USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 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 7 THR OG1 : rot 115:sc= 1.39 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.42 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -171:sc= 1.22 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 171:sc= 1.04 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 165:sc= 2.3 (180deg=2.04) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 0.608 (180deg=0.488) USER MOD Single : A 14 THR OG1 : rot -67:sc= 0.193 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 139:sc= 0.672 USER MOD Single : A 25 ASN : amide:sc= -1.02 X(o=-1,f=-0.91) USER MOD Single : A 27 LYS NZ :NH3+ -137:sc= 1.17 (180deg=-0.695) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0154 K(o=-0.015,f=-0.77) USER MOD Single : A 33 LYS NZ :NH3+ 151:sc= 1.23 (180deg=0.885) USER MOD Single : A 40 GLN : amide:sc= 0.927 K(o=0.93,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.198 K(o=0.2,f=-0.38) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.54 K(o=-0.54,f=0) USER MOD Single : A 55 THR OG1 : rot -170:sc= 0.443 USER MOD Single : A 57 SER OG : rot 75:sc= 0.928 USER MOD Single : A 59 TYR OH : rot 70:sc= -0.444 USER MOD Single : A 60 ASN : amide:sc= -0.0512 X(o=-0.051,f=-0.43) USER MOD Single : A 62 GLN : amide:sc= -0.12 K(o=-0.12,f=-1.7!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 77:sc= 1.18 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.142 3.168 -5.342 1.00 9.67 N ATOM 2 CA MET A 1 -12.118 3.721 -3.969 1.00 10.38 C ATOM 3 C MET A 1 -10.813 4.237 -3.469 1.00 9.62 C ATOM 4 O MET A 1 -9.717 3.776 -3.786 1.00 9.62 O ATOM 5 CB MET A 1 -12.640 2.650 -2.996 1.00 13.77 C ATOM 6 CG MET A 1 -11.942 1.305 -2.789 1.00 16.29 C ATOM 7 SD MET A 1 -10.780 1.337 -1.391 1.00 17.17 S ATOM 8 CE MET A 1 -10.433 -0.442 -1.270 1.00 16.11 C ATOM 0 H1 MET A 1 -13.015 2.621 -5.481 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.108 3.947 -6.031 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.319 2.547 -5.481 1.00 9.67 H new ATOM 0 HA MET A 1 -12.754 4.605 -4.019 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.697 3.123 -2.016 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.662 2.425 -3.302 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.691 0.532 -2.618 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.406 1.033 -3.698 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.730 -0.621 -0.457 1.00 16.11 H new ATOM 0 HE2 MET A 1 -11.360 -0.981 -1.073 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.001 -0.793 -2.207 1.00 16.11 H new ATOM 20 N GLN A 2 -10.791 5.315 -2.665 1.00 9.27 N ATOM 21 CA GLN A 2 -9.573 5.913 -2.214 1.00 9.07 C ATOM 22 C GLN A 2 -8.993 5.177 -1.055 1.00 8.72 C ATOM 23 O GLN A 2 -9.674 4.738 -0.129 1.00 8.22 O ATOM 24 CB GLN A 2 -9.772 7.383 -1.809 1.00 14.46 C ATOM 25 CG GLN A 2 -10.210 8.274 -2.973 1.00 17.01 C ATOM 26 CD GLN A 2 -10.140 9.727 -2.524 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.267 10.086 -1.354 1.00 21.89 O ATOM 28 NE2 GLN A 2 -9.872 10.694 -3.441 1.00 19.49 N ATOM 0 H GLN A 2 -11.632 5.779 -2.323 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.885 5.862 -3.058 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.519 7.437 -1.017 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.840 7.769 -1.395 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.565 8.113 -3.836 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.224 8.022 -3.282 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.758 10.447 -4.424 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -9.785 11.667 -3.146 1.00 19.49 H new ATOM 37 N ILE A 3 -7.671 4.934 -1.064 1.00 5.87 N ATOM 38 CA ILE A 3 -6.932 4.606 0.116 1.00 5.07 C ATOM 39 C ILE A 3 -5.827 5.605 0.144 1.00 4.01 C ATOM 40 O ILE A 3 -5.368 6.079 -0.894 1.00 4.61 O ATOM 41 CB ILE A 3 -6.428 3.193 0.146 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.644 2.735 -1.095 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.702 2.334 0.229 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.149 1.290 -1.123 1.00 10.83 C ATOM 0 H ILE A 3 -7.102 4.966 -1.910 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.564 4.653 1.002 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.727 3.101 0.975 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.277 2.891 -1.969 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.779 3.389 -1.207 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.429 1.279 0.256 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.254 2.589 1.134 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.327 2.525 -0.643 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.614 1.107 -2.055 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.479 1.118 -0.280 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.000 0.612 -1.054 1.00 10.83 H new ATOM 56 N PHE A 4 -5.394 5.837 1.396 1.00 4.55 N ATOM 57 CA PHE A 4 -4.425 6.852 1.669 1.00 4.68 C ATOM 58 C PHE A 4 -3.151 6.272 2.181 1.00 5.30 C ATOM 59 O PHE A 4 -3.074 5.475 3.115 1.00 5.58 O ATOM 60 CB PHE A 4 -4.863 7.704 2.872 1.00 4.83 C ATOM 61 CG PHE A 4 -6.118 8.498 2.746 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.040 9.395 1.707 1.00 8.34 C ATOM 63 CD2 PHE A 4 -7.238 8.317 3.524 1.00 6.69 C ATOM 64 CE1 PHE A 4 -7.130 10.197 1.463 1.00 10.61 C ATOM 65 CE2 PHE A 4 -8.339 9.055 3.157 1.00 9.10 C ATOM 66 CZ PHE A 4 -8.284 10.032 2.191 1.00 8.90 C ATOM 0 H PHE A 4 -5.714 5.323 2.217 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.317 7.398 0.732 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.972 7.040 3.729 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.053 8.395 3.105 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.149 9.468 1.101 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -7.252 7.641 4.366 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -7.079 10.958 0.698 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -9.282 8.860 3.646 1.00 9.10 H new ATOM 0 HZ PHE A 4 -9.140 10.664 2.006 1.00 8.90 H new ATOM 76 N VAL A 5 -2.014 6.518 1.507 1.00 4.44 N ATOM 77 CA VAL A 5 -0.746 5.924 1.794 1.00 3.87 C ATOM 78 C VAL A 5 0.196 6.942 2.338 1.00 4.93 C ATOM 79 O VAL A 5 0.554 7.909 1.668 1.00 6.84 O ATOM 80 CB VAL A 5 -0.214 5.148 0.625 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.040 4.407 1.118 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.299 4.212 0.067 1.00 9.13 C ATOM 0 H VAL A 5 -1.978 7.166 0.720 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.874 5.180 2.580 1.00 3.87 H new ATOM 0 HB VAL A 5 0.062 5.796 -0.207 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.465 3.826 0.299 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.776 5.131 1.469 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.770 3.738 1.935 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.899 3.656 -0.781 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.612 3.514 0.844 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.156 4.802 -0.258 1.00 9.13 H new ATOM 92 N LYS A 6 0.567 6.800 3.623 1.00 6.04 N ATOM 93 CA LYS A 6 1.405 7.737 4.305 1.00 6.12 C ATOM 94 C LYS A 6 2.794 7.208 4.205 1.00 6.57 C ATOM 95 O LYS A 6 3.102 6.019 4.280 1.00 5.76 O ATOM 96 CB LYS A 6 0.985 7.972 5.766 1.00 7.45 C ATOM 97 CG LYS A 6 -0.123 9.026 5.820 1.00 11.12 C ATOM 98 CD LYS A 6 -0.618 9.279 7.246 1.00 14.54 C ATOM 99 CE LYS A 6 -1.803 10.247 7.278 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.432 11.627 6.894 1.00 20.55 N ATOM 0 H LYS A 6 0.277 6.013 4.203 1.00 6.04 H new ATOM 0 HA LYS A 6 1.321 8.719 3.840 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.635 7.039 6.209 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.843 8.301 6.353 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.246 9.960 5.395 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.959 8.703 5.200 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.910 8.333 7.702 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.197 9.684 7.846 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.580 9.885 6.604 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.230 10.257 8.281 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.232 12.266 