.00 0.00 C ATOM 116 CG GLU A 9 -7.498 -12.403 -7.118 1.00 0.00 C ATOM 117 CD GLU A 9 -6.420 -13.183 -7.870 1.00 0.00 C ATOM 118 OE1 GLU A 9 -5.262 -12.816 -7.758 1.00 0.00 O ATOM 119 OE2 GLU A 9 -6.771 -14.137 -8.547 1.00 0.00 O ATOM 0 H GLU A 9 -8.090 -10.939 -3.891 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.026 -13.464 -4.957 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.416 -10.672 -5.826 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.842 -11.288 -6.287 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.235 -13.090 -6.702 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.029 -11.742 -7.803 1.00 0.00 H new ATOM 126 N ALA A 10 -4.918 -11.139 -3.894 1.00 0.00 N ATOM 127 CA ALA A 10 -3.562 -10.980 -3.297 1.00 0.00 C ATOM 128 C ALA A 10 -3.509 -11.687 -1.939 1.00 0.00 C ATOM 129 O ALA A 10 -2.598 -12.439 -1.656 1.00 0.00 O ATOM 130 CB ALA A 10 -3.264 -9.491 -3.104 1.00 0.00 C ATOM 0 H ALA A 10 -5.400 -10.267 -4.114 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.821 -11.421 -3.963 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.272 -9.372 -2.667 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.299 -8.985 -4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.008 -9.054 -2.438 1.00 0.00 H new ATOM 136 N ARG A 11 -4.476 -11.446 -1.097 1.00 0.00 N ATOM 137 CA ARG A 11 -4.479 -12.097 0.244 1.00 0.00 C ATOM 138 C ARG A 11 -4.353 -13.614 0.087 1.00 0.00 C ATOM 139 O ARG A 11 -3.873 -14.299 0.967 1.00 0.00 O ATOM 140 CB ARG A 11 -5.787 -11.769 0.965 1.00 0.00 C ATOM 141 CG ARG A 11 -5.649 -12.105 2.450 1.00 0.00 C ATOM 142 CD ARG A 11 -6.625 -11.252 3.261 1.00 0.00 C ATOM 143 NE ARG A 11 -7.842 -12.051 3.573 1.00 0.00 N ATOM 144 CZ ARG A 11 -8.737 -11.583 4.399 1.00 0.00 C ATOM 145 NH1 ARG A 11 -8.775 -10.306 4.664 1.00 0.00 N ATOM 146 NH2 ARG A 11 -9.595 -12.391 4.959 1.00 0.00 N ATOM 0 H ARG A 11 -5.265 -10.826 -1.280 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.635 -11.725 0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.028 -10.713 0.841 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.608 -12.337 0.528 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.852 -13.163 2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.627 -11.921 2.782 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.151 -10.916 4.183 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.898 -10.359 2.699 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.976 -12.965 3.141 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.105 -9.674 4.225 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.475 -9.940 5.310 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.566 -13.389 4.751 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.294 -12.024 5.605 1.00 0.00 H new ATOM 160 N ALA A 12 -4.787 -14.147 -1.022 1.00 0.00 N ATOM 161 CA ALA A 12 -4.697 -15.621 -1.225 1.00 0.00 C ATOM 162 C ALA A 12 -3.263 -16.094 -0.968 1.00 0.00 C ATOM 163 O ALA A 12 -3.041 -17.120 -0.355 1.00 0.00 O ATOM 164 CB ALA A 12 -5.098 -15.964 -2.660 1.00 0.00 C ATOM 0 H ALA A 12 -5.200 -13.626 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.370 -16.121 -0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.032 -17.042 -2.808 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.121 -15.635 -2.840 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.427 -15.460 -3.356 1.00 0.00 H new ATOM 170 N PHE A 13 -2.288 -15.362 -1.431 1.00 0.00 N ATOM 171 CA PHE A 13 -0.874 -15.784 -1.210 1.00 0.00 C ATOM 172 C PHE A 13 -0.380 -15.246 0.136 1.00 0.00 C ATOM 173 O PHE A 13 0.442 -15.853 0.792 1.00 0.00 O ATOM 174 CB PHE A 13 0.010 -15.231 -2.331 1.00 0.00 C ATOM 175 CG PHE A 13 -0.773 -15.191 -3.622 1.00 0.00 C ATOM 176 CD1 PHE A 13 -1.574 -16.278 -3.990 1.00 0.00 C ATOM 177 CD2 PHE A 13 -0.697 -14.066 -4.450 1.00 0.00 C ATOM 178 CE1 PHE A 13 -2.298 -16.240 -5.187 1.00 0.00 C ATOM 179 CE2 PHE A 13 -1.421 -14.027 -5.647 1.00 0.00 C ATOM 180 CZ PHE A 13 -2.222 -15.114 -6.016 1.00 0.00 C ATOM 0 H PHE A 13 -2.407 -14.493 -1.951 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.822 -16.873 -1.208 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.357 -14.230 -2.074 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.896 -15.855 -2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.633 -17.146 -3.350 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.079 -13.227 -4.165 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.915 -17.079 -5.471 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.362 -13.158 -6.286 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.781 -15.084 -6.940 1.00 0.00 H new ATOM 190 N LEU A 14 -0.874 -14.113 0.552 1.00 0.00 N ATOM 191 CA LEU A 14 -0.430 -13.538 1.853 1.00 0.00 C ATOM 192 C LEU A 14 -1.253 -14.149 2.988 1.00 0.00 C ATOM 193 O LEU A 14 -2.194 -13.554 3.476 1.00 0.00 O ATOM 194 CB LEU A 14 -0.627 -12.021 1.833 1.00 0.00 C ATOM 195 CG LEU A 14 -0.155 -11.466 0.489 1.00 0.00 C ATOM 196 CD1 LEU A 14 -0.260 -9.940 0.499 1.00 0.00 C ATOM 197 CD2 LEU A 14 1.301 -11.875 0.253 1.00 0.00 C ATOM 0 H LEU A 14 -1.566 -13.560 0.047 1.00 0.00 H new ATOM 0 HA LEU A 14 0.625 -13.763 2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.678 -11.777 1.991 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.067 -11.560 2.646 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.781 -11.867 -0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.077 -9.546 -0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.296 -9.648 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.365 -9.538 1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.639 -11.480 -0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.925 -11.474 1.051 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.377 -12.962 0.244 1.00 0.00 H new ATOM 209 N SER A 15 -0.908 -15.336 3.410 1.00 0.00 N ATOM 210 CA SER A 15 -1.670 -15.989 4.512 1.00 0.00 C ATOM 211 C SER A 15 -1.942 -14.970 5.622 1.00 0.00 C ATOM 212 O SER A 15 -1.385 -13.890 5.637 1.00 0.00 O ATOM 213 CB SER A 15 -0.853 -17.152 5.075 1.00 0.00 C ATOM 214 OG SER A 15 -0.712 -18.154 4.076 1.00 0.00 O ATOM 0 H SER A 15 -0.130 -15.882 3.038 1.00 0.00 H new ATOM 0 HA SER A 15 -2.618 -16.363 4.126 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.128 -16.801 5.395 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.346 -17.566 5.954 1.00 0.00 H new ATOM 0 HG SER A 15 -0.187 -18.901 4.433 1.00 0.00 H new ATOM 220 N GLU A 16 -2.794 -15.306 6.551 1.00 0.00 N ATOM 221 CA GLU A 16 -3.104 -14.357 7.659 1.00 0.00 C ATOM 222 C GLU A 16 -1.838 -14.093 8.478 1.00 0.00 C ATOM 223 O GLU A 16 -1.698 -13.064 9.107 1.00 0.00 O ATOM 224 CB GLU A 16 -4.176 -14.965 8.564 1.00 0.00 C ATOM 225 CG GLU A 16 -4.657 -13.914 9.567 1.00 0.00 C ATOM 226 CD GLU A 16 -4.693 -14.523 10.969 1.00 0.00 C ATOM 227 OE1 GLU A 16 -5.064 -15.680 11.081 1.00 0.00 O ATOM 228 OE2 GLU A 16 -4.352 -13.822 11.908 1.00 0.00 O ATOM 0 H GLU A 16 -3.289 -16.197 6.591 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.468 -13.418 7.241 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.014 -15.320 7.964 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.773 -15.829 9.092 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.992 -13.050 9.551 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.649 -13.558 9.289 1.00 0.00 H new ATOM 235 N GLU A 17 -0.916 -15.016 8.476 1.00 0.00 N ATOM 236 CA GLU A 17 0.338 -14.818 9.256 1.00 0.00 C ATOM 237 C GLU A 17 1.212 -13.768 8.567 1.00 0.00 C ATOM 238 O GLU A 17 1.899 -12.998 9.209 1.00 0.00 O ATOM 239 CB GLU A 17 1.099 -16.143 9.336 1.00 0.00 C ATOM 240 CG GLU A 17 2.027 -16.129 10.552 1.00 0.00 C ATOM 241 CD GLU A 17 3.212 -17.064 10.302 1.00 0.00 C ATOM 242 OE1 GLU A 17 4.000 -16.765 9.420 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.311 -18.062 10.997 1.00 0.00 O ATOM 0 H GLU A 17 -0.977 -15.898 7.968 1.00 0.00 H new ATOM 0 HA GLU A 17 0.090 -14.477 10.261 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.397 -16.973 9.411 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.678 -16.297 8.426 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.383 -15.116 10.739 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.482 -16.445 11.442 1.00 0.00 H new ATOM 250 N MET A 18 1.194 -13.730 7.263 1.00 0.00 N ATOM 251 CA MET A 18 2.025 -12.730 6.535 1.00 0.00 C ATOM 252 C MET A 18 1.538 -11.316 6.870 1.00 0.00 C ATOM 253 O MET A 18 2.304 -10.471 7.289 1.00 0.00 O ATOM 254 CB MET A 18 1.903 -12.969 5.027 1.00 0.00 C ATOM 