USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 586 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 151:sc= 1.21 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.09 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.65 K(o=0.65,f=-3.6!) USER MOD Set 3.1: A 7 THR OG1 : rot -141:sc= 1.16 USER MOD Set 3.2: A 9 THR OG1 : rot -4:sc= 0.958 USER MOD Single : A 1 MET CE :methyl -173:sc= -0.344 (180deg=-0.366) USER MOD Single : A 1 MET N :NH3+ 173:sc= 1.29 (180deg=1.22) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= 0.953 (180deg=-0.167!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -89:sc= 0.714 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -113:sc= 2.53 (180deg=-0.314) USER MOD Single : A 29 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.149) USER MOD Single : A 31 GLN : amide:sc= -0.0155 K(o=-0.016,f=-2.2!) USER MOD Single : A 33 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00134) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 41 GLN : amide:sc= 0.703 K(o=0.7,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0226 K(o=-0.023,f=-1.2!) USER MOD Single : A 59 TYR OH : rot -59:sc= 0.212 USER MOD Single : A 60 ASN : amide:sc= -0.0105 X(o=-0.011,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 169:sc= 1.25 (180deg=1.02) USER MOD Single : A 65 SER OG : rot 91:sc= 1.16 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -1.02 X(o=-1,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.907 1.923 -2.287 1.00 9.67 N ATOM 2 CA MET A 1 -12.533 2.676 -1.069 1.00 10.38 C ATOM 3 C MET A 1 -11.198 3.333 -1.141 1.00 9.62 C ATOM 4 O MET A 1 -10.349 2.844 -1.885 1.00 9.62 O ATOM 5 CB MET A 1 -12.484 1.764 0.169 1.00 13.77 C ATOM 6 CG MET A 1 -11.422 0.665 0.240 1.00 16.29 C ATOM 7 SD MET A 1 -11.371 -0.229 1.822 1.00 17.17 S ATOM 8 CE MET A 1 -9.956 -1.182 1.200 1.00 16.11 C ATOM 0 H1 MET A 1 -13.790 1.401 -2.115 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.045 2.586 -3.076 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.149 1.252 -2.527 1.00 9.67 H new ATOM 0 HA MET A 1 -13.310 3.436 -0.992 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.355 2.403 1.043 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.459 1.286 0.264 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.603 -0.051 -0.562 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.444 1.109 0.056 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.708 -1.970 1.910 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.212 -1.627 0.238 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.098 -0.521 1.077 1.00 16.11 H new ATOM 20 N GLN A 2 -11.042 4.502 -0.495 1.00 9.27 N ATOM 21 CA GLN A 2 -9.814 5.225 -0.614 1.00 9.07 C ATOM 22 C GLN A 2 -8.928 4.658 0.441 1.00 8.72 C ATOM 23 O GLN A 2 -9.378 4.186 1.484 1.00 8.22 O ATOM 24 CB GLN A 2 -10.136 6.707 -0.361 1.00 14.46 C ATOM 25 CG GLN A 2 -10.640 7.407 -1.625 1.00 17.01 C ATOM 26 CD GLN A 2 -11.014 8.843 -1.287 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.581 9.461 -0.315 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.940 9.365 -2.136 1.00 19.49 N ATOM 0 H GLN A 2 -11.748 4.939 0.097 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.331 5.146 -1.588 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.890 6.786 0.422 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.243 7.215 0.004 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.869 7.391 -2.396 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.504 6.879 -2.028 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.271 8.816 -2.930 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -12.303 10.305 -1.979 1.00 19.49 H new ATOM 37 N ILE A 3 -7.588 4.641 0.324 1.00 5.87 N ATOM 38 CA ILE A 3 -6.714 4.660 1.456 1.00 5.07 C ATOM 39 C ILE A 3 -5.650 5.655 1.145 1.00 4.01 C ATOM 40 O ILE A 3 -5.573 6.152 0.022 1.00 4.61 O ATOM 41 CB ILE A 3 -6.101 3.302 1.627 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.513 2.758 0.314 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.145 2.277 2.101 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.495 1.642 0.545 1.00 10.83 C ATOM 0 H ILE A 3 -7.103 4.614 -0.573 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.244 4.919 2.373 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.310 3.431 2.366 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.321 2.383 -0.314 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.036 3.572 -0.232 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.671 1.302 2.216 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.558 2.595 3.058 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.946 2.207 1.365 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.112 1.295 -0.415 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.671 2.021 1.149 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -4.975 0.813 1.065 1.00 10.83 H new ATOM 56 N PHE A 4 -4.817 5.956 2.157 1.00 4.55 N ATOM 57 CA PHE A 4 -3.754 6.912 2.121 1.00 4.68 C ATOM 58 C PHE A 4 -2.473 6.159 2.232 1.00 5.30 C ATOM 59 O PHE A 4 -2.225 5.465 3.217 1.00 5.58 O ATOM 60 CB PHE A 4 -3.837 7.997 3.208 1.00 4.83 C ATOM 61 CG PHE A 4 -5.075 8.825 3.255 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.700 9.242 2.103 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.738 8.934 4.455 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.876 9.944 2.221 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.982 9.514 4.537 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.574 10.018 3.403 1.00 8.90 C ATOM 0 H PHE A 4 -4.893 5.498 3.065 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.827 7.458 1.181 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.718 7.513 4.177 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.987 8.668 3.080 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.279 9.024 1.133 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -5.271 8.556 5.353 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -7.266 10.456 1.354 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.492 9.573 5.487 1.00 9.10 H new ATOM 0 HZ PHE A 4 -8.559 10.459 3.440 1.00 8.90 H new ATOM 76 N VAL A 5 -1.511 6.495 1.354 1.00 4.44 N ATOM 77 CA VAL A 5 -0.235 5.859 1.465 1.00 3.87 C ATOM 78 C VAL A 5 0.708 6.978 1.746 1.00 4.93 C ATOM 79 O VAL A 5 0.838 7.829 0.867 1.00 6.84 O ATOM 80 CB VAL A 5 0.155 4.981 0.314 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.496 4.266 0.548 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.903 3.880 0.127 1.00 9.13 C ATOM 0 H VAL A 5 -1.606 7.175 0.600 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.236 5.117 2.264 1.00 3.87 H new ATOM 0 HB VAL A 5 0.238 5.631 -0.557 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.732 3.643 -0.315 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.284 5.006 0.687 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.424 3.641 1.438 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.620 3.242 -0.710 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.969 3.280 1.035 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.871 4.337 -0.077 1.00 9.13 H new ATOM 92 N LYS A 6 1.128 7.146 3.013 1.00 6.04 N ATOM 93 CA LYS A 6 2.016 8.222 3.328 1.00 6.12 C ATOM 94 C LYS A 6 3.460 7.902 3.151 1.00 6.57 C ATOM 95 O LYS A 6 4.120 7.024 3.703 1.00 5.76 O ATOM 96 CB LYS A 6 1.641 8.855 4.679 1.00 7.45 C ATOM 97 CG LYS A 6 2.125 10.279 4.962 1.00 11.12 C ATOM 98 CD LYS A 6 1.671 10.817 6.320 1.00 14.54 C ATOM 99 CE LYS A 6 1.775 12.343 6.298 1.00 18.84 C ATOM 100 NZ LYS A 6 1.285 12.894 7.582 1.00 20.55 N ATOM 0 H LYS A 6 0.862 6.555 3.800 1.00 6.04 H new ATOM 0 HA LYS A 6 1.870 8.997 2.576 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.554 8.849 4.761 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.024 8.209 5.469 1.00 7.45 H new ATOM 0 HG2 LYS A 6 3.214 10.300 4.917 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.760 10.941 4.177 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.645 10.510 6.525 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.292 10.407 7.117 1.00 14.54 H new ATOM 0 HE2 LYS A 6 2.809 12.645 6.133 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.190 12.745 5.471 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.357 13.931 7.565 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.292 12.618 7.722 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.862 12.520 8.363 1.00 20.55 H new ATOM 114 N THR A 7 4.150 8.765 2.383 1.00 7.41 N ATOM 115 CA THR A 7 5.535 8.598 2.070 1.00 7.48 C ATOM 116 C THR A 7 6.560 9.019 3.066 1.00 8.75 C ATOM 117 O THR A 7 6.271 9.619 4.100 1.00 8.58 O ATOM 118 CB THR A 7 6.016 9.163 0.767 1.00 9.61 C ATOM 119 OG1 THR A 7 6.061 10.576 0.910 1.00 11.78 O ATOM 120 CG2 THR A 7 4.925 8.833 -0.266 1.00 9.17 C ATOM 0 H THR A 7 3.734 9.600 1.970 1.00 7.41 H new ATOM 0 HA THR A 7 5.479 7.510 2.044 1.00 7.48 H new ATOM 0 HB THR A 7 6.990 8.770 0.476 