7.079 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.608 11.933 7.451 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.195 11.654 5.882 1.00 20.55 H new ATOM 114 N THR A 7 3.789 8.110 4.132 1.00 7.41 N ATOM 115 CA THR A 7 5.175 7.756 4.155 1.00 7.48 C ATOM 116 C THR A 7 5.587 7.738 5.587 1.00 8.75 C ATOM 117 O THR A 7 4.816 8.042 6.496 1.00 8.58 O ATOM 118 CB THR A 7 6.024 8.614 3.265 1.00 9.61 C ATOM 119 OG1 THR A 7 5.974 9.982 3.643 1.00 11.78 O ATOM 120 CG2 THR A 7 5.576 8.438 1.805 1.00 9.17 C ATOM 0 H THR A 7 3.625 9.114 4.055 1.00 7.41 H new ATOM 0 HA THR A 7 5.330 6.767 3.724 1.00 7.48 H new ATOM 0 HB THR A 7 7.060 8.293 3.370 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.858 10.268 3.953 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.193 9.061 1.158 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.685 7.393 1.514 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.532 8.734 1.707 1.00 9.17 H new ATOM 128 N LEU A 8 6.882 7.461 5.823 1.00 9.84 N ATOM 129 CA LEU A 8 7.437 7.655 7.126 1.00 14.15 C ATOM 130 C LEU A 8 7.416 9.081 7.558 1.00 17.37 C ATOM 131 O LEU A 8 7.013 9.333 8.692 1.00 17.01 O ATOM 132 CB LEU A 8 8.852 7.062 7.017 1.00 16.63 C ATOM 133 CG LEU A 8 9.529 7.021 8.397 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.930 6.072 9.448 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.016 6.765 8.096 1.00 19.31 C ATOM 0 H LEU A 8 7.536 7.108 5.124 1.00 9.84 H new ATOM 0 HA LEU A 8 6.854 7.164 7.906 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.799 6.056 6.602 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.451 7.660 6.330 1.00 16.63 H new ATOM 0 HG LEU A 8 9.358 7.968 8.909 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.504 6.144 10.372 1.00 18.59 H new ATOM 0 HD12 LEU A 8 7.894 6.351 9.642 1.00 18.59 H new ATOM 0 HD13 LEU A 8 8.967 5.048 9.077 1.00 18.59 H new ATOM 0 HD21 LEU A 8 11.574 6.721 9.031 1.00 19.31 H new ATOM 0 HD22 LEU A 8 11.122 5.819 7.565 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.407 7.573 7.478 1.00 19.31 H new ATOM 147 N THR A 9 7.845 10.066 6.749 1.00 18.33 N ATOM 148 CA THR A 9 7.734 11.479 6.943 1.00 19.24 C ATOM 149 C THR A 9 6.315 11.883 7.157 1.00 19.48 C ATOM 150 O THR A 9 5.977 12.593 8.102 1.00 23.14 O ATOM 151 CB THR A 9 8.344 12.284 5.834 1.00 18.97 C ATOM 152 OG1 THR A 9 7.672 11.990 4.618 1.00 20.24 O ATOM 153 CG2 THR A 9 9.778 11.803 5.555 1.00 19.70 C ATOM 0 H THR A 9 8.317 9.848 5.871 1.00 18.33 H new ATOM 0 HA THR A 9 8.309 11.700 7.842 1.00 19.24 H new ATOM 0 HB THR A 9 8.292 13.332 6.130 1.00 18.97 H new ATOM 0 HG1 THR A 9 8.067 12.515 3.891 1.00 20.24 H new ATOM 0 HG21 THR A 9 10.210 12.395 4.748 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.382 11.920 6.454 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.759 10.753 5.264 1.00 19.70 H new ATOM 161 N GLY A 10 5.374 11.457 6.295 1.00 19.43 N ATOM 162 CA GLY A 10 3.958 11.568 6.463 1.00 18.74 C ATOM 163 C GLY A 10 3.391 12.375 5.346 1.00 17.62 C ATOM 164 O GLY A 10 2.711 13.384 5.523 1.00 19.74 O ATOM 0 H GLY A 10 5.623 11.002 5.417 1.00 19.43 H new ATOM 0 HA2 GLY A 10 3.503 10.577 6.478 1.00 18.74 H new ATOM 0 HA3 GLY A 10 3.730 12.039 7.419 1.00 18.74 H new ATOM 168 N LYS A 11 3.806 11.951 4.139 1.00 13.56 N ATOM 169 CA LYS A 11 3.354 12.519 2.907 1.00 11.91 C ATOM 170 C LYS A 11 2.161 11.692 2.569 1.00 10.18 C ATOM 171 O LYS A 11 2.233 10.466 2.640 1.00 9.10 O ATOM 172 CB LYS A 11 4.427 12.408 1.810 1.00 13.43 C ATOM 173 CG LYS A 11 4.173 13.350 0.632 1.00 16.69 C ATOM 174 CD LYS A 11 5.420 13.310 -0.254 1.00 17.92 C ATOM 175 CE LYS A 11 5.412 14.484 -1.234 1.00 20.81 C ATOM 176 NZ LYS A 11 6.605 14.400 -2.106 1.00 21.93 N ATOM 0 H LYS A 11 4.475 11.191 4.016 1.00 13.56 H new ATOM 0 HA LYS A 11 3.133 13.583 2.988 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.404 12.628 2.241 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.463 11.381 1.446 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.292 13.037 0.071 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.983 14.364 0.984 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.316 13.350 0.365 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.454 12.369 -0.803 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.504 14.463 -1.837 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.411 15.428 -0.689 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 6.489 15.042 -2.916 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 7.450 14.674 -1.565 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 6.715 13.425 -2.450 1.00 21.93 H new ATOM 190 N THR A 12 0.981 12.300 2.358 1.00 9.63 N ATOM 191 CA THR A 12 -0.201 11.531 2.123 1.00 9.85 C ATOM 192 C THR A 12 -0.446 11.451 0.655 1.00 11.66 C ATOM 193 O THR A 12 -0.857 12.372 -0.049 1.00 12.33 O ATOM 194 CB THR A 12 -1.403 12.132 2.791 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.196 12.226 4.193 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.546 11.110 2.668 1.00 9.63 C ATOM 0 H THR A 12 0.845 13.311 2.350 1.00 9.63 H new ATOM 0 HA THR A 12 -0.046 10.538 2.544 1.00 9.85 H new ATOM 0 HB THR A 12 -1.601 13.105 2.341 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.920 12.748 4.596 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.443 11.508 3.143 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.749 10.916 1.615 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.258 10.181 3.159 1.00 9.63 H new ATOM 204 N ILE A 13 -0.341 10.194 0.188 1.00 10.42 N ATOM 205 CA ILE A 13 -0.576 9.913 -1.194 1.00 11.84 C ATOM 206 C ILE A 13 -1.905 9.242 -1.263 1.00 10.55 C ATOM 207 O ILE A 13 -2.129 8.160 -0.723 1.00 11.92 O ATOM 208 CB ILE A 13 0.514 8.964 -1.595 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.880 9.538 -1.184 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.457 8.801 -3.123 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.069 8.695 -1.645 1.00 16.46 C ATOM 0 H ILE A 13 -0.097 9.383 0.757 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.575 10.791 -1.840 1.00 11.84 H new ATOM 0 HB ILE A 13 0.381 8.000 -1.104 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.979 10.543 -1.594 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.912 9.632 -0.099 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.240 8.115 -3.445 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.516 8.402 -3.410 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.606 9.771 -3.598 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.997 9.164 -1.317 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.996 7.696 -1.214 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.064 8.622 -2.733 1.00 16.46 H new ATOM 223 N THR A 14 -2.932 9.857 -1.876 1.00 9.39 N ATOM 224 CA THR A 14 -4.215 9.282 -2.135 1.00 9.63 C ATOM 225 C THR A 14 -4.236 8.570 -3.444 1.00 11.20 C ATOM 226 O THR A 14 -3.743 9.162 -4.403 1.00 11.63 O ATOM 227 CB THR A 14 -5.224 10.385 -2.260 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.233 11.318 -1.191 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.670 9.863 -2.235 1.00 11.66 C ATOM 0 H THR A 14 -2.861 10.817 -2.212 1.00 9.39 H new ATOM 0 HA THR A 14 -4.435 8.593 -1.320 1.00 9.63 H new ATOM 0 HB THR A 14 -4.922 10.845 -3.201 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.544 10.876 -0.373 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.361 10.701 -2.329 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.822 9.173 -3.065 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.854 9.345 -1.294 1.00 11.66 H new ATOM 237 N LEU A 15 -4.788 7.344 -3.471 1.00 8.29 N ATOM 238 CA LEU A 15 -4.812 6.470 -4.603 1.00 9.03 C ATOM 239 C LEU A 15 -6.229 6.167 -4.950 1.00 8.59 C ATOM 240 O LEU A 15 -7.188 6.412 -4.220 1.00 7.79 O ATOM 241 CB LEU A 15 -4.047 5.194 -4.212 1.00 11.08 C ATOM 242 CG LEU A 15 -2.623 5.263 -3.636 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.032 3.886 -3.289 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.660 6.010 -4.575 1.00 15.88 C ATOM 0 H LEU A 15 -5.245 6.939 -2.654 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.343 6.923 -5.476 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.660 4.667 -3.481 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.000 