USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 143:sc= 1.3 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.973 USER MOD Set 2.1: A 22 THR OG1 : rot -44:sc= 0.191 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.966 K(o=1.2,f=-5!) USER MOD Set 3.1: A 7 THR OG1 : rot -70:sc= 0.195 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0235 USER MOD Single : A 1 MET CE :methyl 161:sc= -0.0655 (180deg=-0.558) USER MOD Single : A 1 MET N :NH3+ -163:sc= 1.6 (180deg=1.24) USER MOD Single : A 2 GLN : amide:sc=-0.00932 X(o=-0.0093,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 1.17 (180deg=1.1) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -84:sc= 0.115 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0381 USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= 1.31 (180deg=0.829) USER MOD Single : A 29 LYS NZ :NH3+ 154:sc= 1.15 (180deg=0.697) USER MOD Single : A 31 GLN : amide:sc= -0.031 X(o=-0.031,f=-0.048) USER MOD Single : A 33 LYS NZ :NH3+ -137:sc= 0.0351 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 41 GLN : amide:sc= 1.25 K(o=1.2,f=-4.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0356 K(o=-0.036,f=-0.66) USER MOD Single : A 59 TYR OH : rot 130:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0879 X(o=-0.088,f=-0.088) USER MOD Single : A 63 LYS NZ :NH3+ -155:sc= 0.659 (180deg=0.338) USER MOD Single : A 65 SER OG : rot 96:sc= 1.29 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0281 X(o=-0.028,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.304 -7.076 -4.676 1.00 9.67 N ATOM 2 CA MET A 1 11.264 -7.128 -3.222 1.00 10.38 C ATOM 3 C MET A 1 9.941 -7.653 -2.680 1.00 9.62 C ATOM 4 O MET A 1 8.825 -7.280 -3.075 1.00 9.62 O ATOM 5 CB MET A 1 11.707 -5.769 -2.655 1.00 13.77 C ATOM 6 CG MET A 1 11.661 -5.677 -1.106 1.00 16.29 C ATOM 7 SD MET A 1 12.034 -4.019 -0.427 1.00 17.17 S ATOM 8 CE MET A 1 10.586 -3.116 -1.075 1.00 16.11 C ATOM 0 H1 MET A 1 12.291 -6.994 -4.993 1.00 9.67 H new ATOM 0 H2 MET A 1 10.886 -7.945 -5.066 1.00 9.67 H new ATOM 0 H3 MET A 1 10.764 -6.252 -5.009 1.00 9.67 H new ATOM 0 HA MET A 1 11.979 -7.871 -2.867 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.724 -5.563 -2.989 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.070 -4.989 -3.073 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.670 -5.979 -0.767 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.371 -6.393 -0.692 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.448 -2.196 -0.508 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.748 -2.874 -2.125 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.696 -3.738 -0.979 1.00 16.11 H new ATOM 20 N GLN A 2 9.972 -8.491 -1.649 1.00 9.27 N ATOM 21 CA GLN A 2 8.806 -9.042 -1.028 1.00 9.07 C ATOM 22 C GLN A 2 8.447 -8.204 0.154 1.00 8.72 C ATOM 23 O GLN A 2 9.192 -8.038 1.120 1.00 8.22 O ATOM 24 CB GLN A 2 9.055 -10.492 -0.518 1.00 14.46 C ATOM 25 CG GLN A 2 7.777 -11.257 -0.001 1.00 17.01 C ATOM 26 CD GLN A 2 7.869 -12.741 -0.149 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.943 -13.555 0.822 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.836 -13.158 -1.447 1.00 19.49 N ATOM 0 H GLN A 2 10.843 -8.806 -1.221 1.00 9.27 H new ATOM 0 HA GLN A 2 8.009 -9.058 -1.772 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.502 -11.071 -1.326 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.786 -10.454 0.289 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.618 -11.014 1.050 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.904 -10.899 -0.546 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.776 -12.474 -2.201 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.871 -14.154 -1.664 1.00 19.49 H new ATOM 37 N ILE A 3 7.212 -7.666 0.213 1.00 5.87 N ATOM 38 CA ILE A 3 6.653 -6.890 1.312 1.00 5.07 C ATOM 39 C ILE A 3 5.226 -7.464 1.592 1.00 4.01 C ATOM 40 O ILE A 3 4.565 -8.120 0.800 1.00 4.61 O ATOM 41 CB ILE A 3 6.542 -5.371 1.009 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.670 -5.014 -0.188 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.943 -4.755 1.183 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.482 -3.441 -0.282 1.00 10.83 C ATOM 0 H ILE A 3 6.549 -7.774 -0.555 1.00 5.87 H new ATOM 0 HA ILE A 3 7.321 -6.977 2.169 1.00 5.07 H new ATOM 0 HB ILE A 3 5.920 -4.848 1.736 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.127 -5.388 -1.104 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.698 -5.499 -0.096 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.898 -3.686 0.977 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.286 -4.913 2.206 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.638 -5.230 0.490 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.857 -3.200 -1.142 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.004 -3.077 0.627 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.456 -2.964 -0.396 1.00 10.83 H new ATOM 56 N PHE A 4 4.765 -7.353 2.857 1.00 4.55 N ATOM 57 CA PHE A 4 3.483 -7.807 3.315 1.00 4.68 C ATOM 58 C PHE A 4 2.476 -6.697 3.628 1.00 5.30 C ATOM 59 O PHE A 4 2.754 -5.731 4.335 1.00 5.58 O ATOM 60 CB PHE A 4 3.748 -8.658 4.581 1.00 4.83 C ATOM 61 CG PHE A 4 4.687 -9.811 4.356 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.372 -10.816 3.473 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.956 -9.882 5.017 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.278 -11.848 3.166 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.788 -10.971 4.916 1.00 10.61 C ATOM 66 CZ PHE A 4 6.407 -11.962 4.019 1.00 8.90 C ATOM 0 H PHE A 4 5.318 -6.923 3.599 1.00 4.55 H new ATOM 0 HA PHE A 4 3.016 -8.372 2.508 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.158 -8.015 5.360 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.799 -9.043 4.953 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.401 -10.814 3.001 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.272 -9.044 5.620 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.123 -12.514 2.330 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.691 -11.053 5.503 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.999 -12.864 3.968 1.00 8.90 H new ATOM 76 N VAL A 5 1.249 -6.794 3.079 1.00 4.44 N ATOM 77 CA VAL A 5 0.229 -5.762 3.320 1.00 3.87 C ATOM 78 C VAL A 5 -0.905 -6.303 4.132 1.00 4.93 C ATOM 79 O VAL A 5 -1.455 -7.353 3.692 1.00 6.84 O ATOM 80 CB VAL A 5 -0.230 -5.127 2.037 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.621 -4.412 2.113 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.792 -4.087 1.516 1.00 9.13 C ATOM 0 H VAL A 5 0.947 -7.561 2.478 1.00 4.44 H new ATOM 0 HA VAL A 5 0.688 -4.967 3.908 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.322 -5.975 1.358 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.865 -3.986 1.140 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.387 -5.135 2.395 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.581 -3.617 2.858 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.425 -3.650 0.587 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.923 -3.301 2.260 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.748 -4.577 1.333 1.00 9.13 H new ATOM 92 N LYS A 6 -1.126 -5.835 5.340 1.00 6.04 N ATOM 93 CA LYS A 6 -2.042 -6.409 6.240 1.00 6.12 C ATOM 94 C LYS A 6 -3.310 -5.609 6.042 1.00 6.57 C ATOM 95 O LYS A 6 -3.344 -4.355 6.306 1.00 5.76 O ATOM 96 CB LYS A 6 -1.518 -6.420 7.675 1.00 7.45 C ATOM 97 CG LYS A 6 -2.505 -6.974 8.711 1.00 11.12 C ATOM 98 CD LYS A 6 -1.844 -7.347 10.039 1.00 14.54 C ATOM 99 CE LYS A 6 -1.472 -6.125 10.931 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.897 -6.516 12.234 1.00 20.55 N ATOM 0 H LYS A 6 -0.646 -5.017 5.715 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.219 -7.467 6.048 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.604 -7.013 7.710 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.248 -5.402 7.957 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.281 -6.232 8.896 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.997 -7.855 8.299 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.517 -7.999 10.597 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.941 -7.922 9.834 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.758 -5.497 10.398 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.363 -5.521 11.100 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.669 -5.663 12.783 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.586 -7.092 12.759 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.030 -7.069 12.079 1.00 20.55 H new ATOM 114 N THR A 7 -4.462 -6.209 5.520 1.00 7.41 N ATOM 115 CA THR A 7 -5.741 -5.579 5.260 1.00 7.48 C ATOM 116 C THR A 7 -6.531 -5.231 6.458 1.00 8.75 C ATOM 117 O THR A 7 -6.201 -5.733 7.541 1.00 8.58 O ATOM 118 CB THR A 7 -6.564 -6.443 4.253 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.090 -7.603 4.818 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.647 -6.866 3.103 1.00 9.17 C ATOM 0 H THR A 7 -4.472 -7.199 5.273 1.00 7.41 H new ATOM 0 HA THR A 7 -5.510 -4.611 4.815 1.00 7.48 H new ATOM 0 HB THR A 7 -7.398 -5.825 3.920 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.364 -8.233 5.007 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.210 -7.471 2.392 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.262 -5.979 2.600 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.815 -7.450 3.497 1.00 9.17 H new ATOM 128 N LEU A 8 -7.551 -4.375 6.335 1.00 9.84 N ATOM 129 CA LEU A 8 -8.335 -3.861 7.450 1.00 14.15 C ATOM 130 C LEU A 8 -9.179 -4.951 8.046 1.00 17.37 C ATOM 131 O LEU A 8 -9.454 -4.885 9.248 1.00 17.01 O ATOM 132 CB LEU A 8 -9.195 -2.644 7.021 1.00 16.63 C ATOM 133 CG LEU A 8 -9.818 -1.843 8.193 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.707 -1.224 9.004 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.796 -0.714 7.639 1.00 18.59 C