USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 126:sc= 0.638 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.617 USER MOD Set 2.1: A 7 THR OG1 : rot 109:sc= 0.14 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0522 USER MOD Single : A 1 MET CE :methyl -176:sc=-0.00871 (180deg=-0.0652) USER MOD Single : A 1 MET N :NH3+ 177:sc= 2.24 (180deg=2.1) USER MOD Single : A 2 GLN : amide:sc= 0.405 K(o=0.41,f=-0.39) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 1.23 (180deg=1.19) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -103:sc= 0.306 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= 1.57 (180deg=0.842) USER MOD Single : A 29 LYS NZ :NH3+ -157:sc= -0.248 (180deg=-1.02) USER MOD Single : A 31 GLN : amide:sc= -0.401 K(o=-0.4,f=-2.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 41 GLN : amide:sc= 0.537 K(o=0.54,f=-2.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0637 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.0065) 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 62:sc= 1.2 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.294 K(o=0.29,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.687 -6.615 -3.782 1.00 9.67 N ATOM 2 CA MET A 1 11.509 -7.046 -2.395 1.00 10.38 C ATOM 3 C MET A 1 10.031 -7.419 -2.214 1.00 9.62 C ATOM 4 O MET A 1 9.115 -7.015 -2.882 1.00 9.62 O ATOM 5 CB MET A 1 11.988 -5.960 -1.359 1.00 13.77 C ATOM 6 CG MET A 1 11.257 -4.661 -1.251 1.00 16.29 C ATOM 7 SD MET A 1 12.220 -3.313 -0.421 1.00 17.17 S ATOM 8 CE MET A 1 11.181 -1.968 -1.148 1.00 16.11 C ATOM 0 H1 MET A 1 12.669 -6.306 -3.926 1.00 9.67 H new ATOM 0 H2 MET A 1 11.476 -7.407 -4.422 1.00 9.67 H new ATOM 0 H3 MET A 1 11.042 -5.825 -3.985 1.00 9.67 H new ATOM 0 HA MET A 1 12.138 -7.913 -2.193 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.974 -6.424 -0.373 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.028 -5.729 -1.588 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.978 -4.330 -2.251 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.331 -4.823 -0.699 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.589 -0.998 -0.863 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.180 -2.056 -2.234 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.160 -2.055 -0.776 1.00 16.11 H new ATOM 20 N GLN A 2 9.891 -8.370 -1.278 1.00 9.27 N ATOM 21 CA GLN A 2 8.586 -8.825 -0.871 1.00 9.07 C ATOM 22 C GLN A 2 8.041 -7.885 0.195 1.00 8.72 C ATOM 23 O GLN A 2 8.718 -7.752 1.209 1.00 8.22 O ATOM 24 CB GLN A 2 8.702 -10.233 -0.287 1.00 14.46 C ATOM 25 CG GLN A 2 8.785 -11.309 -1.404 1.00 17.01 C ATOM 26 CD GLN A 2 7.377 -11.489 -2.077 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.578 -12.301 -1.605 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.145 -10.912 -3.277 1.00 19.49 N ATOM 0 H GLN A 2 10.669 -8.826 -0.801 1.00 9.27 H new ATOM 0 HA GLN A 2 7.916 -8.838 -1.731 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.588 -10.294 0.345 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.842 -10.435 0.351 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.520 -11.013 -2.152 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.121 -12.257 -0.984 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.813 -10.242 -3.658 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.302 -11.147 -3.801 1.00 19.49 H new ATOM 37 N ILE A 3 6.836 -7.348 0.064 1.00 5.87 N ATOM 38 CA ILE A 3 6.231 -6.552 1.192 1.00 5.07 C ATOM 39 C ILE A 3 4.967 -7.263 1.622 1.00 4.01 C ATOM 40 O ILE A 3 4.183 -7.642 0.745 1.00 4.61 O ATOM 41 CB ILE A 3 6.081 -5.055 0.871 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.304 -4.656 -0.393 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.535 -4.480 0.913 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.937 -3.159 -0.277 1.00 10.83 C ATOM 0 H ILE A 3 6.253 -7.428 -0.769 1.00 5.87 H new ATOM 0 HA ILE A 3 6.907 -6.520 2.047 1.00 5.07 H new ATOM 0 HB ILE A 3 5.419 -4.616 1.617 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.908 -4.832 -1.283 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.404 -5.262 -0.494 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.511 -3.413 0.693 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.960 -4.637 1.905 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.149 -4.989 0.171 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.384 -2.850 -1.164 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.320 -3.003 0.608 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.848 -2.566 -0.193 1.00 10.83 H new ATOM 56 N PHE A 4 4.736 -7.343 2.913 1.00 4.55 N ATOM 57 CA PHE A 4 3.523 -7.952 3.489 1.00 4.68 C ATOM 58 C PHE A 4 2.454 -6.911 3.728 1.00 5.30 C ATOM 59 O PHE A 4 2.500 -6.131 4.690 1.00 5.58 O ATOM 60 CB PHE A 4 3.871 -8.664 4.805 1.00 4.83 C ATOM 61 CG PHE A 4 4.815 -9.804 4.552 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.258 -10.978 3.998 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.190 -9.655 4.750 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.097 -11.997 3.721 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.028 -10.701 4.406 1.00 10.61 C ATOM 66 CZ PHE A 4 6.490 -11.918 3.959 1.00 8.90 C ATOM 0 H PHE A 4 5.384 -6.987 3.615 1.00 4.55 H new ATOM 0 HA PHE A 4 3.133 -8.680 2.777 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.324 -7.956 5.500 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.961 -9.035 5.276 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.199 -11.057 3.803 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.591 -8.741 5.163 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.691 -12.906 3.302 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.099 -10.581 4.482 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.126 -12.776 3.800 1.00 8.90 H new ATOM 76 N VAL A 5 1.472 -6.817 2.853 1.00 4.44 N ATOM 77 CA VAL A 5 0.451 -5.823 3.017 1.00 3.87 C ATOM 78 C VAL A 5 -0.723 -6.430 3.822 1.00 4.93 C ATOM 79 O VAL A 5 -1.253 -7.426 3.322 1.00 6.84 O ATOM 80 CB VAL A 5 -0.059 -5.197 1.734 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.076 -4.063 2.127 1.00 5.28 C ATOM 82 CG2 VAL A 5 1.154 -4.655 0.851 1.00 9.13 C ATOM 0 H VAL A 5 1.367 -7.414 2.032 1.00 4.44 H new ATOM 0 HA VAL A 5 0.920 -5.000 3.556 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.572 -5.934 1.116 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.462 -3.591 1.223 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.902 -4.495 2.692 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.570 -3.316 2.738 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.766 -4.210 -0.065 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.707 -3.903 1.414 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.819 -5.481 0.600 1.00 9.13 H new ATOM 92 N LYS A 6 -1.135 -5.914 4.940 1.00 6.04 N ATOM 93 CA LYS A 6 -2.059 -6.627 5.856 1.00 6.12 C ATOM 94 C LYS A 6 -3.289 -5.800 6.023 1.00 6.57 C ATOM 95 O LYS A 6 -3.140 -4.581 6.246 1.00 5.76 O ATOM 96 CB LYS A 6 -1.363 -6.934 7.207 1.00 7.45 C ATOM 97 CG LYS A 6 -2.121 -7.997 8.017 1.00 11.12 C ATOM 98 CD LYS A 6 -1.395 -8.469 9.274 1.00 14.54 C ATOM 99 CE LYS A 6 -2.235 -9.279 10.180 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.535 -9.700 11.439 1.00 20.55 N ATOM 0 H LYS A 6 -0.857 -4.989 5.269 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.344 -7.591 5.435 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.346 -7.278 7.021 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.288 -6.018 7.792 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.092 -7.594 8.303 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.310 -8.858 7.376 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.524 -9.055 8.981 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.026 -7.599 9.817 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -3.125 -8.707 10.444 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.573 -10.168 9.649 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.184 -10.264 12.025 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.701 -10.272 11.198 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.235 -8.856 11.968 1.00 20.55 H new ATOM 114 N THR A 7 -4.500 -6.405 5.923 1.00 7.41 N ATOM 115 CA THR A 7 -5.834 -5.809 5.982 1.00 7.48 C ATOM 116 C THR A 7 -6.352 -5.690 7.370 1.00 8.75 C ATOM 117 O THR A 7 -5.783 -6.199 8.330 1.00 8.58 O ATOM 118 CB THR A 7 -6.853 -6.511 5.019 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.604 -7.616 5.530 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.141 -6.986 3.731 1.00 9.17 C ATOM 0 H THR A 7 -4.558 -7.414 5.787 1.00 7.41 H new ATOM 0 HA THR A 7 -5.721 -4.789 5.614 1.00 7.48 H new ATOM 0 HB THR A 7 -7.584 -5.721 4.846 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.540 -7.350 5.645 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.863 -7.471 3.074 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.704 -6.128 3.220 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.354 -7.694 3.990 1.00 9.17 H new ATOM 128 N LEU A 8 -7.452 -4.915 7.563 1.00 9.84 N ATOM 129 CA LEU A 8 -8.100 -4.759 8.854 1.00 14.15 C ATOM 130 C LEU A 8 -8.814 -6.106 9.383 1.00 17.37 C ATOM 131 O LEU A 8 -8.661 -6.477 10.534 1.00 17.01 O ATOM 132 CB LEU A 8 -9.138 -3.626 8.991 1.00 16.63 C ATOM 133 CG LEU A 8 -9.359 -2.982 10.372 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.129 -2.615 11.130 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.358 -1.827 10.262 1.00 18.59 C ATOM 0 H LEU A 8 -7.901 -4.388 6.814 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.237 -4.491 9.463 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.853 -2.833 8.299 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.098 -4.016 8.652 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.786 -3.769 10.994 