4.566 -5.102 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.726 5.820 -2.705 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.026 4.012 -2.888 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.661 3.397 -2.545 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.990 3.271 -4.188 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.665 6.036 -4.130 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.615 5.495 -5.535 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.016 7.029 -4.726 1.00 15.88 H new ATOM 256 N GLU A 16 -6.410 5.486 -6.095 1.00 11.04 N ATOM 257 CA GLU A 16 -7.656 4.921 -6.512 1.00 11.50 C ATOM 258 C GLU A 16 -7.440 3.487 -6.858 1.00 10.13 C ATOM 259 O GLU A 16 -6.706 3.246 -7.814 1.00 9.83 O ATOM 260 CB GLU A 16 -8.247 5.587 -7.765 1.00 17.22 C ATOM 261 CG GLU A 16 -9.492 4.965 -8.400 1.00 23.33 C ATOM 262 CD GLU A 16 -10.671 5.325 -7.508 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.600 6.366 -6.800 1.00 28.90 O ATOM 264 OE2 GLU A 16 -11.704 4.603 -7.520 1.00 28.86 O ATOM 0 H GLU A 16 -5.654 5.322 -6.760 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.349 5.067 -5.683 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.484 6.620 -7.511 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -7.466 5.617 -8.525 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.642 5.346 -9.410 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.385 3.883 -8.480 1.00 23.33 H new ATOM 271 N VAL A 17 -8.052 2.572 -6.086 1.00 8.99 N ATOM 272 CA VAL A 17 -7.898 1.162 -6.273 1.00 8.85 C ATOM 273 C VAL A 17 -9.253 0.551 -6.373 1.00 8.04 C ATOM 274 O VAL A 17 -10.195 1.149 -5.854 1.00 8.99 O ATOM 275 CB VAL A 17 -7.089 0.475 -5.214 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.604 0.841 -5.373 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.735 0.765 -3.849 1.00 10.54 C ATOM 0 H VAL A 17 -8.669 2.818 -5.312 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.328 1.022 -7.192 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.096 -0.611 -5.310 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.021 0.339 -4.601 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.254 0.524 -6.356 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.483 1.920 -5.275 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.161 0.274 -3.063 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.745 1.841 -3.672 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.757 0.387 -3.842 1.00 10.54 H new ATOM 287 N GLU A 18 -9.347 -0.585 -7.087 1.00 7.29 N ATOM 288 CA GLU A 18 -10.364 -1.585 -6.987 1.00 7.08 C ATOM 289 C GLU A 18 -10.064 -2.650 -5.989 1.00 6.45 C ATOM 290 O GLU A 18 -8.902 -3.054 -6.016 1.00 5.28 O ATOM 291 CB GLU A 18 -10.591 -2.268 -8.346 1.00 10.28 C ATOM 292 CG GLU A 18 -11.065 -1.351 -9.475 1.00 12.65 C ATOM 293 CD GLU A 18 -11.506 -2.156 -10.690 1.00 14.15 C ATOM 294 OE1 GLU A 18 -10.636 -2.697 -11.422 1.00 18.17 O ATOM 295 OE2 GLU A 18 -12.749 -2.254 -10.875 1.00 14.33 O ATOM 0 H GLU A 18 -8.651 -0.822 -7.794 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.254 -1.050 -6.657 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -9.659 -2.742 -8.654 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.325 -3.063 -8.215 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.893 -0.735 -9.124 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -10.260 -0.672 -9.758 1.00 12.65 H new ATOM 302 N PRO A 19 -10.951 -3.172 -5.194 1.00 7.24 N ATOM 303 CA PRO A 19 -10.542 -4.028 -4.119 1.00 7.07 C ATOM 304 C PRO A 19 -10.298 -5.418 -4.598 1.00 6.65 C ATOM 305 O PRO A 19 -9.834 -6.215 -3.784 1.00 6.37 O ATOM 306 CB PRO A 19 -11.706 -3.874 -3.143 1.00 7.61 C ATOM 307 CG PRO A 19 -12.972 -3.678 -3.991 1.00 8.16 C ATOM 308 CD PRO A 19 -12.351 -2.794 -5.084 1.00 7.49 C ATOM 0 HA PRO A 19 -9.589 -3.775 -3.653 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -11.798 -4.756 -2.509 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.547 -3.021 -2.483 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.376 -4.614 -4.377 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.777 -3.183 -3.448 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -12.865 -2.938 -6.034 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.446 -1.739 -4.827 1.00 7.49 H new ATOM 316 N SER A 20 -10.535 -5.821 -5.859 1.00 6.80 N ATOM 317 CA SER A 20 -9.996 -7.027 -6.407 1.00 6.28 C ATOM 318 C SER A 20 -8.605 -7.015 -6.942 1.00 8.45 C ATOM 319 O SER A 20 -8.179 -8.059 -7.433 1.00 7.26 O ATOM 320 CB SER A 20 -10.874 -7.556 -7.553 1.00 8.57 C ATOM 321 OG SER A 20 -12.189 -7.684 -7.033 1.00 11.13 O ATOM 0 H SER A 20 -11.115 -5.296 -6.514 1.00 6.80 H new ATOM 0 HA SER A 20 -9.978 -7.654 -5.516 1.00 6.28 H new ATOM 0 HB2 SER A 20 -10.858 -6.871 -8.401 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.505 -8.517 -7.912 1.00 8.57 H new ATOM 0 HG SER A 20 -12.787 -8.019 -7.734 1.00 11.13 H new ATOM 327 N ASP A 21 -7.816 -5.930 -6.852 1.00 7.50 N ATOM 328 CA ASP A 21 -6.445 -5.984 -7.255 1.00 7.70 C ATOM 329 C ASP A 21 -5.642 -6.139 -6.010 1.00 7.08 C ATOM 330 O ASP A 21 -6.156 -6.133 -4.892 1.00 8.11 O ATOM 331 CB ASP A 21 -6.066 -4.739 -8.074 1.00 11.00 C ATOM 332 CG ASP A 21 -6.681 -4.877 -9.459 1.00 15.32 C ATOM 333 OD1 ASP A 21 -6.305 -5.852 -10.164 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.488 -4.005 -9.877 1.00 14.36 O ATOM 0 H ASP A 21 -8.124 -5.022 -6.503 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.249 -6.827 -7.918 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.431 -3.836 -7.584 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -4.982 -4.647 -8.147 1.00 11.00 H new ATOM 339 N THR A 22 -4.320 -6.274 -6.213 1.00 5.37 N ATOM 340 CA THR A 22 -3.456 -6.716 -5.162 1.00 6.01 C ATOM 341 C THR A 22 -2.914 -5.610 -4.323 1.00 8.01 C ATOM 342 O THR A 22 -3.359 -4.466 -4.406 1.00 8.11 O ATOM 343 CB THR A 22 -2.433 -7.760 -5.501 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.263 -7.367 -6.203 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.124 -8.833 -6.359 1.00 9.65 C ATOM 0 H THR A 22 -3.851 -6.079 -7.098 1.00 5.37 H new ATOM 0 HA THR A 22 -4.151 -7.275 -4.536 1.00 6.01 H new ATOM 0 HB THR A 22 -2.070 -8.084 -4.526 1.00 8.92 H new ATOM 0 HG1 THR A 22 -0.484 -7.826 -5.824 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.404 -9.608 -6.622 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.945 -9.277 -5.795 1.00 9.65 H new ATOM 0 HG23 THR A 22 -3.514 -8.376 -7.269 1.00 9.65 H new ATOM 353 N ILE A 23 -1.936 -5.886 -3.441 1.00 8.32 N ATOM 354 CA ILE A 23 -1.037 -4.966 -2.817 1.00 9.92 C ATOM 355 C ILE A 23 0.132 -4.558 -3.646 1.00 10.01 C ATOM 356 O ILE A 23 0.637 -3.450 -3.473 1.00 8.71 O ATOM 357 CB ILE A 23 -0.552 -5.531 -1.514 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.701 -5.996 -0.603 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.397 -4.623 -0.714 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.865 -5.019 -0.444 1.00 12.30 C ATOM 0 H ILE A 23 -1.761 -6.844 -3.138 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.620 -4.058 -2.665 1.00 9.92 H new ATOM 0 HB ILE A 23 0.035 -6.393 -1.831 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.092 -6.935 -0.994 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.292 -6.208 0.385 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.688 -5.124 0.209 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.286 -4.412 -1.308 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.110 -3.688 -0.475 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.615 -5.451 0.218 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.500 -4.084 -0.018 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.312 -4.823 -1.419 1.00 12.30 H new ATOM 372 N GLU A 24 0.457 -5.327 -4.700 1.00 9.54 N ATOM 373 CA GLU A 24 1.468 -4.987 -5.654 1.00 11.81 C ATOM 374 C GLU A 24 0.983 -3.858 -6.496 1.00 11.14 C ATOM 375 O GLU A 24 1.762 -3.110 -7.086 1.00 10.62 O ATOM 376 CB GLU A 24 2.048 -6.170 -6.447 1.00 19.24 C ATOM 377 CG GLU A 24 3.430 -6.008 -7.083 1.00 27.76 C ATOM 378 CD GLU A 24 4.089 -7.289 -7.573 1.00 32.92 C ATOM 379 OE1 GLU A 24 3.455 -7.921 -8.459 1.00 34.80 O ATOM 380 OE2 GLU A 24 5.264 -7.540 -7.192 1.00 36.51 O ATOM 0 H