ATOM 0 H LEU A 8 -7.858 -4.015 5.431 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.646 -3.511 8.219 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.576 -1.971 6.428 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.997 -2.995 6.372 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.402 -2.514 8.823 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.133 -0.657 9.832 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.061 -2.010 9.396 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.122 -0.557 8.371 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.225 -0.161 8.475 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.237 -0.030 7.000 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.596 -1.177 7.062 1.00 18.59 H new ATOM 147 N THR A 9 -9.468 -6.066 7.287 1.00 18.33 N ATOM 148 CA THR A 9 -10.176 -7.256 7.736 1.00 19.24 C ATOM 149 C THR A 9 -9.241 -8.332 8.163 1.00 19.48 C ATOM 150 O THR A 9 -9.661 -9.453 8.559 1.00 23.14 O ATOM 151 CB THR A 9 -11.089 -7.749 6.638 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.426 -7.772 5.341 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.298 -6.861 6.491 1.00 19.70 C ATOM 0 H THR A 9 -9.188 -6.131 6.308 1.00 18.33 H new ATOM 0 HA THR A 9 -10.771 -6.986 8.608 1.00 19.24 H new ATOM 0 HB THR A 9 -11.378 -8.758 6.931 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.051 -8.098 4.660 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.935 -7.243 5.693 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.857 -6.849 7.427 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.978 -5.848 6.247 1.00 19.70 H new ATOM 161 N GLY A 10 -7.947 -8.127 8.060 1.00 19.43 N ATOM 162 CA GLY A 10 -6.983 -9.034 8.710 1.00 18.74 C ATOM 163 C GLY A 10 -6.398 -10.151 7.840 1.00 17.62 C ATOM 164 O GLY A 10 -5.694 -10.991 8.339 1.00 19.74 O ATOM 0 H GLY A 10 -7.526 -7.355 7.543 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.158 -8.435 9.095 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.473 -9.492 9.569 1.00 18.74 H new ATOM 168 N LYS A 11 -6.694 -10.144 6.506 1.00 13.56 N ATOM 169 CA LYS A 11 -5.907 -10.881 5.516 1.00 11.91 C ATOM 170 C LYS A 11 -4.535 -10.221 5.357 1.00 10.18 C ATOM 171 O LYS A 11 -4.460 -8.987 5.523 1.00 9.10 O ATOM 172 CB LYS A 11 -6.623 -10.961 4.152 1.00 13.43 C ATOM 173 CG LYS A 11 -6.020 -11.906 3.117 1.00 16.69 C ATOM 174 CD LYS A 11 -6.959 -11.952 1.927 1.00 17.92 C ATOM 175 CE LYS A 11 -6.513 -12.846 0.798 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.412 -12.791 -0.344 1.00 21.93 N ATOM 0 H LYS A 11 -7.479 -9.628 6.108 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.785 -11.902 5.877 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.656 -11.262 4.327 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.651 -9.959 3.723 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.033 -11.558 2.811 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.890 -12.902 3.540 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.939 -12.285 2.269 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.083 -10.940 1.542 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.511 -12.555 0.482 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.448 -13.873 1.156 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.151 -13.530 -1.027 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.389 -12.945 -0.024 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.340 -11.858 -0.798 1.00 21.93 H new ATOM 190 N THR A 12 -3.524 -10.946 4.969 1.00 9.63 N ATOM 191 CA THR A 12 -2.236 -10.345 4.673 1.00 9.85 C ATOM 192 C THR A 12 -1.887 -10.815 3.281 1.00 11.66 C ATOM 193 O THR A 12 -1.757 -12.029 3.041 1.00 12.33 O ATOM 194 CB THR A 12 -1.155 -10.924 5.592 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.480 -10.772 6.952 1.00 10.91 O ATOM 196 CG2 THR A 12 0.144 -10.263 5.302 1.00 9.63 C ATOM 0 H THR A 12 -3.558 -11.958 4.847 1.00 9.63 H new ATOM 0 HA THR A 12 -2.284 -9.262 4.789 1.00 9.85 H new ATOM 0 HB THR A 12 -1.083 -11.994 5.394 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.767 -11.155 7.504 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.915 -10.673 5.955 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.418 -10.439 4.262 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.054 -9.191 5.477 1.00 9.63 H new ATOM 204 N ILE A 13 -1.838 -9.825 2.400 1.00 10.42 N ATOM 205 CA ILE A 13 -1.500 -10.099 0.971 1.00 11.84 C ATOM 206 C ILE A 13 0.024 -9.860 0.750 1.00 10.55 C ATOM 207 O ILE A 13 0.617 -8.964 1.383 1.00 11.92 O ATOM 208 CB ILE A 13 -2.351 -9.335 -0.010 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.300 -7.844 0.284 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.731 -9.946 -0.034 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.986 -6.919 -0.685 1.00 16.46 C ATOM 0 H ILE A 13 -2.019 -8.845 2.620 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.732 -11.145 0.768 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.964 -9.419 -1.025 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.735 -7.681 1.270 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.252 -7.549 0.346 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.358 -9.402 -0.741 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.661 -10.990 -0.340 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.172 -9.888 0.961 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.868 -5.889 -0.350 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.541 -7.032 -1.673 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.047 -7.166 -0.735 1.00 16.46 H new ATOM 223 N THR A 14 0.642 -10.669 -0.077 1.00 9.39 N ATOM 224 CA THR A 14 2.085 -10.594 -0.317 1.00 9.63 C ATOM 225 C THR A 14 2.387 -10.110 -1.662 1.00 11.20 C ATOM 226 O THR A 14 1.924 -10.603 -2.685 1.00 11.63 O ATOM 227 CB THR A 14 2.782 -11.949 -0.307 1.00 10.38 C ATOM 228 OG1 THR A 14 2.562 -12.552 0.941 1.00 16.30 O ATOM 229 CG2 THR A 14 4.336 -11.777 -0.373 1.00 11.66 C ATOM 0 H THR A 14 0.170 -11.401 -0.608 1.00 9.39 H new ATOM 0 HA THR A 14 2.429 -9.942 0.486 1.00 9.63 H new ATOM 0 HB THR A 14 2.401 -12.522 -1.152 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.225 -12.225 1.584 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.811 -12.758 -0.365 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.605 -11.251 -1.289 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.675 -11.202 0.489 1.00 11.66 H new ATOM 237 N LEU A 15 3.264 -9.046 -1.798 1.00 8.29 N ATOM 238 CA LEU A 15 3.484 -8.354 -3.107 1.00 9.03 C ATOM 239 C LEU A 15 4.920 -8.412 -3.543 1.00 8.59 C ATOM 240 O LEU A 15 5.876 -8.417 -2.767 1.00 7.79 O ATOM 241 CB LEU A 15 3.169 -6.783 -2.927 1.00 11.08 C ATOM 242 CG LEU A 15 1.791 -6.506 -2.219 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.637 -5.014 -1.956 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.586 -7.048 -2.974 1.00 15.27 C ATOM 0 H LEU A 15 3.813 -8.665 -1.028 1.00 8.29 H new ATOM 0 HA LEU A 15 2.842 -8.849 -3.835 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.968 -6.323 -2.346 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.170 -6.304 -3.906 1.00 11.08 H new ATOM 0 HG LEU A 15 1.812 -7.052 -1.276 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.681 -4.828 -1.466 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.448 -4.672 -1.312 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.671 -4.472 -2.901 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.324 -6.816 -2.421 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.538 -6.588 -3.961 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.680 -8.129 -3.082 1.00 15.27 H new ATOM 256 N GLU A 16 5.181 -8.548 -4.863 1.00 11.04 N ATOM 257 CA GLU A 16 6.444 -8.287 -5.414 1.00 11.50 C ATOM 258 C GLU A 16 6.352 -6.963 -6.144 1.00 10.13 C ATOM 259 O GLU A 16 5.611 -6.807 -7.121 1.00 9.83 O ATOM 260 CB GLU A 16 6.685 -9.456 -6.481 1.00 17.22 C ATOM 261 CG GLU A 16 7.905 -9.383 -7.436 1.00 23.33 C ATOM 262 CD GLU A 16 9.266 -9.343 -6.779 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.675 -10.394 -6.187 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.896 -8.289 -6.746 1.00 28.90 O ATOM 0 H GLU A 16 4.485 -8.847 -5.546 1.00 11.04 H new ATOM 0 HA GLU A 16 7.241 -8.246 -4.671 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.760 -10.392 -5.928 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.790 -9.522 -7.100 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.871 -10.246 -8.101 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.799 -8.495 -8.059 1.00 23.33 H new ATOM 271 N VAL A 17 7.117 -5.968 -5.617 1.00 8.99 N ATOM 272 CA VAL A 17 7.230 -4.627 -6.084 1.00 8.85 C ATOM 273 C VAL A 17 8.699 -4.386 -6.079 1.00 8.04 C ATOM 274 O VAL A 17 9.415 -5.130 -5.512 1.00 8.99 O ATOM 275 CB VAL A 17 6.673 -3.661 -5.082 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.156 -3.866 -5.056 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.269 -3.805 -3.668 1.00 10.54 C ATOM 0 H VAL A 17 7.699 -6.132 -4.796 1.00 8.99 H new ATOM 0 HA VAL A 17 6.719 -4.498 -7.038 1.00 8.85 H new ATOM 0 HB VAL A 17 6.943 -2.651 -5.390 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.708 -3.180 -4.337 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.746 -3.672 -6.047 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.933 -4.893 -4.766 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.813 -3.070 -3.004 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.071 -4.808 -3.290 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.346 -3.639 -3.708 1.00 10.54 H new ATOM 287 N GLU A 18 9.168 -3.315 -6.740 1.00 7.29 N ATOM 288 CA GLU A 18 10.601 -2.897 -6.686 1.00 7.08 C ATOM 289 C GLU A 18 10.615 -1.704 -5.706 1.00 6.45 C ATOM 290 O GLU A 18 9.598 -1.065 -5.548 1.00 5.28 O ATOM 291 CB GLU A 18 11.173 -2.480 -8.076 1.00 10.28 C ATOM 292 CG GLU A 18 