1.00 9.61 H new ATOM 0 HG1 THR A 7 5.758 10.999 0.079 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.218 9.221 -1.242 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.798 7.752 -0.328 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.984 9.292 0.039 1.00 9.17 H new ATOM 128 N LEU A 8 7.829 8.662 2.796 1.00 9.84 N ATOM 129 CA LEU A 8 8.995 9.100 3.498 1.00 14.15 C ATOM 130 C LEU A 8 9.175 10.578 3.520 1.00 17.37 C ATOM 131 O LEU A 8 9.616 11.185 4.494 1.00 17.01 O ATOM 132 CB LEU A 8 10.282 8.351 3.111 1.00 16.63 C ATOM 133 CG LEU A 8 10.196 6.824 3.265 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.474 6.231 2.648 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.204 6.409 4.746 1.00 19.31 C ATOM 0 H LEU A 8 8.054 8.023 2.034 1.00 9.84 H new ATOM 0 HA LEU A 8 8.794 8.817 4.531 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.528 8.587 2.076 1.00 16.63 H new ATOM 0 HB3 LEU A 8 11.103 8.721 3.726 1.00 16.63 H new ATOM 0 HG LEU A 8 9.278 6.476 2.790 1.00 18.88 H new ATOM 0 HD11 LEU A 8 11.451 5.145 2.738 1.00 18.59 H new ATOM 0 HD12 LEU A 8 11.532 6.507 1.595 1.00 18.59 H new ATOM 0 HD13 LEU A 8 12.346 6.620 3.173 1.00 18.59 H new ATOM 0 HD21 LEU A 8 10.142 5.323 4.820 1.00 19.31 H new ATOM 0 HD22 LEU A 8 11.126 6.753 5.215 1.00 19.31 H new ATOM 0 HD23 LEU A 8 9.350 6.857 5.254 1.00 19.31 H new ATOM 147 N THR A 9 8.802 11.306 2.452 1.00 18.33 N ATOM 148 CA THR A 9 8.804 12.736 2.473 1.00 19.24 C ATOM 149 C THR A 9 7.749 13.298 3.363 1.00 19.48 C ATOM 150 O THR A 9 7.788 14.482 3.694 1.00 23.14 O ATOM 151 CB THR A 9 8.654 13.245 1.070 1.00 18.97 C ATOM 152 OG1 THR A 9 7.546 12.666 0.397 1.00 20.24 O ATOM 153 CG2 THR A 9 9.945 13.007 0.269 1.00 19.70 C ATOM 0 H THR A 9 8.497 10.900 1.567 1.00 18.33 H new ATOM 0 HA THR A 9 9.755 13.069 2.888 1.00 19.24 H new ATOM 0 HB THR A 9 8.465 14.316 1.141 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.132 11.988 0.971 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.818 13.383 -0.746 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.772 13.530 0.748 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.161 11.939 0.236 1.00 19.70 H new ATOM 161 N GLY A 10 6.648 12.591 3.673 1.00 19.43 N ATOM 162 CA GLY A 10 5.488 13.260 4.174 1.00 18.74 C ATOM 163 C GLY A 10 4.330 13.417 3.249 1.00 17.62 C ATOM 164 O GLY A 10 3.263 13.827 3.703 1.00 19.74 O ATOM 0 H GLY A 10 6.560 11.579 3.580 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.143 12.720 5.056 1.00 18.74 H new ATOM 0 HA3 GLY A 10 5.790 14.253 4.506 1.00 18.74 H new ATOM 168 N LYS A 11 4.504 13.012 1.979 1.00 13.56 N ATOM 169 CA LYS A 11 3.458 13.183 1.019 1.00 11.91 C ATOM 170 C LYS A 11 2.372 12.178 1.193 1.00 10.18 C ATOM 171 O LYS A 11 2.610 11.070 1.672 1.00 9.10 O ATOM 172 CB LYS A 11 3.981 13.272 -0.425 1.00 13.43 C ATOM 173 CG LYS A 11 3.064 13.918 -1.465 1.00 16.69 C ATOM 174 CD LYS A 11 3.739 14.066 -2.830 1.00 17.92 C ATOM 175 CE LYS A 11 3.824 12.741 -3.590 1.00 20.81 C ATOM 176 NZ LYS A 11 4.242 13.066 -4.972 1.00 21.93 N ATOM 0 H LYS A 11 5.353 12.574 1.621 1.00 13.56 H new ATOM 0 HA LYS A 11 3.006 14.155 1.218 1.00 11.91 H new ATOM 0 HB2 LYS A 11 4.919 13.828 -0.410 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.214 12.262 -0.762 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.162 13.316 -1.573 1.00 16.69 H new ATOM 0 HG3 LYS A 11 2.752 14.900 -1.109 1.00 16.69 H new ATOM 0 HD2 LYS A 11 3.185 14.789 -3.429 1.00 17.92 H new ATOM 0 HD3 LYS A 11 4.743 14.467 -2.693 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.541 12.070 -3.117 1.00 20.81 H new ATOM 0 HE3 LYS A 11 2.860 12.231 -3.587 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 3.933 12.309 -5.615 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 3.809 13.966 -5.263 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.278 13.152 -5.010 1.00 21.93 H new ATOM 190 N THR A 12 1.112 12.426 0.795 1.00 9.63 N ATOM 191 CA THR A 12 0.036 11.486 0.836 1.00 9.85 C ATOM 192 C THR A 12 -0.367 11.154 -0.559 1.00 11.66 C ATOM 193 O THR A 12 -0.666 12.091 -1.298 1.00 12.33 O ATOM 194 CB THR A 12 -1.175 12.091 1.483 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.865 12.774 2.689 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.237 11.043 1.858 1.00 9.63 C ATOM 0 H THR A 12 0.829 13.333 0.424 1.00 9.63 H new ATOM 0 HA THR A 12 0.375 10.612 1.393 1.00 9.85 H new ATOM 0 HB THR A 12 -1.557 12.779 0.729 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.685 13.151 3.071 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.090 11.539 2.322 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.566 10.521 0.960 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.809 10.326 2.558 1.00 9.63 H new ATOM 204 N ILE A 13 -0.387 9.843 -0.858 1.00 10.42 N ATOM 205 CA ILE A 13 -0.843 9.460 -2.159 1.00 11.84 C ATOM 206 C ILE A 13 -2.093 8.712 -1.844 1.00 10.55 C ATOM 207 O ILE A 13 -2.121 7.692 -1.158 1.00 11.92 O ATOM 208 CB ILE A 13 -0.042 8.465 -2.944 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.438 8.856 -2.790 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.429 8.472 -4.432 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.474 7.963 -3.472 1.00 16.46 C ATOM 0 H ILE A 13 -0.104 9.084 -0.238 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.857 10.368 -2.763 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.234 7.460 -2.569 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.561 9.869 -3.174 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.669 8.888 -1.725 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.173 7.738 -4.968 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.485 8.220 -4.535 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.250 9.463 -4.850 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.473 8.354 -3.282 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.399 6.951 -3.075 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.289 7.946 -4.546 1.00 16.46 H new ATOM 223 N THR A 14 -3.280 9.224 -2.218 1.00 9.39 N ATOM 224 CA THR A 14 -4.613 8.777 -1.961 1.00 9.63 C ATOM 225 C THR A 14 -5.117 7.957 -3.099 1.00 11.20 C ATOM 226 O THR A 14 -5.373 8.424 -4.208 1.00 11.63 O ATOM 227 CB THR A 14 -5.613 9.868 -1.712 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.311 10.840 -0.722 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.958 9.274 -1.261 1.00 11.66 C ATOM 0 H THR A 14 -3.300 10.074 -2.782 1.00 9.39 H new ATOM 0 HA THR A 14 -4.528 8.198 -1.041 1.00 9.63 H new ATOM 0 HB THR A 14 -5.618 10.371 -2.679 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.642 10.535 0.148 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.671 10.080 -1.085 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.342 8.613 -2.037 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.815 8.708 -0.340 1.00 11.66 H new ATOM 237 N LEU A 15 -5.203 6.638 -2.853 1.00 8.29 N ATOM 238 CA LEU A 15 -5.531 5.639 -3.822 1.00 9.03 C ATOM 239 C LEU A 15 -6.840 4.954 -3.628 1.00 8.59 C ATOM 240 O LEU A 15 -7.377 4.753 -2.540 1.00 7.79 O ATOM 241 CB LEU A 15 -4.498 4.502 -3.743 1.00 11.08 C ATOM 242 CG LEU A 15 -3.001 4.808 -3.916 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.050 3.599 -3.892 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.847 5.409 -5.323 1.00 15.88 C ATOM 0 H LEU A 15 -5.034 6.247 -1.926 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.556 6.187 -4.764 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.620 4.020 -2.773 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.768 3.766 -4.500 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.728 5.444 -3.074 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.023 3.941 -4.023 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.141 3.083 -2.936 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.311 2.915 -4.700 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.799 5.648 -5.504 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -3.188 4.688 -6.066 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.444 6.318 -5.398 1.00 15.88 H new ATOM 256 N GLU A 16 -7.408 4.511 -4.764 1.00 11.04 N ATOM 257 CA GLU A 16 -8.688 3.874 -4.798 1.00 11.50 C ATOM 258 C GLU A 16 -8.515 2.417 -5.063 1.00 10.13 C ATOM 259 O GLU A 16 -8.035 2.042 -6.131 1.00 9.83 O ATOM 260 CB GLU A 16 -9.729 4.355 -5.822 1.00 17.22 C ATOM 261 CG GLU A 16 -10.123 5.760 -5.361 1.00 23.33 C ATOM 262 CD GLU A 16 -11.349 6.306 -6.079 1.00 26.99 C ATOM 263 OE1 GLU A 16 -12.455 5.857 -5.676 1.00 28.90 O ATOM 264 OE2 GLU A 16 -11.326 7.121 -7.039 1.00 28.86 O ATOM 0 H GLU A 16 -6.968 4.597 -5.680 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.087 4.136 -3.818 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.312 4.373 -6.829 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -10.593 3.691 -5.847 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.316 5.742 -4.288 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.284 