GLU A 24 -0.000 -6.218 -4.896 1.00 9.54 H new ATOM 0 HA GLU A 24 2.345 -4.654 -5.099 1.00 11.81 H new ATOM 0 HB2 GLU A 24 2.088 -7.030 -5.779 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.343 -6.416 -7.241 1.00 19.24 H new ATOM 0 HG2 GLU A 24 3.343 -5.322 -7.925 1.00 27.76 H new ATOM 0 HG3 GLU A 24 4.091 -5.537 -6.355 1.00 27.76 H new ATOM 387 N ASN A 25 -0.349 -3.799 -6.675 1.00 9.43 N ATOM 388 CA ASN A 25 -1.073 -2.709 -7.251 1.00 10.96 C ATOM 389 C ASN A 25 -0.881 -1.465 -6.453 1.00 9.68 C ATOM 390 O ASN A 25 -0.607 -0.426 -7.051 1.00 9.33 O ATOM 391 CB ASN A 25 -2.588 -2.966 -7.314 1.00 16.78 C ATOM 392 CG ASN A 25 -3.258 -1.985 -8.266 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.260 -1.332 -7.975 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.594 -1.751 -9.429 1.00 24.70 N ATOM 0 H ASN A 25 -0.961 -4.566 -6.398 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.679 -2.602 -8.262 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -2.776 -3.988 -7.644 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.021 -2.868 -6.318 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.925 -1.029 -10.069 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -1.765 -2.297 -9.662 1.00 24.70 H new ATOM 401 N VAL A 26 -0.981 -1.524 -5.113 1.00 6.52 N ATOM 402 CA VAL A 26 -0.897 -0.331 -4.330 1.00 5.53 C ATOM 403 C VAL A 26 0.470 0.248 -4.464 1.00 4.42 C ATOM 404 O VAL A 26 0.619 1.457 -4.634 1.00 3.40 O ATOM 405 CB VAL A 26 -1.262 -0.652 -2.911 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.157 0.636 -2.076 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.721 -1.137 -2.871 1.00 8.12 C ATOM 0 H VAL A 26 -1.118 -2.382 -4.579 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.600 0.424 -4.683 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.597 -1.420 -2.517 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.419 0.421 -1.040 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.136 1.016 -2.120 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.841 1.385 -2.475 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.998 -1.374 -1.844 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.376 -0.353 -3.252 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.825 -2.029 -3.489 1.00 8.12 H new ATOM 417 N LYS A 27 1.514 -0.593 -4.569 1.00 2.64 N ATOM 418 CA LYS A 27 2.827 -0.155 -4.931 1.00 4.14 C ATOM 419 C LYS A 27 2.947 0.389 -6.313 1.00 5.58 C ATOM 420 O LYS A 27 3.623 1.397 -6.511 1.00 4.11 O ATOM 421 CB LYS A 27 3.750 -1.370 -4.739 1.00 3.97 C ATOM 422 CG LYS A 27 3.903 -1.743 -3.263 1.00 7.45 C ATOM 423 CD LYS A 27 4.991 -2.803 -3.081 1.00 9.02 C ATOM 424 CE LYS A 27 4.948 -4.075 -3.931 1.00 12.90 C ATOM 425 NZ LYS A 27 6.042 -5.039 -3.680 1.00 15.47 N ATOM 0 H LYS A 27 1.446 -1.596 -4.399 1.00 2.64 H new ATOM 0 HA LYS A 27 3.100 0.688 -4.297 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.349 -2.221 -5.289 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.731 -1.151 -5.162 1.00 3.97 H new ATOM 0 HG2 LYS A 27 4.153 -0.855 -2.683 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.955 -2.118 -2.878 1.00 7.45 H new ATOM 0 HD2 LYS A 27 5.952 -2.321 -3.262 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.979 -3.108 -2.035 1.00 9.02 H new ATOM 0 HE2 LYS A 27 3.996 -4.577 -3.757 1.00 12.90 H new ATOM 0 HE3 LYS A 27 4.971 -3.791 -4.983 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 6.398 -5.404 -4.587 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 6.814 -4.563 -3.171 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.684 -5.829 -3.106 1.00 15.47 H new ATOM 439 N ALA A 28 2.262 -0.155 -7.334 1.00 6.61 N ATOM 440 CA ALA A 28 2.280 0.496 -8.607 1.00 7.74 C ATOM 441 C ALA A 28 1.558 1.792 -8.748 1.00 9.17 C ATOM 442 O ALA A 28 1.946 2.729 -9.443 1.00 11.45 O ATOM 443 CB ALA A 28 1.530 -0.524 -9.480 1.00 7.68 C ATOM 0 H ALA A 28 1.714 -1.014 -7.285 1.00 6.61 H new ATOM 0 HA ALA A 28 3.311 0.757 -8.846 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.467 -0.151 -10.502 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.066 -1.473 -9.473 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.525 -0.672 -9.085 1.00 7.68 H new ATOM 449 N LYS A 29 0.438 2.002 -8.034 1.00 8.96 N ATOM 450 CA LYS A 29 -0.284 3.235 -7.971 1.00 7.90 C ATOM 451 C LYS A 29 0.529 4.290 -7.303 1.00 6.92 C ATOM 452 O LYS A 29 0.440 5.479 -7.608 1.00 6.87 O ATOM 453 CB LYS A 29 -1.561 2.899 -7.182 1.00 10.28 C ATOM 454 CG LYS A 29 -2.606 2.006 -7.853 1.00 14.94 C ATOM 455 CD LYS A 29 -3.227 2.555 -9.140 1.00 19.69 C ATOM 456 CE LYS A 29 -4.397 1.689 -9.611 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.968 2.352 -10.804 1.00 24.98 N ATOM 0 H LYS A 29 0.012 1.268 -7.468 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.521 3.635 -8.957 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.261 2.420 -6.250 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.046 3.838 -6.916 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.144 1.044 -8.077 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.407 1.816 -7.138 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.572 3.575 -8.972 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.468 2.600 -9.921 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.059 0.682 -9.854 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.147 1.593 -8.826 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.771 1.795 -11.160 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.295 3.306 -10.548 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.240 2.422 -11.544 1.00 24.98 H new ATOM 471 N ILE A 30 1.388 3.974 -6.318 1.00 4.57 N ATOM 472 CA ILE A 30 2.420 4.770 -5.730 1.00 5.58 C ATOM 473 C ILE A 30 3.464 5.024 -6.763 1.00 7.26 C ATOM 474 O ILE A 30 3.824 6.188 -6.931 1.00 9.46 O ATOM 475 CB ILE A 30 2.948 4.241 -4.430 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.847 4.156 -3.360 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.090 5.131 -3.910 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.985 3.086 -2.279 1.00 2.00 C ATOM 0 H ILE A 30 1.352 3.051 -5.885 1.00 4.57 H new ATOM 0 HA ILE A 30 1.993 5.725 -5.423 1.00 5.58 H new ATOM 0 HB ILE A 30 3.322 3.235 -4.622 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.785 5.125 -2.866 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.897 3.997 -3.869 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.461 4.732 -2.966 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.899 5.148 -4.640 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.720 6.144 -3.755 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.137 3.147 -1.597 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.007 2.100 -2.744 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.909 3.246 -1.724 1.00 2.00 H new ATOM 490 N GLN A 31 3.908 4.033 -7.556 1.00 7.06 N ATOM 491 CA GLN A 31 4.847 4.240 -8.614 1.00 8.67 C ATOM 492 C GLN A 31 4.346 5.202 -9.636 1.00 10.90 C ATOM 493 O GLN A 31 5.089 6.087 -10.056 1.00 9.63 O ATOM 494 CB GLN A 31 5.254 2.941 -9.331 1.00 9.12 C ATOM 495 CG GLN A 31 6.360 2.896 -10.387 1.00 10.76 C ATOM 496 CD GLN A 31 6.547 1.463 -10.865 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.629 0.645 -10.838 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.860 1.184 -11.085 1.00 14.76 N ATOM 0 H GLN A 31 3.607 3.063 -7.459 1.00 7.06 H new ATOM 0 HA GLN A 31 5.725 4.654 -8.118 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.536 2.231 -8.553 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.353 2.552 -9.806 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.102 3.540 -11.227 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.292 3.276 -9.969 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.548 1.937 -11.088 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.157 0.222 -11.247 1.00 14.76 H new ATOM 507 N ASP A 32 3.046 5.161 -9.977 1.00 10.93 N ATOM 508 CA ASP A 32 2.497 6.065 -10.940 1.00 14.01 C ATOM 509 C ASP A 32 2.377 7.437 -10.372 1.00 14.04 C ATOM 510 O ASP A 32 2.793 8.385 -11.037 1.00 13.39 O ATOM 511 CB ASP A 32 1.199 5.459 -11.500 1.00 18.01 C ATOM 512 CG ASP A 32 0.765 6.310 -12.684 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.466 6.200 -13.726 1.00 