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.409 -2.171 12.085 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.530 -3.509 11.307 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.547 -1.897 10.553 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.506 -1.379 11.245 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.970 -1.075 9.575 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.310 -2.204 9.887 1.00 18.59 H new ATOM 147 N THR A 9 -9.591 -6.780 8.488 1.00 18.33 N ATOM 148 CA THR A 9 -10.285 -8.027 8.783 1.00 19.24 C ATOM 149 C THR A 9 -9.241 -9.151 9.006 1.00 19.48 C ATOM 150 O THR A 9 -9.534 -10.082 9.739 1.00 23.14 O ATOM 151 CB THR A 9 -11.179 -8.405 7.650 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.500 -8.260 6.424 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.395 -7.468 7.718 1.00 19.70 C ATOM 0 H THR A 9 -9.742 -6.452 7.534 1.00 18.33 H new ATOM 0 HA THR A 9 -10.889 -7.892 9.680 1.00 19.24 H new ATOM 0 HB THR A 9 -11.492 -9.447 7.722 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.096 -8.512 5.688 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.083 -7.705 6.906 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.903 -7.599 8.674 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.063 -6.434 7.623 1.00 19.70 H new ATOM 161 N GLY A 10 -8.014 -8.994 8.388 1.00 19.43 N ATOM 162 CA GLY A 10 -6.863 -9.701 8.782 1.00 18.74 C ATOM 163 C GLY A 10 -6.268 -10.657 7.741 1.00 17.62 C ATOM 164 O GLY A 10 -5.531 -11.525 8.099 1.00 19.74 O ATOM 0 H GLY A 10 -7.858 -8.357 7.607 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.096 -8.979 9.062 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.103 -10.275 9.677 1.00 18.74 H new ATOM 168 N LYS A 11 -6.585 -10.502 6.488 1.00 13.56 N ATOM 169 CA LYS A 11 -5.825 -11.116 5.406 1.00 11.91 C ATOM 170 C LYS A 11 -4.525 -10.420 5.137 1.00 10.18 C ATOM 171 O LYS A 11 -4.364 -9.183 5.303 1.00 9.10 O ATOM 172 CB LYS A 11 -6.621 -11.212 4.123 1.00 13.43 C ATOM 173 CG LYS A 11 -5.937 -11.992 3.012 1.00 16.69 C ATOM 174 CD LYS A 11 -6.733 -11.818 1.745 1.00 17.92 C ATOM 175 CE LYS A 11 -6.263 -12.779 0.621 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.174 -12.682 -0.516 1.00 21.93 N ATOM 0 H LYS A 11 -7.380 -9.946 6.173 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.604 -12.124 5.756 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.581 -11.680 4.340 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.832 -10.204 3.765 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.917 -11.634 2.871 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.871 -13.048 3.276 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.788 -11.994 1.954 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.644 -10.788 1.401 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.249 -12.525 0.311 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.235 -13.804 0.992 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.849 -13.314 -1.276 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.131 -12.961 -0.219 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.192 -11.702 -0.864 1.00 21.93 H new ATOM 190 N THR A 12 -3.463 -11.136 4.767 1.00 9.63 N ATOM 191 CA THR A 12 -2.100 -10.600 4.435 1.00 9.85 C ATOM 192 C THR A 12 -1.887 -10.916 2.986 1.00 11.66 C ATOM 193 O THR A 12 -2.012 -12.079 2.628 1.00 12.33 O ATOM 194 CB THR A 12 -0.903 -11.181 5.246 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.103 -11.067 6.634 1.00 10.91 O ATOM 196 CG2 THR A 12 0.329 -10.309 5.036 1.00 9.63 C ATOM 0 H THR A 12 -3.509 -12.151 4.680 1.00 9.63 H new ATOM 0 HA THR A 12 -2.103 -9.540 4.689 1.00 9.85 H new ATOM 0 HB THR A 12 -0.800 -12.215 4.915 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.332 -11.444 7.108 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.165 -10.717 5.604 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.585 -10.290 3.977 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.119 -9.295 5.377 1.00 9.63 H new ATOM 204 N ILE A 13 -1.615 -9.939 2.097 1.00 10.42 N ATOM 205 CA ILE A 13 -1.207 -10.210 0.700 1.00 11.84 C ATOM 206 C ILE A 13 0.214 -9.687 0.456 1.00 10.55 C ATOM 207 O ILE A 13 0.627 -8.585 0.733 1.00 11.92 O ATOM 208 CB ILE A 13 -2.242 -9.640 -0.238 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.748 -8.202 0.094 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.389 -10.685 -0.413 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.390 -7.439 -1.087 1.00 16.46 C ATOM 0 H ILE A 13 -1.671 -8.946 2.323 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.165 -11.282 0.506 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.748 -9.474 -1.195 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.477 -8.269 0.901 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.909 -7.617 0.470 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.145 -10.286 -1.089 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.981 -11.607 -0.828 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.843 -10.893 0.556 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.708 -6.452 -0.752 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.661 -7.332 -1.891 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.254 -7.994 -1.452 1.00 16.46 H new ATOM 223 N THR A 14 1.016 -10.616 0.016 1.00 9.39 N ATOM 224 CA THR A 14 2.481 -10.400 -0.153 1.00 9.63 C ATOM 225 C THR A 14 2.816 -9.957 -1.608 1.00 11.20 C ATOM 226 O THR A 14 2.579 -10.698 -2.554 1.00 11.63 O ATOM 227 CB THR A 14 3.302 -11.613 0.209 1.00 10.38 C ATOM 228 OG1 THR A 14 2.680 -12.358 1.249 1.00 16.30 O ATOM 229 CG2 THR A 14 4.696 -11.172 0.626 1.00 11.66 C ATOM 0 H THR A 14 0.703 -11.552 -0.243 1.00 9.39 H new ATOM 0 HA THR A 14 2.749 -9.605 0.542 1.00 9.63 H new ATOM 0 HB THR A 14 3.376 -12.263 -0.663 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.134 -12.177 2.098 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.291 -12.047 0.888 1.00 11.66 H new ATOM 0 HG22 THR A 14 5.172 -10.643 -0.199 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.625 -10.510 1.489 1.00 11.66 H new ATOM 237 N LEU A 15 3.301 -8.769 -1.926 1.00 8.29 N ATOM 238 CA LEU A 15 3.483 -8.269 -3.250 1.00 9.03 C ATOM 239 C LEU A 15 5.029 -8.088 -3.544 1.00 8.59 C ATOM 240 O LEU A 15 5.762 -7.759 -2.628 1.00 7.79 O ATOM 241 CB LEU A 15 2.767 -6.973 -3.538 1.00 11.08 C ATOM 242 CG LEU A 15 1.404 -6.863 -2.883 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.787 -5.477 -2.836 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.335 -7.783 -3.453 1.00 15.27 C ATOM 0 H LEU A 15 3.591 -8.099 -1.214 1.00 8.29 H new ATOM 0 HA LEU A 15 3.036 -9.014 -3.909 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.389 -6.144 -3.201 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.650 -6.866 -4.616 1.00 11.08 H new ATOM 0 HG LEU A 15 1.678 -7.170 -1.874 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.185 -5.528 -2.345 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.441 -4.806 -2.278 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.661 -5.100 -3.851 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.602 -7.628 -2.917 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.190 -7.561 -4.510 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.650 -8.820 -3.340 1.00 15.27 H new ATOM 256 N GLU A 16 5.435 -8.314 -4.813 1.00 11.04 N ATOM 257 CA GLU A 16 6.764 -8.142 -5.266 1.00 11.50 C ATOM 258 C GLU A 16 6.882 -6.745 -5.892 1.00 10.13 C ATOM 259 O GLU A 16 6.240 -6.359 -6.867 1.00 9.83 O ATOM 260 CB GLU A 16 7.096 -9.263 -6.288 1.00 17.22 C ATOM 261 CG GLU A 16 8.604 -9.159 -6.822 1.00 23.33 C ATOM 262 CD GLU A 16 9.618 -9.209 -5.631 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.414 -10.145 -4.835 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.518 -8.363 -5.587 1.00 28.90 O ATOM 0 H GLU A 16 4.799 -8.630 -5.545 1.00 11.04 H new ATOM 0 HA GLU A 16 7.478 -8.215 -4.446 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.943 -10.236 -5.822 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.408 -9.201 -7.131 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.807 -9.977 -7.514 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.735 -8.231 -7.379 1.00 23.33 H new ATOM 271 N VAL A 17 7.740 -5.903 -5.240 1.00 8.99 N ATOM 272 CA VAL A 17 7.872 -4.491 -5.526 1.00 8.85 C ATOM 273 C VAL A 17 9.326 -4.201 -5.565 1.00 8.04 C ATOM 274 O VAL A 17 10.159 -4.965 -5.045 1.00 8.99 O ATOM 275 CB VAL A 17 7.255 -3.568 -4.474 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.784 -3.800 -4.464 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.811 -3.698 -3.101 1.00 10.54 C ATOM 0 H VAL A 17 8.358 -6.220 -4.493 1.00 8.99 H new ATOM 0 HA VAL A 17 7.344 -4.299 -6.460 1.00 8.85 H new ATOM 0 HB VAL A 17 7.508 -2.549 -4.766 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.319 -3.153 -3.721 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.374 -3.576 -5.449 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.582 -4.842 -4.215 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.304 -2.999 -2.435 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.660 -4.716 -2.742 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.878 -3.474 -3.118 1.00 10.54 H new ATOM 287 N GLU A 18 9.766 -3.125 -6.199 1.00 7.29 N ATOM 288 CA GLU A 18 11.136 -2.566 -6.106 1.00 7.08 C ATOM 289 C GLU A 18 11.063 -1.474 -5.036 1.00 6.45 C ATOM 290 O GLU A 18 10.001 -1.232 -4.528 1.00 5.28 O ATOM 291 CB GLU A 18 11.681 -2.032 -7.434 1.00 10.28 C ATOM 292 CG GLU A 18 11.864 -3.209 -8.462 1.00 12.65 C ATOM 293 CD GLU A 18 12.263 -2.672 -9.811 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.477 -1.959 -10.486 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.450 -2.881 -10.231 1.00 18.17 O ATOM 0 H GLU A 18 9.166 -2.584 -6.822 1.00 7.29 H new