6.437 -5.523 1.00 23.33 H new ATOM 271 N VAL A 17 -8.681 1.591 -4.015 1.00 8.99 N ATOM 272 CA VAL A 17 -8.731 0.167 -4.137 1.00 8.85 C ATOM 273 C VAL A 17 -9.994 -0.416 -3.602 1.00 8.04 C ATOM 274 O VAL A 17 -10.808 0.278 -2.994 1.00 8.99 O ATOM 275 CB VAL A 17 -7.523 -0.454 -3.501 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.178 -0.057 -4.134 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.583 -0.271 -1.975 1.00 10.54 C ATOM 0 H VAL A 17 -8.783 1.922 -3.056 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.722 -0.067 -5.202 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.563 -1.523 -3.713 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.366 -0.556 -3.606 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.167 -0.356 -5.182 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.047 1.023 -4.063 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.703 -0.724 -1.519 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.608 0.792 -1.737 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.481 -0.751 -1.586 1.00 10.54 H new ATOM 287 N GLU A 18 -10.204 -1.727 -3.817 1.00 7.29 N ATOM 288 CA GLU A 18 -11.225 -2.443 -3.116 1.00 7.08 C ATOM 289 C GLU A 18 -10.561 -3.304 -2.097 1.00 6.45 C ATOM 290 O GLU A 18 -9.334 -3.385 -2.045 1.00 5.28 O ATOM 291 CB GLU A 18 -11.954 -3.399 -4.076 1.00 10.28 C ATOM 292 CG GLU A 18 -12.616 -2.530 -5.147 1.00 12.65 C ATOM 293 CD GLU A 18 -13.386 -3.351 -6.172 1.00 14.15 C ATOM 294 OE1 GLU A 18 -12.862 -4.383 -6.670 1.00 14.33 O ATOM 295 OE2 GLU A 18 -14.612 -3.073 -6.259 1.00 18.17 O ATOM 0 H GLU A 18 -9.667 -2.291 -4.476 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.924 -1.731 -2.677 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.254 -4.102 -4.527 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.699 -3.989 -3.542 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -13.295 -1.824 -4.669 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.852 -1.943 -5.657 1.00 12.65 H new ATOM 302 N PRO A 19 -11.290 -3.974 -1.256 1.00 7.24 N ATOM 303 CA PRO A 19 -10.679 -4.888 -0.335 1.00 7.07 C ATOM 304 C PRO A 19 -10.211 -6.111 -1.046 1.00 6.65 C ATOM 305 O PRO A 19 -9.472 -6.864 -0.415 1.00 6.37 O ATOM 306 CB PRO A 19 -11.698 -5.171 0.767 1.00 7.61 C ATOM 307 CG PRO A 19 -12.461 -3.837 0.739 1.00 8.16 C ATOM 308 CD PRO A 19 -12.616 -3.617 -0.775 1.00 7.49 C ATOM 0 HA PRO A 19 -9.784 -4.465 0.122 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.336 -6.025 0.541 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.231 -5.368 1.732 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.423 -3.902 1.247 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -11.902 -3.033 1.217 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.393 -4.250 -1.204 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.876 -2.586 -1.015 1.00 7.49 H new ATOM 316 N SER A 20 -10.677 -6.419 -2.269 1.00 6.80 N ATOM 317 CA SER A 20 -10.352 -7.636 -2.947 1.00 6.28 C ATOM 318 C SER A 20 -9.137 -7.498 -3.798 1.00 8.45 C ATOM 319 O SER A 20 -8.752 -8.408 -4.531 1.00 7.26 O ATOM 320 CB SER A 20 -11.450 -8.135 -3.902 1.00 8.57 C ATOM 321 OG SER A 20 -12.677 -8.300 -3.206 1.00 11.13 O ATOM 0 H SER A 20 -11.296 -5.807 -2.801 1.00 6.80 H new ATOM 0 HA SER A 20 -10.209 -8.342 -2.129 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.581 -7.425 -4.718 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.148 -9.082 -4.349 1.00 8.57 H new ATOM 0 HG SER A 20 -13.366 -8.616 -3.827 1.00 11.13 H new ATOM 327 N ASP A 21 -8.453 -6.351 -3.640 1.00 7.50 N ATOM 328 CA ASP A 21 -7.273 -6.033 -4.383 1.00 7.70 C ATOM 329 C ASP A 21 -6.096 -6.450 -3.570 1.00 7.08 C ATOM 330 O ASP A 21 -6.106 -6.576 -2.346 1.00 8.11 O ATOM 331 CB ASP A 21 -7.245 -4.517 -4.642 1.00 11.00 C ATOM 332 CG ASP A 21 -8.155 -4.065 -5.776 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.352 -4.798 -6.781 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.635 -2.901 -5.738 1.00 14.36 O ATOM 0 H ASP A 21 -8.728 -5.625 -2.978 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.255 -6.550 -5.342 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.535 -3.997 -3.729 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.222 -4.216 -4.869 1.00 11.00 H new ATOM 339 N THR A 22 -4.992 -6.729 -4.285 1.00 5.37 N ATOM 340 CA THR A 22 -3.782 -7.199 -3.684 1.00 6.01 C ATOM 341 C THR A 22 -2.808 -6.129 -3.326 1.00 8.01 C ATOM 342 O THR A 22 -2.883 -5.003 -3.815 1.00 8.11 O ATOM 343 CB THR A 22 -3.094 -8.282 -4.460 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.874 -7.885 -5.805 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.019 -9.511 -4.456 1.00 9.65 C ATOM 0 H THR A 22 -4.938 -6.627 -5.298 1.00 5.37 H new ATOM 0 HA THR A 22 -4.139 -7.633 -2.750 1.00 6.01 H new ATOM 0 HB THR A 22 -2.128 -8.499 -4.004 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.423 -8.607 -6.290 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.549 -10.322 -5.013 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.195 -9.831 -3.429 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.969 -9.253 -4.923 1.00 9.65 H new ATOM 353 N ILE A 23 -1.798 -6.409 -2.483 1.00 8.32 N ATOM 354 CA ILE A 23 -0.719 -5.556 -2.093 1.00 9.92 C ATOM 355 C ILE A 23 0.054 -5.045 -3.260 1.00 10.01 C ATOM 356 O ILE A 23 0.399 -3.869 -3.361 1.00 8.71 O ATOM 357 CB ILE A 23 0.079 -6.146 -0.968 1.00 10.78 C ATOM 358 CG1 ILE A 23 -0.760 -6.522 0.265 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.161 -5.127 -0.572 1.00 10.90 C ATOM 360 CD1 ILE A 23 -1.720 -5.415 0.699 1.00 12.30 C ATOM 0 H ILE A 23 -1.733 -7.322 -2.032 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.136 -4.645 -1.662 1.00 9.92 H new ATOM 0 HB ILE A 23 0.510 -7.081 -1.325 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.331 -7.424 0.047 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -0.092 -6.760 1.093 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.758 -5.530 0.246 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.805 -4.929 -1.429 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.687 -4.199 -0.252 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -2.282 -5.743 1.573 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.153 -4.518 0.948 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.411 -5.193 -0.114 1.00 12.30 H new ATOM 372 N GLU A 24 0.267 -5.967 -4.215 1.00 9.54 N ATOM 373 CA GLU A 24 0.852 -5.764 -5.504 1.00 11.81 C ATOM 374 C GLU A 24 0.198 -4.718 -6.339 1.00 11.14 C ATOM 375 O GLU A 24 0.912 -3.909 -6.931 1.00 10.62 O ATOM 376 CB GLU A 24 0.798 -7.110 -6.246 1.00 19.24 C ATOM 377 CG GLU A 24 1.910 -7.188 -7.294 1.00 27.76 C ATOM 378 CD GLU A 24 1.821 -8.484 -8.086 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.612 -9.493 -7.360 1.00 36.51 O ATOM 380 OE2 GLU A 24 1.947 -8.476 -9.340 1.00 34.80 O ATOM 0 H GLU A 24 0.005 -6.942 -4.070 1.00 9.54 H new ATOM 0 HA GLU A 24 1.867 -5.402 -5.341 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.903 -7.929 -5.534 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.173 -7.228 -6.727 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.837 -6.337 -7.972 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.882 -7.123 -6.804 1.00 27.76 H new ATOM 387 N ASN A 25 -1.142 -4.601 -6.356 1.00 9.43 N ATOM 388 CA ASN A 25 -1.985 -3.550 -6.834 1.00 10.96 C ATOM 389 C ASN A 25 -1.750 -2.211 -6.224 1.00 9.68 C ATOM 390 O ASN A 25 -1.868 -1.257 -6.992 1.00 9.33 O ATOM 391 CB ASN A 25 -3.494 -3.842 -6.804 1.00 16.78 C ATOM 392 CG ASN A 25 -3.959 -5.114 -7.498 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.893 -5.718 -6.972 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.424 -5.441 -8.705 1.00 24.70 N ATOM 0 H ASN A 25 -1.711 -5.358 -5.977 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.665 -3.514 -7.875 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.811 -3.888 -5.762 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.013 -2.998 -7.258 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.798 -6.231 -9.232 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -2.649 -4.897 -9.084 1.00 24.70 H new ATOM 401 N VAL A 26 -1.457 -2.017 -4.926 1.00 6.52 N ATOM 402 CA VAL A 26 -1.326 -0.736 -4.304 1.00 5.53 C ATOM 403 C VAL A 26 -0.088 -0.089 -4.821 1.00 4.42 C ATOM 404 O VAL A 26 -0.095 1.071 -5.231 1.00 3.40 O ATOM 405 CB VAL A 26 -1.400 -0.839 -2.809 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.309 0.558 -2.172 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.697 -1.610 -2.510 1.00 8.12 C ATOM 0 H VAL A 26 -1.304 -2.791 -4.279 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.165 -0.091 -4.565 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.563 -1.381 -2.367 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.364 0.468 -1.087 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.363 1.024 -2.450 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.135 