25.17 O ATOM 514 OD2 ASP A 32 -0.301 6.982 -12.670 1.00 26.29 O ATOM 0 H ASP A 32 2.374 4.501 -9.586 1.00 10.93 H new ATOM 0 HA ASP A 32 3.164 6.195 -11.792 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.361 4.427 -11.810 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.423 5.444 -10.735 1.00 18.01 H new ATOM 519 N LYS A 33 1.831 7.525 -9.146 1.00 14.22 N ATOM 520 CA LYS A 33 1.577 8.843 -8.654 1.00 14.00 C ATOM 521 C LYS A 33 2.806 9.533 -8.173 1.00 12.37 C ATOM 522 O LYS A 33 3.187 10.565 -8.725 1.00 12.17 O ATOM 523 CB LYS A 33 0.492 8.826 -7.564 1.00 18.62 C ATOM 524 CG LYS A 33 -0.248 10.160 -7.446 1.00 24.00 C ATOM 525 CD LYS A 33 -1.632 10.106 -6.796 1.00 27.61 C ATOM 526 CE LYS A 33 -2.429 11.412 -6.785 1.00 27.64 C ATOM 527 NZ LYS A 33 -3.798 11.175 -6.276 1.00 30.06 N ATOM 0 H LYS A 33 1.581 6.748 -8.534 1.00 14.22 H new ATOM 0 HA LYS A 33 1.210 9.422 -9.502 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -0.226 8.035 -7.784 1.00 18.62 H new ATOM 0 HB3 LYS A 33 0.950 8.583 -6.605 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.374 10.848 -6.873 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -0.354 10.583 -8.445 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.223 9.349 -7.312 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.513 9.769 -5.766 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.924 12.149 -6.160 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.475 11.826 -7.792 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -4.152 12.038 -5.817 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -4.424 10.922 -7.067 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -3.782 10.397 -5.586 1.00 30.06 H new ATOM 541 N GLU A 34 3.540 8.966 -7.199 1.00 10.11 N ATOM 542 CA GLU A 34 4.585 9.638 -6.490 1.00 10.07 C ATOM 543 C GLU A 34 5.882 9.400 -7.184 1.00 9.32 C ATOM 544 O GLU A 34 6.695 10.296 -7.407 1.00 11.61 O ATOM 545 CB GLU A 34 4.630 9.206 -5.015 1.00 14.77 C ATOM 546 CG GLU A 34 5.893 9.668 -4.287 1.00 18.75 C ATOM 547 CD GLU A 34 5.870 11.097 -3.764 1.00 22.28 C ATOM 548 OE1 GLU A 34 4.937 11.855 -4.141 1.00 25.19 O ATOM 549 OE2 GLU A 34 6.771 11.530 -2.996 1.00 21.95 O ATOM 0 H GLU A 34 3.401 8.003 -6.893 1.00 10.11 H new ATOM 0 HA GLU A 34 4.386 10.710 -6.488 1.00 10.07 H new ATOM 0 HB2 GLU A 34 3.756 9.605 -4.500 1.00 14.77 H new ATOM 0 HB3 GLU A 34 4.564 8.119 -4.960 1.00 14.77 H new ATOM 0 HG2 GLU A 34 6.072 8.996 -3.447 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.740 9.563 -4.965 1.00 18.75 H new ATOM 556 N GLY A 35 6.215 8.125 -7.451 1.00 7.22 N ATOM 557 CA GLY A 35 7.296 7.552 -8.192 1.00 6.29 C ATOM 558 C GLY A 35 8.288 6.795 -7.377 1.00 6.93 C ATOM 559 O GLY A 35 9.482 6.728 -7.662 1.00 7.41 O ATOM 0 H GLY A 35 5.624 7.380 -7.083 1.00 7.22 H new ATOM 0 HA2 GLY A 35 6.884 6.884 -8.948 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.817 8.350 -8.721 1.00 6.29 H new ATOM 563 N ILE A 36 7.848 6.190 -6.259 1.00 5.86 N ATOM 564 CA ILE A 36 8.689 5.354 -5.460 1.00 6.07 C ATOM 565 C ILE A 36 8.702 4.023 -6.129 1.00 6.36 C ATOM 566 O ILE A 36 7.645 3.487 -6.461 1.00 6.18 O ATOM 567 CB ILE A 36 8.233 5.211 -4.038 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.273 6.647 -3.488 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.133 4.315 -3.171 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.814 6.777 -2.036 1.00 9.49 C ATOM 0 H ILE A 36 6.896 6.282 -5.905 1.00 5.86 H new ATOM 0 HA ILE A 36 9.678 5.807 -5.393 1.00 6.07 H new ATOM 0 HB ILE A 36 7.254 4.734 -4.010 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.291 7.027 -3.570 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.645 7.281 -4.114 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.731 4.266 -2.159 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.166 3.312 -3.597 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.140 4.731 -3.142 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.873 7.821 -1.728 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.784 6.430 -1.947 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.457 6.173 -1.396 1.00 9.49 H new ATOM 582 N PRO A 37 9.812 3.367 -6.294 1.00 8.65 N ATOM 583 CA PRO A 37 9.858 2.064 -6.892 1.00 9.18 C ATOM 584 C PRO A 37 9.261 0.952 -6.101 1.00 9.85 C ATOM 585 O PRO A 37 9.507 1.001 -4.897 1.00 8.51 O ATOM 586 CB PRO A 37 11.296 1.733 -7.282 1.00 11.42 C ATOM 587 CG PRO A 37 11.896 3.141 -7.429 1.00 9.27 C ATOM 588 CD PRO A 37 11.151 3.934 -6.343 1.00 8.33 C ATOM 0 HA PRO A 37 9.213 2.134 -7.768 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.805 1.146 -6.517 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.350 1.163 -8.210 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.974 3.142 -7.265 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.724 3.554 -8.423 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.651 3.843 -5.379 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.118 4.996 -6.586 1.00 8.33 H new ATOM 596 N PRO A 38 8.510 0.002 -6.575 1.00 8.71 N ATOM 597 CA PRO A 38 7.877 -1.001 -5.770 1.00 9.08 C ATOM 598 C PRO A 38 8.810 -2.043 -5.259 1.00 9.28 C ATOM 599 O PRO A 38 8.375 -2.805 -4.396 1.00 6.50 O ATOM 600 CB PRO A 38 6.884 -1.601 -6.762 1.00 10.31 C ATOM 601 CG PRO A 38 7.511 -1.500 -8.162 1.00 10.81 C ATOM 602 CD PRO A 38 8.234 -0.154 -7.995 1.00 12.00 C ATOM 0 HA PRO A 38 7.440 -0.589 -4.861 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.672 -2.640 -6.511 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.936 -1.065 -6.727 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.193 -2.322 -8.380 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.767 -1.484 -8.958 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.158 -0.138 -8.572 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.615 0.665 -8.361 1.00 12.00 H new ATOM 610 N ASP A 39 10.064 -2.159 -5.732 1.00 11.20 N ATOM 611 CA ASP A 39 11.070 -2.961 -5.108 1.00 14.96 C ATOM 612 C ASP A 39 11.626 -2.366 -3.861 1.00 13.99 C ATOM 613 O ASP A 39 12.039 -3.088 -2.955 1.00 13.75 O ATOM 614 CB ASP A 39 12.131 -3.274 -6.177 1.00 24.16 C ATOM 615 CG ASP A 39 12.559 -2.093 -7.036 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.845 -1.651 -7.975 1.00 35.55 O ATOM 617 OD2 ASP A 39 13.556 -1.440 -6.626 1.00 34.22 O ATOM 0 H ASP A 39 10.387 -1.681 -6.573 1.00 11.20 H new ATOM 0 HA ASP A 39 10.629 -3.890 -4.747 1.00 14.96 H new ATOM 0 HB2 ASP A 39 13.013 -3.680 -5.682 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.744 -4.056 -6.831 1.00 24.16 H new ATOM 622 N GLN A 40 11.602 -1.028 -3.726 1.00 11.60 N ATOM 623 CA GLN A 40 12.044 -0.247 -2.612 1.00 10.76 C ATOM 624 C GLN A 40 10.945 0.102 -1.669 1.00 8.01 C ATOM 625 O GLN A 40 11.110 0.752 -0.638 1.00 8.96 O ATOM 626 CB GLN A 40 12.707 1.053 -3.095 1.00 11.14 C ATOM 627 CG GLN A 40 13.750 0.880 -4.202 1.00 14.85 C ATOM 628 CD GLN A 40 15.008 0.155 -3.746 1.00 16.11 C ATOM 629 OE1 GLN A 40 15.783 0.623 -2.914 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.194 -1.052 -4.345 1.00 18.16 N ATOM 0 H GLN A 40 11.236 -0.437 -4.472 1.00 11.60 H new ATOM 0 HA GLN A 40 12.761 -0.869 -2.076 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.929 1.728 -3.453 1.00 11.14 H new ATOM 0 HB3 GLN A 40 13.182 1.538 -2.242 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.302 0.328 -5.029 1.00 14.85 H new ATOM 0 HG3 GLN A 40 14.026 1.862 -4.586 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.518 -1.391 -5.029 1.00 18.16 H new ATOM 0 HE22 GLN A 40 16.010 -1.618 -4.110 1.00 18.16 H new ATOM 639 N GLN A 41 9.731 -0.414 -1.934 1.00 6.52 N ATOM 640 CA GLN A 41 8.592 -0.196 -1.097 1.00 3.87 C ATOM 641 C GLN A 41 8.286 -1.311 -0.157 1.00 4.79 C ATOM 642 O GLN A 41 8.182 -2.437 -0.640 1.00 6.34 O ATOM 643 CB GLN A 41 7.308 0.111 -1.887 1.00 4.20 C ATOM 644 CG GLN A 41 7.416 1.502 -2.515 1.00 3.20 C ATOM 645 CD GLN A 41 6.128 1.783 -3.274 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.032 1.803 -2.716 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.162 2.078 -4.602 1.00 7.13 N ATOM 0 H GLN A 41 9.537 -0.996 -2.749 1.00 6.52 H new ATOM 0 HA GLN A 41 8.895 0.675 -0.516 1.00 3.87 H new ATOM 0 HB2 GLN A 41 7.158 -0.639 -2.663 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.442 