255 CG MET A 18 2.962 -12.145 4.290 1.00 0.00 C ATOM 256 SD MET A 18 2.188 -10.678 3.568 1.00 0.00 S ATOM 257 CE MET A 18 3.699 -9.916 2.927 1.00 0.00 C ATOM 0 H MET A 18 0.640 -14.348 6.670 1.00 0.00 H new ATOM 0 HA MET A 18 3.067 -12.834 6.838 1.00 0.00 H new ATOM 0 HB2 MET A 18 2.032 -14.028 4.805 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.907 -12.690 4.684 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.753 -11.850 4.979 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.427 -12.746 3.509 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.451 -8.978 2.431 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.386 -9.721 3.751 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.172 -10.590 2.213 1.00 0.00 H new ATOM 267 N ILE A 19 0.272 -11.053 6.689 1.00 0.00 N ATOM 268 CA ILE A 19 -0.257 -9.695 6.998 1.00 0.00 C ATOM 269 C ILE A 19 -0.093 -9.409 8.490 1.00 0.00 C ATOM 270 O ILE A 19 0.110 -8.283 8.898 1.00 0.00 O ATOM 271 CB ILE A 19 -1.740 -9.627 6.627 1.00 0.00 C ATOM 272 CG1 ILE A 19 -1.957 -10.291 5.265 1.00 0.00 C ATOM 273 CG2 ILE A 19 -2.182 -8.165 6.557 1.00 0.00 C ATOM 274 CD1 ILE A 19 -2.972 -11.427 5.406 1.00 0.00 C ATOM 0 H ILE A 19 -0.417 -11.719 6.341 1.00 0.00 H new ATOM 0 HA ILE A 19 0.296 -8.953 6.423 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.327 -10.148 7.383 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.315 -9.557 4.544 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.013 -10.678 4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.238 -8.117 6.293 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.028 -7.692 7.527 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.595 -7.643 5.802 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.126 -11.900 4.436 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.595 -12.166 6.114 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.918 -11.026 5.769 1.00 0.00 H new ATOM 286 N ALA A 20 -0.178 -10.419 9.311 1.00 0.00 N ATOM 287 CA ALA A 20 -0.026 -10.201 10.776 1.00 0.00 C ATOM 288 C ALA A 20 1.315 -9.518 11.052 1.00 0.00 C ATOM 289 O ALA A 20 1.425 -8.672 11.917 1.00 0.00 O ATOM 290 CB ALA A 20 -0.069 -11.549 11.498 1.00 0.00 C ATOM 0 H ALA A 20 -0.346 -11.385 9.030 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.838 -9.569 11.137 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.042 -11.391 12.571 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.023 -12.037 11.300 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.743 -12.181 11.138 1.00 0.00 H new ATOM 296 N GLU A 21 2.336 -9.877 10.322 1.00 0.00 N ATOM 297 CA GLU A 21 3.668 -9.246 10.545 1.00 0.00 C ATOM 298 C GLU A 21 3.782 -7.979 9.695 1.00 0.00 C ATOM 299 O GLU A 21 4.671 -7.172 9.882 1.00 0.00 O ATOM 300 CB GLU A 21 4.771 -10.229 10.142 1.00 0.00 C ATOM 301 CG GLU A 21 5.339 -10.904 11.392 1.00 0.00 C ATOM 302 CD GLU A 21 4.503 -12.139 11.730 1.00 0.00 C ATOM 303 OE1 GLU A 21 3.553 -12.402 11.011 1.00 0.00 O ATOM 304 OE2 GLU A 21 4.826 -12.801 12.703 1.00 0.00 O ATOM 0 H GLU A 21 2.306 -10.579 9.582 1.00 0.00 H new ATOM 0 HA GLU A 21 3.776 -8.988 11.599 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.371 -10.980 9.461 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.563 -9.704 9.608 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.377 -11.190 11.224 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.332 -10.207 12.230 1.00 0.00 H new ATOM 311 N PHE A 22 2.891 -7.798 8.758 1.00 0.00 N ATOM 312 CA PHE A 22 2.951 -6.583 7.896 1.00 0.00 C ATOM 313 C PHE A 22 2.269 -5.412 8.606 1.00 0.00 C ATOM 314 O PHE A 22 2.495 -4.262 8.282 1.00 0.00 O ATOM 315 CB PHE A 22 2.234 -6.863 6.572 1.00 0.00 C ATOM 316 CG PHE A 22 3.111 -6.423 5.423 1.00 0.00 C ATOM 317 CD1 PHE A 22 4.447 -6.834 5.365 1.00 0.00 C ATOM 318 CD2 PHE A 22 2.586 -5.602 4.417 1.00 0.00 C ATOM 319 CE1 PHE A 22 5.259 -6.428 4.300 1.00 0.00 C ATOM 320 CE2 PHE A 22 3.399 -5.195 3.352 1.00 0.00 C ATOM 321 CZ PHE A 22 4.736 -5.607 3.294 1.00 0.00 C ATOM 0 H PHE A 22 2.124 -8.439 8.552 1.00 0.00 H new ATOM 0 HA PHE A 22 3.993 -6.329 7.702 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.009 -7.926 6.486 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.283 -6.332 6.542 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.852 -7.465 6.142 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.555 -5.283 4.463 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.289 -6.748 4.254 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.995 -4.563 2.575 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.363 -5.292 2.474 1.00 0.00 H new ATOM 331 N LYS A 23 1.433 -5.690 9.569 1.00 0.00 N ATOM 332 CA LYS A 23 0.739 -4.589 10.294 1.00 0.00 C ATOM 333 C LYS A 23 1.722 -3.888 11.235 1.00 0.00 C ATOM 334 O LYS A 23 1.378 -2.940 11.911 1.00 0.00 O ATOM 335 CB LYS A 23 -0.420 -5.170 11.110 1.00 0.00 C ATOM 336 CG LYS A 23 0.132 -5.919 12.324 1.00 0.00 C ATOM 337 CD LYS A 23 -0.202 -5.142 13.599 1.00 0.00 C ATOM 338 CE LYS A 23 -0.757 -6.102 14.652 1.00 0.00 C ATOM 339 NZ LYS A 23 -2.187 -5.779 14.914 1.00 0.00 N ATOM 0 H LYS A 23 1.201 -6.632 9.885 1.00 0.00 H new ATOM 0 HA LYS A 23 0.355 -3.868 9.572 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.086 -4.371 11.435 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.011 -5.845 10.491 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.297 -6.920 12.373 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.211 -6.039 12.231 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.691 -4.645 13.979 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.932 -4.362 13.382 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.663 -7.131 14.306 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.180 -6.021 15.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.565 -6.432 15.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.264 -4.802 15.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.732 -5.878 14.034 1.00 0.00 H new ATOM 353 N ALA A 24 2.942 -4.349 11.288 1.00 0.00 N ATOM 354 CA ALA A 24 3.941 -3.708 12.190 1.00 0.00 C ATOM 355 C ALA A 24 4.601 -2.528 11.474 1.00 0.00 C ATOM 356 O ALA A 24 4.602 -1.416 11.963 1.00 0.00 O ATOM 357 CB ALA A 24 5.010 -4.733 12.574 1.00 0.00 C ATOM 0 H ALA A 24 3.290 -5.140 10.747 1.00 0.00 H new ATOM 0 HA ALA A 24 3.438 -3.349 13.088 1.00 0.00 H new ATOM 0 HB1 ALA A 24 5.741 -4.266 13.234 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.541 -5.572 13.088 1.00 0.00 H new ATOM 0 HB3 ALA A 24 5.510 -5.092 11.674 1.00 0.00 H new ATOM 363 N ALA A 25 5.165 -2.761 10.322 1.00 0.00 N ATOM 364 CA ALA A 25 5.830 -1.654 9.577 1.00 0.00 C ATOM 365 C ALA A 25 4.772 -0.725 8.980 1.00 0.00 C ATOM 366 O ALA A 25 5.079 0.344 8.488 1.00 0.00 O ATOM 367 CB ALA A 25 6.683 -2.240 8.453 1.00 0.00 C ATOM 0 H ALA A 25 5.195 -3.671 9.863 1.00 0.00 H new ATOM 0 HA ALA A 25 6.463 -1.088 10.261 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.170 -1.432 7.907 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.440 -2.900 8.877 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.048 -2.807 7.772 1.00 0.00 H new ATOM 373 N PHE A 26 3.530 -1.121 9.013 1.00 0.00 N ATOM 374 CA PHE A 26 2.458 -0.258 8.443 1.00 0.00 C ATOM 375 C PHE A 26 1.933 0.690 9.523 1.00 0.00 C ATOM 376 O PHE A 26 1.511 1.795 9.242 1.00 0.00 O ATOM 377 CB PHE A 26 1.314 -1.137 7.934 1.00 0.00 C ATOM 378 CG PHE A 26 0.317 -0.289 7.183 1.00 0.00 C ATOM 379 CD1 PHE A 26 0.596 0.132 5.877 1.00 0.00 C ATOM 380 CD2 PHE A 26 -0.891 0.074 7.791 1.00 0.00 C ATOM 381 CE1 PHE A 26 -0.332 0.915 5.180 1.00 0.00 C ATOM 382 CE2 PHE A 26 -1.818 0.857 7.094 1.00 0.00 C ATOM 383 CZ PHE A 26 -1.539 1.278 5.789 1.00 0.00 C ATOM 0 H PHE A 26 3.211 -2.005 9.410 1.00 0.00 H new ATOM 0 HA PHE A 26 2.864 0.326 7.617 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.705 -1.919 7.283 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.825 -1.635 8.771 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.527 -0.147 5.407 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.107 -0.250 8.798 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.117 1.239 4.172 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.749 1.137 7.564 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.255 1.883 5.252 1.00 0.00 H new ATOM 393 N ASP A 27 1.951 0.266 10.757 1.00 0.00 N ATOM 394 CA ASP A 27 1.449 1.143 11.854 1.00 0.00 C ATOM 395 C ASP A 27 2.426 2.299 12.078 1.00 0.00 C ATOM 396 O ASP A 27 2.056 3.354 12.555 1.00 0.00 O