11.255 -3.605 -9.141 1.00 12.65 C ATOM 293 CD GLU A 18 12.313 -4.638 -8.892 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.386 -4.335 -8.314 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.043 -5.858 -9.118 1.00 14.33 O ATOM 0 H GLU A 18 8.584 -2.714 -7.322 1.00 7.29 H new ATOM 0 HA GLU A 18 11.236 -3.724 -6.368 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.556 -1.674 -8.474 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.173 -2.073 -7.928 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.287 -4.104 -9.196 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.435 -3.150 -10.115 1.00 12.65 H new ATOM 302 N PRO A 19 11.757 -1.308 -5.117 1.00 7.24 N ATOM 303 CA PRO A 19 11.773 -0.124 -4.272 1.00 7.07 C ATOM 304 C PRO A 19 11.551 1.226 -5.038 1.00 6.65 C ATOM 305 O PRO A 19 11.216 2.205 -4.339 1.00 6.37 O ATOM 306 CB PRO A 19 13.155 -0.160 -3.643 1.00 7.61 C ATOM 307 CG PRO A 19 13.644 -1.657 -3.775 1.00 8.16 C ATOM 308 CD PRO A 19 12.884 -2.215 -4.995 1.00 7.49 C ATOM 0 HA PRO A 19 10.949 -0.149 -3.559 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.836 0.521 -4.154 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.118 0.150 -2.599 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.723 -1.709 -3.924 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.419 -2.227 -2.874 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.503 -2.213 -5.892 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.560 -3.243 -4.834 1.00 7.49 H new ATOM 316 N SER A 20 11.747 1.249 -6.401 1.00 6.80 N ATOM 317 CA SER A 20 11.466 2.332 -7.314 1.00 6.28 C ATOM 318 C SER A 20 10.005 2.334 -7.844 1.00 8.45 C ATOM 319 O SER A 20 9.650 3.093 -8.740 1.00 7.26 O ATOM 320 CB SER A 20 12.363 2.191 -8.530 1.00 8.57 C ATOM 321 OG SER A 20 12.338 0.926 -9.057 1.00 11.13 O ATOM 0 H SER A 20 12.133 0.440 -6.887 1.00 6.80 H new ATOM 0 HA SER A 20 11.635 3.253 -6.756 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.051 2.905 -9.292 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.386 2.446 -8.254 1.00 8.57 H new ATOM 0 HG SER A 20 12.929 0.885 -9.838 1.00 11.13 H new ATOM 327 N ASP A 21 9.152 1.450 -7.218 1.00 7.50 N ATOM 328 CA ASP A 21 7.705 1.568 -7.427 1.00 7.70 C ATOM 329 C ASP A 21 7.159 2.638 -6.541 1.00 7.08 C ATOM 330 O ASP A 21 7.720 2.801 -5.441 1.00 8.11 O ATOM 331 CB ASP A 21 6.989 0.186 -7.335 1.00 11.00 C ATOM 332 CG ASP A 21 7.261 -0.680 -8.492 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.503 -0.249 -9.640 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.307 -1.958 -8.279 1.00 18.03 O ATOM 0 H ASP A 21 9.444 0.693 -6.600 1.00 7.50 H new ATOM 0 HA ASP A 21 7.498 1.889 -8.448 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.308 -0.322 -6.425 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.914 0.345 -7.252 1.00 11.00 H new ATOM 339 N THR A 22 6.039 3.331 -6.991 1.00 5.37 N ATOM 340 CA THR A 22 5.285 4.321 -6.236 1.00 6.01 C ATOM 341 C THR A 22 4.093 3.644 -5.600 1.00 8.01 C ATOM 342 O THR A 22 3.599 2.522 -5.883 1.00 8.11 O ATOM 343 CB THR A 22 4.850 5.570 -6.997 1.00 8.92 C ATOM 344 OG1 THR A 22 3.914 5.336 -8.012 1.00 10.22 O ATOM 345 CG2 THR A 22 6.072 6.242 -7.706 1.00 9.65 C ATOM 0 H THR A 22 5.656 3.182 -7.925 1.00 5.37 H new ATOM 0 HA THR A 22 5.980 4.708 -5.490 1.00 6.01 H new ATOM 0 HB THR A 22 4.400 6.199 -6.229 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.181 4.547 -8.528 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.738 7.130 -8.242 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.814 6.526 -6.960 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.516 5.539 -8.410 1.00 9.65 H new ATOM 353 N ILE A 23 3.514 4.409 -4.710 1.00 8.32 N ATOM 354 CA ILE A 23 2.273 4.092 -3.971 1.00 9.92 C ATOM 355 C ILE A 23 1.103 4.008 -4.898 1.00 10.01 C ATOM 356 O ILE A 23 0.282 3.123 -4.821 1.00 8.71 O ATOM 357 CB ILE A 23 2.126 5.183 -2.931 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.361 5.152 -1.920 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.794 5.136 -2.154 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.646 3.871 -1.076 1.00 12.30 C ATOM 0 H ILE A 23 3.897 5.319 -4.453 1.00 8.32 H new ATOM 0 HA ILE A 23 2.318 3.115 -3.490 1.00 9.92 H new ATOM 0 HB ILE A 23 2.117 6.124 -3.481 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.259 5.365 -2.499 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.229 5.978 -1.221 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.767 5.950 -1.429 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.038 5.243 -2.851 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.710 4.182 -1.633 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.522 4.036 -0.449 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.784 3.651 -0.446 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.831 3.029 -1.743 1.00 12.30 H new ATOM 372 N GLU A 24 0.962 4.831 -5.925 1.00 9.54 N ATOM 373 CA GLU A 24 -0.069 4.673 -7.007 1.00 11.81 C ATOM 374 C GLU A 24 0.100 3.436 -7.844 1.00 11.14 C ATOM 375 O GLU A 24 -0.900 2.735 -8.101 1.00 10.62 O ATOM 376 CB GLU A 24 0.068 5.887 -7.925 1.00 19.24 C ATOM 377 CG GLU A 24 -0.903 5.937 -9.125 1.00 27.76 C ATOM 378 CD GLU A 24 -0.898 7.287 -9.787 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.258 8.329 -9.155 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.495 7.332 -11.003 1.00 36.51 O ATOM 0 H GLU A 24 1.557 5.649 -6.057 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.044 4.589 -6.527 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.076 6.788 -7.328 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.089 5.917 -8.307 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.623 5.174 -9.852 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.912 5.701 -8.787 1.00 27.76 H new ATOM 387 N ASN A 25 1.407 3.010 -8.110 1.00 9.43 N ATOM 388 CA ASN A 25 1.570 1.662 -8.652 1.00 10.96 C ATOM 389 C ASN A 25 1.081 0.570 -7.757 1.00 9.68 C ATOM 390 O ASN A 25 0.457 -0.396 -8.224 1.00 9.33 O ATOM 391 CB ASN A 25 3.086 1.330 -8.921 1.00 16.78 C ATOM 392 CG ASN A 25 3.708 2.263 -9.881 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.838 2.764 -9.558 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.177 2.492 -11.135 1.00 24.70 N ATOM 0 H ASN A 25 2.260 3.549 -7.962 1.00 9.43 H new ATOM 0 HA ASN A 25 0.973 1.684 -9.563 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.634 1.364 -7.980 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.169 0.312 -9.302 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.687 3.063 -11.808 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.274 2.090 -11.388 1.00 24.70 H new ATOM 401 N VAL A 26 1.318 0.628 -6.408 1.00 6.52 N ATOM 402 CA VAL A 26 1.046 -0.387 -5.445 1.00 5.53 C ATOM 403 C VAL A 26 -0.478 -0.505 -5.354 1.00 4.42 C ATOM 404 O VAL A 26 -1.011 -1.558 -5.314 1.00 3.40 O ATOM 405 CB VAL A 26 1.615 -0.023 -4.065 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.033 -0.975 -2.954 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.106 -0.221 -4.062 1.00 8.12 C ATOM 0 H VAL A 26 1.731 1.456 -5.980 1.00 6.52 H new ATOM 0 HA VAL A 26 1.513 -1.324 -5.748 1.00 5.53 H new ATOM 0 HB VAL A 26 1.347 1.014 -3.862 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.449 -0.700 -1.985 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.052 -0.878 -2.924 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.299 -2.007 -3.183 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.505 0.038 -3.082 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.335 -1.263 -4.283 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.559 0.419 -4.819 1.00 8.12 H new ATOM 417 N LYS A 27 -1.218 0.565 -5.383 1.00 2.64 N ATOM 418 CA LYS A 27 -2.680 0.502 -5.432 1.00 4.14 C ATOM 419 C LYS A 27 -3.344 -0.290 -6.624 1.00 5.58 C ATOM 420 O LYS A 27 -4.270 -1.048 -6.390 1.00 4.11 O ATOM 421 CB LYS A 27 -3.289 1.890 -5.227 1.00 3.97 C ATOM 422 CG LYS A 27 -2.921 2.485 -3.803 1.00 7.45 C ATOM 423 CD LYS A 27 -3.616 3.759 -3.402 1.00 9.02 C ATOM 424 CE LYS A 27 -3.430 4.867 -4.403 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.997 6.047 -3.926 1.00 15.47 N ATOM 0 H LYS A 27 -0.842 1.513 -5.374 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.937 -0.140 -4.590 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.932 2.563 -6.006 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.373 1.831 -5.328 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.139 1.727 -3.051 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.846 2.661 -3.775 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.681 3.563 -3.278 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.237 4.084 -2.433 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.368 5.018 -4.596 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.891 4.591 -5.352 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.651 6.850 -4.488 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.033 5.991 -4.003 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.731 6.182 -2.930 1.00 15.47 H new ATOM 439 N ALA A 28 -2.904 -0.206 -7.910 1.00 6.61 N ATOM 440 CA ALA A 28 -3.249 -1.210 -8.894 1.00 7.74 C ATOM 441 C ALA A 28 -2.843 -2.697 -8.548 1.00 9.17 C ATOM 442 O ALA A 28 -3.552 -3.672 -8.783 1.00 11.45 O ATOM 443 CB ALA A 28 -2.530 -0.783 -10.263 1.00 7.68 C ATOM 0 H ALA A 28 -2.316 0.549 -8.264 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.338 -1.231 -8.946 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.762 -1.513 -11.039 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.888 0.199 -10.571 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.451 -0.745 -10.111 1.00 7.68 H new ATOM 449 N LYS A 29 -1.725 -2.877 -7.863 1.00 8.96 N ATOM 450 CA LYS A 29 -1.298 -4.210 -7.401 1.00 7.90 C ATOM 451 C LYS A 29 -2.257 -4.829 -6.379 1.00 6.92 C ATOM 452 O LYS A 29 -2.688 -5.985 -6.450 1.00 6.87 O ATOM 453 CB LYS A 29 0.143 -4.175 -6.949 1.00 10.28 C ATOM 454 CG LYS A 29 0.840 -5.545 -6.944 1.00 14.94 C ATOM 455 CD LYS A 29 2.334 -5.425 -7.180 1.00 19.69 C ATOM 456 CE LYS A 29 2.591 -5.414 -8.730 1.00 22.63 C ATOM 457 NZ LYS A 29 4.016 -5.392 -8.986 1.00 24.98 N ATOM 0 H LYS A 29 -1.088 -2.122 -7.609 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.348 -4.891 -8.250 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.699 -3.500 -7.600 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.186 -3.755 -5.944 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.663 -6.038 -5.988 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.401 -6.178 -7.715 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.718 -4.512 -6.725 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.860 -6.258 -6.714 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.142 -6.295 -9.189 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.117 -4.542 -9.181 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.208 -5.815 -9.917 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.355 -4.409 -8.975 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.509 -5.937 -8.250 1.00 24.98 H new ATOM 471 N ILE A 30 -2.686 -3.982 -5.390 1.00 4.57 N ATOM 472 CA ILE A 30 -3.701 -4.263 -4.491 1.00 5.58 C ATOM 473 C ILE A 30 -5.145 -4.450 -5.111 1.00 7.26 C ATOM 474 O ILE A 30 -5.934 -5.309 -4.645 1.00 9.46 O ATOM 475 CB ILE A 30 -3.678 -3.299 -3.347 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.377 -3.475 -2.629 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.866 -3.443 -2.388 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.220 -2.738 -1.276 1.00 2.00 C ATOM 0 H ILE A 30 -2.274 -3.060 -5.246 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.477 -5.260 -4.113 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.772 -2.290 -3.749 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.227 -4.540 -2.455 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.576 -3.144 -3.291 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.777 -2.710 -1.586 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.795 -3.275 -2.932 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.871 -4.447 -1.963 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.235 -2.948 -0.860 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.327 -1.665 -1.432 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.987 -3.082 -0.583 1.00 2.00 H new ATOM 490 N GLN A 31 -5.600 -3.742 -6.127 1.00 7.06 N ATOM 491 CA GLN A 31 -6.796 -4.015 -6.936 1.00 8.67 C ATOM 492 C GLN A 31 -6.641 -5.374 -7.680 1.00 10.90 C ATOM 493 O GLN A 31 -7.611 -6.096 -7.734 1.00 9.63 O ATOM 494 CB GLN A 31 -6.931 -2.816 -7.852 1.00 9.12 C ATOM 495 CG GLN A 31 -8.227 -3.069 -8.715 1.00 10.76 C ATOM 496 CD GLN A 31 -8.658 -1.803 -9.478 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.790 -1.198 -10.158 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.993 -1.417 -9.449 1.00 14.76 N ATOM 0 H GLN A 31 -5.117 -2.900 -6.439 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.707 -4.130 -6.348 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.019 -1.894 -7.277 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.053 -2.711 -8.489 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.041 -3.876 -9.424 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.039 -3.397 -8.066 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.662 -1.938 -8.883 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.303 -0.613 -9.994 1.00 14.76 H new ATOM 507 N ASP A 32 -5.417 -5.673 -8.252 1.00 10.93 N ATOM 508 CA ASP A 32 -5.066 -6.991 -8.788 1.00 14.01 C ATOM 509 C ASP A 32 -5.239 -8.099 -7.734 1.00 14.04 C ATOM 510 O ASP A 32 -5.931 -9.108 -7.951 1.00 13.39 O ATOM 511 CB ASP A 32 -3.671 -6.949 -9.403 1.00 18.01 C ATOM 512 CG ASP A 32 -3.493 -8.237 -10.270 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.368 -8.559 -11.089 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.367 -8.756 -10.167 1.00 26.29 O ATOM 0 H ASP A 32 -4.667 -4.988 -8.341 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.761 -7.247 -9.588 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.550 -6.056 -10.016 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.911 -6.905 -8.623 1.00 18.01 H new ATOM 519 N LYS A 33 -4.776 -7.880 -6.526 1.00 14.22 N ATOM 520 CA LYS A 33 -4.948 -8.919 -5.495 1.00 14.00 C ATOM 521 C LYS A 33 -6.382 -9.001 -4.903 1.00 12.37 C ATOM 522 O LYS A 33 -6.970 -10.081 -4.819 1.00 12.17 O ATOM 523 CB LYS A 33 -3.912 -8.517 -4.390 1.00 18.62 C ATOM 524 CG LYS A 33 -2.450 -8.858 -4.745 1.00 24.00 C ATOM 525 CD LYS A 33 -2.123 -10.344 -4.450 1.00 27.61 C ATOM 526 CE LYS A 33 -0.635 -10.694 -4.517 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.334 -12.133 -4.183 1.00 30.06 N ATOM 0 H LYS A 33 -4.294 -7.033 -6.224 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.789 -9.911 -5.917 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.990 -7.445 -4.206 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.176 -9.020 -3.459 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.273 -8.648 -5.800 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.778 -8.217 -4.175 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.497 -10.595 -3.458 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.662 -10.969 -5.162 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.265 -10.478 -5.519 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.088 -10.049 -3.830 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.502 -12.179 -3.566 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.150 -12.554 -3.694 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.146 -12.661 -5.059 1.00 30.06 H new ATOM 541 N GLU A 34 -6.944 -7.857 -4.383 1.00 10.11 N ATOM 542 CA GLU A 34 -8.114 -7.766 -3.561 1.00 10.07 C ATOM 543 C GLU A 34 -9.327 -7.079 -4.153 1.00 9.32 C ATOM 544 O GLU A 34 -10.364 -7.045 -3.439 1.00 11.61 O ATOM 545 CB GLU A 34 -7.783 -7.075 -2.231 1.00 14.77 C ATOM 546 CG GLU A 34 -6.689 -7.788 -1.394 1.00 18.75 C ATOM 547 CD GLU A 34 -7.253 -9.056 -0.823 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.238 -8.864 -0.015 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.789 -10.157 -1.034 1.00 21.95 O ATOM 0 H GLU A 34 -6.535 -6.940 -4.563 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.402 -8.810 -3.439 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.459 -6.055 -2.436 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.693 -7.007 -1.635 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.823 -8.010 -2.018 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.345 -7.135 -0.592 1.00 18.75 H new ATOM 556 N GLY A 35 -9.324 -6.574 -5.388 1.00 7.22 N ATOM 557 CA GLY A 35 -10.529 -6.143 -6.030 1.00 6.29 C ATOM 558 C GLY A 35 -10.934 -4.813 -5.591 1.00 6.93 C ATOM 559 O GLY A 35 -12.037 -4.394 -5.963 1.00 7.41 O ATOM 0 H GLY A 35 -8.483 -6.460 -5.953 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.384 -6.140 -7.110 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.328 -6.854 -5.818 1.00 6.29 H new ATOM 563 N ILE A 36 -10.130 -4.119 -4.745 1.00 5.86 N ATOM 564 CA ILE A 36 -10.495 -2.800 -4.210 1.00 6.07 C ATOM 565 C ILE A 36 -10.049 -1.692 -5.103 1.00 6.36 C ATOM 566 O ILE A 36 -8.837 -1.653 -5.326 1.00 6.18 O ATOM 567 CB ILE A 36 -9.856 -2.512 -2.835 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.522 -3.352 -1.700 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.205 -1.118 -2.296 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.557 -3.565 -0.482 1.00 9.49 C ATOM 0 H ILE A 36 -9.224 -4.460 -4.423 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.581 -2.836 -4.129 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.797 -2.694 -3.021 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.428 -2.849 -1.361 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.825 -4.321 -2.096 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.728 -0.973 -1.327 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.850 -0.359 -2.993 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.286 -1.031 -2.185 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.062 -4.154 0.283 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.662 -4.092 -0.814 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.275 -2.597 -0.068 1.00 9.49 H new ATOM 582 N PRO A 37 -10.853 -0.775 -5.583 1.00 8.65 N ATOM 583 CA PRO A 37 -10.481 0.472 -6.266 1.00 9.18 C ATOM 584 C PRO A 37 -9.378 1.268 -5.691 1.00 9.85 C ATOM 585 O PRO A 37 -9.535 1.562 -4.499 1.00 8.51 O ATOM 586 CB PRO A 37 -11.772 1.316 -6.303 1.00 11.42 C ATOM 587 CG PRO A 37 -12.793 0.233 -6.380 1.00 9.27 C ATOM 588 CD PRO A 37 -12.280 -0.804 -5.436 1.00 8.33 C ATOM 0 HA PRO A 37 -10.079 0.193 -7.240 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.889 1.936 -5.414 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.808 1.984 -7.164 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.779 0.591 -6.085 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.886 -0.158 -7.393 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.575 -0.583 -4.410 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.681 -1.789 -5.677 1.00 8.33 H new ATOM 596 N PRO A 38 -8.286 1.701 -6.289 1.00 8.71 N ATOM 597 CA PRO A 38 -7.305 2.645 -5.765 1.00 9.08 C ATOM 598 C PRO A 38 -7.779 3.914 -4.984 1.00 9.28 C ATOM 599 O PRO A 38 -7.123 4.384 -4.083 1.00 6.50 O ATOM 600 CB PRO A 38 -6.451 3.031 -7.006 1.00 10.31 C ATOM 601 CG PRO A 38 -6.473 1.758 -7.834 1.00 10.81 C ATOM 602 CD PRO A 38 -7.854 1.124 -7.582 1.00 12.00 C ATOM 0 HA PRO A 38 -6.780 2.137 -4.956 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.881 3.874 -7.547 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.436 3.315 -6.727 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.329 