1.174 -2.527 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.814 -1.721 -1.432 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.548 -1.060 -2.912 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.650 -2.595 -2.974 1.00 8.12 H new ATOM 417 N LYS A 27 0.980 -0.907 -4.853 1.00 2.64 N ATOM 418 CA LYS A 27 2.290 -0.764 -5.408 1.00 4.14 C ATOM 419 C LYS A 27 2.368 -0.437 -6.859 1.00 5.58 C ATOM 420 O LYS A 27 3.197 0.391 -7.233 1.00 4.11 O ATOM 421 CB LYS A 27 3.333 -1.847 -5.084 1.00 3.97 C ATOM 422 CG LYS A 27 3.483 -2.132 -3.588 1.00 7.45 C ATOM 423 CD LYS A 27 4.695 -3.025 -3.320 1.00 9.02 C ATOM 424 CE LYS A 27 4.409 -4.521 -3.468 1.00 12.90 C ATOM 425 NZ LYS A 27 5.607 -5.248 -3.944 1.00 15.47 N ATOM 0 H LYS A 27 0.901 -1.823 -4.411 1.00 2.64 H new ATOM 0 HA LYS A 27 2.571 0.122 -4.839 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.056 -2.769 -5.594 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.299 -1.539 -5.484 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.591 -1.193 -3.044 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.581 -2.615 -3.214 1.00 7.45 H new ATOM 0 HD2 LYS A 27 5.496 -2.749 -4.006 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.059 -2.833 -2.311 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.089 -4.930 -2.510 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.587 -4.670 -4.169 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.433 -5.613 -4.902 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 6.421 -4.601 -3.962 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.809 -6.041 -3.302 1.00 15.47 H new ATOM 439 N ALA A 28 1.451 -0.989 -7.674 1.00 6.61 N ATOM 440 CA ALA A 28 1.275 -0.546 -9.022 1.00 7.74 C ATOM 441 C ALA A 28 0.888 0.870 -9.276 1.00 9.17 C ATOM 442 O ALA A 28 1.452 1.437 -10.211 1.00 11.45 O ATOM 443 CB ALA A 28 0.378 -1.590 -9.708 1.00 7.68 C ATOM 0 H ALA A 28 0.828 -1.747 -7.397 1.00 6.61 H new ATOM 0 HA ALA A 28 2.267 -0.493 -9.471 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.210 -1.300 -10.745 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.865 -2.565 -9.678 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.578 -1.646 -9.188 1.00 7.68 H new ATOM 449 N LYS A 29 0.013 1.473 -8.452 1.00 8.96 N ATOM 450 CA LYS A 29 -0.298 2.855 -8.643 1.00 7.90 C ATOM 451 C LYS A 29 0.748 3.808 -8.177 1.00 6.92 C ATOM 452 O LYS A 29 0.841 4.956 -8.607 1.00 6.87 O ATOM 453 CB LYS A 29 -1.643 3.162 -7.963 1.00 10.28 C ATOM 454 CG LYS A 29 -2.847 2.360 -8.460 1.00 14.94 C ATOM 455 CD LYS A 29 -3.087 2.676 -9.937 1.00 19.69 C ATOM 456 CE LYS A 29 -4.063 1.691 -10.583 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.367 1.836 -9.898 1.00 24.98 N ATOM 0 H LYS A 29 -0.467 1.020 -7.675 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.353 3.010 -9.721 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.534 2.989 -6.892 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.859 4.222 -8.094 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.668 1.293 -8.329 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.732 2.609 -7.874 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.478 3.689 -10.032 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.138 2.649 -10.472 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.166 1.897 -11.648 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.693 0.670 -10.490 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -6.107 1.364 -10.456 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.314 1.401 -8.955 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.598 2.845 -9.801 1.00 24.98 H new ATOM 471 N ILE A 30 1.596 3.400 -7.215 1.00 4.57 N ATOM 472 CA ILE A 30 2.669 4.180 -6.681 1.00 5.58 C ATOM 473 C ILE A 30 3.849 4.167 -7.591 1.00 7.26 C ATOM 474 O ILE A 30 4.529 5.159 -7.847 1.00 9.46 O ATOM 475 CB ILE A 30 3.014 3.778 -5.278 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.817 4.048 -4.351 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.244 4.569 -4.801 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.045 3.442 -2.967 1.00 2.00 C ATOM 0 H ILE A 30 1.529 2.476 -6.788 1.00 4.57 H new ATOM 0 HA ILE A 30 2.328 5.213 -6.620 1.00 5.58 H new ATOM 0 HB ILE A 30 3.246 2.713 -5.253 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.659 5.123 -4.259 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.911 3.629 -4.790 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.493 4.275 -3.781 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.089 4.357 -5.456 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.023 5.636 -4.827 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.183 3.648 -2.333 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.178 2.364 -3.059 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.937 3.881 -2.520 1.00 2.00 H new ATOM 490 N GLN A 31 4.017 3.014 -8.263 1.00 7.06 N ATOM 491 CA GLN A 31 4.930 2.853 -9.351 1.00 8.67 C ATOM 492 C GLN A 31 4.521 3.769 -10.453 1.00 10.90 C ATOM 493 O GLN A 31 5.359 4.387 -11.108 1.00 9.63 O ATOM 494 CB GLN A 31 4.892 1.414 -9.892 1.00 9.12 C ATOM 495 CG GLN A 31 5.696 1.173 -11.171 1.00 10.76 C ATOM 496 CD GLN A 31 5.571 -0.293 -11.564 1.00 13.78 C ATOM 497 OE1 GLN A 31 4.568 -0.907 -11.204 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.561 -0.901 -12.270 1.00 14.76 N ATOM 0 H GLN A 31 3.499 2.164 -8.041 1.00 7.06 H new ATOM 0 HA GLN A 31 5.936 3.077 -8.997 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.263 0.743 -9.118 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.853 1.141 -10.079 1.00 9.12 H new ATOM 0 HG2 GLN A 31 5.327 1.811 -11.974 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.743 1.433 -11.013 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.383 -0.370 -12.557 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.482 -1.889 -12.513 1.00 14.76 H new ATOM 507 N ASP A 32 3.193 3.856 -10.648 1.00 10.93 N ATOM 508 CA ASP A 32 2.723 4.659 -11.734 1.00 14.01 C ATOM 509 C ASP A 32 2.904 6.134 -11.630 1.00 14.04 C ATOM 510 O ASP A 32 3.315 6.761 -12.605 1.00 13.39 O ATOM 511 CB ASP A 32 1.256 4.317 -12.046 1.00 18.01 C ATOM 512 CG ASP A 32 0.842 4.787 -13.433 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.335 4.103 -14.369 1.00 25.17 O ATOM 514 OD2 ASP A 32 0.122 5.795 -13.664 1.00 26.29 O ATOM 0 H ASP A 32 2.476 3.397 -10.086 1.00 10.93 H new ATOM 0 HA ASP A 32 3.384 4.388 -12.557 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.111 3.239 -11.971 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.610 4.778 -11.299 1.00 18.01 H new ATOM 519 N LYS A 33 2.699 6.781 -10.468 1.00 14.22 N ATOM 520 CA LYS A 33 2.901 8.170 -10.195 1.00 14.00 C ATOM 521 C LYS A 33 4.343 8.405 -9.899 1.00 12.37 C ATOM 522 O LYS A 33 4.901 9.202 -10.651 1.00 12.17 O ATOM 523 CB LYS A 33 2.055 8.567 -8.974 1.00 18.62 C ATOM 524 CG LYS A 33 0.532 8.556 -9.121 1.00 24.00 C ATOM 525 CD LYS A 33 -0.208 8.401 -7.791 1.00 27.61 C ATOM 526 CE LYS A 33 -1.450 7.514 -7.896 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.453 8.199 -8.741 1.00 30.06 N ATOM 0 H LYS A 33 2.360 6.283 -9.645 1.00 14.22 H new ATOM 0 HA LYS A 33 2.604 8.767 -11.057 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.316 7.897 -8.155 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.354 9.571 -8.673 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.214 9.483 -9.599 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.245 7.741 -9.785 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.472 7.978 -7.051 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.502 9.386 -7.428 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.189 6.548 -8.328 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.860 7.320 -6.905 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -3.310 7.613 -8.807 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.693 9.118 -8.318 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.062 8.348 -9.693 1.00 30.06 H new ATOM 541 N GLU A 34 4.908 7.754 -8.867 1.00 10.11 N ATOM 542 CA GLU A 34 6.123 8.185 -8.248 1.00 10.07 C ATOM 543 C GLU A 34 7.285 7.588 -8.964 1.00 9.32 C ATOM 544 O GLU A 34 8.255 8.265 -9.302 1.00 11.61 O ATOM 545 CB GLU A 34 6.116 7.962 -6.726 1.00 14.77 C ATOM 546 CG GLU A 34 5.067 8.766 -5.955 1.00 18.75 C ATOM 547 CD GLU A 34 5.248 10.249 -6.242 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.260 10.860 -5.805 1.00 21.95 O ATOM 549 OE2 GLU A 34 4.308 10.907 -6.762 1.00 25.19 O ATOM 0 H GLU A 34 4.512 6.910 -8.453 1.00 10.11 H new ATOM 0 HA GLU A 34 6.218 9.267 -8.345 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.954 6.902 -6.531 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.102 8.211 -6.334 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.065 8.449 -6.245 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.164 8.578 -4.886 1.00 18.75 H new ATOM 556 N GLY A 35 7.249 6.278 -9.265 1.00 7.22 N ATOM 557 CA GLY