ATOM 397 CB ASP A 27 1.323 0.327 13.141 1.00 0.00 C ATOM 398 CG ASP A 27 -0.139 0.305 13.593 1.00 0.00 C ATOM 399 OD1 ASP A 27 -0.787 1.333 13.485 1.00 0.00 O ATOM 400 OD2 ASP A 27 -0.584 -0.739 14.041 1.00 0.00 O ATOM 0 H ASP A 27 2.291 -0.649 11.053 1.00 0.00 H new ATOM 0 HA ASP A 27 0.473 1.543 11.578 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.678 -0.690 12.975 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.949 0.760 13.921 1.00 0.00 H new ATOM 405 N MET A 28 3.672 2.113 11.741 1.00 0.00 N ATOM 406 CA MET A 28 4.668 3.204 11.938 1.00 0.00 C ATOM 407 C MET A 28 4.379 4.343 10.958 1.00 0.00 C ATOM 408 O MET A 28 4.838 5.455 11.131 1.00 0.00 O ATOM 409 CB MET A 28 6.077 2.664 11.683 1.00 0.00 C ATOM 410 CG MET A 28 6.190 1.239 12.225 1.00 0.00 C ATOM 411 SD MET A 28 7.935 0.771 12.326 1.00 0.00 S ATOM 412 CE MET A 28 7.745 -0.554 13.543 1.00 0.00 C ATOM 0 H MET A 28 4.044 1.253 11.338 1.00 0.00 H new ATOM 0 HA MET A 28 4.599 3.575 12.961 1.00 0.00 H new ATOM 0 HB2 MET A 28 6.293 2.675 10.615 1.00 0.00 H new ATOM 0 HB3 MET A 28 6.815 3.306 12.164 1.00 0.00 H new ATOM 0 HG2 MET A 28 5.727 1.175 13.210 1.00 0.00 H new ATOM 0 HG3 MET A 28 5.654 0.547 11.575 1.00 0.00 H new ATOM 0 HE1 MET A 28 8.719 -0.993 13.758 1.00 0.00 H new ATOM 0 HE2 MET A 28 7.320 -0.147 14.461 1.00 0.00 H new ATOM 0 HE3 MET A 28 7.081 -1.321 13.145 1.00 0.00 H new ATOM 422 N PHE A 29 3.624 4.075 9.929 1.00 0.00 N ATOM 423 CA PHE A 29 3.310 5.143 8.937 1.00 0.00 C ATOM 424 C PHE A 29 2.034 5.875 9.353 1.00 0.00 C ATOM 425 O PHE A 29 2.067 7.029 9.732 1.00 0.00 O ATOM 426 CB PHE A 29 3.110 4.512 7.558 1.00 0.00 C ATOM 427 CG PHE A 29 4.374 4.666 6.747 1.00 0.00 C ATOM 428 CD1 PHE A 29 5.486 3.863 7.026 1.00 0.00 C ATOM 429 CD2 PHE A 29 4.434 5.612 5.717 1.00 0.00 C ATOM 430 CE1 PHE A 29 6.657 4.004 6.274 1.00 0.00 C ATOM 431 CE2 PHE A 29 5.605 5.753 4.965 1.00 0.00 C ATOM 432 CZ PHE A 29 6.718 4.950 5.242 1.00 0.00 C ATOM 0 H PHE A 29 3.211 3.164 9.732 1.00 0.00 H new ATOM 0 HA PHE A 29 4.135 5.854 8.898 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.858 3.457 7.662 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.275 4.990 7.045 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.440 3.134 7.822 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.577 6.233 5.503 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.514 3.384 6.489 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.651 6.482 4.170 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.622 5.059 4.661 1.00 0.00 H new ATOM 442 N ASP A 30 0.908 5.215 9.282 1.00 0.00 N ATOM 443 CA ASP A 30 -0.374 5.872 9.670 1.00 0.00 C ATOM 444 C ASP A 30 -0.161 6.709 10.933 1.00 0.00 C ATOM 445 O ASP A 30 0.687 6.410 11.750 1.00 0.00 O ATOM 446 CB ASP A 30 -1.435 4.802 9.940 1.00 0.00 C ATOM 447 CG ASP A 30 -1.128 4.095 11.262 1.00 0.00 C ATOM 448 OD1 ASP A 30 0.026 4.101 11.659 1.00 0.00 O ATOM 449 OD2 ASP A 30 -2.050 3.562 11.854 1.00 0.00 O ATOM 0 H ASP A 30 0.821 4.247 8.971 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.708 6.519 8.859 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.424 5.259 9.982 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.452 4.079 9.125 1.00 0.00 H new ATOM 454 N ALA A 31 -0.921 7.756 11.098 1.00 0.00 N ATOM 455 CA ALA A 31 -0.758 8.611 12.308 1.00 0.00 C ATOM 456 C ALA A 31 -1.996 9.492 12.476 1.00 0.00 C ATOM 457 O ALA A 31 -2.746 9.350 13.422 1.00 0.00 O ATOM 458 CB ALA A 31 0.480 9.494 12.143 1.00 0.00 C ATOM 0 H ALA A 31 -1.647 8.057 10.448 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.639 7.980 13.189 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.601 10.120 13.027 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.362 8.865 12.020 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.361 10.127 11.264 1.00 0.00 H new ATOM 464 N ASP A 32 -2.218 10.401 11.567 1.00 0.00 N ATOM 465 CA ASP A 32 -3.410 11.288 11.676 1.00 0.00 C ATOM 466 C ASP A 32 -4.597 10.634 10.968 1.00 0.00 C ATOM 467 O ASP A 32 -5.372 11.289 10.300 1.00 0.00 O ATOM 468 CB ASP A 32 -3.106 12.637 11.021 1.00 0.00 C ATOM 469 CG ASP A 32 -2.358 13.529 12.013 1.00 0.00 C ATOM 470 OD1 ASP A 32 -1.803 12.995 12.958 1.00 0.00 O ATOM 471 OD2 ASP A 32 -2.355 14.733 11.811 1.00 0.00 O ATOM 0 H ASP A 32 -1.626 10.568 10.754 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.653 11.442 12.727 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -2.505 12.490 10.123 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.033 13.119 10.709 1.00 0.00 H new ATOM 476 N GLY A 33 -4.746 9.345 11.106 1.00 0.00 N ATOM 477 CA GLY A 33 -5.884 8.651 10.440 1.00 0.00 C ATOM 478 C GLY A 33 -6.259 7.399 11.234 1.00 0.00 C ATOM 479 O GLY A 33 -7.269 7.360 11.910 1.00 0.00 O ATOM 0 H GLY A 33 -4.129 8.743 11.651 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.741 9.321 10.372 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.610 8.379 9.421 1.00 0.00 H new ATOM 483 N GLY A 34 -5.457 6.372 11.158 1.00 0.00 N ATOM 484 CA GLY A 34 -5.770 5.123 11.908 1.00 0.00 C ATOM 485 C GLY A 34 -5.956 3.968 10.921 1.00 0.00 C ATOM 486 O GLY A 34 -6.901 3.210 11.011 1.00 0.00 O ATOM 0 H GLY A 34 -4.598 6.344 10.609 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.964 4.893 12.605 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.675 5.259 12.500 1.00 0.00 H new ATOM 490 N GLY A 35 -5.061 3.830 9.982 1.00 0.00 N ATOM 491 CA GLY A 35 -5.186 2.726 8.989 1.00 0.00 C ATOM 492 C GLY A 35 -5.203 3.311 7.575 1.00 0.00 C ATOM 493 O GLY A 35 -5.983 2.909 6.735 1.00 0.00 O ATOM 0 H GLY A 35 -4.248 4.434 9.859 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.354 2.030 9.096 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.100 2.160 9.171 1.00 0.00 H new ATOM 497 N ASP A 36 -4.350 4.261 7.309 1.00 0.00 N ATOM 498 CA ASP A 36 -4.316 4.877 5.952 1.00 0.00 C ATOM 499 C ASP A 36 -3.174 5.893 5.888 1.00 0.00 C ATOM 500 O ASP A 36 -2.823 6.507 6.877 1.00 0.00 O ATOM 501 CB ASP A 36 -5.646 5.581 5.677 1.00 0.00 C ATOM 502 CG ASP A 36 -6.002 6.480 6.863 1.00 0.00 C ATOM 503 OD1 ASP A 36 -6.258 5.947 7.929 1.00 0.00 O ATOM 504 OD2 ASP A 36 -6.014 7.687 6.682 1.00 0.00 O ATOM 0 H ASP A 36 -3.674 4.638 7.973 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.157 4.102 5.202 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.574 6.175 4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.433 4.844 5.516 1.00 0.00 H new ATOM 509 N ILE A 37 -2.591 6.079 4.734 1.00 0.00 N ATOM 510 CA ILE A 37 -1.470 7.055 4.618 1.00 0.00 C ATOM 511 C ILE A 37 -1.661 7.912 3.363 1.00 0.00 C ATOM 512 O ILE A 37 -2.062 7.428 2.322 1.00 0.00 O ATOM 513 CB ILE A 37 -0.142 6.301 4.519 1.00 0.00 C ATOM 514 CG1 ILE A 37 0.003 5.366 5.721 1.00 0.00 C ATOM 515 CG2 ILE A 37 1.012 7.303 4.513 1.00 0.00 C ATOM 516 CD1 ILE A 37 0.490 3.996 5.246 1.00 0.00 C ATOM 0 H ILE A 37 -2.842 5.599 3.870 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.460 7.697 5.499 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.123 5.717 3.599 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.708 5.786 6.439 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.953 5.266 6.235 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.959 6.767 4.443 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.909 7.972 3.658 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.993 7.886 5.434 1.00 0.00 H new ATOM 0 HD11 ILE A 37 0.593 3.330 6.102 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.231 3.576 4.545 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.456 4.104 4.752 1.00 0.00 H new ATOM 528 N SER A 38 -1.369 9.180 3.453 1.00 0.00 N ATOM 529 CA SER A 38 -1.526 10.069 2.267 1.00 0.00 C ATOM 530 C SER A 38 -0.152 10.341 1.650 1.00 0.00 C ATOM 531 O SER A 38 0.870 10.083 2.254 1.00 0.00 O ATOM 532 CB SER A 38 -2.159 11.391 2.702 1.00 0.00 C ATOM 533 OG SER A 38 -3.240 11.126 3.586 1.00 0.00 O ATOM 0 H SER A 38 -1.028 9.640 4.297 1.00 0.00 H new ATOM 0 HA SER A 38 -2.167 9.584 1.531 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.416 12.018 3.195 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.513 11.942 1.831 1.00 0.00 H new ATOM 0 HG SER A 38 -3.647 11.972 3.868 1.00 0.00 H new ATOM 539 N THR A 39 -0.119 10.860 0.454 1.00 0.00 N ATOM 540 CA THR A 39 1.191 11.144 -0.197 1.00 0.00 C ATOM 541 C THR A 39 1.990 12.122 0.667 1.00 0.00 C ATOM 542 O THR A 39 3.184 12.279 0.501 1.00 0.00 O ATOM 543 CB THR A 39 0.954 11.761 -1.577 1.00 0.00 C ATOM 544 OG1 THR A 39 0.448 13.080 -1.424 