0.065 -1.227 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.575 2.256 -1.744 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.272 1.550 -3.188 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.050 2.073 -5.103 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.299 2.304 -5.096 1.00 7.13 H new ATOM 656 N ARG A 42 8.008 -1.102 1.142 1.00 5.73 N ATOM 657 CA ARG A 42 7.310 -1.962 2.046 1.00 6.97 C ATOM 658 C ARG A 42 6.018 -1.337 2.447 1.00 7.15 C ATOM 659 O ARG A 42 5.964 -0.176 2.852 1.00 7.33 O ATOM 660 CB ARG A 42 8.334 -2.196 3.170 1.00 13.23 C ATOM 661 CG ARG A 42 7.833 -3.096 4.301 1.00 21.27 C ATOM 662 CD ARG A 42 9.026 -3.484 5.176 1.00 26.14 C ATOM 663 NE ARG A 42 8.591 -4.190 6.414 1.00 32.26 N ATOM 664 CZ ARG A 42 9.122 -5.365 6.865 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.649 -6.284 6.004 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.846 -5.691 8.161 1.00 36.39 N ATOM 0 H ARG A 42 8.304 -0.242 1.603 1.00 5.73 H new ATOM 0 HA ARG A 42 6.993 -2.923 1.640 1.00 6.97 H new ATOM 0 HB2 ARG A 42 9.233 -2.639 2.740 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.622 -1.232 3.589 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.081 -2.576 4.894 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.356 -3.987 3.893 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.701 -4.125 4.609 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.587 -2.589 5.445 1.00 26.14 H new ATOM 0 HE ARG A 42 7.844 -3.766 6.964 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.652 -6.100 5.001 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.040 -7.155 6.364 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.273 -5.070 8.732 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.213 -6.556 8.559 1.00 36.39 H new ATOM 680 N LEU A 43 4.863 -1.979 2.198 1.00 4.65 N ATOM 681 CA LEU A 43 3.597 -1.491 2.647 1.00 3.51 C ATOM 682 C LEU A 43 3.174 -2.232 3.868 1.00 5.56 C ATOM 683 O LEU A 43 3.345 -3.450 3.903 1.00 4.19 O ATOM 684 CB LEU A 43 2.504 -1.465 1.565 1.00 3.74 C ATOM 685 CG LEU A 43 2.674 -0.300 0.576 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.707 -0.513 -0.601 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.404 1.073 1.214 1.00 9.55 C ATOM 0 H LEU A 43 4.808 -2.853 1.675 1.00 4.65 H new ATOM 0 HA LEU A 43 3.736 -0.440 2.900 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.519 -2.407 1.016 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.527 -1.391 2.043 1.00 3.74 H new ATOM 0 HG LEU A 43 3.712 -0.296 0.244 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.815 0.305 -1.313 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.938 -1.457 -1.095 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.682 -0.539 -0.230 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.540 1.855 0.467 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.381 1.105 1.590 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.099 1.234 2.038 1.00 9.55 H new ATOM 699 N ILE A 44 2.571 -1.525 4.840 1.00 4.58 N ATOM 700 CA ILE A 44 2.293 -2.009 6.157 1.00 5.55 C ATOM 701 C ILE A 44 0.960 -1.442 6.503 1.00 5.46 C ATOM 702 O ILE A 44 0.609 -0.307 6.184 1.00 6.04 O ATOM 703 CB ILE A 44 3.328 -1.721 7.204 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.732 -2.017 6.649 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.112 -2.453 8.539 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.882 -1.709 7.607 1.00 13.90 C ATOM 0 H ILE A 44 2.261 -0.564 4.699 1.00 4.58 H new ATOM 0 HA ILE A 44 2.306 -3.099 6.146 1.00 5.55 H new ATOM 0 HB ILE A 44 3.227 -0.661 7.439 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.782 -3.070 6.371 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.875 -1.439 5.736 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.907 -2.184 9.234 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.149 -2.165 8.960 1.00 7.39 H new ATOM 0 HG23 ILE A 44 3.126 -3.530 8.370 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.830 -1.950 7.127 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.866 -0.651 7.867 1.00 13.90 H new ATOM 0 HD13 ILE A 44 5.772 -2.306 8.512 1.00 13.90 H new ATOM 718 N PHE A 45 0.117 -2.277 7.136 1.00 6.75 N ATOM 719 CA PHE A 45 -1.139 -1.848 7.668 1.00 4.70 C ATOM 720 C PHE A 45 -1.235 -2.152 9.123 1.00 6.34 C ATOM 721 O PHE A 45 -1.088 -3.300 9.540 1.00 5.45 O ATOM 722 CB PHE A 45 -2.165 -2.670 6.870 1.00 5.51 C ATOM 723 CG PHE A 45 -3.566 -2.220 7.104 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.346 -2.745 8.107 1.00 5.87 C ATOM 725 CD2 PHE A 45 -4.099 -1.274 6.260 1.00 6.86 C ATOM 726 CE1 PHE A 45 -5.591 -2.197 8.314 1.00 6.64 C ATOM 727 CE2 PHE A 45 -5.403 -0.850 6.354 1.00 6.68 C ATOM 728 CZ PHE A 45 -6.135 -1.297 7.428 1.00 6.84 C ATOM 0 H PHE A 45 0.311 -3.268 7.281 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.291 -0.772 7.579 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.936 -2.596 5.807 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.074 -3.721 7.143 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.992 -3.564 8.715 1.00 5.87 H new ATOM 0 HD2 PHE A 45 -3.469 -0.848 5.494 1.00 6.86 H new ATOM 0 HE1 PHE A 45 -6.153 -2.480 9.192 1.00 6.64 H new ATOM 0 HE2 PHE A 45 -5.835 -0.192 5.614 1.00 6.68 H new ATOM 0 HZ PHE A 45 -7.143 -0.939 7.577 1.00 6.84 H new ATOM 738 N ALA A 46 -1.372 -1.126 9.982 1.00 6.53 N ATOM 739 CA ALA A 46 -1.555 -1.344 11.384 1.00 7.15 C ATOM 740 C ALA A 46 -0.209 -1.749 11.878 1.00 9.00 C ATOM 741 O ALA A 46 0.682 -0.912 12.013 1.00 11.15 O ATOM 742 CB ALA A 46 -2.813 -2.198 11.615 1.00 8.99 C ATOM 0 H ALA A 46 -1.356 -0.144 9.706 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.824 -0.494 12.011 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.950 -2.362 12.684 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.684 -1.680 11.213 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.698 -3.158 11.112 1.00 8.99 H new ATOM 748 N GLY A 47 0.031 -3.022 12.240 1.00 9.35 N ATOM 749 CA GLY A 47 1.326 -3.566 12.505 1.00 11.68 C ATOM 750 C GLY A 47 1.585 -4.857 11.809 1.00 11.14 C ATOM 751 O GLY A 47 2.658 -5.454 11.878 1.00 13.93 O ATOM 0 H GLY A 47 -0.717 -3.706 12.353 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.083 -2.842 12.204 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.436 -3.714 13.579 1.00 11.68 H new ATOM 755 N LYS A 48 0.626 -5.241 10.947 1.00 10.47 N ATOM 756 CA LYS A 48 0.885 -6.189 9.909 1.00 8.82 C ATOM 757 C LYS A 48 1.538 -5.668 8.675 1.00 7.68 C ATOM 758 O LYS A 48 1.116 -4.664 8.104 1.00 6.47 O ATOM 759 CB LYS A 48 -0.292 -7.113 9.554 1.00 9.74 C ATOM 760 CG LYS A 48 -1.625 -6.385 9.367 1.00 14.14 C ATOM 761 CD LYS A 48 -2.756 -7.282 8.858 1.00 16.32 C ATOM 762 CE LYS A 48 -4.109 -6.569 8.855 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.206 -7.543 8.661 1.00 23.92 N ATOM 0 H LYS A 48 -0.332 -4.893 10.970 1.00 10.47 H new ATOM 0 HA LYS A 48 1.640 -6.801 10.403 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.053 -7.652 8.637 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.405 -7.858 10.341 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.924 -5.945 10.318 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.483 -5.563 8.666 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.523 -7.618 7.847 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.819 -8.173 9.483 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -4.249 -6.037 9.796 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.132 -5.823 8.061 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -6.118 -7.043 8.661 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.079 -8.032 7.752 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.193 -8.239 9.433 1.00 23.92 H new ATOM 777 N GLN A 49 2.555 -6.315 8.077 1.00 8.89 N ATOM 778 CA GLN A 49 3.107 -5.923 6.818 1.00 7.18 C ATOM 779 C GLN A 49 2.248 -6.495 5.743 1.00 8.23 C ATOM 780 O GLN A 49 1.625 -7.526 5.992 1.00 9.70 O ATOM 781 CB GLN A 49 4.575 -6.372 6.728 1.00 11.67 C ATOM 782 CG GLN A 49 4.921 -7.712 7.381 1.00 15.82 C ATOM 783 CD GLN A 49 6.320 -8.273 7.165 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.014 -8.854 7.998 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.828 -8.085 