1.976 -8.892 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.671 1.082 -7.536 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.555 1.366 -8.381 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.790 0.037 -7.532 1.00 12.00 H new ATOM 610 N ASP A 39 -8.964 4.452 -5.258 1.00 11.20 N ATOM 611 CA ASP A 39 -9.440 5.634 -4.508 1.00 14.96 C ATOM 612 C ASP A 39 -10.251 5.174 -3.304 1.00 13.99 C ATOM 613 O ASP A 39 -10.683 6.026 -2.550 1.00 13.75 O ATOM 614 CB ASP A 39 -10.240 6.534 -5.420 1.00 24.16 C ATOM 615 CG ASP A 39 -9.496 7.076 -6.619 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.468 7.801 -6.465 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.043 6.876 -7.772 1.00 35.55 O ATOM 0 H ASP A 39 -9.605 4.107 -5.972 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.592 6.213 -4.141 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.110 5.981 -5.774 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.613 7.375 -4.835 1.00 24.16 H new ATOM 622 N GLN A 40 -10.391 3.828 -3.104 1.00 11.60 N ATOM 623 CA GLN A 40 -11.073 3.226 -1.914 1.00 10.76 C ATOM 624 C GLN A 40 -10.142 2.455 -1.004 1.00 8.01 C ATOM 625 O GLN A 40 -10.519 1.747 -0.048 1.00 8.96 O ATOM 626 CB GLN A 40 -12.283 2.356 -2.344 1.00 11.14 C ATOM 627 CG GLN A 40 -13.250 3.247 -3.227 1.00 14.85 C ATOM 628 CD GLN A 40 -14.423 2.400 -3.782 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.736 1.295 -3.329 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.096 2.954 -4.790 1.00 18.16 N ATOM 0 H GLN A 40 -10.036 3.133 -3.760 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.438 4.066 -1.323 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.944 1.488 -2.910 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.810 1.979 -1.467 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.641 4.070 -2.629 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.692 3.689 -4.052 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.818 3.868 -5.147 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.889 2.464 -5.204 1.00 18.16 H new ATOM 639 N GLN A 41 -8.849 2.783 -1.292 1.00 6.52 N ATOM 640 CA GLN A 41 -7.750 2.275 -0.533 1.00 3.87 C ATOM 641 C GLN A 41 -7.039 3.463 0.092 1.00 4.79 C ATOM 642 O GLN A 41 -6.769 4.470 -0.523 1.00 6.34 O ATOM 643 CB GLN A 41 -6.655 1.677 -1.436 1.00 4.20 C ATOM 644 CG GLN A 41 -7.030 0.347 -2.273 1.00 3.20 C ATOM 645 CD GLN A 41 -6.001 -0.137 -3.330 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.797 -0.062 -3.049 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.491 -0.553 -4.502 1.00 7.13 N ATOM 0 H GLN A 41 -8.579 3.403 -2.056 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.153 1.538 0.161 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.345 2.445 -2.144 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.790 1.451 -0.813 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.193 -0.464 -1.564 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.979 0.523 -2.780 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.500 -0.584 -4.651 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.856 -0.839 -5.247 1.00 7.13 H new ATOM 656 N ARG A 42 -6.613 3.300 1.306 1.00 5.73 N ATOM 657 CA ARG A 42 -5.637 4.152 1.896 1.00 6.97 C ATOM 658 C ARG A 42 -4.538 3.336 2.512 1.00 7.15 C ATOM 659 O ARG A 42 -4.757 2.358 3.190 1.00 7.33 O ATOM 660 CB ARG A 42 -6.341 5.051 2.922 1.00 13.23 C ATOM 661 CG ARG A 42 -5.372 6.092 3.564 1.00 21.27 C ATOM 662 CD ARG A 42 -6.010 7.048 4.521 1.00 26.14 C ATOM 663 NE ARG A 42 -6.576 8.237 3.816 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.863 8.615 3.747 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.825 7.845 4.229 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.228 9.789 3.167 1.00 36.39 N ATOM 0 H ARG A 42 -6.942 2.557 1.923 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.169 4.784 1.141 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.164 5.576 2.437 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.776 4.431 3.706 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.580 5.554 4.086 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.897 6.663 2.766 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.802 6.539 5.071 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.273 7.376 5.254 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.906 8.832 3.329 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.594 6.950 4.661 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.798 8.146 4.169 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.518 10.405 2.772 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.212 10.054 3.127 1.00 36.39 H new ATOM 680 N LEU A 43 -3.262 3.729 2.338 1.00 4.65 N ATOM 681 CA LEU A 43 -2.154 2.906 2.719 1.00 3.51 C ATOM 682 C LEU A 43 -1.286 3.507 3.773 1.00 5.56 C ATOM 683 O LEU A 43 -1.089 4.715 3.829 1.00 4.19 O ATOM 684 CB LEU A 43 -1.346 2.536 1.382 1.00 3.74 C ATOM 685 CG LEU A 43 -2.088 1.858 0.167 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.113 1.678 -0.997 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.881 0.542 0.523 1.00 6.41 C ATOM 0 H LEU A 43 -2.996 4.625 1.930 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.531 2.001 3.194 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.895 3.457 1.012 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.529 1.875 1.671 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.880 2.541 -0.140 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.629 1.209 -1.835 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.731 2.651 -1.305 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.283 1.045 -0.682 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.357 0.150 -0.376 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.191 -0.202 0.922 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.644 0.767 1.269 1.00 6.41 H new ATOM 699 N ILE A 44 -0.852 2.635 4.721 1.00 4.58 N ATOM 700 CA ILE A 44 -0.302 2.950 6.004 1.00 5.55 C ATOM 701 C ILE A 44 0.980 2.129 6.192 1.00 5.46 C ATOM 702 O ILE A 44 1.062 0.970 5.824 1.00 6.04 O ATOM 703 CB ILE A 44 -1.244 2.811 7.269 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.185 4.073 7.449 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.506 2.549 8.621 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.232 4.369 6.408 1.00 13.90 C ATOM 0 H ILE A 44 -0.894 1.628 4.566 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.119 4.024 5.972 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.832 1.921 7.045 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.696 3.966 8.406 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.544 4.951 7.527 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.237 2.469 9.425 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.060 1.620 8.552 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.174 3.374 8.830 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.783 5.266 6.691 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.751 4.528 5.443 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.921 3.528 6.336 1.00 13.90 H new ATOM 718 N PHE A 45 1.987 2.767 6.790 1.00 6.75 N ATOM 719 CA PHE A 45 3.218 2.111 7.246 1.00 4.70 C ATOM 720 C PHE A 45 3.799 2.714 8.557 1.00 6.34 C ATOM 721 O PHE A 45 4.185 3.875 8.577 1.00 5.45 O ATOM 722 CB PHE A 45 4.306 2.122 6.084 1.00 5.51 C ATOM 723 CG PHE A 45 5.625 1.388 6.505 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.752 0.069 6.941 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.796 2.219 6.567 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.977 -0.567 7.231 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.060 1.647 6.819 1.00 6.64 C ATOM 728 CZ PHE A 45 8.131 0.290 7.239 1.00 6.84 C ATOM 0 H PHE A 45 1.972 3.770 6.975 1.00 6.75 H new ATOM 0 HA PHE A 45 2.951 1.082 7.488 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.893 1.643 5.196 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.536 3.152 5.813 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.847 -0.507 7.065 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.708 3.285 6.420 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.043 -1.626 7.433 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.960 2.230 6.695 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.078 -0.107 7.573 1.00 6.84 H new ATOM 738 N ALA A 46 3.853 1.931 9.671 1.00 6.53 N ATOM 739 CA ALA A 46 4.491 2.407 10.895 1.00 7.15 C ATOM 740 C ALA A 46 3.820 3.630 11.511 1.00 9.00 C ATOM 741 O ALA A 46 4.442 4.612 11.910 1.00 11.15 O ATOM 742 CB ALA A 46 6.030 2.532 10.779 1.00 8.99 C ATOM 0 H ALA A 46 3.466 0.989 9.730 1.00 6.53 H new ATOM 0 HA ALA A 46 4.324 1.612 11.622 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.438 2.891 11.724 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.458 1.557 10.546 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.279 3.237 9.986 1.00 8.99 H new ATOM 748 N GLY A 47 2.456 3.619 11.595 1.00 9.35 N ATOM 749 CA GLY A 47 1.743 4.737 12.210 1.00 11.68 C ATOM 750 C GLY A 47 1.431 5.865 11.317 1.00 11.14 C ATOM 751 O GLY A 47 0.814 6.888 11.719 1.00 13.93 O ATOM 0 H GLY A 47 1.861 2.865 11.251 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.810 4.362 12.630 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.340 5.111 13.042 1.00 11.68 H new ATOM 755 N LYS A 48 1.937 5.815 9.991 1.00 10.47 N ATOM 756 CA LYS A 48 1.805 6.986 9.171 1.00 8.82 C ATOM 757 C LYS A 48 1.291 6.605 7.848 1.00 7.68 C ATOM 758 O LYS A 48 1.335 5.453 7.464 1.00 6.47 O ATOM 759 CB LYS A 48 3.101 7.852 9.068 1.00 9.74 C ATOM 760 CG LYS A 48 4.255 7.209 8.284 1.00 14.14 C ATOM 761 CD LYS A 48 5.419 8.245 8.269 1.00 16.32 C ATOM 762 CE LYS A 48 6.543 7.883 7.380 1.00 20.04 C ATOM 763 NZ LYS A 48 7.365 9.097 7.206 1.00 23.92 N ATOM 0 H LYS A 48 2.394 5.013 9.557 1.00 10.47 H new ATOM 0 HA