A 35 8.227 5.555 -10.017 1.00 6.29 C ATOM 558 C GLY A 35 9.258 5.057 -9.064 1.00 6.93 C ATOM 559 O GLY A 35 10.442 5.086 -9.395 1.00 7.41 O ATOM 0 H GLY A 35 6.480 5.682 -8.960 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.763 4.723 -10.547 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.682 6.198 -10.770 1.00 6.29 H new ATOM 563 N ILE A 36 8.778 4.503 -7.936 1.00 5.86 N ATOM 564 CA ILE A 36 9.594 3.843 -6.966 1.00 6.07 C ATOM 565 C ILE A 36 9.434 2.396 -7.285 1.00 6.36 C ATOM 566 O ILE A 36 8.278 1.976 -7.316 1.00 6.18 O ATOM 567 CB ILE A 36 9.432 4.174 -5.512 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.658 5.693 -5.427 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.544 3.449 -4.736 1.00 7.36 C ATOM 570 CD1 ILE A 36 9.258 6.298 -4.082 1.00 9.49 C ATOM 0 H ILE A 36 7.788 4.515 -7.691 1.00 5.86 H new ATOM 0 HA ILE A 36 10.613 4.217 -7.065 1.00 6.07 H new ATOM 0 HB ILE A 36 8.463 3.881 -5.107 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.711 5.906 -5.613 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.090 6.181 -6.219 1.00 8.52 H new ATOM 0 HG21 ILE A 36 10.451 3.672 -3.673 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.454 2.374 -4.890 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.517 3.787 -5.094 1.00 7.36 H new ATOM 0 HD11 ILE A 36 9.445 7.372 -4.096 1.00 9.49 H new ATOM 0 HD12 ILE A 36 8.198 6.117 -3.902 1.00 9.49 H new ATOM 0 HD13 ILE A 36 9.845 5.838 -3.287 1.00 9.49 H new ATOM 582 N PRO A 37 10.365 1.546 -7.601 1.00 8.65 N ATOM 583 CA PRO A 37 9.950 0.252 -8.058 1.00 9.18 C ATOM 584 C PRO A 37 9.368 -0.698 -7.069 1.00 9.85 C ATOM 585 O PRO A 37 9.505 -0.409 -5.881 1.00 8.51 O ATOM 586 CB PRO A 37 11.328 -0.353 -8.316 1.00 11.42 C ATOM 587 CG PRO A 37 12.140 0.807 -8.913 1.00 9.27 C ATOM 588 CD PRO A 37 11.696 1.969 -8.010 1.00 8.33 C ATOM 0 HA PRO A 37 9.190 0.377 -8.830 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.779 -0.724 -7.396 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.271 -1.196 -9.005 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.214 0.630 -8.859 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.898 0.983 -9.961 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.362 2.100 -7.157 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.675 2.917 -8.547 1.00 8.33 H new ATOM 596 N PRO A 38 8.725 -1.784 -7.382 1.00 8.71 N ATOM 597 CA PRO A 38 7.806 -2.369 -6.449 1.00 9.08 C ATOM 598 C PRO A 38 8.455 -3.368 -5.553 1.00 9.28 C ATOM 599 O PRO A 38 7.790 -3.742 -4.588 1.00 6.50 O ATOM 600 CB PRO A 38 6.872 -3.102 -7.408 1.00 10.31 C ATOM 601 CG PRO A 38 7.711 -3.544 -8.618 1.00 10.81 C ATOM 602 CD PRO A 38 8.566 -2.273 -8.743 1.00 12.00 C ATOM 0 HA PRO A 38 7.349 -1.638 -5.782 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.419 -3.965 -6.919 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.057 -2.450 -7.723 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.302 -4.439 -8.425 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.110 -3.744 -9.505 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.532 -2.492 -9.198 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.077 -1.530 -9.374 1.00 12.00 H new ATOM 610 N ASP A 39 9.738 -3.696 -5.786 1.00 11.20 N ATOM 611 CA ASP A 39 10.482 -4.515 -4.880 1.00 14.96 C ATOM 612 C ASP A 39 11.002 -3.652 -3.783 1.00 13.99 C ATOM 613 O ASP A 39 11.142 -4.113 -2.651 1.00 13.75 O ATOM 614 CB ASP A 39 11.610 -5.279 -5.592 1.00 24.16 C ATOM 615 CG ASP A 39 12.545 -4.370 -6.377 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.073 -3.469 -7.121 1.00 34.22 O ATOM 617 OD2 ASP A 39 13.790 -4.386 -6.180 1.00 35.55 O ATOM 0 H ASP A 39 10.263 -3.392 -6.606 1.00 11.20 H new ATOM 0 HA ASP A 39 9.827 -5.278 -4.460 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.188 -5.833 -4.853 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.173 -6.012 -6.270 1.00 24.16 H new ATOM 622 N GLN A 40 11.243 -2.374 -4.126 1.00 11.60 N ATOM 623 CA GLN A 40 11.834 -1.391 -3.272 1.00 10.76 C ATOM 624 C GLN A 40 10.857 -0.793 -2.320 1.00 8.01 C ATOM 625 O GLN A 40 11.200 -0.273 -1.259 1.00 8.96 O ATOM 626 CB GLN A 40 12.634 -0.431 -4.169 1.00 11.14 C ATOM 627 CG GLN A 40 13.747 -1.030 -5.031 1.00 14.85 C ATOM 628 CD GLN A 40 14.481 0.041 -5.825 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.459 1.247 -5.585 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.208 -0.405 -6.884 1.00 18.16 N ATOM 0 H GLN A 40 11.013 -2.007 -5.049 1.00 11.60 H new ATOM 0 HA GLN A 40 12.545 -1.829 -2.571 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.931 0.074 -4.831 1.00 11.14 H new ATOM 0 HB3 GLN A 40 13.077 0.334 -3.531 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.455 -1.561 -4.394 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.322 -1.764 -5.716 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.238 -1.402 -7.098 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.723 0.257 -7.464 1.00 18.16 H new ATOM 639 N GLN A 41 9.577 -0.808 -2.733 1.00 6.52 N ATOM 640 CA GLN A 41 8.508 -0.351 -1.900 1.00 3.87 C ATOM 641 C GLN A 41 8.039 -1.403 -0.956 1.00 4.79 C ATOM 642 O GLN A 41 7.860 -2.556 -1.344 1.00 6.34 O ATOM 643 CB GLN A 41 7.257 0.084 -2.681 1.00 4.20 C ATOM 644 CG GLN A 41 7.291 1.201 -3.726 1.00 3.20 C ATOM 645 CD GLN A 41 5.921 1.327 -4.377 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.920 1.404 -3.666 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.942 1.337 -5.737 1.00 7.13 N ATOM 0 H GLN A 41 9.281 -1.139 -3.651 1.00 6.52 H new ATOM 0 HA GLN A 41 8.944 0.500 -1.377 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.879 -0.805 -3.186 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.511 0.371 -1.941 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.571 2.144 -3.257 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.046 0.984 -4.482 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.830 1.268 -6.234 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.070 1.414 -6.260 1.00 7.13 H new ATOM 656 N ARG A 42 7.949 -1.078 0.347 1.00 5.73 N ATOM 657 CA ARG A 42 7.276 -1.907 1.297 1.00 6.97 C ATOM 658 C ARG A 42 6.264 -1.071 2.001 1.00 7.15 C ATOM 659 O ARG A 42 6.592 0.032 2.436 1.00 7.33 O ATOM 660 CB ARG A 42 8.173 -2.548 2.370 1.00 13.23 C ATOM 661 CG ARG A 42 7.697 -3.885 2.941 1.00 21.27 C ATOM 662 CD ARG A 42 8.629 -4.255 4.097 1.00 26.14 C ATOM 663 NE ARG A 42 8.166 -5.626 4.452 1.00 32.26 N ATOM 664 CZ ARG A 42 9.105 -6.545 4.824 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.180 -6.247 5.611 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.826 -7.876 4.704 1.00 36.39 N ATOM 0 H ARG A 42 8.349 -0.229 0.746 1.00 5.73 H new ATOM 0 HA ARG A 42 6.851 -2.730 0.723 1.00 6.97 H new ATOM 0 HB2 ARG A 42 9.166 -2.692 1.944 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.279 -1.842 3.194 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.667 -3.807 3.290 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.716 -4.658 2.172 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.676 -4.245 3.794 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.533 -3.564 4.934 1.00 26.14 H new ATOM 0 HE ARG A 42 7.176 -5.871 4.418 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.313 -5.295 5.953 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.850 -6.976 5.857 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.922 -8.177 4.339 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.521 -8.570 4.979 1.00 36.39 H new ATOM 680 N LEU A 43 5.023 -1.582 2.089 1.00 4.65 N ATOM 681 CA LEU A 43 3.854 -1.073 2.738 1.00 3.51 C ATOM 682 C LEU A 43 3.818 -1.726 4.076 1.00 5.56 C ATOM 683 O LEU A 43 3.897 -2.940 4.255 1.00 4.19 O ATOM 684 CB LEU A 43 2.643 -1.271 1.811 1.00 3.74 C ATOM 685 CG LEU A 43 2.625 -0.373 0.562 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.555 -0.871 -0.425 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.331 1.086 0.948 1.00 9.55 C ATOM 0 H LEU A 43 4.817 -2.475 1.642 1.00 4.65 H new ATOM 0 HA LEU A 43 3.848 0.001 2.922 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.616 -2.313 1.491 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.733 -1.090 2.383 1.00 3.74 H new ATOM 0 HG LEU A 43 3.606 -0.420 0.089 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.548 -0.231 -1.307 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.782 -1.895 -0.722 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.576 -0.841 0.054 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.323 1.705 0.051 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.359 1.144 1.438 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.103 1.445 1.629 1.00 9.55 H new ATOM 699 N ILE A 44 3.485 -0.932 5.109 1.00 4.58 N ATOM 700 CA ILE A 44 3.366 -1.284 6.490 1.00 5.55 C ATOM 701 C ILE A 44 2.117 -0.721 7.074 1.00 5.46 C ATOM 702 O ILE A 44 1.781 0.432 6.809 1.00 6.04 O ATOM 703 CB ILE A 44 4.541 -0.813 7.295 