5.917 1.00 20.67 N ATOM 0 H GLN A 49 3.006 -7.135 8.482 1.00 8.89 H new ATOM 0 HA GLN A 49 3.116 -4.839 6.703 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.852 -6.424 5.675 1.00 11.67 H new ATOM 0 HB3 GLN A 49 5.196 -5.600 7.183 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.764 -7.610 8.455 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.206 -8.452 7.023 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.273 -7.606 5.207 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.763 -8.423 5.691 1.00 20.67 H new ATOM 794 N LEU A 50 2.339 -5.984 4.503 1.00 6.51 N ATOM 795 CA LEU A 50 1.614 -6.565 3.415 1.00 7.41 C ATOM 796 C LEU A 50 2.452 -7.263 2.400 1.00 8.27 C ATOM 797 O LEU A 50 3.473 -6.791 1.903 1.00 8.34 O ATOM 798 CB LEU A 50 0.695 -5.500 2.793 1.00 7.13 C ATOM 799 CG LEU A 50 -0.207 -4.705 3.752 1.00 7.53 C ATOM 800 CD1 LEU A 50 -0.735 -3.453 3.033 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.313 -5.563 4.392 1.00 8.14 C ATOM 0 H LEU A 50 2.909 -5.176 4.254 1.00 6.51 H new ATOM 0 HA LEU A 50 1.010 -7.371 3.831 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.319 -4.790 2.250 1.00 7.13 H new ATOM 0 HB3 LEU A 50 0.057 -5.991 2.058 1.00 7.13 H new ATOM 0 HG LEU A 50 0.392 -4.378 4.602 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.375 -2.887 3.710 1.00 9.11 H new ATOM 0 HD12 LEU A 50 0.104 -2.831 2.722 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.309 -3.752 2.156 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.915 -4.944 5.058 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -1.949 -5.979 3.610 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -0.860 -6.374 4.962 1.00 8.14 H new ATOM 813 N GLU A 51 2.012 -8.477 2.024 1.00 9.43 N ATOM 814 CA GLU A 51 2.450 -9.175 0.855 1.00 11.90 C ATOM 815 C GLU A 51 1.644 -8.981 -0.383 1.00 11.49 C ATOM 816 O GLU A 51 0.461 -8.645 -0.368 1.00 9.88 O ATOM 817 CB GLU A 51 2.589 -10.677 1.154 1.00 16.56 C ATOM 818 CG GLU A 51 1.332 -11.435 1.588 1.00 26.06 C ATOM 819 CD GLU A 51 1.612 -12.744 2.313 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.125 -13.723 1.707 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.366 -12.736 3.548 1.00 33.44 O ATOM 0 H GLU A 51 1.318 -8.997 2.561 1.00 9.43 H new ATOM 0 HA GLU A 51 3.413 -8.719 0.625 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.981 -11.162 0.260 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.339 -10.795 1.936 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.740 -10.792 2.239 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.725 -11.643 0.707 1.00 26.06 H new ATOM 828 N ASP A 52 2.410 -9.163 -1.474 1.00 12.71 N ATOM 829 CA ASP A 52 2.235 -8.746 -2.830 1.00 16.56 C ATOM 830 C ASP A 52 1.235 -9.496 -3.640 1.00 15.83 C ATOM 831 O ASP A 52 0.573 -8.850 -4.451 1.00 17.21 O ATOM 832 CB ASP A 52 3.635 -8.948 -3.434 1.00 21.05 C ATOM 833 CG ASP A 52 4.723 -8.441 -2.498 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.173 -7.270 -2.616 1.00 25.82 O ATOM 835 OD2 ASP A 52 5.257 -9.358 -1.819 1.00 28.37 O ATOM 0 H ASP A 52 3.283 -9.683 -1.383 1.00 12.71 H new ATOM 0 HA ASP A 52 1.839 -7.731 -2.843 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.795 -10.006 -3.640 1.00 21.05 H new ATOM 0 HB3 ASP A 52 3.700 -8.424 -4.388 1.00 21.05 H new ATOM 840 N GLY A 53 1.062 -10.792 -3.325 1.00 15.00 N ATOM 841 CA GLY A 53 0.091 -11.604 -3.991 1.00 11.77 C ATOM 842 C GLY A 53 -1.254 -11.729 -3.363 1.00 11.10 C ATOM 843 O GLY A 53 -1.899 -12.757 -3.567 1.00 11.25 O ATOM 0 H GLY A 53 1.597 -11.279 -2.606 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -0.044 -11.208 -4.997 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.507 -12.606 -4.096 1.00 11.77 H new ATOM 847 N ARG A 54 -1.759 -10.668 -2.709 1.00 8.53 N ATOM 848 CA ARG A 54 -2.951 -10.813 -1.933 1.00 9.05 C ATOM 849 C ARG A 54 -3.805 -9.607 -2.121 1.00 8.96 C ATOM 850 O ARG A 54 -3.251 -8.538 -2.371 1.00 11.60 O ATOM 851 CB ARG A 54 -2.662 -10.936 -0.428 1.00 7.97 C ATOM 852 CG ARG A 54 -3.848 -11.239 0.491 1.00 9.62 C ATOM 853 CD ARG A 54 -3.469 -11.697 1.901 1.00 12.20 C ATOM 854 NE ARG A 54 -4.753 -12.046 2.570 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.963 -12.523 3.832 1.00 22.08 C ATOM 856 NH1 ARG A 54 -3.984 -12.641 4.777 1.00 23.38 N ATOM 857 NH2 ARG A 54 -6.246 -12.800 4.204 1.00 25.50 N ATOM 0 H ARG A 54 -1.354 -9.732 -2.715 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.443 -11.724 -2.273 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -1.919 -11.721 -0.290 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -2.206 -10.004 -0.095 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -4.466 -10.345 0.569 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.461 -12.011 0.026 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -2.799 -12.556 1.867 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -2.947 -10.908 2.442 1.00 12.20 H new ATOM 0 HE ARG A 54 -5.593 -11.910 2.007 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.027 -12.364 4.557 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.210 -13.006 5.702 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -7.011 -12.649 3.547 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -6.440 -13.158 5.139 1.00 25.50 H new ATOM 871 N THR A 55 -5.146 -9.709 -2.099 1.00 9.05 N ATOM 872 CA THR A 55 -5.941 -8.567 -2.429 1.00 9.03 C ATOM 873 C THR A 55 -6.285 -7.697 -1.270 1.00 8.15 C ATOM 874 O THR A 55 -6.237 -8.095 -0.107 1.00 5.91 O ATOM 875 CB THR A 55 -7.208 -8.924 -3.149 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.066 -9.692 -2.319 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.891 -9.738 -4.415 1.00 11.71 C ATOM 0 H THR A 55 -5.667 -10.553 -1.861 1.00 9.05 H new ATOM 0 HA THR A 55 -5.289 -7.999 -3.093 1.00 9.03 H new ATOM 0 HB THR A 55 -7.707 -7.993 -3.419 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.808 -10.045 -2.853 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.819 -9.990 -4.927 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.259 -9.148 -5.078 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.369 -10.654 -4.137 1.00 11.71 H new ATOM 885 N LEU A 56 -6.737 -6.462 -1.554 1.00 6.91 N ATOM 886 CA LEU A 56 -7.384 -5.495 -0.722 1.00 8.29 C ATOM 887 C LEU A 56 -8.598 -6.074 -0.080 1.00 8.05 C ATOM 888 O LEU A 56 -8.777 -5.893 1.123 1.00 10.17 O ATOM 889 CB LEU A 56 -7.777 -4.327 -1.642 1.00 6.60 C ATOM 890 CG LEU A 56 -6.504 -3.666 -2.196 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.783 -3.022 -3.564 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.035 -2.538 -1.262 1.00 9.85 C ATOM 0 H LEU A 56 -6.631 -6.097 -2.500 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.722 -5.168 0.080 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.399 -4.688 -2.461 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.369 -3.597 -1.090 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.745 -4.444 -2.280 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.871 -2.559 -3.941 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.118 -3.787 -4.265 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.558 -2.263 -3.458 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.133 -2.080 -1.668 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.818 -1.785 -1.179 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.821 -2.948 -0.275 1.00 9.85 H new ATOM 904 N SER A 57 -9.477 -6.787 -0.807 1.00 8.92 N ATOM 905 CA SER A 57 -10.602 -7.500 -0.288 1.00 9.00 C ATOM 906 C SER A 57 -10.142 -8.510 0.706 1.00 9.44 C ATOM 907 O SER A 57 -10.700 -8.543 1.802 1.00 10.91 O ATOM 908 CB SER A 57 -11.248 -8.286 -1.442 1.00 10.32 C ATOM 909 OG SER A 57 -11.929 -7.412 -2.329 1.00 13.59 O ATOM 0 H SER A 57 -9.396 -6.870 -1.820 1.00 8.92 H new ATOM 0 HA SER A 57 -11.294 -6.793 0.169 1.00 9.00 H new ATOM 0 HB2 SER A 57 -10.481 -8.838 -1.986 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.946 -9.021 -1.041 1.00 10.32 H new ATOM 0 HG SER A 57 -11.276 -6.927 -2.876 1.00 13.59 H new ATOM 915 N ASP A 58 -9.177 -9.406 0.432 1.00 9.11 N ATOM 916 CA ASP A 58 -8.884 -10.519 1.281 1.00 7.91 C ATOM 917 C ASP A 58 -8.006 -10.085 2.404 1.00 9.12 C ATOM 918 O ASP A 58 -8.211 -10.573 3.514 1.00 8.61 O ATOM 919 CB