ATOM 0 HA GLU A 18 11.843 -3.352 -5.841 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.998 -1.287 -7.842 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.636 -1.533 -7.269 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.624 -3.901 -8.100 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.935 -3.772 -8.548 1.00 12.65 H new ATOM 302 N PRO A 19 12.124 -0.791 -4.548 1.00 7.24 N ATOM 303 CA PRO A 19 11.993 0.448 -3.727 1.00 7.07 C ATOM 304 C PRO A 19 11.766 1.612 -4.694 1.00 6.65 C ATOM 305 O PRO A 19 11.444 2.691 -4.227 1.00 6.37 O ATOM 306 CB PRO A 19 13.445 0.617 -3.086 1.00 7.61 C ATOM 307 CG PRO A 19 14.403 -0.095 -4.169 1.00 8.16 C ATOM 308 CD PRO A 19 13.496 -1.306 -4.571 1.00 7.49 C ATOM 0 HA PRO A 19 11.191 0.414 -2.990 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.705 1.666 -2.945 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.514 0.138 -2.109 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.632 0.554 -5.014 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.355 -0.410 -3.742 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.758 -1.681 -5.560 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.616 -2.135 -3.873 1.00 7.49 H new ATOM 316 N SER A 20 11.907 1.365 -6.029 1.00 6.80 N ATOM 317 CA SER A 20 11.875 2.431 -7.015 1.00 6.28 C ATOM 318 C SER A 20 10.475 2.554 -7.636 1.00 8.45 C ATOM 319 O SER A 20 10.220 3.384 -8.485 1.00 7.26 O ATOM 320 CB SER A 20 12.860 2.150 -8.224 1.00 8.57 C ATOM 321 OG SER A 20 12.831 0.784 -8.770 1.00 11.13 O ATOM 0 H SER A 20 12.042 0.434 -6.423 1.00 6.80 H new ATOM 0 HA SER A 20 12.166 3.337 -6.483 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.626 2.847 -9.028 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.877 2.369 -7.898 1.00 8.57 H new ATOM 0 HG SER A 20 13.470 0.714 -9.510 1.00 11.13 H new ATOM 327 N ASP A 21 9.481 1.879 -7.060 1.00 7.50 N ATOM 328 CA ASP A 21 8.071 1.941 -7.414 1.00 7.70 C ATOM 329 C ASP A 21 7.316 2.925 -6.545 1.00 7.08 C ATOM 330 O ASP A 21 7.601 3.047 -5.348 1.00 8.11 O ATOM 331 CB ASP A 21 7.498 0.544 -7.206 1.00 11.00 C ATOM 332 CG ASP A 21 7.930 -0.373 -8.318 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.967 0.048 -9.513 1.00 18.03 O ATOM 334 OD2 ASP A 21 8.120 -1.581 -8.025 1.00 14.36 O ATOM 0 H ASP A 21 9.654 1.236 -6.287 1.00 7.50 H new ATOM 0 HA ASP A 21 7.969 2.276 -8.446 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.832 0.146 -6.248 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.410 0.593 -7.169 1.00 11.00 H new ATOM 339 N THR A 22 6.391 3.689 -7.183 1.00 5.37 N ATOM 340 CA THR A 22 5.570 4.676 -6.570 1.00 6.01 C ATOM 341 C THR A 22 4.389 3.995 -5.867 1.00 8.01 C ATOM 342 O THR A 22 4.008 2.924 -6.223 1.00 8.11 O ATOM 343 CB THR A 22 4.898 5.805 -7.477 1.00 8.92 C ATOM 344 OG1 THR A 22 4.412 5.221 -8.633 1.00 10.22 O ATOM 345 CG2 THR A 22 6.010 6.815 -7.752 1.00 9.65 C ATOM 0 H THR A 22 6.217 3.602 -8.184 1.00 5.37 H new ATOM 0 HA THR A 22 6.294 5.184 -5.932 1.00 6.01 H new ATOM 0 HB THR A 22 4.052 6.301 -7.002 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.996 5.907 -9.196 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.622 7.623 -8.372 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.372 7.223 -6.808 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.830 6.320 -8.272 1.00 9.65 H new ATOM 353 N ILE A 23 3.782 4.600 -4.780 1.00 8.32 N ATOM 354 CA ILE A 23 2.709 4.037 -3.929 1.00 9.92 C ATOM 355 C ILE A 23 1.495 3.720 -4.795 1.00 10.01 C ATOM 356 O ILE A 23 0.889 2.657 -4.668 1.00 8.71 O ATOM 357 CB ILE A 23 2.427 5.033 -2.838 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.673 5.309 -1.847 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.176 4.559 -2.113 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.443 4.125 -1.361 1.00 12.30 C ATOM 0 H ILE A 23 4.055 5.535 -4.477 1.00 8.32 H new ATOM 0 HA ILE A 23 3.001 3.098 -3.459 1.00 9.92 H new ATOM 0 HB ILE A 23 2.260 6.014 -3.283 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.368 5.975 -2.358 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.298 5.847 -0.976 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.935 5.256 -1.310 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.344 4.513 -2.816 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.352 3.569 -1.693 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.248 4.458 -0.706 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.778 3.460 -0.809 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.865 3.591 -2.212 1.00 12.30 H new ATOM 372 N GLU A 24 1.093 4.599 -5.716 1.00 9.54 N ATOM 373 CA GLU A 24 0.181 4.389 -6.754 1.00 11.81 C ATOM 374 C GLU A 24 0.248 3.069 -7.446 1.00 11.14 C ATOM 375 O GLU A 24 -0.726 2.325 -7.663 1.00 10.62 O ATOM 376 CB GLU A 24 0.232 5.537 -7.779 1.00 19.24 C ATOM 377 CG GLU A 24 -0.955 5.633 -8.794 1.00 27.76 C ATOM 378 CD GLU A 24 -0.798 6.738 -9.792 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.095 6.575 -10.686 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.499 7.768 -9.689 1.00 36.51 O ATOM 0 H GLU A 24 1.454 5.553 -5.721 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.782 4.374 -6.244 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.287 6.478 -7.232 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.158 5.444 -8.347 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.047 4.685 -9.324 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.883 5.781 -8.243 1.00 27.76 H new ATOM 387 N ASN A 25 1.526 2.594 -7.682 1.00 9.43 N ATOM 388 CA ASN A 25 1.886 1.343 -8.401 1.00 10.96 C ATOM 389 C ASN A 25 1.489 0.090 -7.624 1.00 9.68 C ATOM 390 O ASN A 25 0.859 -0.847 -8.094 1.00 9.33 O ATOM 391 CB ASN A 25 3.396 1.377 -8.724 1.00 16.78 C ATOM 392 CG ASN A 25 3.883 0.227 -9.692 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.185 -0.854 -9.189 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.687 0.383 -11.015 1.00 24.70 N ATOM 0 H ASN A 25 2.350 3.101 -7.359 1.00 9.43 H new ATOM 0 HA ASN A 25 1.321 1.292 -9.332 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.637 2.340 -9.174 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.956 1.312 -7.791 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.788 -0.414 -11.643 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.438 1.299 -11.389 1.00 24.70 H new ATOM 401 N VAL A 26 1.782 0.067 -6.355 1.00 6.52 N ATOM 402 CA VAL A 26 1.369 -0.899 -5.383 1.00 5.53 C ATOM 403 C VAL A 26 -0.138 -0.934 -5.170 1.00 4.42 C ATOM 404 O VAL A 26 -0.747 -1.996 -5.007 1.00 3.40 O ATOM 405 CB VAL A 26 1.995 -0.642 -4.030 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.688 -1.892 -3.197 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.570 -0.647 -4.206 1.00 8.12 C ATOM 0 H VAL A 26 2.369 0.790 -5.940 1.00 6.52 H new ATOM 0 HA VAL A 26 1.702 -1.852 -5.795 1.00 5.53 H new ATOM 0 HB VAL A 26 1.637 0.291 -3.594 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.112 -1.778 -2.200 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.608 -2.021 -3.119 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.124 -2.767 -3.679 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.044 -0.463 -3.242 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.890 -1.616 -4.589 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.860 0.135 -4.908 1.00 8.12 H new ATOM 417 N LYS A 27 -0.797 0.214 -5.186 1.00 2.64 N ATOM 418 CA LYS A 27 -2.255 0.254 -5.033 1.00 4.14 C ATOM 419 C LYS A 27 -2.963 -0.411 -6.233 1.00 5.58 C ATOM 420 O LYS A 27 -3.994 -1.038 -6.142 1.00 4.11 O ATOM 421 CB LYS A 27 -2.819 1.672 -4.793 1.00 3.97 C ATOM 422 CG LYS A 27 -2.417 2.358 -3.520 1.00 7.45 C ATOM 423 CD LYS A 27 -3.167 3.635 -3.323 1.00 9.02 C ATOM 424 CE LYS A 27 -2.957 4.267 -1.971 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.675 5.535 -1.906 1.00 15.47 N ATOM 0 H LYS A 27 -0.356 1.127 -5.302 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.467 -0.318 -4.130 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.516 2.303 -5.628 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.907 1.612 -4.817 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.599 1.694 -2.675 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.347 2.563 -3.539 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.866 4.344 -4.095 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.231 3.445 -3.462 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.310 3.597 -1.187 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.894 4.430 -1.796 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.224 6.154 -1.203 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.651 5.995 -2.838 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.663 5.361 -1.631 1.00 15.47 H new ATOM 439 N ALA A 28 -2.423 -0.392 -7.491 1.00 6.61 N ATOM 440 CA ALA A 28 -2.936 -1.109 -8.617 1.00 7.74 C ATOM 441 C ALA A 28 -2.658 -2.648 -8.488 1.00 9.17 C ATOM 442 O ALA A 28 -3.416 -3.500 -8.935 1.00 11.45 O ATOM 443 CB ALA A 28 -2.362 -0.535 -9.950 1.00 7.68 C ATOM 0 H ALA A 28 -1.591 0.153 -7.716 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.018 -0.975 -8.636 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.767 -1.097 -10.792 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.642 0.514 -10.045 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.275 -0.621 -9.945 1.00 7.68 H new ATOM 449 N LYS A 29 -1.610 -3.088 -7.728 1.00 8.96 N ATOM 450 CA LYS A 29 -1.406 -4.529 -7.461 1.00 7.90 C ATOM 451 C LYS A 29 -2.477 -5.058 -6.453 1.00 6.92 C ATOM 452 O LYS A 29 -3.105 -6.098 -6.614 1.00 6.87 O ATOM 453 CB LYS A 29 -0.018 -4.800 -6.894 1.00 10.28 C ATOM 454 CG LYS A 29 1.024 -4.495 -7.928 1.00 14.94 C ATOM 455 CD LYS A 29 2.408 -4.902 -7.431 1.00 19.69 C ATOM 456 CE LYS A 29 3.488 -4.932 -8.500 1.00 22.63 C ATOM 457 NZ LYS A 29 2.979 -5.646 -9.653 1.00 24.98 N ATOM 0 H LYS A 29 -0.914 -2.475 -7.303 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.506 -5.050 -8.413 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.148 -4.189 -6.007 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.060 -5.842 -6.583 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.793 -5.025 -8.852 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.013 -3.430 -8.160 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.714 -4.211 -6.645 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.339 -5.891 -6.977 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.772 -3.917 -8.779 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.384 -5.421 -8.118 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.775 -6.014 -10.212 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.383 -6.437 -9.336 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.413 -5.000 -10.240 1.00 24.98 H new ATOM 471 N ILE A 30 -2.756 -4.281 -5.377 1.00 4.57 N ATOM 472 CA ILE A 30 -3.873 -4.378 -4.437 1.00 5.58 C ATOM 473 C ILE A 30 -5.221 -4.336 -5.089 1.00 7.26 C ATOM 474 O ILE A 30 -6.092 -5.121 -4.625 1.00 9.46 O ATOM 475 CB ILE A 30 -3.791 -3.346 -3.336 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.448 -3.579 -2.628 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.971 -3.420 -2.424 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.052 -2.455 -1.644 1.00 2.00 C ATOM 0 H ILE A 30 -2.142 -3.504 -5.134 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.768 -5.368 -3.992 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.825 -2.330 -3.730 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.494 -4.523 -2.085 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.666 -3.682 -3.380 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.877 -2.663 -1.645 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.883 -3.243 -2.994 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.016 -4.408 -1.966 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.093 -2.694 -1.185 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.971 -1.511 -2.183 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.813 -2.366 -0.868 1.00 2.00 H new ATOM 490 N GLN A 31 -5.517 -3.458 -6.095 1.00 7.06 N ATOM 491 CA GLN A 31 -6.743 -3.448 -6.897 1.00 8.67 C ATOM 492 C GLN A 31 -6.925 -4.792 -7.675 1.00 10.90 C ATOM 493 O GLN A 31 -7.943 -5.416 -7.634 1.00 9.63 O ATOM 494 CB GLN A 31 -6.599 -2.256 -7.872 1.00 9.12 C ATOM 495 CG GLN A 31 -7.874 -1.881 -8.707 1.00 10.76 C ATOM 496 CD GLN A 31 -7.530 -0.755 -9.650 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.400 -0.293 -9.840 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.569 -0.314 -10.386 1.00 14.76 N ATOM 0 H GLN A 31 -4.871 -2.716 -6.366 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.626 -3.344 -6.267 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.296 -1.380 -7.299 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.789 -2.478 -8.566 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.225 -2.747 -9.267 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.684 -1.581 -8.043 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.502 -0.695 -10.230 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.422 0.400 -11.099 1.00 14.76 H new ATOM 507 N ASP A 32 -5.855 -5.274 -8.330 1.00 10.93 N ATOM 508 CA ASP A 32 -5.771 -6.604 -8.959 1.00 14.01 C ATOM 509 C ASP A 32 -6.000 -7.756 -7.943 1.00 14.04 C ATOM 510 O ASP A 32 -6.605 -8.806 -8.320 1.00 13.39 O ATOM 511 CB ASP A 32 -4.462 -6.803 -9.714 1.00 18.01 C ATOM 512 CG ASP A 32 -4.402 -7.920 -10.590 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.153 -8.016 -11.581 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.549 -8.790 -10.352 1.00 26.29 O ATOM 0 H ASP A 32 -4.998 -4.732 -8.440 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.583 -6.641 -9.686 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.262 -5.902 -10.294 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.658 -6.897 -8.984 1.00 18.01 H new ATOM 519 N LYS A 33 -5.539 -7.663 -6.698 1.00 14.22 N ATOM 520 CA LYS A 33 -5.766 -8.717 -5.729 1.00 14.00 C ATOM 521 C LYS A 33 -7.116 -8.683 -5.126 1.00 12.37 C ATOM 522 O LYS A 33 -7.849 -9.692 -5.027 1.00 12.17 O ATOM 523 CB LYS A 33 -4.768 -8.527 -4.547 1.00 18.62 C ATOM 524 CG LYS A 33 -3.363 -9.026 -4.904 1.00 24.00 C ATOM 525 CD LYS A 33 -3.215 -10.596 -4.826 1.00 27.61 C ATOM 526 CE LYS A 33 -1.924 -11.048 -5.567 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.706 -12.469 -5.389 1.00 30.06 N ATOM 0 H LYS A 33 -5.008 -6.868 -6.343 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.641 -9.657 -6.266 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.721 -7.472 -4.276 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.134 -9.065 -3.672 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.113 -8.695 -5.912 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.640 -8.567 -4.230 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.176 -10.914 -3.784 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -4.087 -11.074 -5.273 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -2.008 -10.818 -6.629 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.067 -10.492 -5.187 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.840 -12.753 -5.890 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.605 -12.680 -4.376 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.517 -12.995 -5.773 1.00 30.06 H new ATOM 541 N GLU A 34 -7.506 -7.500 -4.634 1.00 10.11 N ATOM 542 CA GLU A 34 -8.648 -7.442 -3.688 1.00 10.07 C ATOM 543 C GLU A 34 -9.837 -6.677 -4.275 1.00 9.32 C ATOM 544 O GLU A 34 -10.913 -6.530 -3.668 1.00 11.61 O ATOM 545 CB GLU A 34 -8.147 -6.909 -2.335 1.00 14.77 C ATOM 546 CG GLU A 34 -7.432 -7.918 -1.326 1.00 18.75 C ATOM 547 CD GLU A 34 -8.357 -9.026 -0.895 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.461 -8.727 -0.449 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.997 -10.193 -0.954 1.00 25.19 O ATOM 0 H GLU A 34 -7.076 -6.602 -4.857 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.043 -8.443 -3.513 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.449 -6.097 -2.539 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.001 -6.473 -1.816 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.550 -8.345 -1.803 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.086 -7.371 -0.449 1.00 18.75 H new ATOM 556 N GLY A 35 -9.714 -6.198 -5.534 1.00 7.22 N ATOM 557 CA GLY A 35 -10.803 -5.495 -6.246 1.00 6.29 C ATOM 558 C GLY A 35 -11.026 -4.080 -5.795 1.00 6.93 C ATOM 559 O GLY A 35 -12.080 -3.468 -6.118 1.00 7.41 O ATOM 0 H GLY A 35 -8.859 -6.288 -6.083 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.581 -5.493 -7.313 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.728 -6.056 -6.114 1.00 6.29 H new ATOM 563 N ILE A 36 -10.153 -3.521 -4.943 1.00 5.86 N ATOM 564 CA ILE A 36 -10.295 -2.204 -4.374 1.00 6.07 C ATOM 565 C ILE A 36 -9.739 -1.126 -5.347 1.00 6.36 C ATOM 566 O ILE A 36 -8.540 -1.210 -5.558 1.00 6.18 O ATOM 567 CB ILE A 36 -9.659 -2.074 -3.017 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.124 -3.270 -2.102 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.974 -0.647 -2.367 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.386 -3.366 -0.737 1.00 9.49 C ATOM 0 H ILE A 36 -9.308 -4.001 -4.632 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.363 -2.041 -4.230 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.575 -2.130 -3.118 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.194 -3.173 -1.916 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.978 -4.204 -2.645 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.502 -0.581 -1.387 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.583 0.141 -3.011 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.052 -0.526 -2.259 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.770 -4.217 -0.175 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.318 -3.497 -0.909 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.552 -2.451 -0.169 1.00 9.49 H new ATOM 582 N PRO A 37 -10.465 -0.162 -5.845 1.00 8.65 N ATOM 583 CA PRO A 37 -9.826 1.005 -6.499 1.00 9.18 C ATOM 584 C PRO A 37 -8.784 1.752 -5.679 1.00 9.85 C ATOM 585 O PRO A 37 -8.968 1.916 -4.433 1.00 8.51 O ATOM 586 CB PRO A 37 -10.988 1.917 -6.823 1.00 11.42 C ATOM 587 CG PRO A 37 -12.282 1.013 -6.908 1.00 9.27 C ATOM 588 CD PRO A 37 -11.921 -0.123 -5.929 1.00 8.33 C ATOM 0 HA PRO A 37 -9.249 0.661 -7.357 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.103 2.682 -6.055 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.818 2.436 -7.766 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.180 1.550 -6.602 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.460 0.644 -7.918 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.360 0.058 -4.948 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.313 -1.077 -6.282 1.00 8.33 H new ATOM 596 N PRO A 38 -7.688 2.356 -6.196 1.00 8.71 N ATOM 597 CA PRO A 38 -6.612 3.006 -5.405 1.00 9.08 C ATOM 598 C PRO A 38 -7.044 4.195 -4.569 1.00 9.28 C ATOM 599 O PRO A 38 -6.437 4.492 -3.454 1.00 6.50 O ATOM 600 CB PRO A 38 -5.525 3.471 -6.374 1.00 10.31 C ATOM 601 CG PRO A 38 -5.714 2.360 -7.476 1.00 10.81 C ATOM 602 CD PRO A 38 -7.238 2.269 -7.533 1.00 12.00 C ATOM 0 HA PRO A 38 -6.268 2.255 -4.695 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.697 4.478 -6.753 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.529 3.463 -5.930 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.281 2.650 -8.433 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.254 1.414 -7.192 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.654 3.075 -8.137 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.555 