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.900 -1.235 6.712 1.00 10.31 C ATOM 705 CG2 ILE A 44 4.347 -1.304 8.740 1.00 7.39 C ATOM 706 CD1 ILE A 44 7.020 -0.838 7.672 1.00 13.90 C ATOM 0 H ILE A 44 3.279 0.056 4.959 1.00 4.58 H new ATOM 0 HA ILE A 44 3.334 -2.373 6.533 1.00 5.55 H new ATOM 0 HB ILE A 44 4.572 0.276 7.267 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.916 -2.312 6.545 1.00 10.31 H new ATOM 0 HG13 ILE A 44 6.054 -0.760 5.743 1.00 10.31 H new ATOM 0 HG21 ILE A 44 5.188 -0.976 9.352 1.00 7.39 H new ATOM 0 HG22 ILE A 44 3.422 -0.891 9.143 1.00 7.39 H new ATOM 0 HG23 ILE A 44 4.293 -2.393 8.750 1.00 7.39 H new ATOM 0 HD11 ILE A 44 7.981 -1.139 7.255 1.00 13.90 H new ATOM 0 HD12 ILE A 44 7.010 0.242 7.816 1.00 13.90 H new ATOM 0 HD13 ILE A 44 6.870 -1.334 8.631 1.00 13.90 H new ATOM 718 N PHE A 45 1.380 -1.513 7.873 1.00 6.75 N ATOM 719 CA PHE A 45 0.109 -1.105 8.385 1.00 4.70 C ATOM 720 C PHE A 45 0.223 -1.146 9.870 1.00 6.34 C ATOM 721 O PHE A 45 0.031 -2.230 10.418 1.00 5.45 O ATOM 722 CB PHE A 45 -0.983 -2.076 7.907 1.00 5.51 C ATOM 723 CG PHE A 45 -2.308 -2.068 8.590 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.178 -1.003 8.576 1.00 6.86 C ATOM 725 CD2 PHE A 45 -2.753 -3.334 8.890 1.00 5.87 C ATOM 726 CE1 PHE A 45 -4.473 -1.188 8.998 1.00 6.68 C ATOM 727 CE2 PHE A 45 -4.035 -3.475 9.366 1.00 6.64 C ATOM 728 CZ PHE A 45 -4.919 -2.423 9.406 1.00 6.84 C ATOM 0 H PHE A 45 1.669 -2.446 8.167 1.00 6.75 H new ATOM 0 HA PHE A 45 -0.161 -0.107 8.039 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.157 -1.880 6.849 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -0.581 -3.086 7.982 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -2.847 -0.032 8.237 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -2.113 -4.194 8.755 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.152 -0.348 9.009 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -4.358 -4.443 9.720 1.00 6.64 H new ATOM 0 HZ PHE A 45 -5.934 -2.562 9.748 1.00 6.84 H new ATOM 738 N ALA A 46 0.533 -0.020 10.538 1.00 6.53 N ATOM 739 CA ALA A 46 1.007 0.098 11.882 1.00 7.15 C ATOM 740 C ALA A 46 2.253 -0.687 12.105 1.00 9.00 C ATOM 741 O ALA A 46 3.340 -0.125 11.986 1.00 11.15 O ATOM 742 CB ALA A 46 -0.133 -0.132 12.888 1.00 8.99 C ATOM 0 H ALA A 46 0.442 0.893 10.092 1.00 6.53 H new ATOM 0 HA ALA A 46 1.326 1.124 12.066 1.00 7.15 H new ATOM 0 HB1 ALA A 46 0.253 -0.037 13.903 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -0.916 0.609 12.726 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -0.545 -1.131 12.749 1.00 8.99 H new ATOM 748 N GLY A 47 2.274 -2.007 12.366 1.00 9.35 N ATOM 749 CA GLY A 47 3.463 -2.799 12.402 1.00 11.68 C ATOM 750 C GLY A 47 3.363 -4.017 11.549 1.00 11.14 C ATOM 751 O GLY A 47 4.303 -4.804 11.450 1.00 13.93 O ATOM 0 H GLY A 47 1.428 -2.543 12.560 1.00 9.35 H new ATOM 0 HA2 GLY A 47 4.308 -2.195 12.070 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.667 -3.096 13.431 1.00 11.68 H new ATOM 755 N LYS A 48 2.227 -4.280 10.879 1.00 10.47 N ATOM 756 CA LYS A 48 2.120 -5.399 9.994 1.00 8.82 C ATOM 757 C LYS A 48 2.645 -5.127 8.627 1.00 7.68 C ATOM 758 O LYS A 48 2.189 -4.300 7.839 1.00 6.47 O ATOM 759 CB LYS A 48 0.659 -5.834 9.792 1.00 9.74 C ATOM 760 CG LYS A 48 -0.007 -6.348 11.070 1.00 14.14 C ATOM 761 CD LYS A 48 -1.454 -6.814 10.895 1.00 16.32 C ATOM 762 CE LYS A 48 -1.934 -7.632 12.096 1.00 20.04 C ATOM 763 NZ LYS A 48 -3.385 -7.857 11.913 1.00 23.92 N ATOM 0 H LYS A 48 1.380 -3.716 10.950 1.00 10.47 H new ATOM 0 HA LYS A 48 2.713 -6.172 10.482 1.00 8.82 H new ATOM 0 HB2 LYS A 48 0.087 -4.990 9.408 1.00 9.74 H new ATOM 0 HB3 LYS A 48 0.623 -6.616 9.033 1.00 9.74 H new ATOM 0 HG2 LYS A 48 0.582 -7.177 11.462 1.00 14.14 H new ATOM 0 HG3 LYS A 48 0.017 -5.557 11.819 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.102 -5.948 10.762 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.536 -7.415 9.989 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -1.401 -8.581 12.154 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -1.741 -7.100 13.027 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -3.754 -8.412 12.711 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -3.876 -6.941 11.872 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -3.547 -8.376 11.026 1.00 23.92 H new ATOM 777 N GLN A 49 3.747 -5.800 8.249 1.00 8.89 N ATOM 778 CA GLN A 49 4.256 -5.765 6.913 1.00 7.18 C ATOM 779 C GLN A 49 3.343 -6.509 6.001 1.00 8.23 C ATOM 780 O GLN A 49 2.794 -7.573 6.282 1.00 9.70 O ATOM 781 CB GLN A 49 5.666 -6.377 6.858 1.00 11.67 C ATOM 782 CG GLN A 49 6.735 -5.719 7.732 1.00 15.82 C ATOM 783 CD GLN A 49 7.924 -6.590 8.110 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.900 -7.813 7.977 1.00 23.23 O ATOM 785 NE2 GLN A 49 9.018 -5.999 8.659 1.00 20.67 N ATOM 0 H GLN A 49 4.295 -6.380 8.884 1.00 8.89 H new ATOM 0 HA GLN A 49 4.315 -4.726 6.590 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.593 -7.427 7.142 1.00 11.67 H new ATOM 0 HB3 GLN A 49 6.008 -6.350 5.824 1.00 11.67 H new ATOM 0 HG2 GLN A 49 7.108 -4.837 7.211 1.00 15.82 H new ATOM 0 HG3 GLN A 49 6.261 -5.370 8.649 1.00 15.82 H new ATOM 0 HE21 GLN A 49 9.047 -4.986 8.773 1.00 20.67 H new ATOM 0 HE22 GLN A 49 9.810 -6.569 8.957 1.00 20.67 H new ATOM 794 N LEU A 50 3.202 -5.946 4.787 1.00 6.51 N ATOM 795 CA LEU A 50 2.183 -6.304 3.849 1.00 7.41 C ATOM 796 C LEU A 50 2.848 -7.065 2.754 1.00 8.27 C ATOM 797 O LEU A 50 3.543 -6.522 1.898 1.00 8.34 O ATOM 798 CB LEU A 50 1.428 -5.096 3.268 1.00 7.13 C ATOM 799 CG LEU A 50 0.680 -4.223 4.289 1.00 7.53 C ATOM 800 CD1 LEU A 50 -0.268 -3.259 3.555 1.00 9.11 C ATOM 801 CD2 LEU A 50 -0.286 -5.146 5.050 1.00 8.14 C ATOM 0 H LEU A 50 3.823 -5.212 4.445 1.00 6.51 H new ATOM 0 HA LEU A 50 1.428 -6.897 4.365 1.00 7.41 H new ATOM 0 HB2 LEU A 50 2.141 -4.468 2.734 1.00 7.13 H new ATOM 0 HB3 LEU A 50 0.710 -5.459 2.533 1.00 7.13 H new ATOM 0 HG LEU A 50 1.409 -3.702 4.910 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -0.796 -2.643 4.283 1.00 9.11 H new ATOM 0 HD12 LEU A 50 0.309 -2.619 2.888 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -0.990 -3.832 2.973 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -0.839 -4.565 5.788 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -0.985 -5.600 4.347 1.00 8.14 H new ATOM 0 HD23 LEU A 50 0.280 -5.928 5.555 1.00 8.14 H new ATOM 813 N GLU A 51 2.601 -8.381 2.629 1.00 9.43 N ATOM 814 CA GLU A 51 3.297 -9.144 1.640 1.00 11.90 C ATOM 815 C GLU A 51 2.644 -9.161 0.301 1.00 11.49 C ATOM 816 O GLU A 51 1.437 -8.976 0.153 1.00 9.88 O ATOM 817 CB GLU A 51 3.425 -10.584 2.166 1.00 16.56 C ATOM 818 CG GLU A 51 4.567 -10.676 3.179 1.00 26.06 C ATOM 819 CD GLU A 51 5.974 -10.611 2.603 1.00 29.86 C ATOM 820 OE1 GLU A 51 6.425 -11.672 2.094 1.00 33.44 O ATOM 821 OE2 GLU A 51 6.615 -9.531 2.709 1.00 32.13 O ATOM 0 H GLU A 51 1.937 -8.907 3.197 1.00 9.43 H new ATOM 0 HA GLU A 51 4.265 -8.668 1.485 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.490 -10.893 2.632 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.609 -11.267 1.337 1.00 16.56 H new ATOM 0 HG2 GLU A 51 4.453 -9.867 3.900 1.00 26.06 H new ATOM 0 HG3 GLU A 51 4.464 -11.611 3.730 1.00 26.06 H new ATOM 828 N ASP A 52 3.415 -9.359 -0.784 1.00 12.71 N ATOM 829 CA ASP A 52 3.111 -9.048 -2.146 1.00 16.56 C ATOM 830 C ASP A 52 1.792 -9.488 -2.681 1.00 15.83 C ATOM 831 O ASP A 52 0.940 -8.702 -3.092 1.00 17.21 O ATOM 832 CB ASP A 52 4.313 -9.281 -3.076 1.00 21.05 C ATOM 833 CG ASP A 52 5.591 -8.790 -2.411 1.00 25.12 C ATOM 834 OD1 ASP A 52 6.159 -9.573 -1.604 1.00 28.37 O ATOM 835 OD2 ASP A 52 6.014 -7.616 -2.584 1.00 25.82 O ATOM 0 H ASP A 52 4.341 -9.778 -0.695 1.00 12.71 H new ATOM 0 HA ASP A 52 2.934 -7.973 -2.128 1.00 16.56 H new ATOM 0 HB2 ASP A 52 4.401 -10.342 -3.311 1.00 21.05 H new ATOM 0 HB3 ASP A 52 4.160 -8.757 -4.019 1.00 21.05 H new ATOM 840 N GLY A 53 1.590 -10.816 -2.619 1.00 15.00 N ATOM 841 CA GLY A 53 0.468 -11.447 -3.241 1.00 11.77 C ATOM 842 C GLY A 53 -0.585 -11.918 -2.297 1.00 11.10 C ATOM 843 O GLY A 53 -1.162 -13.004 -2.300 1.00 11.25 O ATOM 0 H GLY A 53 2.213 -11.460 -2.131 1.00 15.00 H new ATOM 0 HA2 GLY A 53 0.019 -10.746 -3.945 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.823 -12.298 -3.822 1.00 11.77 H new ATOM 847 N ARG A 54 -1.044 -11.017 -1.410 1.00 8.53 N ATOM 848 CA ARG A 54 -2.130 -11.275 -0.516 1.00 9.05 C ATOM 849 C ARG A 54 -3.141 -10.186 -0.629 1.00 8.96 C ATOM 850 O ARG A 54 -2.772 -9.068 -0.985 1.00 11.60 O ATOM 851 CB ARG A 54 -1.619 -11.156 0.930 1.00 7.97 C ATOM 852 CG ARG A 54 -0.489 -12.131 1.268 1.00 9.62 C ATOM 853 CD ARG A 54 -0.276 -12.520 2.732 1.00 12.20 C ATOM 854 NE ARG A 54 1.053 -13.194 2.745 1.00 18.23 N ATOM 855 CZ ARG A 54 1.761 -13.452 3.883 1.00 22.08 C ATOM 856 NH1 ARG A 54 1.388 -12.882 5.065 1.00 23.38 N ATOM 857 NH2 ARG A 54 2.950 -14.120 3.942 1.00 25.50 N ATOM 0 H ARG A 54 -0.648 -10.082 -1.312 1.00 8.53 H new ATOM 