LYS A 48 1.087 7.639 9.667 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.848 8.802 8.597 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.449 8.078 10.076 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.571 6.278 8.755 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.943 6.963 7.269 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.024 9.213 7.961 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.798 8.364 9.284 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.134 7.076 7.814 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.174 7.526 6.418 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.171 8.884 6.584 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.787 9.849 6.779 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.717 9.414 8.132 1.00 23.92 H new ATOM 777 N GLN A 49 0.711 7.574 7.109 1.00 8.89 N ATOM 778 CA GLN A 49 0.100 7.288 5.838 1.00 7.18 C ATOM 779 C GLN A 49 0.974 7.544 4.633 1.00 8.23 C ATOM 780 O GLN A 49 1.976 8.224 4.748 1.00 9.70 O ATOM 781 CB GLN A 49 -1.164 8.141 5.635 1.00 11.67 C ATOM 782 CG GLN A 49 -2.081 8.254 6.915 1.00 15.82 C ATOM 783 CD GLN A 49 -3.341 9.107 6.792 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.821 9.377 5.666 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.920 9.461 7.968 1.00 20.67 N ATOM 0 H GLN A 49 0.664 8.554 7.389 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.110 6.220 5.892 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.867 9.143 5.325 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.749 7.716 4.819 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.381 7.247 7.207 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.478 8.656 7.729 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.476 9.209 8.851 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.799 9.978 7.968 1.00 20.67 H new ATOM 794 N LEU A 50 0.732 6.879 3.523 1.00 6.51 N ATOM 795 CA LEU A 50 1.617 6.883 2.407 1.00 7.41 C ATOM 796 C LEU A 50 0.942 7.667 1.231 1.00 8.27 C ATOM 797 O LEU A 50 -0.316 7.849 1.226 1.00 8.34 O ATOM 798 CB LEU A 50 1.721 5.414 1.995 1.00 7.13 C ATOM 799 CG LEU A 50 2.519 4.507 3.072 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.471 3.099 2.509 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.981 4.943 3.287 1.00 9.11 C ATOM 0 H LEU A 50 -0.105 6.314 3.381 1.00 6.51 H new ATOM 0 HA LEU A 50 2.581 7.336 2.639 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.718 5.009 1.860 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.224 5.348 1.030 1.00 7.13 H new ATOM 0 HG LEU A 50 2.055 4.600 4.054 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.992 2.420 3.183 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.433 2.783 2.407 1.00 8.14 H new ATOM 0 HD13 LEU A 50 2.953 3.081 1.532 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.451 4.289 4.022 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.523 4.877 2.343 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.005 5.971 3.648 1.00 9.11 H new ATOM 813 N GLU A 51 1.750 8.189 0.308 1.00 9.43 N ATOM 814 CA GLU A 51 1.292 9.173 -0.644 1.00 11.90 C ATOM 815 C GLU A 51 1.659 8.960 -2.096 1.00 11.49 C ATOM 816 O GLU A 51 2.799 8.584 -2.438 1.00 9.88 O ATOM 817 CB GLU A 51 1.832 10.554 -0.222 1.00 16.56 C ATOM 818 CG GLU A 51 1.248 11.742 -0.985 1.00 26.06 C ATOM 819 CD GLU A 51 1.737 13.068 -0.481 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.967 13.340 -0.474 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.881 13.871 0.008 1.00 33.44 O ATOM 0 H GLU A 51 2.733 7.936 0.208 1.00 9.43 H new ATOM 0 HA GLU A 51 0.206 9.085 -0.612 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.636 10.694 0.841 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.915 10.557 -0.350 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.501 11.647 -2.041 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.161 11.712 -0.913 1.00 26.06 H new ATOM 828 N ASP A 52 0.649 8.992 -2.991 1.00 12.71 N ATOM 829 CA ASP A 52 0.710 8.421 -4.357 1.00 16.56 C ATOM 830 C ASP A 52 1.950 8.433 -5.174 1.00 15.83 C ATOM 831 O ASP A 52 2.516 7.352 -5.535 1.00 17.21 O ATOM 832 CB ASP A 52 -0.432 9.038 -5.265 1.00 21.05 C ATOM 833 CG ASP A 52 -1.788 8.767 -4.723 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.207 9.573 -3.840 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.419 7.810 -5.256 1.00 25.82 O ATOM 0 H ASP A 52 -0.251 9.424 -2.782 1.00 12.71 H new ATOM 0 HA ASP A 52 0.612 7.370 -4.086 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.285 10.115 -5.349 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.356 8.626 -6.271 1.00 21.05 H new ATOM 840 N GLY A 53 2.506 9.621 -5.410 1.00 15.00 N ATOM 841 CA GLY A 53 3.659 9.940 -6.239 1.00 11.77 C ATOM 842 C GLY A 53 4.962 9.524 -5.690 1.00 11.10 C ATOM 843 O GLY A 53 5.951 9.535 -6.405 1.00 11.25 O ATOM 0 H GLY A 53 2.120 10.463 -4.982 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.527 9.470 -7.213 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.680 11.017 -6.405 1.00 11.77 H new ATOM 847 N ARG A 54 5.024 9.121 -4.419 1.00 8.53 N ATOM 848 CA ARG A 54 6.280 8.721 -3.794 1.00 9.05 C ATOM 849 C ARG A 54 6.639 7.348 -4.043 1.00 8.96 C ATOM 850 O ARG A 54 5.775 6.455 -4.011 1.00 11.60 O ATOM 851 CB ARG A 54 6.289 9.052 -2.275 1.00 7.97 C ATOM 852 CG ARG A 54 5.887 10.539 -1.988 1.00 9.62 C ATOM 853 CD ARG A 54 6.443 10.986 -0.628 1.00 12.20 C ATOM 854 NE ARG A 54 5.581 12.020 0.008 1.00 18.23 N ATOM 855 CZ ARG A 54 5.637 12.360 1.268 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.593 11.972 2.088 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.577 13.054 1.777 1.00 23.38 N ATOM 0 H ARG A 54 4.213 9.064 -3.803 1.00 8.53 H new ATOM 0 HA ARG A 54 7.056 9.317 -4.275 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.600 8.385 -1.756 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.283 8.862 -1.870 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.271 11.186 -2.777 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.802 10.638 -1.996 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.524 10.123 0.033 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.450 11.382 -0.759 1.00 12.20 H new ATOM 0 HE ARG A 54 4.899 12.496 -0.582 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.345 11.372 1.748 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.581 12.272 3.063 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.785 13.286 1.178 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.578 13.340 2.756 1.00 23.38 H new ATOM 871 N THR A 55 7.895 7.045 -4.265 1.00 9.05 N ATOM 872 CA THR A 55 8.427 5.693 -4.296 1.00 9.03 C ATOM 873 C THR A 55 8.529 5.128 -2.913 1.00 8.15 C ATOM 874 O THR A 55 8.627 5.897 -1.945 1.00 5.91 O ATOM 875 CB THR A 55 9.738 5.516 -5.026 1.00 11.15 C ATOM 876 OG1 THR A 55 10.787 6.324 -4.562 1.00 11.95 O ATOM 877 CG2 THR A 55 9.520 5.826 -6.518 1.00 11.71 C ATOM 0 H THR A 55 8.606 7.756 -4.436 1.00 9.05 H new ATOM 0 HA THR A 55 7.699 5.136 -4.886 1.00 9.03 H new ATOM 0 HB THR A 55 10.040 4.484 -4.847 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.628 5.822 -4.599 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.460 5.702 -7.056 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.775 5.143 -6.926 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.171 6.853 -6.629 1.00 11.71 H new ATOM 885 N LEU A 56 8.513 3.820 -2.784 1.00 6.91 N ATOM 886 CA LEU A 56 8.740 3.058 -1.574 1.00 8.29 C ATOM 887 C LEU A 56 10.113 3.369 -0.995 1.00 8.05 C ATOM 888 O LEU A 56 10.311 3.562 0.213 1.00 10.17 O ATOM 889 CB LEU A 56 8.632 1.527 -1.722 1.00 6.60 C ATOM 890 CG LEU A 56 7.255 1.109 -2.285 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.410 -0.383 -2.671 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.070 1.347 -1.312 1.00 8.64 C ATOM 0 H LEU A 56 8.327 3.214 -3.583 1.00 6.91 H new ATOM 0 HA LEU A 56 7.932 3.372 -0.914 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.421 1.168 -2.383 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.789 1.055 -0.752 1.00 6.60 H new ATOM 0 HG LEU A 56 6.993 1.731 -3.141 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.470 -0.753 -3.080 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.196 -0.486 -3.419 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.673 -0.962 -1.786 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.141 1.027 -1.785 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.229 0.774 -0.398 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.007 2.408 -1.068 1.00 8.64 H new ATOM 904 N SER A 57 11.156 3.453 -1.896 1.00 8.92 N ATOM 905 CA SER A 57 12.522 3.895 -1.612 1.00 9.00 C ATOM 906 C SER A 57 12.618 5.165 -0.824 1.00 9.44 C ATOM 907 O SER A 57 13.492 5.260 0.087 1.00 10.91 O ATOM 908 CB SER A 57 13.434 3.971 -2.857 1.00 10.32 C ATOM 909 OG SER A 57 12.877 4.885 -3.823 1.00 13.59 O ATOM 0 H SER A 57 11.033 3.197 -2.876 1.00 8.92 H new ATOM 0 HA SER A 57 12.897 3.094 -0.975 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.432 4.300 -2.567 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.541 2.981 -3.301 1.00 10.32 H new ATOM 0 HG SER A 57 13.462 4.928 -4.608 1.00 13.59 H new ATOM 915 N ASP A 58 11.671 6.127 -1.062 1.00 9.11 N ATOM 916 CA ASP A 58 11.672 7.454 -0.404 1.00 7.91 C ATOM 917 C ASP A 58 11.062 7.385 0.982 1.00 9.12 C ATOM 918 O ASP A 58 11.133 8.419 1.705 1.00 8.61 O ATOM 919 CB ASP A 58 10.839 8.456 -1.305 1.00 8.41 C ATOM 920 CG ASP A 58 11.099 9.815 -0.851 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.285 10.259 -0.896 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.165 10.517 -0.456 1.00 11.70 O ATOM 0 H ASP A 58 10.896 5.995 -1.712 1.00 9.11 H new ATOM 0 HA ASP A 58 12.701 7.796 -0.295 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.121 8.347 -2.352 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.775 