1.00 0.00 O ATOM 545 CG2 THR A 39 -0.055 10.913 -2.353 1.00 0.00 C ATOM 0 H THR A 39 -0.941 11.100 -0.100 1.00 0.00 H new ATOM 0 HA THR A 39 1.750 10.214 -0.306 1.00 0.00 H new ATOM 0 HB THR A 39 1.895 11.793 -2.126 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.297 13.477 -2.307 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.222 11.355 -3.335 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.334 9.902 -2.471 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.997 10.878 -1.806 1.00 0.00 H new ATOM 553 N LYS A 40 1.344 12.780 1.592 1.00 0.00 N ATOM 554 CA LYS A 40 2.071 13.745 2.464 1.00 0.00 C ATOM 555 C LYS A 40 3.231 13.027 3.154 1.00 0.00 C ATOM 556 O LYS A 40 4.387 13.305 2.897 1.00 0.00 O ATOM 557 CB LYS A 40 1.112 14.302 3.520 1.00 0.00 C ATOM 558 CG LYS A 40 1.903 15.105 4.556 1.00 0.00 C ATOM 559 CD LYS A 40 1.035 16.247 5.087 1.00 0.00 C ATOM 560 CE LYS A 40 1.699 16.863 6.321 1.00 0.00 C ATOM 561 NZ LYS A 40 1.191 18.249 6.520 1.00 0.00 N ATOM 0 H LYS A 40 0.346 12.691 1.781 1.00 0.00 H new ATOM 0 HA LYS A 40 2.458 14.565 1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.363 14.937 3.047 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.577 13.487 4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.211 14.457 5.376 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.812 15.504 4.106 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.902 17.006 4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.043 15.875 5.343 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.487 16.257 7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.782 16.876 6.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.642 18.667 7.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.415 18.824 5.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.160 18.225 6.658 1.00 0.00 H new ATOM 575 N GLU A 41 2.935 12.100 4.022 1.00 0.00 N ATOM 576 CA GLU A 41 4.021 11.360 4.722 1.00 0.00 C ATOM 577 C GLU A 41 4.473 10.187 3.849 1.00 0.00 C ATOM 578 O GLU A 41 5.651 9.939 3.683 1.00 0.00 O ATOM 579 CB GLU A 41 3.499 10.829 6.059 1.00 0.00 C ATOM 580 CG GLU A 41 3.777 11.854 7.160 1.00 0.00 C ATOM 581 CD GLU A 41 2.656 11.806 8.200 1.00 0.00 C ATOM 582 OE1 GLU A 41 1.554 11.432 7.836 1.00 0.00 O ATOM 583 OE2 GLU A 41 2.920 12.143 9.342 1.00 0.00 O ATOM 0 H GLU A 41 1.987 11.823 4.277 1.00 0.00 H new ATOM 0 HA GLU A 41 4.862 12.029 4.903 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.429 10.633 5.992 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.982 9.882 6.299 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.736 11.643 7.634 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.847 12.854 6.731 1.00 0.00 H new ATOM 590 N LEU A 42 3.540 9.469 3.287 1.00 0.00 N ATOM 591 CA LEU A 42 3.900 8.313 2.418 1.00 0.00 C ATOM 592 C LEU A 42 5.022 8.725 1.463 1.00 0.00 C ATOM 593 O LEU A 42 5.834 7.916 1.057 1.00 0.00 O ATOM 594 CB LEU A 42 2.661 7.890 1.617 1.00 0.00 C ATOM 595 CG LEU A 42 3.054 6.923 0.495 1.00 0.00 C ATOM 596 CD1 LEU A 42 2.560 5.516 0.837 1.00 0.00 C ATOM 597 CD2 LEU A 42 2.409 7.383 -0.815 1.00 0.00 C ATOM 0 H LEU A 42 2.539 9.634 3.393 1.00 0.00 H new ATOM 0 HA LEU A 42 4.242 7.478 3.029 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.937 7.414 2.279 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.176 8.770 1.194 1.00 0.00 H new ATOM 0 HG LEU A 42 4.139 6.910 0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.840 4.828 0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.013 5.189 1.773 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.475 5.527 0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.685 6.698 -1.617 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.325 7.392 -0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.757 8.387 -1.059 1.00 0.00 H new ATOM 609 N GLY A 43 5.076 9.975 1.097 1.00 0.00 N ATOM 610 CA GLY A 43 6.145 10.431 0.165 1.00 0.00 C ATOM 611 C GLY A 43 7.319 11.003 0.960 1.00 0.00 C ATOM 612 O GLY A 43 8.454 10.949 0.530 1.00 0.00 O ATOM 0 H GLY A 43 4.427 10.700 1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.483 9.597 -0.450 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.750 11.188 -0.513 1.00 0.00 H new ATOM 616 N THR A 44 7.059 11.557 2.114 1.00 0.00 N ATOM 617 CA THR A 44 8.163 12.137 2.931 1.00 0.00 C ATOM 618 C THR A 44 8.808 11.039 3.781 1.00 0.00 C ATOM 619 O THR A 44 9.953 10.683 3.584 1.00 0.00 O ATOM 620 CB THR A 44 7.598 13.229 3.844 1.00 0.00 C ATOM 621 OG1 THR A 44 6.692 14.036 3.106 1.00 0.00 O ATOM 622 CG2 THR A 44 8.738 14.096 4.379 1.00 0.00 C ATOM 0 H THR A 44 6.129 11.633 2.526 1.00 0.00 H new ATOM 0 HA THR A 44 8.916 12.567 2.271 1.00 0.00 H new ATOM 0 HB THR A 44 7.076 12.767 4.682 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.773 13.757 3.300 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.331 14.872 5.028 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.432 13.475 4.946 1.00 0.00 H new ATOM 0 HG23 THR A 44 9.264 14.560 3.545 1.00 0.00 H new ATOM 630 N VAL A 45 8.085 10.500 4.725 1.00 0.00 N ATOM 631 CA VAL A 45 8.663 9.425 5.581 1.00 0.00 C ATOM 632 C VAL A 45 9.416 8.432 4.698 1.00 0.00 C ATOM 633 O VAL A 45 10.373 7.813 5.118 1.00 0.00 O ATOM 634 CB VAL A 45 7.538 8.698 6.321 1.00 0.00 C ATOM 635 CG1 VAL A 45 8.133 7.845 7.443 1.00 0.00 C ATOM 636 CG2 VAL A 45 6.574 9.725 6.919 1.00 0.00 C ATOM 0 H VAL A 45 7.122 10.757 4.940 1.00 0.00 H new ATOM 0 HA VAL A 45 9.347 9.864 6.307 1.00 0.00 H new ATOM 0 HB VAL A 45 7.000 8.057 5.623 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.332 7.327 7.970 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.820 7.113 7.018 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.671 8.486 8.141 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.772 9.208 7.446 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.112 10.366 7.617 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.149 10.334 6.121 1.00 0.00 H new ATOM 646 N MET A 46 8.993 8.280 3.473 1.00 0.00 N ATOM 647 CA MET A 46 9.685 7.333 2.558 1.00 0.00 C ATOM 648 C MET A 46 10.893 8.029 1.930 1.00 0.00 C ATOM 649 O MET A 46 11.943 7.441 1.767 1.00 0.00 O ATOM 650 CB MET A 46 8.723 6.888 1.455 1.00 0.00 C ATOM 651 CG MET A 46 9.008 5.429 1.088 1.00 0.00 C ATOM 652 SD MET A 46 7.491 4.457 1.262 1.00 0.00 S ATOM 653 CE MET A 46 6.574 5.229 -0.094 1.00 0.00 C ATOM 0 H MET A 46 8.197 8.772 3.067 1.00 0.00 H new ATOM 0 HA MET A 46 10.016 6.460 3.121 1.00 0.00 H new ATOM 0 HB2 MET A 46 7.692 6.995 1.792 1.00 0.00 H new ATOM 0 HB3 MET A 46 8.839 7.524 0.578 1.00 0.00 H new ATOM 0 HG2 MET A 46 9.378 5.366 0.065 1.00 0.00 H new ATOM 0 HG3 MET A 46 9.787 5.026 1.734 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.538 5.383 0.209 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.027 6.190 -0.339 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.604 4.580 -0.969 1.00 0.00 H new ATOM 663 N ARG A 47 10.758 9.281 1.576 1.00 0.00 N ATOM 664 CA ARG A 47 11.909 9.997 0.962 1.00 0.00 C ATOM 665 C ARG A 47 13.073 10.023 1.956 1.00 0.00 C ATOM 666 O ARG A 47 14.213 10.224 1.592 1.00 0.00 O ATOM 667 CB ARG A 47 11.510 11.432 0.606 1.00 0.00 C ATOM 668 CG ARG A 47 11.873 11.717 -0.856 1.00 0.00 C ATOM 669 CD ARG A 47 11.275 13.061 -1.275 1.00 0.00 C ATOM 670 NE ARG A 47 11.494 14.059 -0.190 1.00 0.00 N ATOM 671 CZ ARG A 47 12.035 15.215 -0.465 1.00 0.00 C ATOM 672 NH1 ARG A 47 13.045 15.285 -1.288 1.00 0.00 N ATOM 673 NH2 ARG A 47 11.565 16.301 0.085 1.00 0.00 N ATOM 0 H ARG A 47 9.907 9.832 1.685 1.00 0.00 H new ATOM 0 HA ARG A 47 12.209 9.478 0.052 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.440 11.572 0.760 1.00 0.00 H new ATOM 0 HB3 ARG A 47 12.021 12.136 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 47 12.956 11.735 -0.976 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.494 10.922 -1.498 1.00 0.00 H new ATOM 0 HD2 ARG A 47 11.738 13.405 -2.200 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.209 12.951 -1.474 1.00 0.00 H new ATOM 0 HE ARG A 47 11.221 13.839 0.768 1.00 0.00 H new ATOM 0 HH11 ARG A 47 13.413 14.436 -1.717 1.00 0.00 H new ATOM 0 HH12 ARG A 47 13.467 16.189 -1.502 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.776 16.246 0.729 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.987 17.205 -0.129 1.00 0.00 H new ATOM 687 N MET A 48 12.796 9.819 3.212 1.00 0.00 N ATOM 688 CA MET A 48 13.893 9.827 4.218 1.00 0.00 C ATOM 689 C MET A 48 14.509 8.431 4.295 1.00 0.00 C ATOM 690 O MET A 48 15.680 