0 HA ARG A 54 -2.540 -12.257 -0.753 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -1.270 -10.137 1.099 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -2.450 -11.326 1.614 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -0.661 -13.047 0.703 1.00 9.62 H new ATOM 0 HG3 ARG A 54 0.442 -11.700 0.900 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -0.284 -11.645 3.381 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -1.063 -13.186 3.085 1.00 12.20 H new ATOM 0 HE ARG A 54 1.457 -13.479 1.853 1.00 18.23 H new ATOM 0 HH11 ARG A 54 0.579 -12.262 5.099 1.00 23.38 H new ATOM 0 HH12 ARG A 54 1.918 -13.076 5.914 1.00 23.38 H new ATOM 0 HH21 ARG A 54 3.380 -14.473 3.087 1.00 25.50 H new ATOM 0 HH22 ARG A 54 3.409 -14.267 4.841 1.00 25.50 H new ATOM 871 N THR A 55 -4.415 -10.370 -0.242 1.00 9.05 N ATOM 872 CA THR A 55 -5.409 -9.383 -0.530 1.00 9.03 C ATOM 873 C THR A 55 -5.395 -8.413 0.600 1.00 8.15 C ATOM 874 O THR A 55 -5.092 -8.697 1.758 1.00 5.91 O ATOM 875 CB THR A 55 -6.801 -9.909 -0.721 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.214 -10.654 0.415 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.901 -10.852 -1.931 1.00 11.71 C ATOM 0 H THR A 55 -4.754 -11.189 0.263 1.00 9.05 H new ATOM 0 HA THR A 55 -5.152 -8.934 -1.489 1.00 9.03 H new ATOM 0 HB THR A 55 -7.435 -9.036 -0.877 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.188 -10.599 0.506 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.926 -11.208 -2.031 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.614 -10.315 -2.835 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.234 -11.702 -1.786 1.00 11.71 H new ATOM 885 N LEU A 56 -5.911 -7.185 0.408 1.00 6.91 N ATOM 886 CA LEU A 56 -6.143 -6.279 1.490 1.00 8.29 C ATOM 887 C LEU A 56 -7.103 -6.802 2.503 1.00 8.05 C ATOM 888 O LEU A 56 -6.987 -6.458 3.678 1.00 10.17 O ATOM 889 CB LEU A 56 -6.690 -4.968 0.900 1.00 6.60 C ATOM 890 CG LEU A 56 -5.578 -4.201 0.164 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.327 -3.139 -0.658 1.00 8.64 C ATOM 892 CD2 LEU A 56 -4.623 -3.418 1.080 1.00 9.85 C ATOM 0 H LEU A 56 -6.170 -6.817 -0.507 1.00 6.91 H new ATOM 0 HA LEU A 56 -5.197 -6.130 2.010 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -7.507 -5.185 0.211 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.101 -4.348 1.697 1.00 6.60 H new ATOM 0 HG LEU A 56 -4.974 -4.920 -0.389 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.609 -2.541 -1.219 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.010 -3.630 -1.351 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -6.893 -2.492 0.013 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -3.873 -2.910 0.474 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.189 -2.682 1.651 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -4.129 -4.107 1.765 1.00 9.85 H new ATOM 904 N SER A 57 -8.087 -7.643 2.137 1.00 8.92 N ATOM 905 CA SER A 57 -9.111 -8.372 2.818 1.00 9.00 C ATOM 906 C SER A 57 -8.652 -9.435 3.756 1.00 9.44 C ATOM 907 O SER A 57 -9.334 -9.846 4.693 1.00 10.91 O ATOM 908 CB SER A 57 -10.175 -8.951 1.870 1.00 10.32 C ATOM 909 OG SER A 57 -9.738 -9.811 0.828 1.00 13.59 O ATOM 0 H SER A 57 -8.170 -7.847 1.141 1.00 8.92 H new ATOM 0 HA SER A 57 -9.557 -7.595 3.439 1.00 9.00 H new ATOM 0 HB2 SER A 57 -10.899 -9.498 2.474 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.707 -8.116 1.414 1.00 10.32 H new ATOM 0 HG SER A 57 -10.511 -10.108 0.303 1.00 13.59 H new ATOM 915 N ASP A 58 -7.400 -9.889 3.570 1.00 9.11 N ATOM 916 CA ASP A 58 -6.685 -10.785 4.425 1.00 7.91 C ATOM 917 C ASP A 58 -6.047 -10.088 5.577 1.00 9.12 C ATOM 918 O ASP A 58 -6.120 -10.511 6.730 1.00 8.61 O ATOM 919 CB ASP A 58 -5.680 -11.663 3.660 1.00 8.41 C ATOM 920 CG ASP A 58 -5.246 -12.934 4.377 1.00 11.50 C ATOM 921 OD1 ASP A 58 -6.109 -13.846 4.474 1.00 10.05 O ATOM 922 OD2 ASP A 58 -4.103 -13.076 4.887 1.00 11.70 O ATOM 0 H ASP A 58 -6.847 -9.608 2.760 1.00 9.11 H new ATOM 0 HA ASP A 58 -7.434 -11.459 4.840 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -6.120 -11.939 2.702 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -4.793 -11.067 3.444 1.00 8.41 H new ATOM 927 N TYR A 59 -5.489 -8.881 5.372 1.00 7.97 N ATOM 928 CA TYR A 59 -5.179 -7.996 6.451 1.00 8.45 C ATOM 929 C TYR A 59 -6.291 -7.194 7.035 1.00 10.98 C ATOM 930 O TYR A 59 -6.190 -6.929 8.232 1.00 12.95 O ATOM 931 CB TYR A 59 -4.153 -7.000 5.883 1.00 7.94 C ATOM 932 CG TYR A 59 -2.851 -7.679 5.632 1.00 6.91 C ATOM 933 CD1 TYR A 59 -1.976 -7.915 6.666 1.00 6.98 C ATOM 934 CD2 TYR A 59 -2.448 -7.920 4.339 1.00 4.59 C ATOM 935 CE1 TYR A 59 -0.817 -8.612 6.418 1.00 6.52 C ATOM 936 CE2 TYR A 59 -1.227 -8.506 4.100 1.00 5.39 C ATOM 937 CZ TYR A 59 -0.439 -8.942 5.138 1.00 6.76 C ATOM 938 OH TYR A 59 0.759 -9.641 4.878 1.00 7.63 O ATOM 0 H TYR A 59 -5.251 -8.516 4.450 1.00 7.97 H new ATOM 0 HA TYR A 59 -4.847 -8.631 7.272 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -4.530 -6.569 4.955 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -4.011 -6.176 6.582 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -2.196 -7.557 7.661 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -3.089 -7.650 3.513 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -0.190 -8.907 7.247 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -0.883 -8.625 3.083 1.00 5.39 H new ATOM 0 HH TYR A 59 1.519 -9.125 5.219 1.00 7.63 H new ATOM 948 N ASN A 60 -7.425 -6.995 6.340 1.00 12.38 N ATOM 949 CA ASN A 60 -8.568 -6.339 6.895 1.00 13.94 C ATOM 950 C ASN A 60 -8.417 -4.861 7.007 1.00 14.16 C ATOM 951 O ASN A 60 -8.562 -4.218 8.046 1.00 14.26 O ATOM 952 CB ASN A 60 -9.314 -7.026 8.051 1.00 19.23 C ATOM 953 CG ASN A 60 -9.860 -8.438 7.889 1.00 22.65 C ATOM 954 OD1 ASN A 60 -9.377 -9.399 8.486 1.00 25.45 O ATOM 955 ND2 ASN A 60 -10.793 -8.656 6.924 1.00 24.09 N ATOM 0 H ASN A 60 -7.551 -7.296 5.373 1.00 12.38 H new ATOM 0 HA ASN A 60 -9.310 -6.493 6.112 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -8.639 -7.039 8.907 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.154 -6.385 8.317 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -11.085 -9.608 6.702 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.201 -7.868 6.422 1.00 24.09 H new ATOM 962 N ILE A 61 -8.147 -4.213 5.860 1.00 11.08 N ATOM 963 CA ILE A 61 -7.924 -2.817 5.645 1.00 11.78 C ATOM 964 C ILE A 61 -9.265 -2.191 5.465 1.00 13.74 C ATOM 965 O ILE A 61 -9.982 -2.733 4.625 1.00 14.60 O ATOM 966 CB ILE A 61 -7.016 -2.598 4.472 1.00 11.80 C ATOM 967 CG1 ILE A 61 -5.706 -3.370 4.702 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.824 -1.118 4.097 1.00 13.29 C ATOM 969 CD1 ILE A 61 -4.791 -2.996 5.867 1.00 11.42 C ATOM 0 H ILE A 61 -8.078 -4.731 4.984 1.00 11.08 H new ATOM 0 HA ILE A 61 -7.417 -2.355 6.492 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.496 -3.004 3.582 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -5.967 -4.422 4.820 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -5.117 -3.288 3.788 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.155 -1.044 3.240 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.789 -0.679 3.843 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.392 -0.582 4.942 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -3.918 -3.649 5.868 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -4.469 -1.960 5.759 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.332 -3.112 6.806 1.00 11.42 H new ATOM 981 N GLN A 62 -9.625 -1.136 6.216 1.00 13.97 N ATOM 982 CA GLN A 62 -10.818 -0.367 6.039 1.00 15.52 C ATOM 983 C GLN A 62 -10.407 0.910 5.391 1.00 13.94 C ATOM 984 O GLN A 62 -9.254 1.336 5.428 1.00 12.15 O ATOM 985 CB GLN A 62 -11.558 -0.165 7.372 1.00 19.53 C ATOM 986 CG GLN A 62 -10.992 0.883 8.333 1.00 26.38 C ATOM 987 CD GLN A 62 -12.016 1.077 9.443 1.00 30.61 C ATOM 988 OE1 GLN A 62 -12.557 2.158 9.667 1.00 33.23 O ATOM 989 NE2 GLN A 62 -12.180 0.044 10.312 1.00 32.71 N ATOM 0 H GLN A 62 -9.052 -0.801 6.990 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.538 -0.883 5.403 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.590 0.104 7.148 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -11.584 -1.122 7.893 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -10.038 0.553 8.744 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -10.807 1.822 7.812 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -11.732 -0.854 10.128 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -12.751 0.167 11.148 1.00 32.71 H new ATOM 998 N LYS A 63 -11.394 1.682 4.902 1.00 11.73 N ATOM 999 CA LYS A 63 -11.291 2.901 4.161 1.00 11.97 C ATOM 1000 C LYS A 63 -10.588 3.947 4.957 1.00 10.41 C ATOM 1001 O LYS A 63 -10.717 3.950 6.180 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.668 3.438 3.735 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.543 3.923 4.893 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.720 4.728 4.340 