1.332 -7.990 1.00 12.00 H new ATOM 610 N ASP A 39 -8.074 4.931 -5.069 1.00 11.20 N ATOM 611 CA ASP A 39 -8.739 6.097 -4.512 1.00 14.96 C ATOM 612 C ASP A 39 -9.509 5.721 -3.149 1.00 13.99 C ATOM 613 O ASP A 39 -9.827 6.518 -2.310 1.00 13.75 O ATOM 614 CB ASP A 39 -9.603 6.930 -5.497 1.00 24.16 C ATOM 615 CG ASP A 39 -8.966 7.058 -6.875 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.906 6.042 -7.586 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.478 8.205 -7.224 1.00 35.55 O ATOM 0 H ASP A 39 -8.487 4.679 -5.967 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.935 6.793 -4.274 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.584 6.465 -5.596 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.763 7.925 -5.081 1.00 24.16 H new ATOM 622 N GLN A 40 -9.902 4.415 -3.088 1.00 11.60 N ATOM 623 CA GLN A 40 -10.545 3.801 -1.999 1.00 10.76 C ATOM 624 C GLN A 40 -9.594 2.985 -1.093 1.00 8.01 C ATOM 625 O GLN A 40 -9.945 2.188 -0.229 1.00 8.96 O ATOM 626 CB GLN A 40 -11.601 2.841 -2.571 1.00 11.14 C ATOM 627 CG GLN A 40 -12.871 2.507 -1.764 1.00 14.85 C ATOM 628 CD GLN A 40 -13.742 1.445 -2.600 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.739 0.242 -2.199 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.505 1.811 -3.606 1.00 18.16 N ATOM 0 H GLN A 40 -9.748 3.770 -3.863 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.971 4.591 -1.380 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.926 3.252 -3.527 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.097 1.898 -2.784 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.604 2.095 -0.791 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.451 3.411 -1.579 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.501 2.781 -3.922 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.101 1.125 -4.070 1.00 18.16 H new ATOM 639 N GLN A 41 -8.226 3.217 -1.163 1.00 6.52 N ATOM 640 CA GLN A 41 -7.236 2.552 -0.373 1.00 3.87 C ATOM 641 C GLN A 41 -6.465 3.597 0.325 1.00 4.79 C ATOM 642 O GLN A 41 -5.916 4.499 -0.252 1.00 6.34 O ATOM 643 CB GLN A 41 -6.242 1.734 -1.193 1.00 4.20 C ATOM 644 CG GLN A 41 -6.842 0.599 -2.023 1.00 3.20 C ATOM 645 CD GLN A 41 -5.733 -0.075 -2.882 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.579 -0.216 -2.517 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.213 -0.344 -4.101 1.00 7.13 N ATOM 0 H GLN A 41 -7.824 3.900 -1.805 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.757 1.863 0.292 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.711 2.409 -1.864 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.501 1.311 -0.515 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.303 -0.138 -1.366 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.629 0.987 -2.670 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.200 -0.190 -4.306 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.592 -0.703 -4.826 1.00 7.13 H new ATOM 656 N ARG A 42 -6.321 3.448 1.674 1.00 5.73 N ATOM 657 CA ARG A 42 -5.167 4.125 2.338 1.00 6.97 C ATOM 658 C ARG A 42 -4.256 3.063 2.836 1.00 7.15 C ATOM 659 O ARG A 42 -4.677 1.981 3.232 1.00 7.33 O ATOM 660 CB ARG A 42 -5.641 4.858 3.613 1.00 13.23 C ATOM 661 CG ARG A 42 -6.340 6.171 3.345 1.00 21.27 C ATOM 662 CD ARG A 42 -6.638 6.930 4.571 1.00 26.14 C ATOM 663 NE ARG A 42 -7.230 8.208 4.077 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.473 8.633 4.302 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.469 8.037 4.934 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.776 9.853 3.935 1.00 36.39 N ATOM 0 H ARG A 42 -6.936 2.909 2.283 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.705 4.812 1.629 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.317 4.205 4.165 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.780 5.041 4.255 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.716 6.780 2.691 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.270 5.978 2.810 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.334 6.391 5.214 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.737 7.109 5.157 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.628 8.811 3.516 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.336 7.109 5.336 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.371 8.505 5.020 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.071 10.443 3.493 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.717 10.213 4.091 1.00 36.39 H new ATOM 680 N LEU A 43 -2.903 3.291 2.798 1.00 4.65 N ATOM 681 CA LEU A 43 -1.887 2.417 3.204 1.00 3.51 C ATOM 682 C LEU A 43 -1.106 3.052 4.309 1.00 5.56 C ATOM 683 O LEU A 43 -0.659 4.176 4.197 1.00 4.19 O ATOM 684 CB LEU A 43 -1.004 2.051 1.968 1.00 3.74 C ATOM 685 CG LEU A 43 -1.669 1.265 0.814 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.934 1.361 -0.611 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.848 -0.191 1.346 1.00 6.41 C ATOM 0 H LEU A 43 -2.527 4.172 2.448 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.300 1.487 3.594 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.605 2.978 1.556 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.154 1.468 2.324 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.629 1.718 0.566 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.485 0.773 -1.345 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.898 2.402 -0.933 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.081 0.973 -0.524 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.316 -0.805 0.576 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.873 -0.608 1.600 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.480 -0.179 2.234 1.00 6.41 H new ATOM 699 N ILE A 44 -0.807 2.375 5.409 1.00 4.58 N ATOM 700 CA ILE A 44 -0.082 3.004 6.523 1.00 5.55 C ATOM 701 C ILE A 44 1.254 2.259 6.729 1.00 5.46 C ATOM 702 O ILE A 44 1.273 1.043 6.874 1.00 6.04 O ATOM 703 CB ILE A 44 -0.885 3.050 7.879 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.222 3.847 7.739 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.015 3.576 9.076 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.197 3.773 8.935 1.00 13.90 C ATOM 0 H ILE A 44 -1.050 1.396 5.561 1.00 4.58 H new ATOM 0 HA ILE A 44 0.080 4.045 6.244 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.148 2.019 8.116 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.978 4.894 7.562 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.743 3.487 6.852 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.616 3.588 9.985 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.844 2.920 9.217 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.332 4.586 8.857 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.086 4.366 8.717 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.485 2.736 9.106 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.709 4.165 9.827 1.00 13.90 H new ATOM 718 N PHE A 45 2.304 3.051 6.871 1.00 6.75 N ATOM 719 CA PHE A 45 3.598 2.522 7.339 1.00 4.70 C ATOM 720 C PHE A 45 4.156 3.406 8.435 1.00 6.34 C ATOM 721 O PHE A 45 4.352 4.591 8.123 1.00 5.45 O ATOM 722 CB PHE A 45 4.650 2.442 6.166 1.00 5.51 C ATOM 723 CG PHE A 45 5.932 1.698 6.597 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.971 0.321 6.874 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.126 2.413 6.448 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.193 -0.345 7.151 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.330 1.774 6.613 1.00 6.64 C ATOM 728 CZ PHE A 45 8.350 0.404 7.017 1.00 6.84 C ATOM 0 H PHE A 45 2.299 4.052 6.675 1.00 6.75 H new ATOM 0 HA PHE A 45 3.420 1.516 7.719 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.204 1.933 5.312 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.907 3.449 5.838 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.050 -0.243 6.876 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.100 3.465 6.204 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.219 -1.382 7.451 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.255 2.303 6.439 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.301 -0.064 7.225 1.00 6.84 H new ATOM 738 N ALA A 46 4.349 2.960 9.715 1.00 6.53 N ATOM 739 CA ALA A 46 4.930 3.733 10.751 1.00 7.15 C ATOM 740 C ALA A 46 4.324 5.140 10.985 1.00 9.00 C ATOM 741 O ALA A 46 4.921 6.123 11.241 1.00 11.15 O ATOM 742 CB ALA A 46 6.520 3.634 10.666 1.00 8.99 C ATOM 0 H ALA A 46 4.082 2.023 10.016 1.00 6.53 H new ATOM 0 HA ALA A 46 4.637 3.283 11.700 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.965 4.229 11.464 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.826 2.594 10.776 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.857 4.011 9.701 1.00 8.99 H new ATOM 748 N GLY A 47 2.993 5.214 11.018 1.00 9.35 N ATOM 749 CA GLY A 47 2.229 6.433 11.323 1.00 11.68 C ATOM 750 C GLY A 47 1.987 7.371 10.158 1.00 11.14 C ATOM 751 O GLY A 47 1.381 8.389 10.358 1.00 13.93 O ATOM 0 H GLY A 47 2.397 4.408 10.829 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.263 6.140 11.735 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.755 6.982 12.104 1.00 11.68 H new ATOM 755 N LYS A 48 2.471 6.954 8.954 1.00 10.47 N ATOM 756 CA LYS A 48 2.383 7.784 7.792 1.00 8.82 C ATOM 757 C LYS A 48 1.564 7.105 6.741 1.00 7.68 C ATOM 758 O LYS A 48 1.690 5.857 6.604 1.00 6.47 O ATOM 759 CB LYS A 48 3.783 8.171 7.316 1.00 9.74 C ATOM 760 CG LYS A 48 4.472 9.180 8.165 1.00 14.14 C ATOM 761 CD LYS A 48 3.745 10.519 8.310 1.00 16.32 C ATOM 762 CE LYS A 48 4.650 11.689 8.735 1.00 20.04 C ATOM 763 NZ LYS A 48 3.836 12.829 9.202 1.00 23.92 N ATOM 0 H LYS A 48 2.917 6.050 8.798 1.00 10.47 H new ATOM 0 HA LYS A 48 1.870 8.715 8.033 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.398 7.272 7.272 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.712 8.559 6.300 