8.269 4.576 1.00 0.00 O ATOM 691 CB MET A 48 13.332 10.216 5.586 1.00 0.00 C ATOM 692 CG MET A 48 13.498 11.721 5.795 1.00 0.00 C ATOM 693 SD MET A 48 11.917 12.433 6.316 1.00 0.00 S ATOM 694 CE MET A 48 12.593 13.872 7.179 1.00 0.00 C ATOM 0 H MET A 48 11.862 9.648 3.585 1.00 0.00 H new ATOM 0 HA MET A 48 14.655 10.550 3.925 1.00 0.00 H new ATOM 0 HB2 MET A 48 12.279 9.943 5.650 1.00 0.00 H new ATOM 0 HB3 MET A 48 13.851 9.669 6.373 1.00 0.00 H new ATOM 0 HG2 MET A 48 14.262 11.913 6.549 1.00 0.00 H new ATOM 0 HG3 MET A 48 13.835 12.193 4.872 1.00 0.00 H new ATOM 0 HE1 MET A 48 11.777 14.467 7.589 1.00 0.00 H new ATOM 0 HE2 MET A 48 13.242 13.539 7.989 1.00 0.00 H new ATOM 0 HE3 MET A 48 13.168 14.479 6.479 1.00 0.00 H new ATOM 704 N LEU A 49 13.722 7.420 4.053 1.00 0.00 N ATOM 705 CA LEU A 49 14.250 6.031 4.113 1.00 0.00 C ATOM 706 C LEU A 49 14.754 5.599 2.731 1.00 0.00 C ATOM 707 O LEU A 49 15.343 4.548 2.584 1.00 0.00 O ATOM 708 CB LEU A 49 13.135 5.087 4.565 1.00 0.00 C ATOM 709 CG LEU A 49 12.568 5.571 5.900 1.00 0.00 C ATOM 710 CD1 LEU A 49 11.296 4.787 6.227 1.00 0.00 C ATOM 711 CD2 LEU A 49 13.601 5.345 7.006 1.00 0.00 C ATOM 0 H LEU A 49 12.733 7.497 3.816 1.00 0.00 H new ATOM 0 HA LEU A 49 15.078 5.993 4.821 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.346 5.053 3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.522 4.073 4.668 1.00 0.00 H new ATOM 0 HG LEU A 49 12.335 6.634 5.831 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.891 5.131 7.179 1.00 0.00 H new ATOM 0 HD12 LEU A 49 10.559 4.945 5.440 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.531 3.725 6.296 1.00 0.00 H new ATOM 0 HD21 LEU A 49 13.197 5.690 7.958 1.00 0.00 H new ATOM 0 HD22 LEU A 49 13.834 4.282 7.075 1.00 0.00 H new ATOM 0 HD23 LEU A 49 14.509 5.901 6.775 1.00 0.00 H new ATOM 723 N GLY A 50 14.531 6.392 1.715 1.00 0.00 N ATOM 724 CA GLY A 50 15.006 5.994 0.358 1.00 0.00 C ATOM 725 C GLY A 50 14.706 7.105 -0.650 1.00 0.00 C ATOM 726 O GLY A 50 14.445 6.822 -1.786 1.00 0.00 O ATOM 0 H GLY A 50 14.046 7.288 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.077 5.794 0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 50 14.517 5.070 0.049 1.00 0.00 H new ATOM 730 N GLN A 51 14.750 8.341 -0.185 1.00 0.00 N ATOM 731 CA GLN A 51 14.462 9.605 -0.976 1.00 0.00 C ATOM 732 C GLN A 51 13.853 9.390 -2.362 1.00 0.00 C ATOM 733 O GLN A 51 12.829 9.969 -2.645 1.00 0.00 O ATOM 734 CB GLN A 51 15.746 10.399 -1.152 1.00 0.00 C ATOM 735 CG GLN A 51 15.398 11.676 -1.905 1.00 0.00 C ATOM 736 CD GLN A 51 16.665 12.494 -2.166 1.00 0.00 C ATOM 737 OE1 GLN A 51 17.282 12.366 -3.204 1.00 0.00 O ATOM 738 NE2 GLN A 51 17.082 13.335 -1.259 1.00 0.00 N ATOM 0 H GLN A 51 14.993 8.539 0.786 1.00 0.00 H new ATOM 0 HA GLN A 51 13.714 10.135 -0.386 1.00 0.00 H new ATOM 0 HB2 GLN A 51 16.187 10.634 -0.183 1.00 0.00 H new ATOM 0 HB3 GLN A 51 16.483 9.817 -1.705 1.00 0.00 H new ATOM 0 HG2 GLN A 51 14.914 11.430 -2.850 1.00 0.00 H new ATOM 0 HG3 GLN A 51 14.687 12.266 -1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 51 16.564 13.443 -0.387 1.00 0.00 H new ATOM 0 HE22 GLN A 51 17.926 13.884 -1.422 1.00 0.00 H new ATOM 747 N ASN A 52 14.430 8.590 -3.216 1.00 0.00 N ATOM 748 CA ASN A 52 13.820 8.357 -4.569 1.00 0.00 C ATOM 749 C ASN A 52 12.312 8.665 -4.581 1.00 0.00 C ATOM 750 O ASN A 52 11.862 9.386 -5.446 1.00 0.00 O ATOM 751 CB ASN A 52 14.055 6.909 -5.001 1.00 0.00 C ATOM 752 CG ASN A 52 13.765 6.772 -6.497 1.00 0.00 C ATOM 753 OD1 ASN A 52 12.623 6.677 -6.900 1.00 0.00 O ATOM 754 ND2 ASN A 52 14.757 6.757 -7.345 1.00 0.00 N ATOM 0 H ASN A 52 15.298 8.084 -3.041 1.00 0.00 H new ATOM 0 HA ASN A 52 14.303 9.037 -5.271 1.00 0.00 H new ATOM 0 HB2 ASN A 52 15.084 6.617 -4.791 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.411 6.239 -4.432 1.00 0.00 H new ATOM 0 HD21 ASN A 52 14.573 6.666 -8.344 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.717 6.837 -7.009 1.00 0.00 H new ATOM 761 N PRO A 53 11.573 8.162 -3.611 1.00 0.00 N ATOM 762 CA PRO A 53 10.133 8.450 -3.505 1.00 0.00 C ATOM 763 C PRO A 53 9.877 9.938 -3.239 1.00 0.00 C ATOM 764 O PRO A 53 9.639 10.350 -2.122 1.00 0.00 O ATOM 765 CB PRO A 53 9.686 7.580 -2.329 1.00 0.00 C ATOM 766 CG PRO A 53 10.933 7.229 -1.528 1.00 0.00 C ATOM 767 CD PRO A 53 12.075 7.277 -2.532 1.00 0.00 C ATOM 0 HA PRO A 53 9.586 8.233 -4.422 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.967 8.114 -1.707 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.191 6.677 -2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 53 11.092 7.938 -0.716 1.00 0.00 H new ATOM 0 HG3 PRO A 53 10.846 6.241 -1.076 1.00 0.00 H new ATOM 0 HD2 PRO A 53 12.985 7.674 -2.082 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.314 6.283 -2.911 1.00 0.00 H new ATOM 775 N THR A 54 9.912 10.739 -4.271 1.00 0.00 N ATOM 776 CA THR A 54 9.671 12.200 -4.112 1.00 0.00 C ATOM 777 C THR A 54 8.241 12.444 -3.640 1.00 0.00 C ATOM 778 O THR A 54 7.414 11.556 -3.647 1.00 0.00 O ATOM 779 CB THR A 54 9.860 12.880 -5.466 1.00 0.00 C ATOM 780 OG1 THR A 54 11.124 12.519 -6.008 1.00 0.00 O ATOM 781 CG2 THR A 54 9.787 14.396 -5.298 1.00 0.00 C ATOM 0 H THR A 54 10.100 10.438 -5.227 1.00 0.00 H new ATOM 0 HA THR A 54 10.370 12.603 -3.379 1.00 0.00 H new ATOM 0 HB THR A 54 9.070 12.557 -6.144 1.00 0.00 H new ATOM 0 HG1 THR A 54 11.243 12.955 -6.878 1.00 0.00 H new ATOM 0 HG21 THR A 54 9.922 14.876 -6.267 1.00 0.00 H new ATOM 0 HG22 THR A 54 8.814 14.670 -4.890 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.572 14.725 -4.617 1.00 0.00 H new ATOM 789 N LYS A 55 7.939 13.650 -3.251 1.00 0.00 N ATOM 790 CA LYS A 55 6.557 13.957 -2.800 1.00 0.00 C ATOM 791 C LYS A 55 5.595 13.689 -3.950 1.00 0.00 C ATOM 792 O LYS A 55 4.480 13.247 -3.757 1.00 0.00 O ATOM 793 CB LYS A 55 6.463 15.428 -2.403 1.00 0.00 C ATOM 794 CG LYS A 55 5.006 15.787 -2.108 1.00 0.00 C ATOM 795 CD LYS A 55 4.441 14.815 -1.071 1.00 0.00 C ATOM 796 CE LYS A 55 3.089 15.329 -0.572 1.00 0.00 C ATOM 797 NZ LYS A 55 3.299 16.529 0.286 1.00 0.00 N ATOM 0 H LYS A 55 8.590 14.435 -3.226 1.00 0.00 H new ATOM 0 HA LYS A 55 6.303 13.333 -1.943 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.080 15.618 -1.525 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.848 16.057 -3.206 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.940 16.810 -1.737 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.417 15.742 -3.024 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.325 13.824 -1.511 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.134 14.714 -0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.449 15.581 -1.418 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.578 14.550 -0.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.485 16.647 0.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.164 16.406 0.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.394 17.373 -0.315 1.00 0.00 H new ATOM 811 N GLU A 56 6.024 13.952 -5.151 1.00 0.00 N ATOM 812 CA GLU A 56 5.143 13.711 -6.318 1.00 0.00 C ATOM 813 C GLU A 56 5.372 12.286 -6.818 1.00 0.00 C ATOM 814 O GLU A 56 4.571 11.731 -7.545 1.00 0.00 O ATOM 815 CB GLU A 56 5.472 14.714 -7.428 1.00 0.00 C ATOM 816 CG GLU A 56 6.800 14.335 -8.085 1.00 0.00 C ATOM 817 CD GLU A 56 6.529 13.698 -9.449 1.00 0.00 C ATOM 818 OE1 GLU A 56 5.485 13.981 -10.015 1.00 0.00 O ATOM 819 OE2 GLU A 56 7.367 12.938 -9.904 1.00 0.00 O ATOM 0 H GLU A 56 6.948 14.324 -5.372 1.00 0.00 H new ATOM 0 HA GLU A 56 4.099 13.837 -6.030 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.676 14.722 -8.172 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.533 15.721 -7.016 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.426 15.220 -8.202 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.348 13.640 -7.449 1.00 0.00 H new ATOM 826 N GLU A 57 6.466 11.691 -6.427 1.00 0.00 N ATOM 827 CA GLU A 57 6.762 10.300 -6.865 1.00 0.00 C ATOM 828 C GLU A 57 5.698 9.359 -6.299 1.00 0.00 C ATOM 829 O GLU A 57 5.464 8.287 -6.818 1.00 0.00 O ATOM 830 CB GLU A 57 8.141 9.887 -6.351 1.00 0.00 C ATOM 831 CG GLU A 57 8.551 8.562 -6.994 1.00 0.00 C ATOM 832 CD GLU A 57 9.365 8.839 -8.260 1.00 0.00 C ATOM 833 OE1 GLU A 57 10.117 9.800 -8.260 1.00 0.00 O ATOM 834 OE2 GLU A 57 9.221 8.086 -9.210 1.00 0.00 O ATOM 0 H GLU A 57 7.170 12.112 -5.820 1.00 0.00 H new ATOM 0 HA GLU A 57 6.754 10.247 -7.954 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.874 10.659 -6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 57 8.121 