8.231 -1.236 1.00 8.41 H new ATOM 927 N TYR A 59 10.426 6.249 1.364 1.00 7.97 N ATOM 928 CA TYR A 59 9.866 5.985 2.700 1.00 8.45 C ATOM 929 C TYR A 59 10.762 5.018 3.405 1.00 10.98 C ATOM 930 O TYR A 59 10.390 4.541 4.473 1.00 12.95 O ATOM 931 CB TYR A 59 8.443 5.380 2.587 1.00 7.94 C ATOM 932 CG TYR A 59 7.449 6.407 2.363 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.121 7.307 3.332 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.790 6.358 1.135 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.067 8.225 3.083 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.815 7.296 0.857 1.00 6.52 C ATOM 937 CZ TYR A 59 5.471 8.259 1.844 1.00 6.76 C ATOM 938 OH TYR A 59 4.347 9.083 1.729 1.00 7.63 O ATOM 0 H TYR A 59 10.288 5.468 0.722 1.00 7.97 H new ATOM 0 HA TYR A 59 9.799 6.921 3.255 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.416 4.661 1.769 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.205 4.834 3.500 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.653 7.322 4.272 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.039 5.596 0.411 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.735 8.894 3.863 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.318 7.298 -0.102 1.00 6.52 H new ATOM 0 HH TYR A 59 4.446 9.664 0.946 1.00 7.63 H new ATOM 948 N ASN A 60 11.915 4.644 2.791 1.00 12.38 N ATOM 949 CA ASN A 60 12.908 3.730 3.375 1.00 13.94 C ATOM 950 C ASN A 60 12.356 2.321 3.807 1.00 14.16 C ATOM 951 O ASN A 60 12.330 2.022 5.029 1.00 14.26 O ATOM 952 CB ASN A 60 13.779 4.354 4.514 1.00 19.23 C ATOM 953 CG ASN A 60 14.252 5.762 4.131 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.813 6.728 4.686 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.973 5.924 3.007 1.00 24.09 N ATOM 0 H ASN A 60 12.176 4.979 1.864 1.00 12.38 H new ATOM 0 HA ASN A 60 13.567 3.554 2.524 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.201 4.399 5.437 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.641 3.717 4.709 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.139 6.860 2.638 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.353 5.110 2.523 1.00 24.09 H new ATOM 962 N ILE A 61 11.882 1.561 2.876 1.00 11.08 N ATOM 963 CA ILE A 61 11.202 0.339 3.187 1.00 11.78 C ATOM 964 C ILE A 61 11.962 -0.988 3.004 1.00 13.74 C ATOM 965 O ILE A 61 12.340 -1.372 1.894 1.00 14.60 O ATOM 966 CB ILE A 61 9.849 0.246 2.402 1.00 11.80 C ATOM 967 CG1 ILE A 61 9.015 1.500 2.883 1.00 11.56 C ATOM 968 CG2 ILE A 61 9.146 -1.043 2.694 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.636 1.639 2.233 1.00 11.42 C ATOM 0 H ILE A 61 11.953 1.765 1.879 1.00 11.08 H new ATOM 0 HA ILE A 61 11.067 0.427 4.265 1.00 11.78 H new ATOM 0 HB ILE A 61 9.993 0.255 1.322 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.888 1.442 3.964 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.591 2.403 2.678 1.00 11.56 H new ATOM 0 HG21 ILE A 61 8.210 -1.081 2.136 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.780 -1.879 2.397 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.935 -1.109 3.761 1.00 13.29 H new ATOM 0 HD11 ILE A 61 7.138 2.526 2.623 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.751 1.733 1.153 1.00 11.42 H new ATOM 0 HD13 ILE A 61 7.037 0.757 2.459 1.00 11.42 H new ATOM 981 N GLN A 62 12.265 -1.635 4.120 1.00 13.97 N ATOM 982 CA GLN A 62 12.856 -2.920 4.228 1.00 15.52 C ATOM 983 C GLN A 62 12.041 -4.108 3.592 1.00 13.94 C ATOM 984 O GLN A 62 10.826 -4.165 3.518 1.00 12.15 O ATOM 985 CB GLN A 62 13.101 -3.286 5.700 1.00 19.53 C ATOM 986 CG GLN A 62 14.327 -2.459 6.294 1.00 26.38 C ATOM 987 CD GLN A 62 15.701 -2.800 5.637 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.234 -3.875 5.937 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.283 -1.895 4.833 1.00 32.71 N ATOM 0 H GLN A 62 12.081 -1.224 5.035 1.00 13.97 H new ATOM 0 HA GLN A 62 13.779 -2.817 3.658 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.203 -3.083 6.284 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.302 -4.354 5.785 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.129 -1.395 6.167 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.392 -2.645 7.366 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.802 -1.022 4.615 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.206 -2.081 4.440 1.00 32.71 H new ATOM 998 N LYS A 63 12.795 -5.058 3.150 1.00 11.73 N ATOM 999 CA LYS A 63 12.328 -6.356 2.699 1.00 11.97 C ATOM 1000 C LYS A 63 11.588 -7.006 3.866 1.00 10.41 C ATOM 1001 O LYS A 63 12.046 -6.969 5.033 1.00 9.59 O ATOM 1002 CB LYS A 63 13.441 -7.292 2.242 1.00 13.73 C ATOM 1003 CG LYS A 63 14.581 -7.420 3.294 1.00 16.98 C ATOM 1004 CD LYS A 63 14.585 -8.790 3.952 1.00 20.19 C ATOM 1005 CE LYS A 63 15.000 -9.978 2.982 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.994 -11.251 3.707 1.00 25.97 N ATOM 0 H LYS A 63 13.808 -4.960 3.084 1.00 11.73 H new ATOM 0 HA LYS A 63 11.691 -6.193 1.829 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.023 -8.279 2.042 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.857 -6.926 1.303 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.543 -7.245 2.812 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.461 -6.650 4.056 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.270 -8.772 4.799 1.00 20.19 H new ATOM 0 HD3 LYS A 63 13.591 -8.992 4.351 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.309 -10.028 2.140 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.992 -9.791 2.570 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.639 -11.920 3.240 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.307 -11.094 4.686 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.031 -11.644 3.710 1.00 25.97 H new ATOM 1020 N GLU A 64 10.388 -7.481 3.600 1.00 10.04 N ATOM 1021 CA GLU A 64 9.620 -8.327 4.510 1.00 10.94 C ATOM 1022 C GLU A 64 8.882 -7.467 5.602 1.00 9.74 C ATOM 1023 O GLU A 64 8.345 -7.983 6.524 1.00 9.42 O ATOM 1024 CB GLU A 64 10.449 -9.507 5.104 1.00 18.31 C ATOM 1025 CG GLU A 64 10.453 -10.629 4.087 1.00 24.16 C ATOM 1026 CD GLU A 64 11.271 -11.938 4.450 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.953 -12.626 5.472 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.179 -12.275 3.674 1.00 32.61 O ATOM 0 H GLU A 64 9.902 -7.288 2.724 1.00 10.04 H new ATOM 0 HA GLU A 64 8.846 -8.813 3.916 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.468 -9.186 5.323 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.013 -9.845 6.044 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.419 -10.919 3.900 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.847 -10.234 3.151 1.00 24.16 H new ATOM 1035 N SER A 65 8.751 -6.137 5.364 1.00 6.85 N ATOM 1036 CA SER A 65 7.970 -5.147 6.112 1.00 6.90 C ATOM 1037 C SER A 65 6.540 -5.627 6.257 1.00 4.72 C ATOM 1038 O SER A 65 5.913 -6.147 5.312 1.00 3.91 O ATOM 1039 CB SER A 65 8.065 -3.752 5.482 1.00 7.28 C ATOM 1040 OG SER A 65 9.359 -3.233 5.582 1.00 10.56 O ATOM 0 H SER A 65 9.233 -5.705 4.576 1.00 6.85 H new ATOM 0 HA SER A 65 8.393 -5.047 7.112 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.773 -3.804 4.433 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.363 -3.080 5.975 1.00 7.28 H new ATOM 0 HG SER A 65 9.851 -3.419 4.755 1.00 10.56 H new ATOM 1046 N THR A 66 5.851 -5.376 7.404 1.00 4.48 N ATOM 1047 CA THR A 66 4.428 -5.347 7.516 1.00 3.80 C ATOM 1048 C THR A 66 4.003 -3.958 7.320 1.00 4.60 C ATOM 1049 O THR A 66 4.339 -3.034 8.068 1.00 5.33 O ATOM 1050 CB THR A 66 3.855 -5.887 8.749 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.162 -7.267 8.918 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.322 -5.833 8.630 1.00 3.40 C ATOM 0 H THR A 66 6.321 -5.186 8.289 1.00 4.48 H new ATOM 0 HA THR A 66 4.046 -6.024 6.752 1.00 3.80 H new ATOM 0 HB THR A 66 4.257 -5.303 9.577 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.764 -7.591 9.753 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.872 -6.231 9.539 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.004 -4.800 8.490 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.002 -6.430 7.776 1.00 3.40 H new ATOM 1060 N LEU A 67 3.145 -3.696 6.327 1.00 4.17 N ATOM 1061 CA LEU A 67 2.525 -2.419 6.010 1.00 3.85 C ATOM 1062 C LEU A 67 1.069 -2.705 6.084 1.00 3.80 C ATOM 1063 O LEU A 67 0.657 -3.845 5.932 1.00 5.54 O ATOM 1064 CB LEU A 67 2.800 -1.834 4.562 1.00 7.18 C ATOM 1065 CG LEU A 67 4.348 -1.947 4.185 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.718 -3.253 3.470 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.833 -0.679 3.431 1.00 11.66 C ATOM 0 H LEU A 67 2.849 -4.429 5.682 1.00 4.17 H new ATOM 0 HA LEU A 67 2.929 -1.674 6.695 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.203 -2.374 3.828 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.487 -0.791 4.522 1.00 7.18 H new ATOM 0 HG LEU A 67 4.895 -1.994 5.127 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.785 -3.256 3.247 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.480 -4.100 4.113 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.153 -3.332 2.541 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.890 -0.783 3.187 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.258 -0.560 2.513 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.691 0.197 4.064 1.00 11.66 H new ATOM 1079 N HIS A 68 0.256 -1.656 6.272 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.163 -1.847 6.333 1.00 4.17 C ATOM 1081 C HIS A 68 -1.891 -1.343 5.072 1.00 5.32 C ATOM 1082 O HIS A 68 -1.400 -0.489 4.326 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.523 -1.012 7.593 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.991 -1.466 8.889 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.363 -1.561 9.306 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.677 -2.060 9.921 