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.676 5.148 5.458 1.00 23.42 C ATOM 1006 NZ LYS A 63 -14.990 6.003 6.452 1.00 25.97 N ATOM 0 H LYS A 63 -12.370 1.420 5.043 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.717 2.671 3.263 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.523 4.261 3.036 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.200 2.653 3.197 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.909 3.072 5.468 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -12.955 4.539 5.574 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.348 5.613 3.824 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.258 4.132 3.603 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.523 5.687 5.033 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.076 4.262 5.950 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -15.693 6.424 7.092 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -14.322 5.427 7.003 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -14.472 6.759 5.961 1.00 25.97 H new ATOM 1020 N GLU A 64 -9.859 4.846 4.272 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.163 5.960 4.834 1.00 10.94 C ATOM 1022 C GLU A 64 -8.109 5.635 5.836 1.00 9.74 C ATOM 1023 O GLU A 64 -7.848 6.403 6.761 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.197 6.985 5.330 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.295 7.446 4.369 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.350 8.218 5.148 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.058 9.295 5.734 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.530 7.788 5.044 1.00 31.72 O ATOM 0 H GLU A 64 -9.750 4.790 3.259 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.564 6.399 4.037 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -10.683 6.564 6.210 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.653 7.870 5.659 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.870 8.075 3.587 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.747 6.586 3.875 1.00 24.16 H new ATOM 1035 N SER A 65 -7.515 4.438 5.687 1.00 6.85 N ATOM 1036 CA SER A 65 -6.407 4.080 6.517 1.00 6.90 C ATOM 1037 C SER A 65 -5.198 4.789 6.010 1.00 4.72 C ATOM 1038 O SER A 65 -5.029 4.947 4.802 1.00 3.91 O ATOM 1039 CB SER A 65 -6.184 2.559 6.574 1.00 7.28 C ATOM 1040 OG SER A 65 -7.269 1.962 7.269 1.00 10.56 O ATOM 0 H SER A 65 -7.794 3.731 5.007 1.00 6.85 H new ATOM 0 HA SER A 65 -6.617 4.385 7.542 1.00 6.90 H new ATOM 0 HB2 SER A 65 -6.111 2.150 5.566 1.00 7.28 H new ATOM 0 HB3 SER A 65 -5.244 2.334 7.078 1.00 7.28 H new ATOM 0 HG SER A 65 -7.973 1.722 6.631 1.00 10.56 H new ATOM 1046 N THR A 66 -4.264 5.092 6.928 1.00 4.48 N ATOM 1047 CA THR A 66 -2.944 5.545 6.616 1.00 3.80 C ATOM 1048 C THR A 66 -2.089 4.329 6.723 1.00 4.60 C ATOM 1049 O THR A 66 -1.662 3.919 7.801 1.00 5.33 O ATOM 1050 CB THR A 66 -2.486 6.740 7.399 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.240 7.891 7.047 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.039 7.082 7.006 1.00 3.40 C ATOM 0 H THR A 66 -4.436 5.018 7.931 1.00 4.48 H new ATOM 0 HA THR A 66 -2.889 5.961 5.610 1.00 3.80 H new ATOM 0 HB THR A 66 -2.594 6.496 8.456 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.927 8.659 7.569 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.703 7.950 7.573 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.392 6.233 7.225 1.00 3.40 H new ATOM 0 HG23 THR A 66 -0.995 7.306 5.940 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.747 3.841 5.517 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.769 2.836 5.236 1.00 3.85 C ATOM 1062 C LEU A 67 0.523 3.571 5.136 1.00 3.80 C ATOM 1063 O LEU A 67 0.592 4.629 4.513 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.979 2.139 3.882 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.236 1.282 3.654 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -1.716 0.136 2.770 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.736 0.701 4.987 1.00 8.12 C ATOM 0 H LEU A 67 -2.195 4.181 4.666 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.817 2.071 6.010 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.967 2.911 3.113 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.113 1.501 3.706 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.061 1.844 3.216 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -2.534 -0.546 2.540 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.314 0.545 1.843 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -0.931 -0.404 3.299 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.626 0.097 4.810 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.957 0.079 5.428 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -2.980 1.515 5.670 1.00 8.12 H new ATOM 1079 N HIS A 68 1.620 3.110 5.762 1.00 2.94 N ATOM 1080 CA HIS A 68 2.848 3.819 5.574 1.00 4.17 C ATOM 1081 C HIS A 68 3.802 3.101 4.682 1.00 5.32 C ATOM 1082 O HIS A 68 3.897 1.880 4.564 1.00 7.70 O ATOM 1083 CB HIS A 68 3.527 4.338 6.853 1.00 5.57 C ATOM 1084 CG HIS A 68 4.136 3.297 7.745 1.00 9.95 C ATOM 1085 ND1 HIS A 68 3.449 2.601 8.719 1.00 13.74 N ATOM 1086 CD2 HIS A 68 5.429 2.912 7.912 1.00 12.79 C ATOM 1087 CE1 HIS A 68 4.366 1.889 9.427 1.00 14.75 C ATOM 1088 NE2 HIS A 68 5.594 2.033 8.963 1.00 16.30 N ATOM 0 H HIS A 68 1.662 2.290 6.368 1.00 2.94 H new ATOM 0 HA HIS A 68 2.532 4.726 5.058 1.00 4.17 H new ATOM 0 HB2 HIS A 68 4.307 5.043 6.566 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.790 4.896 7.430 1.00 5.57 H new ATOM 0 HD1 HIS A 68 2.442 2.618 8.878 1.00 13.74 H new ATOM 0 HD2 HIS A 68 6.241 3.257 7.289 1.00 12.79 H new ATOM 0 HE1 HIS A 68 4.117 1.272 10.278 1.00 14.75 H new ATOM 1096 N LEU A 69 4.562 3.886 3.899 1.00 5.29 N ATOM 1097 CA LEU A 69 5.416 3.448 2.839 1.00 3.97 C ATOM 1098 C LEU A 69 6.838 3.503 3.281 1.00 5.07 C ATOM 1099 O LEU A 69 7.166 4.550 3.838 1.00 4.34 O ATOM 1100 CB LEU A 69 5.160 4.355 1.623 1.00 6.08 C ATOM 1101 CG LEU A 69 5.941 4.023 0.340 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.566 2.720 -0.386 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.928 5.133 -0.725 1.00 6.87 C ATOM 0 H LEU A 69 4.580 4.899 4.016 1.00 5.29 H new ATOM 0 HA LEU A 69 5.205 2.414 2.565 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.095 4.323 1.392 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.393 5.381 1.908 1.00 6.08 H new ATOM 0 HG LEU A 69 6.935 3.905 0.772 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.190 2.605 -1.273 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.725 1.873 0.281 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.518 2.757 -0.682 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.503 4.811 -1.593 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.900 5.337 -1.026 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.372 6.039 -0.312 1.00 6.87 H new ATOM 1115 N VAL A 70 7.694 2.469 3.193 1.00 4.29 N ATOM 1116 CA VAL A 70 9.070 2.546 3.574 1.00 6.26 C ATOM 1117 C VAL A 70 9.911 1.882 2.539 1.00 9.22 C ATOM 1118 O VAL A 70 9.443 1.195 1.632 1.00 9.36 O ATOM 1119 CB VAL A 70 9.299 1.980 4.944 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.801 2.903 6.069 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.624 0.615 5.159 1.00 8.54 C ATOM 0 H VAL A 70 7.420 1.550 2.846 1.00 4.29 H new ATOM 0 HA VAL A 70 9.363 3.594 3.631 1.00 6.26 H new ATOM 0 HB VAL A 70 10.383 1.874 4.994 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.996 2.437 7.035 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.324 3.858 6.015 1.00 9.76 H new ATOM 0 HG13 VAL A 70 7.730 3.069 5.956 1.00 9.76 H new ATOM 0 HG21 VAL A 70 8.829 0.263 6.170 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.547 0.716 5.022 1.00 8.54 H new ATOM 0 HG23 VAL A 70 9.016 -0.102 4.438 1.00 8.54 H new ATOM 1131 N LEU A 71 11.216 2.193 2.637 1.00 12.71 N ATOM 1132 CA LEU A 71 12.166 1.813 1.639 1.00 16.06 C ATOM 1133 C LEU A 71 12.708 0.471 1.995 1.00 18.09 C ATOM 1134 O LEU A 71 12.990 0.232 3.168 1.00 19.26 O ATOM 1135 CB LEU A 71 13.147 2.974 1.403 1.00 17.10 C ATOM 1136 CG LEU A 71 14.224 2.659 0.352 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.501 2.575 -1.004 1.00 19.57 C ATOM 1138 CD2 LEU A 71 15.338 3.719 0.360 1.00 17.51 C ATOM 0 H LEU A 71 11.616 2.714 3.417 1.00 12.71 H new ATOM 0 HA LEU A 71 11.740 1.661 0.647 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.587 3.854 1.086 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.633 3.227 2.346 1.00 17.10 H new ATOM 0 HG LEU A 71 14.725 1.715 0.568 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.224 2.352 -1.789 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.750 1.786 -0.968 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.016 3.528 -1.217 1.00 19.57 H new ATOM 0 HD21 LEU A 71 16.084 3.468 -0.394 1.00 17.51 H new ATOM 0 HD22 LEU A 71 14.911 4.697 0.137 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.809 3.744 1.343 1.00 17.51 H new