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.619 8.756 9.158 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.462 9.366 7.748 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.273 10.767 7.360 1.00 16.32 H new ATOM 0 HD3 LYS A 48 2.946 10.408 9.043 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.323 11.366 9.529 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.272 11.999 7.895 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 4.462 13.610 9.485 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 3.211 13.147 8.434 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 3.261 12.534 10.017 1.00 23.92 H new ATOM 777 N GLN A 49 0.696 7.847 6.017 1.00 8.89 N ATOM 778 CA GLN A 49 -0.488 7.341 5.243 1.00 7.18 C ATOM 779 C GLN A 49 -0.204 7.376 3.794 1.00 8.23 C ATOM 780 O GLN A 49 -1.092 7.674 2.986 1.00 9.70 O ATOM 781 CB GLN A 49 -1.777 8.201 5.597 1.00 11.67 C ATOM 782 CG GLN A 49 -2.139 8.306 7.120 1.00 15.82 C ATOM 783 CD GLN A 49 -3.281 9.273 7.472 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.428 9.046 7.106 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.940 10.425 8.182 1.00 20.67 N ATOM 0 H GLN A 49 0.795 8.860 5.945 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.683 6.306 5.522 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.634 9.209 5.208 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.630 7.774 5.070 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.406 7.312 7.480 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.247 8.614 7.666 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -1.974 10.579 8.470 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.657 11.113 8.413 1.00 20.67 H new ATOM 794 N LEU A 50 1.068 6.985 3.455 1.00 6.51 N ATOM 795 CA LEU A 50 1.682 6.841 2.117 1.00 7.41 C ATOM 796 C LEU A 50 1.011 7.445 0.873 1.00 8.27 C ATOM 797 O LEU A 50 0.177 6.891 0.205 1.00 8.34 O ATOM 798 CB LEU A 50 2.056 5.391 1.763 1.00 7.13 C ATOM 799 CG LEU A 50 2.707 4.560 2.915 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.997 3.113 2.292 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.028 5.187 3.279 1.00 9.11 C ATOM 0 H LEU A 50 1.738 6.745 4.186 1.00 6.51 H new ATOM 0 HA LEU A 50 2.544 7.481 2.308 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.156 4.874 1.430 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.745 5.408 0.918 1.00 7.13 H new ATOM 0 HG LEU A 50 2.068 4.516 3.797 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.455 2.476 3.049 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.060 2.665 1.960 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.673 3.211 1.443 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.493 4.616 4.083 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.683 5.187 2.408 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.865 6.213 3.610 1.00 9.11 H new ATOM 813 N GLU A 51 1.451 8.709 0.551 1.00 9.43 N ATOM 814 CA GLU A 51 1.082 9.499 -0.566 1.00 11.90 C ATOM 815 C GLU A 51 1.311 8.796 -1.935 1.00 11.49 C ATOM 816 O GLU A 51 2.402 8.300 -2.187 1.00 9.88 O ATOM 817 CB GLU A 51 1.849 10.792 -0.589 1.00 16.56 C ATOM 818 CG GLU A 51 1.214 11.894 -1.503 1.00 26.06 C ATOM 819 CD GLU A 51 1.974 13.186 -1.412 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.884 13.972 -0.382 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.740 13.464 -2.359 1.00 32.13 O ATOM 0 H GLU A 51 2.124 9.194 1.145 1.00 9.43 H new ATOM 0 HA GLU A 51 0.013 9.673 -0.441 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.923 11.177 0.428 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.865 10.594 -0.929 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.202 11.549 -2.537 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.177 12.059 -1.210 1.00 26.06 H new ATOM 828 N ASP A 52 0.347 8.745 -2.865 1.00 12.71 N ATOM 829 CA ASP A 52 0.387 7.974 -4.089 1.00 16.56 C ATOM 830 C ASP A 52 1.482 8.297 -5.069 1.00 15.83 C ATOM 831 O ASP A 52 2.112 7.386 -5.609 1.00 17.21 O ATOM 832 CB ASP A 52 -0.977 8.135 -4.804 1.00 21.05 C ATOM 833 CG ASP A 52 -2.130 7.836 -3.878 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.455 8.643 -2.950 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.791 6.814 -4.184 1.00 25.82 O ATOM 0 H ASP A 52 -0.521 9.272 -2.767 1.00 12.71 H new ATOM 0 HA ASP A 52 0.603 6.955 -3.769 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.070 9.152 -5.185 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.018 7.467 -5.664 1.00 21.05 H new ATOM 840 N GLY A 53 1.832 9.574 -5.204 1.00 15.00 N ATOM 841 CA GLY A 53 2.885 10.021 -6.131 1.00 11.77 C ATOM 842 C GLY A 53 4.276 9.814 -5.637 1.00 11.10 C ATOM 843 O GLY A 53 5.200 10.128 -6.310 1.00 11.25 O ATOM 0 H GLY A 53 1.398 10.332 -4.677 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.767 9.492 -7.077 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.741 11.081 -6.339 1.00 11.77 H new ATOM 847 N ARG A 54 4.442 9.280 -4.461 1.00 8.53 N ATOM 848 CA ARG A 54 5.795 9.108 -3.931 1.00 9.05 C ATOM 849 C ARG A 54 6.397 7.647 -4.076 1.00 8.96 C ATOM 850 O ARG A 54 5.680 6.685 -4.230 1.00 11.60 O ATOM 851 CB ARG A 54 5.845 9.575 -2.456 1.00 7.97 C ATOM 852 CG ARG A 54 5.361 10.960 -2.337 1.00 9.62 C ATOM 853 CD ARG A 54 5.815 11.462 -1.014 1.00 12.20 C ATOM 854 NE ARG A 54 4.882 12.600 -0.660 1.00 18.23 N ATOM 855 CZ ARG A 54 5.023 13.189 0.544 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.957 12.875 1.486 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.151 14.153 0.968 1.00 23.38 N ATOM 0 H ARG A 54 3.689 8.959 -3.852 1.00 8.53 H new ATOM 0 HA ARG A 54 6.435 9.733 -4.554 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.234 8.916 -1.839 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.866 9.507 -2.081 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.758 11.579 -3.142 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.274 10.997 -2.412 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.773 10.674 -0.262 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.849 11.804 -1.060 1.00 12.20 H new ATOM 0 HE ARG A 54 4.166 12.913 -1.315 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.633 12.132 1.307 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.980 13.383 2.370 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.376 14.439 0.369 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.275 14.586 1.883 1.00 23.38 H new ATOM 871 N THR A 55 7.717 7.530 -4.110 1.00 9.05 N ATOM 872 CA THR A 55 8.441 6.252 -4.040 1.00 9.03 C ATOM 873 C THR A 55 8.415 5.507 -2.768 1.00 8.15 C ATOM 874 O THR A 55 8.469 6.151 -1.717 1.00 5.91 O ATOM 875 CB THR A 55 9.839 6.151 -4.632 1.00 11.15 C ATOM 876 OG1 THR A 55 10.579 7.195 -4.039 1.00 11.95 O ATOM 877 CG2 THR A 55 9.768 6.526 -6.054 1.00 11.71 C ATOM 0 H THR A 55 8.337 8.336 -4.189 1.00 9.05 H new ATOM 0 HA THR A 55 7.767 5.762 -4.742 1.00 9.03 H new ATOM 0 HB THR A 55 10.255 5.154 -4.485 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.389 6.829 -3.627 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.761 6.460 -6.498 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.092 5.849 -6.576 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.398 7.547 -6.143 1.00 11.71 H new ATOM 885 N LEU A 56 8.436 4.146 -2.776 1.00 6.91 N ATOM 886 CA LEU A 56 8.576 3.273 -1.620 1.00 8.29 C ATOM 887 C LEU A 56 9.844 3.648 -0.775 1.00 8.05 C ATOM 888 O LEU A 56 9.815 3.556 0.467 1.00 10.17 O ATOM 889 CB LEU A 56 8.527 1.756 -2.053 1.00 6.60 C ATOM 890 CG LEU A 56 7.116 1.225 -2.399 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.131 -0.009 -3.276 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.354 0.884 -1.106 1.00 8.64 C ATOM 0 H LEU A 56 8.350 3.619 -3.645 1.00 6.91 H new ATOM 0 HA LEU A 56 7.725 3.426 -0.957 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.174 1.619 -2.920 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.941 1.149 -1.247 1.00 6.60 H new ATOM 0 HG LEU A 56 6.625 2.023 -2.956 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.107 -0.325 -3.478 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.632 0.219 -4.217 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.664 -0.811 -2.766 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.361 0.511 -1.357 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.900 0.120 -0.553 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.260 1.780 -0.492 1.00 8.64 H new ATOM 904 N SER A 57 10.947 4.090 -1.432 1.00 8.92 N ATOM 905 CA SER A 57 12.238 4.465 -0.900 1.00 9.00 C ATOM 906 C SER A 57 12.042 5.718 -0.102 1.00 9.44 C ATOM 907 O SER A 57 12.667 5.955 0.972 1.00 10.91 O ATOM 908 CB SER A 57 13.242 4.739 -2.003 1.00 10.32 C ATOM 909 OG SER A 57 12.876 5.784 -2.937 1.00 13.59 O ATOM 0 H SER A 57 10.929 4.195 -2.446 1.00 8.92 H new ATOM 0 HA SER A 57 12.628 3.648 -0.293 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.195 5.003 -1.545 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.402 3.817 -2.562 1.00 10.32 H new ATOM 0 HG SER A 57 13.584 5.887 -3.607 1.00 13.59 H new ATOM 915 N ASP A 58 11.120 6.595 -0.548 1.00 9.11 N ATOM 916 CA ASP A 58 10.982 7.943 0.043 1.00 7.91 C ATOM 917 C ASP A 58 10.080 7.859 1.285 1.00 9.12 C ATOM 918 O ASP A 58 10.005 8.794 2.078 1.00 8.61 O ATOM 919 CB ASP A 58 10.217 8.853 -0.998 1.00 8.41 C ATOM 920 CG ASP A 58 10.478 10.273 -0.618 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.712 10.641 -0.491 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.563 11.094 -0.486 1.00 11.70 O ATOM 0 H ASP A 58 10.467 6.398 -1.306 1.00 9.11 H new ATOM 0 HA ASP A 58 11.967 8.336 0.295 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.566 8.655 -2.011 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.148 8.641 -0.982 1.00 8.41 H new ATOM 927 N TYR A 59 9.489 6.662 1.615 1.00 7.97 N ATOM 928 CA TYR A 59 8.862 6.463 