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.334 -2.118 10.546 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.852 -2.421 10.989 1.00 16.30 N ATOM 0 H HIS A 68 0.568 -0.691 6.381 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.463 -2.894 6.386 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.179 0.009 7.428 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.610 -0.974 7.671 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.743 -2.230 9.908 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.230 -2.296 11.122 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.113 -2.822 11.890 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.134 -1.793 4.854 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.123 -1.317 3.872 1.00 3.97 C ATOM 1098 C LEU A 69 -5.396 -0.939 4.659 1.00 5.07 C ATOM 1099 O LEU A 69 -5.796 -1.677 5.579 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.447 -2.348 2.761 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.771 -2.350 1.947 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.952 -1.082 1.049 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.920 -3.563 1.008 1.00 9.96 C ATOM 0 H LEU A 69 -3.507 -2.565 5.406 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.706 -0.461 3.342 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.640 -2.276 2.032 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.371 -3.332 3.225 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.529 -2.379 2.729 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.897 -1.150 0.510 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.955 -0.190 1.675 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.130 -1.021 0.335 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.868 -3.495 0.474 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.099 -3.571 0.291 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.899 -4.482 1.594 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.964 0.258 4.459 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.122 0.714 5.237 1.00 6.26 C ATOM 1117 C VAL A 70 -8.194 1.263 4.320 1.00 9.22 C ATOM 1118 O VAL A 70 -8.015 1.632 3.185 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.744 1.682 6.353 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.879 2.304 7.230 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.656 1.024 7.205 1.00 8.54 C ATOM 0 H VAL A 70 -5.639 0.929 3.763 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.538 -0.154 5.748 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.392 2.575 5.836 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.441 2.968 7.975 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.560 2.870 6.595 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.428 1.508 7.732 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.368 1.698 8.012 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.037 0.094 7.628 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.787 0.810 6.583 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.458 1.286 4.767 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.601 1.687 3.935 1.00 16.06 C ATOM 1133 C LEU A 71 -10.630 3.188 3.777 1.00 18.09 C ATOM 1134 O LEU A 71 -10.088 3.935 4.584 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.963 1.244 4.541 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.298 1.531 3.864 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.423 0.682 2.628 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.485 1.047 4.739 1.00 19.57 C ATOM 0 H LEU A 71 -9.717 1.026 5.719 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.468 1.193 2.972 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.908 0.163 4.673 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.018 1.685 5.536 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.326 2.604 3.676 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.377 0.885 2.142 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.609 0.916 1.942 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.374 -0.371 2.904 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.424 1.265 4.231 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.402 -0.027 4.903 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.464 1.563 5.699 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.134 3.671 2.628 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.205 5.094 2.361 1.00 25.83 C ATOM 1152 C ARG A 72 -12.654 5.363 1.846 1.00 27.74 C ATOM 1153 O ARG A 72 -13.262 4.391 1.413 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.208 5.516 1.285 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.256 7.017 0.918 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.005 7.491 0.104 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.187 8.945 -0.189 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.769 9.627 -1.272 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.126 9.028 -2.278 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.951 10.910 -1.259 1.00 35.02 N ATOM 0 H ARG A 72 -11.496 3.084 1.876 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.966 5.659 3.262 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.202 5.270 1.624 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.394 4.929 0.385 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.156 7.214 0.336 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.332 7.606 1.832 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.091 7.326 0.674 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.911 6.922 -0.821 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.688 9.486 0.516 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.939 8.026 -2.239 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.822 9.573 -3.085 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.392 11.354 -0.454 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.653 11.475 -2.054 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.167 6.592 1.902 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.447 6.920 1.495 1.00 30.76 C ATOM 1176 C LEU A 73 -14.422 8.288 0.789 1.00 32.18 C ATOM 1177 O LEU A 73 -13.532 9.070 0.966 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.464 7.157 2.697 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.632 5.965 3.626 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.485 6.364 4.809 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.263 4.769 2.964 1.00 29.11 C ATOM 0 H LEU A 73 -12.641 7.391 2.256 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.765 6.081 0.876 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.123 8.012 3.281 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.438 7.421 2.285 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.628 5.673 3.935 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.606 5.510 5.475 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.002 7.179 5.348 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.464 6.691 4.458 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.351 3.958 3.686 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.254 5.037 2.597 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.642 4.445 2.129 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.407 8.589 -0.096 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.696 9.936 -0.627 1.00 35.33 C ATOM 1195 C ARG A 74 -15.550 11.157 0.229 1.00 36.22 C ATOM 1196 O ARG A 74 -16.056 11.209 1.371 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.090 10.070 -1.285 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.284 9.093 -2.429 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.489 9.280 -3.673 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.743 8.082 -4.586 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.520 8.132 -5.904 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.818 9.099 -6.459 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.020 7.170 -6.700 1.00 41.93 N ATOM 0 H ARG A 74 -16.037 7.877 -0.467 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.858 9.951 -1.324 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.861 9.903 -0.533 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.219 11.088 -1.654 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.072 8.093 -2.049 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.338 9.113 -2.705 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.776 10.206 -4.172 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.428 9.360 -3.438 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.094 7.216 -4.177 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.425 9.841 -5.880 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.668 9.106 -7.468 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.566 6.408 -6.298 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.853 7.203 -7.706 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.906 12.216 -0.260 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.721 13.445 0.489 1.00 36.07 C ATOM 1219 C GLY A 75 -13.708 13.316 1.541 1.00 36.16 C ATOM 1220 O GLY A 75 -13.474 14.322 2.222 1.00 36.26 O ATOM 0 H GLY A 75 -14.497 12.239 -1.194 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -14.430 14.243 -0.195 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.670 13.739 0.937 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.075 12.130 1.679 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.981 11.898 2.554 1.00 36.19 C ATOM 1226 C GLY A 76 -10.848 11.352 1.703 1.00 36.20 C ATOM 1227 O GLY A 76 -10.475 10.136 1.888 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.222 12.039 0.875 1.00 0.00 O ATOM 0 H GLY A 76 -13.346 11.300 1.151 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.681 12.820 3.051 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.254 11.189 3.335 1.00 36.19 H new TER 1232 GLY A 76