9.786 -5.266 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.140 7.972 -6.292 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.666 7.975 -7.239 1.00 0.00 H new ATOM 841 N LEU A 58 5.046 9.757 -5.239 1.00 0.00 N ATOM 842 CA LEU A 58 3.992 8.888 -4.646 1.00 0.00 C ATOM 843 C LEU A 58 2.665 9.161 -5.352 1.00 0.00 C ATOM 844 O LEU A 58 1.746 8.368 -5.295 1.00 0.00 O ATOM 845 CB LEU A 58 3.855 9.188 -3.150 1.00 0.00 C ATOM 846 CG LEU A 58 4.993 8.514 -2.381 1.00 0.00 C ATOM 847 CD1 LEU A 58 5.069 7.034 -2.762 1.00 0.00 C ATOM 848 CD2 LEU A 58 6.316 9.195 -2.734 1.00 0.00 C ATOM 0 H LEU A 58 5.198 10.645 -4.760 1.00 0.00 H new ATOM 0 HA LEU A 58 4.266 7.841 -4.773 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.878 10.265 -2.982 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.893 8.828 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 58 4.807 8.603 -1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.881 6.558 -2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.127 6.545 -2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.254 6.943 -3.832 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.129 8.717 -2.187 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.497 9.105 -3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.267 10.249 -2.461 1.00 0.00 H new ATOM 860 N ASP A 59 2.557 10.272 -6.028 1.00 0.00 N ATOM 861 CA ASP A 59 1.290 10.580 -6.745 1.00 0.00 C ATOM 862 C ASP A 59 1.138 9.611 -7.917 1.00 0.00 C ATOM 863 O ASP A 59 0.046 9.334 -8.372 1.00 0.00 O ATOM 864 CB ASP A 59 1.328 12.016 -7.271 1.00 0.00 C ATOM 865 CG ASP A 59 -0.082 12.445 -7.685 1.00 0.00 C ATOM 866 OD1 ASP A 59 -0.448 12.191 -8.820 1.00 0.00 O ATOM 867 OD2 ASP A 59 -0.772 13.021 -6.860 1.00 0.00 O ATOM 0 H ASP A 59 3.289 10.977 -6.114 1.00 0.00 H new ATOM 0 HA ASP A 59 0.447 10.474 -6.062 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.713 12.686 -6.502 1.00 0.00 H new ATOM 0 HB3 ASP A 59 2.005 12.085 -8.122 1.00 0.00 H new ATOM 872 N ALA A 60 2.230 9.086 -8.404 1.00 0.00 N ATOM 873 CA ALA A 60 2.153 8.128 -9.541 1.00 0.00 C ATOM 874 C ALA A 60 1.346 6.903 -9.110 1.00 0.00 C ATOM 875 O ALA A 60 0.420 6.491 -9.777 1.00 0.00 O ATOM 876 CB ALA A 60 3.564 7.692 -9.943 1.00 0.00 C ATOM 0 H ALA A 60 3.171 9.280 -8.063 1.00 0.00 H new ATOM 0 HA ALA A 60 1.669 8.609 -10.391 1.00 0.00 H new ATOM 0 HB1 ALA A 60 3.505 6.991 -10.775 1.00 0.00 H new ATOM 0 HB2 ALA A 60 4.143 8.565 -10.244 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.051 7.209 -9.096 1.00 0.00 H new ATOM 882 N ILE A 61 1.684 6.323 -7.990 1.00 0.00 N ATOM 883 CA ILE A 61 0.924 5.133 -7.515 1.00 0.00 C ATOM 884 C ILE A 61 -0.507 5.557 -7.204 1.00 0.00 C ATOM 885 O ILE A 61 -1.455 4.861 -7.512 1.00 0.00 O ATOM 886 CB ILE A 61 1.568 4.580 -6.243 1.00 0.00 C ATOM 887 CG1 ILE A 61 3.083 4.736 -6.320 1.00 0.00 C ATOM 888 CG2 ILE A 61 1.226 3.102 -6.090 1.00 0.00 C ATOM 889 CD1 ILE A 61 3.522 5.758 -5.280 1.00 0.00 C ATOM 0 H ILE A 61 2.450 6.621 -7.386 1.00 0.00 H new ATOM 0 HA ILE A 61 0.932 4.363 -8.287 1.00 0.00 H new ATOM 0 HB ILE A 61 1.186 5.134 -5.386 1.00 0.00 H new ATOM 0 HG12 ILE A 61 3.571 3.778 -6.138 1.00 0.00 H new ATOM 0 HG13 ILE A 61 3.379 5.061 -7.317 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.688 2.714 -5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.144 2.984 -6.026 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.601 2.551 -6.952 1.00 0.00 H new ATOM 0 HD11 ILE A 61 4.604 5.880 -5.324 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.041 6.714 -5.484 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.236 5.412 -4.287 1.00 0.00 H new ATOM 901 N ILE A 62 -0.671 6.698 -6.593 1.00 0.00 N ATOM 902 CA ILE A 62 -2.041 7.168 -6.262 1.00 0.00 C ATOM 903 C ILE A 62 -2.923 7.047 -7.506 1.00 0.00 C ATOM 904 O ILE A 62 -4.098 6.753 -7.423 1.00 0.00 O ATOM 905 CB ILE A 62 -1.993 8.629 -5.811 1.00 0.00 C ATOM 906 CG1 ILE A 62 -1.252 8.728 -4.475 1.00 0.00 C ATOM 907 CG2 ILE A 62 -3.419 9.162 -5.644 1.00 0.00 C ATOM 908 CD1 ILE A 62 -2.138 8.178 -3.355 1.00 0.00 C ATOM 0 H ILE A 62 0.084 7.322 -6.310 1.00 0.00 H new ATOM 0 HA ILE A 62 -2.451 6.559 -5.456 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.470 9.222 -6.562 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -0.319 8.167 -4.523 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -0.990 9.766 -4.269 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.383 10.203 -5.323 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.947 9.094 -6.595 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.944 8.569 -4.895 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.609 8.249 -2.405 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -3.059 8.758 -3.302 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -2.377 7.135 -3.560 1.00 0.00 H new ATOM 920 N GLU A 63 -2.358 7.267 -8.661 1.00 0.00 N ATOM 921 CA GLU A 63 -3.156 7.159 -9.913 1.00 0.00 C ATOM 922 C GLU A 63 -3.567 5.700 -10.122 1.00 0.00 C ATOM 923 O GLU A 63 -4.709 5.400 -10.408 1.00 0.00 O ATOM 924 CB GLU A 63 -2.309 7.626 -11.099 1.00 0.00 C ATOM 925 CG GLU A 63 -3.074 7.390 -12.403 1.00 0.00 C ATOM 926 CD GLU A 63 -3.976 8.591 -12.690 1.00 0.00 C ATOM 927 OE1 GLU A 63 -4.388 9.237 -11.741 1.00 0.00 O ATOM 928 OE2 GLU A 63 -4.240 8.844 -13.853 1.00 0.00 O ATOM 0 H GLU A 63 -1.378 7.517 -8.791 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.046 7.783 -9.837 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -2.069 8.684 -10.993 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -1.363 7.085 -11.118 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -2.374 7.242 -13.226 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -3.673 6.482 -12.327 1.00 0.00 H new ATOM 935 N GLU A 64 -2.641 4.790 -9.980 1.00 0.00 N ATOM 936 CA GLU A 64 -2.973 3.349 -10.169 1.00 0.00 C ATOM 937 C GLU A 64 -3.408 2.745 -8.832 1.00 0.00 C ATOM 938 O GLU A 64 -3.067 1.625 -8.506 1.00 0.00 O ATOM 939 CB GLU A 64 -1.738 2.605 -10.684 1.00 0.00 C ATOM 940 CG GLU A 64 -0.678 2.552 -9.582 1.00 0.00 C ATOM 941 CD GLU A 64 0.651 2.077 -10.172 1.00 0.00 C ATOM 942 OE1 GLU A 64 1.060 2.629 -11.180 1.00 0.00 O ATOM 943 OE2 GLU A 64 1.238 1.170 -9.605 1.00 0.00 O ATOM 0 H GLU A 64 -1.668 4.983 -9.741 1.00 0.00 H new ATOM 0 HA GLU A 64 -3.784 3.255 -10.892 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -2.010 1.595 -10.990 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -1.338 3.108 -11.564 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -0.557 3.537 -9.132 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -0.997 1.877 -8.788 1.00 0.00 H new ATOM 950 N VAL A 65 -4.162 3.475 -8.056 1.00 0.00 N ATOM 951 CA VAL A 65 -4.623 2.945 -6.743 1.00 0.00 C ATOM 952 C VAL A 65 -5.842 3.743 -6.289 1.00 0.00 C ATOM 953 O VAL A 65 -6.943 3.236 -6.241 1.00 0.00 O ATOM 954 CB VAL A 65 -3.506 3.091 -5.708 1.00 0.00 C ATOM 955 CG1 VAL A 65 -4.006 2.600 -4.347 1.00 0.00 C ATOM 956 CG2 VAL A 65 -2.298 2.256 -6.137 1.00 0.00 C ATOM 0 H VAL A 65 -4.479 4.419 -8.277 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.884 1.891 -6.843 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.215 4.139 -5.634 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.211 2.703 -3.608 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.867 3.194 -4.040 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -4.297 1.552 -4.423 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -1.503 2.361 -5.399 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -2.588 1.208 -6.212 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -1.941 2.604 -7.107 1.00 0.00 H new ATOM 966 N ASP A 66 -5.649 4.992 -5.962 1.00 0.00 N ATOM 967 CA ASP A 66 -6.790 5.840 -5.516 1.00 0.00 C ATOM 968 C ASP A 66 -7.925 5.745 -6.540 1.00 0.00 C ATOM 969 O ASP A 66 -8.011 6.532 -7.462 1.00 0.00 O ATOM 970 CB ASP A 66 -6.319 7.295 -5.398 1.00 0.00 C ATOM 971 CG ASP A 66 -7.529 8.234 -5.343 1.00 0.00 C ATOM 972 OD1 ASP A 66 -8.619 7.749 -5.093 1.00 0.00 O ATOM 973 OD2 ASP A 66 -7.343 9.421 -5.554 1.00 0.00 O ATOM 0 H ASP A 66 -4.745 5.463 -5.985 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.151 5.495 -4.547 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -5.712 7.418 -4.501 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -5.687 7.552 -6.248 1.00 0.00 H new ATOM 978 N GLU A 67 -8.793 4.785 -6.383 1.00 0.00 N ATOM 979 CA GLU A 67 -9.923 4.632 -7.342 1.00 0.00 C ATOM 980 C GLU A 67 -11.213 5.139 -6.692 1.00 0.00 C ATOM 981 O GLU A 67 -11.864 