2.882 1.00 8.45 C ATOM 929 C TYR A 59 9.696 5.406 3.673 1.00 10.98 C ATOM 930 O TYR A 59 9.223 5.035 4.715 1.00 12.95 O ATOM 931 CB TYR A 59 7.387 6.062 2.836 1.00 7.94 C ATOM 932 CG TYR A 59 6.542 7.341 2.566 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.409 8.374 3.524 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.798 7.483 1.353 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.544 9.457 3.413 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.835 8.516 1.266 1.00 6.52 C ATOM 937 CZ TYR A 59 4.629 9.402 2.326 1.00 6.76 C ATOM 938 OH TYR A 59 3.698 10.464 2.169 1.00 7.63 O ATOM 0 H TYR A 59 9.457 5.852 0.996 1.00 7.97 H new ATOM 0 HA TYR A 59 8.851 7.432 3.380 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.219 5.323 2.053 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.089 5.602 3.778 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.026 8.317 4.408 1.00 4.59 H new ATOM 0 HD2 TYR A 59 5.968 6.816 0.521 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.566 10.285 4.106 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.249 8.621 0.365 1.00 6.52 H new ATOM 0 HH TYR A 59 4.087 11.294 2.516 1.00 7.63 H new ATOM 948 N ASN A 60 10.920 4.987 3.284 1.00 12.38 N ATOM 949 CA ASN A 60 11.759 3.939 3.844 1.00 13.94 C ATOM 950 C ASN A 60 11.098 2.546 3.986 1.00 14.16 C ATOM 951 O ASN A 60 11.230 1.924 5.058 1.00 14.26 O ATOM 952 CB ASN A 60 12.609 4.314 5.000 1.00 19.23 C ATOM 953 CG ASN A 60 13.401 5.563 4.660 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.970 6.716 4.723 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.657 5.379 4.241 1.00 24.09 N ATOM 0 H ASN A 60 11.379 5.429 2.487 1.00 12.38 H new ATOM 0 HA ASN A 60 12.477 3.816 3.033 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.989 4.491 5.879 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.286 3.497 5.247 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.232 6.182 3.984 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.041 4.436 4.179 1.00 24.09 H new ATOM 962 N ILE A 61 10.371 2.054 2.982 1.00 11.08 N ATOM 963 CA ILE A 61 9.864 0.706 3.111 1.00 11.78 C ATOM 964 C ILE A 61 11.021 -0.237 2.625 1.00 13.74 C ATOM 965 O ILE A 61 11.485 -0.093 1.507 1.00 14.60 O ATOM 966 CB ILE A 61 8.558 0.518 2.361 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.356 1.251 2.968 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.228 -1.005 2.289 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.228 2.721 2.642 1.00 11.42 C ATOM 0 H ILE A 61 10.134 2.544 2.119 1.00 11.08 H new ATOM 0 HA ILE A 61 9.602 0.466 4.142 1.00 11.78 H new ATOM 0 HB ILE A 61 8.716 0.955 1.375 1.00 11.80 H new ATOM 0 HG12 ILE A 61 6.447 0.748 2.638 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.403 1.145 4.052 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.291 -1.149 1.752 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.030 -1.527 1.767 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.132 -1.405 3.299 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.340 3.126 3.128 1.00 11.42 H new ATOM 0 HD12 ILE A 61 8.111 3.251 2.999 1.00 11.42 H new ATOM 0 HD13 ILE A 61 7.140 2.848 1.563 1.00 11.42 H new ATOM 981 N GLN A 62 11.361 -1.256 3.433 1.00 13.97 N ATOM 982 CA GLN A 62 12.396 -2.191 3.248 1.00 15.52 C ATOM 983 C GLN A 62 11.875 -3.604 3.070 1.00 13.94 C ATOM 984 O GLN A 62 10.643 -3.832 3.187 1.00 12.15 O ATOM 985 CB GLN A 62 13.299 -2.116 4.523 1.00 19.53 C ATOM 986 CG GLN A 62 13.973 -0.760 4.600 1.00 26.38 C ATOM 987 CD GLN A 62 15.131 -0.875 5.601 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.282 -1.037 5.140 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.756 -0.746 6.899 1.00 32.71 N ATOM 0 H GLN A 62 10.850 -1.429 4.299 1.00 13.97 H new ATOM 0 HA GLN A 62 12.946 -1.950 2.338 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.697 -2.284 5.416 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.051 -2.904 4.493 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.343 -0.460 3.620 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.264 0.003 4.921 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.772 -0.618 7.135 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.458 -0.777 7.638 1.00 32.71 H new ATOM 998 N LYS A 63 12.787 -4.548 2.884 1.00 11.73 N ATOM 999 CA LYS A 63 12.604 -5.995 2.708 1.00 11.97 C ATOM 1000 C LYS A 63 11.841 -6.665 3.835 1.00 10.41 C ATOM 1001 O LYS A 63 12.234 -6.624 4.984 1.00 9.59 O ATOM 1002 CB LYS A 63 13.973 -6.759 2.452 1.00 13.73 C ATOM 1003 CG LYS A 63 15.102 -6.560 3.432 1.00 16.98 C ATOM 1004 CD LYS A 63 16.213 -7.631 3.365 1.00 20.19 C ATOM 1005 CE LYS A 63 17.157 -7.305 4.525 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.337 -8.187 4.467 1.00 25.97 N ATOM 0 H LYS A 63 13.776 -4.302 2.848 1.00 11.73 H new ATOM 0 HA LYS A 63 11.987 -6.075 1.813 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.754 -7.826 2.410 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.335 -6.469 1.466 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.549 -5.581 3.256 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.690 -6.546 4.441 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.799 -8.634 3.465 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.737 -7.596 2.410 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.468 -6.262 4.472 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.640 -7.435 5.475 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.977 -7.963 5.256 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.033 -9.179 4.538 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.835 -8.042 3.566 1.00 25.97 H new ATOM 1020 N GLU A 64 10.659 -7.234 3.522 1.00 10.04 N ATOM 1021 CA GLU A 64 9.801 -7.988 4.440 1.00 10.94 C ATOM 1022 C GLU A 64 9.199 -7.074 5.548 1.00 9.74 C ATOM 1023 O GLU A 64 8.854 -7.512 6.639 1.00 9.42 O ATOM 1024 CB GLU A 64 10.556 -9.274 4.864 1.00 18.31 C ATOM 1025 CG GLU A 64 11.001 -10.110 3.646 1.00 24.16 C ATOM 1026 CD GLU A 64 12.019 -11.158 3.995 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.118 -10.800 4.384 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.703 -12.374 3.754 1.00 32.61 O ATOM 0 H GLU A 64 10.266 -7.174 2.583 1.00 10.04 H new ATOM 0 HA GLU A 64 8.890 -8.349 3.964 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.430 -9.003 5.457 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.912 -9.878 5.503 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.129 -10.591 3.204 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.416 -9.446 2.888 1.00 24.16 H new ATOM 1035 N SER A 65 8.965 -5.802 5.230 1.00 6.85 N ATOM 1036 CA SER A 65 8.212 -4.873 6.010 1.00 6.90 C ATOM 1037 C SER A 65 6.697 -5.228 5.929 1.00 4.72 C ATOM 1038 O SER A 65 6.250 -5.815 4.953 1.00 3.91 O ATOM 1039 CB SER A 65 8.319 -3.392 5.568 1.00 7.28 C ATOM 1040 OG SER A 65 9.677 -2.876 5.412 1.00 10.56 O ATOM 0 H SER A 65 9.324 -5.388 4.370 1.00 6.85 H new ATOM 0 HA SER A 65 8.637 -4.961 7.010 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.794 -3.276 4.620 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.797 -2.775 6.299 1.00 7.28 H new ATOM 0 HG SER A 65 10.143 -3.386 4.716 1.00 10.56 H new ATOM 1046 N THR A 66 5.959 -4.912 7.006 1.00 4.48 N ATOM 1047 CA THR A 66 4.491 -5.042 7.033 1.00 3.80 C ATOM 1048 C THR A 66 3.852 -3.631 6.818 1.00 4.60 C ATOM 1049 O THR A 66 4.313 -2.641 7.345 1.00 5.33 O ATOM 1050 CB THR A 66 3.917 -5.606 8.308 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.649 -6.756 8.596 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.409 -5.909 8.162 1.00 3.40 C ATOM 0 H THR A 66 6.359 -4.562 7.877 1.00 4.48 H new ATOM 0 HA THR A 66 4.253 -5.751 6.240 1.00 3.80 H new ATOM 0 HB THR A 66 3.995 -4.887 9.123 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.312 -7.160 9.423 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.027 -6.314 9.099 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.875 -4.990 7.919 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.260 -6.637 7.364 1.00 3.40 H new ATOM 1060 N LEU A 67 2.788 -3.527 6.072 1.00 4.17 N ATOM 1061 CA LEU A 67 2.049 -2.353 5.836 1.00 3.85 C ATOM 1062 C LEU A 67 0.616 -2.642 6.201 1.00 3.80 C ATOM 1063 O LEU A 67 0.043 -3.725 6.061 1.00 5.54 O ATOM 1064 CB LEU A 67 2.040 -1.980 4.327 1.00 7.18 C ATOM 1065 CG LEU A 67 3.149 -1.042 3.822 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.448 -1.820 3.742 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.854 -0.427 2.450 1.00 11.66 C ATOM 0 H LEU A 67 2.398 -4.333 5.583 1.00 4.17 H new ATOM 0 HA LEU A 67 2.494 -1.543 6.414 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.093 -2.904 3.752 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.079 -1.518 4.100 1.00 7.18 H new ATOM 0 HG LEU A 67 3.214 -0.217 4.531 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.243 -1.165 3.385 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.707 -2.199 4.731 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.330 -2.656 3.053 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.679 0.223 2.158 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.739 -1.221 1.712 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.934 0.156 2.503 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.066 -1.607 6.709 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.468 -1.757 6.917 1.00 4.17 C ATOM 1081 C HIS A 68 -2.274 -1.247 5.741 1.00 5.32 C ATOM 1082 O HIS A 68 -2.099 -0.186 5.175 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.837 -0.794 8.030 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.954 -0.855 9.241 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.175 -0.136 9.459 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.203 -1.499 10.410 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.608 -0.397 10.729 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.215 -1.302 11.319 1.00 16.30 N ATOM 0 H HIS A 68 0.330 -0.703 6.967 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.672 -2.812 7.102 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.815 0.221 7.634 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.864 -0.994 8.337 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.623 0.491 8.791 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -2.083 -2.097 10.595 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.475 0.050 11.194 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.265 -2.012 5.256 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.091 -1.672 4.137 1.00 3.97 C ATOM 1098 C LEU A 69 -5.454 -1.373 4.743 1.00 5.07 C ATOM 1099 O LEU A 69 -5.977 -2.190 5.461 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.250 -2.824 3.144 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.499 -2.974 2.191 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.733 -1.705 1.342 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.255 -4.110 1.230 1.00 9.96 C ATOM 0 H LEU A 69 -3.504 -2.916 5.664 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.650 -0.843 3.583 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.371 -2.800 2.500 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.193 -3.744 3.726 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.369 -3.151 2.824 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.602 -1.851 0.701 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.907 -0.854 2.000 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.855 -1.513 0.725 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.115 -4.218 0.569 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.365 -3.900 0.637 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.108 -5.034 1.789 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.913 -0.092 4.569 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.157 0.353 5.213 1.00 6.26 C ATOM 1117 C VAL A 70 -8.146 0.890 4.173 1.00 9.22 C ATOM 1118 O VAL A 70 -7.836 1.702 3.325 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.893 1.519 6.175 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.219 2.065 6.842 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.847 1.258 7.279 1.00 8.54 C ATOM 0 H VAL A 70 -5.445 0.617 4.004 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.557 -0.514 5.739 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.463 2.273 5.516 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.976 2.889 7.513 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.898 2.418 6.066 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.698 1.265 7.407 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.742 2.149 7.899 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.172 0.422 7.898 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.887 1.019 6.821 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.382 0.458 4.239 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.416 0.857 3.321 1.00 16.06 C ATOM 1133 C LEU A 71 -10.958 2.262 3.541 1.00 18.09 C ATOM 1134 O LEU A 71 -11.127 2.834 4.665 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.512 -0.242 3.333 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.655 -0.022 2.282 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.304 -0.614 0.934 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.965 -0.683 2.764 1.00 19.57 C ATOM 0 H LEU A 71 -9.703 -0.198 4.952 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.982 0.935 2.324 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.044 -1.208 3.147 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.953 -0.288 4.329 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.781 1.056 2.179 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.123 -0.439 0.236 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.397 -0.143 0.555 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.139 -1.686 1.039 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.748 -0.521 2.023 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.806 -1.753 2.896 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.267 -0.242 3.714 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.254 2.911 2.422 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.763 4.268 2.416 1.00 25.83 C ATOM 1152 C ARG A 72 -13.003 4.313 1.510 1.00 27.74 C ATOM 1153 O ARG A 72 -12.901 4.570 0.336 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.647 5.125 1.803 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.860 6.662 1.867 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.766 7.474 1.235 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.188 8.870 1.361 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.569 9.921 0.794 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.638 9.792 -0.127 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.952 11.134 1.100 1.00 35.02 N ATOM 0 H ARG A 72 -11.146 2.506 1.492 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.037 4.620 3.411 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.712 4.886 2.309 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.527 4.837 0.759 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.803 6.905 1.378 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.957 6.959 2.911 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.813 7.306 1.737 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.628 7.199 0.189 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.017 9.061 1.923 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.356 8.863 -0.441 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.198 10.621 -0.527 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.714 11.276 1.763 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.489 11.937 0.675 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.238 4.146 2.147 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.465 4.551 1.440 1.00 30.76 C ATOM 1176 C LEU A 73 -15.710 6.049 1.476 1.00 32.18 C ATOM 1177 O LEU A 73 -14.910 6.790 2.097 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.694 3.791 2.003 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.692 2.200 1.842 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.952 1.581 2.455 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.503 1.702 0.378 1.00 29.11 C ATOM 0 H LEU A 73 -14.373 3.759 3.081 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.319 4.283 0.393 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.782 4.025 3.064 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.587 4.181 1.515 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.813 1.861 2.391 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.923 0.499 2.331 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.997 1.823 3.517 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.834 1.980 1.954 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.514 0.612 0.360 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.313 2.083 -0.243 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.549 2.062 -0.008 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.659 6.546 0.630 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.143 7.958 0.593 1.00 35.33 C ATOM 1195 C ARG A 74 -17.434 8.496 1.990 1.00 36.22 C ATOM 1196 O ARG A 74 -17.830 7.759 2.885 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.539 8.107 -0.181 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.498 7.744 -1.675 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.530 8.525 -2.512 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.393 7.966 -3.871 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.659 8.424 -4.854 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.957 9.575 -4.751 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.592 7.757 -6.017 1.00 41.93 N ATOM 0 H ARG A 74 -17.121 5.958 -0.064 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.341 8.502 0.095 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.279 7.475 0.311 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.883 9.136 -0.082 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.255 6.685 -1.765 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.497 7.878 -2.089 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.863 9.561 -2.579 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.555 8.534 -2.024 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.934 7.124 -4.068 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.989 10.116 -3.887 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.395 9.902 -5.537 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.114 6.889 -6.138 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.019 8.118 -6.780 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.267 9.824 2.101 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.391 10.589 3.332 1.00 36.07 C ATOM 1219 C GLY A 75 -16.161 10.580 4.274 1.00 36.16 C ATOM 1220 O GLY A 75 -16.264 10.479 5.480 1.00 36.26 O ATOM 0 H GLY A 75 -17.033 10.408 1.298 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.614 11.623 3.071 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.249 10.208 3.886 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.946 10.587 3.781 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.665 10.568 4.513 1.00 36.19 C ATOM 1226 C GLY A 76 -12.395 10.202 3.747 1.00 36.20 C ATOM 1227 O GLY A 76 -11.972 10.961 2.831 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.720 9.230 4.114 1.00 0.00 O ATOM 0 H GLY A 76 -14.796 10.608 2.772 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.517 11.556 4.948 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.767 9.867 5.341 1.00 36.19 H new TER 1232 GLY A 76