6.034 -7.193 1.00 0.00 O ATOM 982 CB GLU A 67 -10.083 3.155 -7.704 1.00 0.00 C ATOM 983 CG GLU A 67 -10.729 3.031 -9.086 1.00 0.00 C ATOM 984 CD GLU A 67 -9.890 3.795 -10.112 1.00 0.00 C ATOM 985 OE1 GLU A 67 -8.705 3.519 -10.203 1.00 0.00 O ATOM 986 OE2 GLU A 67 -10.447 4.643 -10.789 1.00 0.00 O ATOM 0 H GLU A 67 -8.769 4.098 -5.630 1.00 0.00 H new ATOM 0 HA GLU A 67 -9.718 5.209 -8.244 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -9.111 2.662 -7.701 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -10.698 2.652 -6.958 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -10.804 1.982 -9.371 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -11.744 3.428 -9.062 1.00 0.00 H new ATOM 993 N ASP A 68 -11.587 4.570 -5.578 1.00 0.00 N ATOM 994 CA ASP A 68 -12.835 5.013 -4.895 1.00 0.00 C ATOM 995 C ASP A 68 -12.889 6.542 -4.861 1.00 0.00 C ATOM 996 O ASP A 68 -13.884 7.143 -5.212 1.00 0.00 O ATOM 997 CB ASP A 68 -12.851 4.472 -3.464 1.00 0.00 C ATOM 998 CG ASP A 68 -11.562 4.880 -2.749 1.00 0.00 C ATOM 999 OD1 ASP A 68 -10.505 4.719 -3.338 1.00 0.00 O ATOM 1000 OD2 ASP A 68 -11.652 5.345 -1.626 1.00 0.00 O ATOM 0 H ASP A 68 -11.081 3.817 -5.111 1.00 0.00 H new ATOM 0 HA ASP A 68 -13.699 4.633 -5.440 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.716 4.861 -2.927 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.945 3.386 -3.476 1.00 0.00 H new ATOM 1005 N GLY A 69 -11.828 7.176 -4.443 1.00 0.00 N ATOM 1006 CA GLY A 69 -11.826 8.666 -4.390 1.00 0.00 C ATOM 1007 C GLY A 69 -11.274 9.135 -3.042 1.00 0.00 C ATOM 1008 O GLY A 69 -11.907 9.890 -2.332 1.00 0.00 O ATOM 0 H GLY A 69 -10.964 6.728 -4.136 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -11.219 9.067 -5.202 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -12.838 9.046 -4.531 1.00 0.00 H new ATOM 1012 N SER A 70 -10.100 8.696 -2.686 1.00 0.00 N ATOM 1013 CA SER A 70 -9.510 9.118 -1.386 1.00 0.00 C ATOM 1014 C SER A 70 -8.116 9.697 -1.629 1.00 0.00 C ATOM 1015 O SER A 70 -7.712 10.659 -1.004 1.00 0.00 O ATOM 1016 CB SER A 70 -9.406 7.909 -0.456 1.00 0.00 C ATOM 1017 OG SER A 70 -10.713 7.455 -0.129 1.00 0.00 O ATOM 0 H SER A 70 -9.523 8.063 -3.239 1.00 0.00 H new ATOM 0 HA SER A 70 -10.145 9.875 -0.925 1.00 0.00 H new ATOM 0 HB2 SER A 70 -8.842 7.111 -0.939 1.00 0.00 H new ATOM 0 HB3 SER A 70 -8.865 8.179 0.451 1.00 0.00 H new ATOM 0 HG SER A 70 -10.994 6.773 -0.775 1.00 0.00 H new ATOM 1023 N GLY A 71 -7.377 9.119 -2.534 1.00 0.00 N ATOM 1024 CA GLY A 71 -6.008 9.632 -2.820 1.00 0.00 C ATOM 1025 C GLY A 71 -5.059 9.194 -1.705 1.00 0.00 C ATOM 1026 O GLY A 71 -4.235 9.957 -1.243 1.00 0.00 O ATOM 0 H GLY A 71 -7.662 8.312 -3.089 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.659 9.252 -3.780 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -6.023 10.719 -2.894 1.00 0.00 H new ATOM 1030 N THR A 72 -5.174 7.971 -1.267 1.00 0.00 N ATOM 1031 CA THR A 72 -4.282 7.483 -0.174 1.00 0.00 C ATOM 1032 C THR A 72 -4.137 5.968 -0.288 1.00 0.00 C ATOM 1033 O THR A 72 -4.336 5.393 -1.339 1.00 0.00 O ATOM 1034 CB THR A 72 -4.889 7.832 1.193 1.00 0.00 C ATOM 1035 OG1 THR A 72 -5.538 6.689 1.733 1.00 0.00 O ATOM 1036 CG2 THR A 72 -5.909 8.958 1.037 1.00 0.00 C ATOM 0 H THR A 72 -5.846 7.288 -1.617 1.00 0.00 H new ATOM 0 HA THR A 72 -3.306 7.960 -0.264 1.00 0.00 H new ATOM 0 HB THR A 72 -4.091 8.154 1.862 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.923 6.913 2.606 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.335 9.200 2.010 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.417 9.840 0.627 1.00 0.00 H new ATOM 0 HG23 THR A 72 -6.703 8.639 0.362 1.00 0.00 H new ATOM 1044 N ILE A 73 -3.799 5.313 0.787 1.00 0.00 N ATOM 1045 CA ILE A 73 -3.654 3.839 0.729 1.00 0.00 C ATOM 1046 C ILE A 73 -4.052 3.226 2.075 1.00 0.00 C ATOM 1047 O ILE A 73 -3.978 3.865 3.106 1.00 0.00 O ATOM 1048 CB ILE A 73 -2.202 3.478 0.411 1.00 0.00 C ATOM 1049 CG1 ILE A 73 -1.609 4.533 -0.528 1.00 0.00 C ATOM 1050 CG2 ILE A 73 -2.152 2.108 -0.266 1.00 0.00 C ATOM 1051 CD1 ILE A 73 -0.220 4.084 -0.986 1.00 0.00 C ATOM 0 H ILE A 73 -3.618 5.735 1.698 1.00 0.00 H new ATOM 0 HA ILE A 73 -4.305 3.445 -0.052 1.00 0.00 H new ATOM 0 HB ILE A 73 -1.625 3.447 1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.260 4.675 -1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.543 5.494 -0.017 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -1.117 1.852 -0.492 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -2.574 1.357 0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -2.729 2.138 -1.190 1.00 0.00 H new ATOM 0 HD11 ILE A 73 0.203 4.834 -1.654 1.00 0.00 H new ATOM 0 HD12 ILE A 73 0.428 3.965 -0.118 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -0.300 3.133 -1.512 1.00 0.00 H new ATOM 1063 N ASP A 74 -4.471 1.989 2.071 1.00 0.00 N ATOM 1064 CA ASP A 74 -4.873 1.330 3.347 1.00 0.00 C ATOM 1065 C ASP A 74 -4.731 -0.187 3.204 1.00 0.00 C ATOM 1066 O ASP A 74 -4.304 -0.686 2.184 1.00 0.00 O ATOM 1067 CB ASP A 74 -6.329 1.679 3.667 1.00 0.00 C ATOM 1068 CG ASP A 74 -7.127 1.797 2.367 1.00 0.00 C ATOM 1069 OD1 ASP A 74 -6.765 1.132 1.410 1.00 0.00 O ATOM 1070 OD2 ASP A 74 -8.087 2.549 2.352 1.00 0.00 O ATOM 0 H ASP A 74 -4.552 1.406 1.238 1.00 0.00 H new ATOM 0 HA ASP A 74 -4.231 1.681 4.155 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -6.766 0.911 4.305 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -6.375 2.617 4.220 1.00 0.00 H new ATOM 1075 N PHE A 75 -5.086 -0.926 4.216 1.00 0.00 N ATOM 1076 CA PHE A 75 -4.970 -2.409 4.130 1.00 0.00 C ATOM 1077 C PHE A 75 -5.644 -2.905 2.848 1.00 0.00 C ATOM 1078 O PHE A 75 -5.364 -3.987 2.369 1.00 0.00 O ATOM 1079 CB PHE A 75 -5.651 -3.043 5.344 1.00 0.00 C ATOM 1080 CG PHE A 75 -4.604 -3.449 6.353 1.00 0.00 C ATOM 1081 CD1 PHE A 75 -3.798 -2.475 6.957 1.00 0.00 C ATOM 1082 CD2 PHE A 75 -4.436 -4.799 6.684 1.00 0.00 C ATOM 1083 CE1 PHE A 75 -2.828 -2.851 7.893 1.00 0.00 C ATOM 1084 CE2 PHE A 75 -3.463 -5.175 7.619 1.00 0.00 C ATOM 1085 CZ PHE A 75 -2.660 -4.201 8.223 1.00 0.00 C ATOM 0 H PHE A 75 -5.451 -0.569 5.099 1.00 0.00 H new ATOM 0 HA PHE A 75 -3.917 -2.690 4.115 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -6.349 -2.337 5.793 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -6.231 -3.913 5.036 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -3.925 -1.434 6.700 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -5.057 -5.550 6.218 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -2.209 -2.100 8.361 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -3.333 -6.216 7.874 1.00 0.00 H new ATOM 0 HZ PHE A 75 -1.910 -4.491 8.944 1.00 0.00 H new ATOM 1095 N GLU A 76 -6.532 -2.127 2.291 1.00 0.00 N ATOM 1096 CA GLU A 76 -7.224 -2.559 1.045 1.00 0.00 C ATOM 1097 C GLU A 76 -6.257 -2.477 -0.141 1.00 0.00 C ATOM 1098 O GLU A 76 -5.781 -3.480 -0.635 1.00 0.00 O ATOM 1099 CB GLU A 76 -8.427 -1.648 0.790 1.00 0.00 C ATOM 1100 CG GLU A 76 -9.265 -1.538 2.066 1.00 0.00 C ATOM 1101 CD GLU A 76 -10.652 -0.995 1.720 1.00 0.00 C ATOM 1102 OE1 GLU A 76 -10.717 0.016 1.042 1.00 0.00 O ATOM 1103 OE2 GLU A 76 -11.625 -1.601 2.138 1.00 0.00 O ATOM 0 H GLU A 76 -6.808 -1.211 2.645 1.00 0.00 H new ATOM 0 HA GLU A 76 -7.563 -3.588 1.159 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.088 -0.660 0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -9.034 -2.048 -0.023 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -9.353 -2.515 2.541 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.773 -0.879 2.781 1.00 0.00 H new ATOM 1110 N GLU A 77 -5.969 -1.292 -0.606 1.00 0.00 N ATOM 1111 CA GLU A 77 -5.037 -1.149 -1.761 1.00 0.00 C ATOM 1112 C GLU A 77 -3.618 -1.519 -1.324 1.00 0.00 C ATOM 1113 O GLU A 77 -2.950 -2.311 -1.959 1.00 0.00 O ATOM 1114 CB GLU A 77 -5.060 0.299 -2.257 1.00 0.00 C ATOM 1115 CG GLU A 77 -6.500 0.707 -2.570 1.00 0.00 C ATOM 1116 CD GLU A 77 -6.608 2.233 -2.587 1.00 0.00 C ATOM 1117 OE1 GLU A 77 -5.726 2.875 -2.041 1.00 0.00 O ATOM 1118 OE2 GLU A 77 -7.570 2.732 -3.146 1.00 0.00 O ATOM 0 H GLU A 77 -6.339 -0.416 -0.236 1.00 0.00 H new ATOM 0 HA GLU A 77 -5.351 -1.814 -2.566 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -4.639 0.961 -1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -4.440 0.399 -3.148 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -6.803 0.300 -3.535 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -7.177 0.293 -1.823 1.00 0.00 H new ATOM 1125 N PHE A 78 -3.156 -0.944 -0.246 1.00 0.00 N ATOM 1126 CA PHE A 78 -1.780 -1.243 0.253 1.00 0.00 C ATOM 1127 C PHE A 78 -1.445 -2.724 0.039 1.00 0.00 C ATOM 1128 O PHE A 78 -0.315 -3.079 -0.232 1.00 0.00 O ATOM 1129 CB PHE A 78 -1.708 -0.920 1.748 1.00 0.00 C ATOM 1130 CG PHE A 78 -0.278 -1.028 2.224 1.00 0.00 C ATOM 1131 CD1 PHE A 78 0.221 -2.258 2.668 1.00 0.00 C ATOM 1132 CD2 PHE A 78 0.548 0.104 2.221 1.00 0.00 C ATOM 1133 CE1 PHE A 78 1.545 -2.358 3.110 1.00 0.00 C ATOM 1134 CE2 PHE A 78 1.873 0.003 2.664 1.00 0.00 C ATOM 1135 CZ PHE A 78 2.371 -1.228 3.107 1.00 0.00 C ATOM 0 H PHE A 78 -3.678 -0.273 0.317 1.00 0.00 H new ATOM 0 HA PHE A 78 -1.062 -0.635 -0.298 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -2.088 0.085 1.931 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -2.341 -1.607 2.309 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -0.416 -3.130 2.669 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.164 1.053 1.878 1.00 0.00 H new ATOM 0 HE1 PHE A 78 1.929 -3.307 3.453 1.00 0.00 H new ATOM 0 HE2 PHE A 78 2.510 0.875 2.664 1.00 0.00 H new ATOM 0 HZ PHE A 78 3.393 -1.306 3.447 1.00 0.00 H new ATOM 1145 N LEU A 79 -2.414 -3.591 0.162 1.00 0.00 N ATOM 1146 CA LEU A 79 -2.140 -5.044 -0.031 1.00 0.00 C ATOM 1147 C LEU A 79 -2.106 -5.370 -1.527 1.00 0.00 C ATOM 1148 O LEU A 79 -1.247 -6.091 -1.995 1.00 0.00 O ATOM 1149 CB LEU A 79 -3.242 -5.865 0.641 1.00 0.00 C ATOM 1150 CG LEU A 79 -2.813 -6.230 2.063 1.00 0.00 C ATOM 1151 CD1 LEU A 79 -1.562 -7.109 2.012 1.00 0.00 C ATOM 1152 CD2 LEU A 79 -2.507 -4.951 2.846 1.00 0.00 C ATOM 0 H LEU A 79 -3.381 -3.357 0.387 1.00 0.00 H new ATOM 0 HA LEU A 79 -1.176 -5.290 0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.171 -5.295 0.665 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.438 -6.770 0.066 1.00 0.00 H new ATOM 0 HG LEU A 79 -3.618 -6.775 2.556 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -1.258 -7.368 3.026 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -1.780 -8.020 1.455 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -0.756 -6.566 1.519 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -2.201 -5.209 3.860 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -1.703 -4.406 2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -3.399 -4.326 2.884 1.00 0.00 H new ATOM 1164 N VAL A 80 -3.037 -4.853 -2.281 1.00 0.00 N ATOM 1165 CA VAL A 80 -3.060 -5.140 -3.743 1.00 0.00 C ATOM 1166 C VAL A 80 -1.844 -4.496 -4.416 1.00 0.00 C ATOM 1167 O VAL A 80 -1.580 -4.711 -5.582 1.00 0.00 O ATOM 1168 CB VAL A 80 -4.353 -4.581 -4.348 1.00 0.00 C ATOM 1169 CG1 VAL A 80 -5.512 -4.845 -3.385 1.00 0.00 C ATOM 1170 CG2 VAL A 80 -4.220 -3.071 -4.570 1.00 0.00 C ATOM 0 H VAL A 80 -3.784 -4.243 -1.947 1.00 0.00 H new ATOM 0 HA VAL A 80 -3.022 -6.217 -3.905 1.00 0.00 H new ATOM 0 HB VAL A 80 -4.541 -5.069 -5.304 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -6.435 -4.450 -3.809 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.616 -5.918 -3.226 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -5.312 -4.355 -2.432 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.144 -2.684 -5.000 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.029 -2.578 -3.617 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -3.392 -2.875 -5.252 1.00 0.00 H new ATOM 1180 N MET A 81 -1.105 -3.702 -3.692 1.00 0.00 N ATOM 1181 CA MET A 81 0.088 -3.042 -4.291 1.00 0.00 C ATOM 1182 C MET A 81 1.305 -3.960 -4.158 1.00 0.00 C ATOM 1183 O MET A 81 1.770 -4.534 -5.122 1.00 0.00 O ATOM 1184 CB MET A 81 0.360 -1.728 -3.559 1.00 0.00 C ATOM 1185 CG MET A 81 0.259 -0.565 -4.545 1.00 0.00 C ATOM 1186 SD MET A 81 -0.221 0.937 -3.656 1.00 0.00 S ATOM 1187 CE MET A 81 1.334 1.169 -2.760 1.00 0.00 C ATOM 0 H MET A 81 -1.276 -3.482 -2.711 1.00 0.00 H new ATOM 0 HA MET A 81 -0.100 -2.842 -5.346 1.00 0.00 H new ATOM 0 HB2 MET A 81 -0.357 -1.595 -2.749 1.00 0.00 H new ATOM 0 HB3 MET A 81 1.351 -1.750 -3.106 1.00 0.00 H new ATOM 0 HG2 MET A 81 1.215 -0.414 -5.046 1.00 0.00 H new ATOM 0 HG3 MET A 81 -0.474 -0.793 -5.319 1.00 0.00 H new ATOM 0 HE1 MET A 81 1.540 2.235 -2.658 1.00 0.00 H new ATOM 0 HE2 MET A 81 1.255 0.718 -1.771 1.00 0.00 H new ATOM 0 HE3 MET A 81 2.146 0.694 -3.311 1.00 0.00 H new ATOM 1197 N MET A 82 1.826 -4.098 -2.970 1.00 0.00 N ATOM 1198 CA MET A 82 3.015 -4.975 -2.776 1.00 0.00 C ATOM 1199 C MET A 82 2.765 -6.333 -3.433 1.00 0.00 C ATOM 1200 O MET A 82 3.686 -7.052 -3.764 1.00 0.00 O ATOM 1201 CB MET A 82 3.263 -5.171 -1.278 1.00 0.00 C ATOM 1202 CG MET A 82 4.760 -5.047 -0.989 1.00 0.00 C ATOM 1203 SD MET A 82 5.355 -6.572 -0.215 1.00 0.00 S ATOM 1204 CE MET A 82 5.500 -7.555 -1.728 1.00 0.00 C ATOM 0 H MET A 82 1.480 -3.642 -2.126 1.00 0.00 H new ATOM 0 HA MET A 82 3.888 -4.508 -3.233 1.00 0.00 H new ATOM 0 HB2 MET A 82 2.708 -4.427 -0.706 1.00 0.00 H new ATOM 0 HB3 MET A 82 2.901 -6.150 -0.963 1.00 0.00 H new ATOM 0 HG2 MET A 82 5.305 -4.860 -1.914 1.00 0.00 H new ATOM 0 HG3 MET A 82 4.945 -4.197 -0.332 1.00 0.00 H new ATOM 0 HE1 MET A 82 6.323 -8.263 -1.625 1.00 0.00 H new ATOM 0 HE2 MET A 82 4.572 -8.100 -1.898 1.00 0.00 H new ATOM 0 HE3 MET A 82 5.693 -6.895 -2.574 1.00 0.00 H new ATOM 1214 N VAL A 83 1.525 -6.692 -3.626 1.00 0.00 N ATOM 1215 CA VAL A 83 1.221 -8.006 -4.261 1.00 0.00 C ATOM 1216 C VAL A 83 1.365 -7.884 -5.780 1.00 0.00 C ATOM 1217 O VAL A 83 1.923 -8.746 -6.429 1.00 0.00 O ATOM 1218 CB VAL A 83 -0.209 -8.424 -3.914 1.00 0.00 C ATOM 1219 CG1 VAL A 83 -0.600 -9.649 -4.744 1.00 0.00 C ATOM 1220 CG2 VAL A 83 -0.288 -8.772 -2.425 1.00 0.00 C ATOM 0 H VAL A 83 0.710 -6.133 -3.372 1.00 0.00 H new ATOM 0 HA VAL A 83 1.917 -8.758 -3.890 1.00 0.00 H new ATOM 0 HB VAL A 83 -0.892 -7.604 -4.135 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -1.619 -9.946 -4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -0.541 -9.404 -5.804 1.00 0.00 H new ATOM 0 HG13 VAL A 83 0.081 -10.471 -4.523 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -1.306 -9.070 -2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 83 0.395 -9.593 -2.207 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -0.009 -7.901 -1.832 1.00 0.00 H new ATOM 1230 N ARG A 84 0.867 -6.821 -6.352 1.00 0.00 N ATOM 1231 CA ARG A 84 0.979 -6.649 -7.829 1.00 0.00 C ATOM 1232 C ARG A 84 2.440 -6.823 -8.253 1.00 0.00 C ATOM 1233 O ARG A 84 2.784 -7.748 -8.961 1.00 0.00 O ATOM 1234 CB ARG A 84 0.494 -5.250 -8.221 1.00 0.00 C ATOM 1235 CG ARG A 84 -0.384 -5.347 -9.470 1.00 0.00 C ATOM 1236 CD ARG A 84 -0.393 -3.999 -10.195 1.00 0.00 C ATOM 1237 NE ARG A 84 0.100 -4.180 -11.590 1.00 0.00 N ATOM 1238 CZ ARG A 84 0.157 -3.159 -12.402 1.00 0.00 C ATOM 1239 NH1 ARG A 84 -0.845 -2.324 -12.472 1.00 0.00 N ATOM 1240 NH2 ARG A 84 1.215 -2.971 -13.143 1.00 0.00 N ATOM 0 H ARG A 84 0.388 -6.066 -5.861 1.00 0.00 H new ATOM 0 HA ARG A 84 0.364 -7.397 -8.329 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -0.070 -4.806 -7.401 1.00 0.00 H new ATOM 0 HB3 ARG A 84 1.346 -4.598 -8.412 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -0.007 -6.126 -10.133 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -1.400 -5.629 -9.192 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -1.402 -3.587 -10.205 1.00 0.00 H new ATOM 0 HD3 ARG A 84 0.238 -3.285 -9.665 1.00 0.00 H new ATOM 0 HE ARG A 84 0.393 -5.103 -11.911 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -1.672 -2.470 -11.892 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -0.801 -1.526 -13.106 1.00 0.00 H new ATOM 0 HH21 ARG A 84 1.998 -3.622 -13.088 1.00 0.00 H new ATOM 0 HH22 ARG A 84 1.258 -2.173 -13.777 1.00 0.00 H new ATOM 1254 N GLN A 85 3.303 -5.942 -7.823 1.00 0.00 N ATOM 1255 CA GLN A 85 4.741 -6.064 -8.201 1.00 0.00 C ATOM 1256 C GLN A 85 5.361 -7.253 -7.464 1.00 0.00 C ATOM 1257 O GLN A 85 5.948 -7.106 -6.410 1.00 0.00 O ATOM 1258 CB GLN A 85 5.481 -4.782 -7.814 1.00 0.00 C ATOM 1259 CG GLN A 85 5.236 -3.710 -8.878 1.00 0.00 C ATOM 1260 CD GLN A 85 4.887 -2.385 -8.197 1.00 0.00 C ATOM 1261 OE1 GLN A 85 5.106 -2.221 -7.013 1.00 0.00 O ATOM 1262 NE2 GLN A 85 4.349 -1.426 -8.899 1.00 0.00 N ATOM 0 H GLN A 85 3.076 -5.145 -7.228 1.00 0.00 H new ATOM 0 HA GLN A 85 4.823 -6.219 -9.277 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.136 -4.430 -6.842 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.549 -4.980 -7.721 1.00 0.00 H new ATOM 0 HG2 GLN A 85 6.124 -3.589 -9.499 1.00 0.00 H new ATOM 0 HG3 GLN A 85 4.425 -4.017 -9.538 1.00 0.00 H new ATOM 0 HE21 GLN A 85 4.165 -1.563 -9.893 1.00 0.00 H new ATOM 0 HE22 GLN A 85 4.112 -0.539 -8.454 1.00 0.00 H new