ASP A 58 -8.298 -11.636 0.401 1.00 8.41 C ATOM 920 CG ASP A 58 -8.372 -12.982 1.106 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.425 -13.360 1.846 1.00 10.05 O ATOM 922 OD2 ASP A 58 -9.374 -13.705 0.857 1.00 11.70 O ATOM 0 H ASP A 58 -8.587 -9.356 -0.398 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.777 -10.919 1.762 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.843 -11.685 -0.542 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.261 -11.406 0.158 1.00 8.41 H new ATOM 927 N TYR A 59 -7.096 -9.108 2.236 1.00 7.97 N ATOM 928 CA TYR A 59 -6.528 -8.424 3.356 1.00 8.45 C ATOM 929 C TYR A 59 -7.355 -7.623 4.302 1.00 10.98 C ATOM 930 O TYR A 59 -7.072 -7.673 5.498 1.00 12.95 O ATOM 931 CB TYR A 59 -5.290 -7.674 2.836 1.00 7.94 C ATOM 932 CG TYR A 59 -3.974 -8.303 3.138 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.622 -8.672 4.415 1.00 6.98 C ATOM 934 CD2 TYR A 59 -2.924 -8.219 2.253 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.362 -9.119 4.736 1.00 6.52 C ATOM 936 CE2 TYR A 59 -1.637 -8.633 2.502 1.00 5.39 C ATOM 937 CZ TYR A 59 -1.390 -9.121 3.763 1.00 6.76 C ATOM 938 OH TYR A 59 -0.134 -9.683 4.077 1.00 7.63 O ATOM 0 H TYR A 59 -6.755 -8.793 1.328 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.313 -9.222 4.066 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.381 -7.568 1.755 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.295 -6.668 3.256 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.365 -8.608 5.197 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -3.128 -7.792 1.282 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.139 -9.463 5.735 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -0.864 -8.578 1.750 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.224 -10.655 4.166 1.00 7.63 H new ATOM 948 N ASN A 60 -8.411 -6.965 3.791 1.00 12.38 N ATOM 949 CA ASN A 60 -9.369 -6.182 4.508 1.00 13.94 C ATOM 950 C ASN A 60 -8.914 -4.765 4.574 1.00 14.16 C ATOM 951 O ASN A 60 -8.648 -4.216 5.643 1.00 14.26 O ATOM 952 CB ASN A 60 -9.893 -6.775 5.826 1.00 19.23 C ATOM 953 CG ASN A 60 -10.521 -8.091 5.391 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.560 -8.081 4.732 1.00 25.45 O ATOM 955 ND2 ASN A 60 -9.873 -9.179 5.887 1.00 24.09 N ATOM 0 H ASN A 60 -8.610 -6.984 2.791 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.291 -6.208 3.927 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.089 -6.931 6.545 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.622 -6.119 6.301 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -10.247 -10.114 5.724 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -9.013 -9.060 6.422 1.00 24.09 H new ATOM 962 N ILE A 61 -8.756 -4.201 3.363 1.00 11.08 N ATOM 963 CA ILE A 61 -8.323 -2.846 3.226 1.00 11.78 C ATOM 964 C ILE A 61 -9.510 -2.062 2.782 1.00 13.74 C ATOM 965 O ILE A 61 -9.976 -2.136 1.646 1.00 14.60 O ATOM 966 CB ILE A 61 -7.188 -2.660 2.262 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.017 -3.606 2.578 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.790 -1.186 2.084 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.036 -3.137 3.652 1.00 11.42 C ATOM 0 H ILE A 61 -8.928 -4.683 2.481 1.00 11.08 H new ATOM 0 HA ILE A 61 -7.933 -2.507 4.186 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.544 -2.957 1.275 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.428 -4.567 2.887 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -5.459 -3.779 1.658 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -5.965 -1.115 1.376 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.643 -0.622 1.705 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.480 -0.774 3.045 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.256 -3.887 3.785 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -4.584 -2.194 3.345 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.567 -2.995 4.593 1.00 11.42 H new ATOM 981 N GLN A 62 -10.086 -1.210 3.649 1.00 13.97 N ATOM 982 CA GLN A 62 -11.249 -0.461 3.289 1.00 15.52 C ATOM 983 C GLN A 62 -11.053 0.812 2.540 1.00 13.94 C ATOM 984 O GLN A 62 -9.958 1.325 2.315 1.00 12.15 O ATOM 985 CB GLN A 62 -12.236 -0.382 4.466 1.00 19.53 C ATOM 986 CG GLN A 62 -11.805 0.626 5.533 1.00 26.38 C ATOM 987 CD GLN A 62 -12.625 0.304 6.773 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.312 -0.701 6.947 1.00 33.23 O ATOM 989 NE2 GLN A 62 -12.468 1.178 7.804 1.00 32.71 N ATOM 0 H GLN A 62 -9.748 -1.040 4.596 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.716 -1.048 2.498 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.222 -0.108 4.090 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.332 -1.368 4.921 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -10.738 0.543 5.739 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.987 1.648 5.200 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -11.902 2.017 7.679 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -12.916 0.994 8.701 1.00 32.71 H new ATOM 998 N LYS A 63 -12.157 1.472 2.147 1.00 11.73 N ATOM 999 CA LYS A 63 -12.311 2.792 1.619 1.00 11.97 C ATOM 1000 C LYS A 63 -12.019 3.811 2.666 1.00 10.41 C ATOM 1001 O LYS A 63 -12.657 3.805 3.718 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.800 2.915 1.253 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.351 4.166 0.565 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.820 4.052 0.153 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.185 3.024 -0.920 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.643 3.017 -1.175 1.00 25.97 N ATOM 0 H LYS A 63 -13.064 1.011 2.211 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.639 2.953 0.776 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.040 2.068 0.610 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.365 2.785 2.176 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.237 5.017 1.236 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.751 4.376 -0.320 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.401 3.823 1.046 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.146 5.031 -0.197 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -15.652 3.252 -1.843 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.863 2.032 -0.603 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.864 2.311 -1.906 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.148 2.776 -0.298 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.943 3.958 -1.500 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.080 4.713 2.332 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.430 5.713 3.121 1.00 10.94 C ATOM 1022 C GLU A 64 -9.572 5.211 4.231 1.00 9.74 C ATOM 1023 O GLU A 64 -9.611 5.771 5.325 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.393 6.825 3.571 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.144 7.488 2.416 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.239 8.452 2.852 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.741 8.279 3.994 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.653 9.345 2.066 1.00 31.72 O ATOM 0 H GLU A 64 -10.732 4.740 1.374 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.713 6.158 2.431 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.116 6.407 4.271 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.829 7.586 4.111 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.429 8.026 1.794 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.587 6.711 1.793 1.00 24.16 H new ATOM 1035 N SER A 65 -8.838 4.114 3.972 1.00 6.85 N ATOM 1036 CA SER A 65 -7.851 3.618 4.881 1.00 6.90 C ATOM 1037 C SER A 65 -6.574 4.384 4.840 1.00 4.72 C ATOM 1038 O SER A 65 -6.326 5.116 3.884 1.00 3.91 O ATOM 1039 CB SER A 65 -7.376 2.189 4.565 1.00 7.28 C ATOM 1040 OG SER A 65 -8.428 1.235 4.566 1.00 10.56 O ATOM 0 H SER A 65 -8.931 3.563 3.119 1.00 6.85 H new ATOM 0 HA SER A 65 -8.374 3.692 5.835 1.00 6.90 H new ATOM 0 HB2 SER A 65 -6.890 2.182 3.590 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.625 1.893 5.298 1.00 7.28 H new ATOM 0 HG SER A 65 -8.943 1.315 3.736 1.00 10.56 H new ATOM 1046 N THR A 66 -5.730 4.179 5.868 1.00 4.48 N ATOM 1047 CA THR A 66 -4.381 4.640 5.966 1.00 3.80 C ATOM 1048 C THR A 66 -3.503 3.454 5.759 1.00 4.60 C ATOM 1049 O THR A 66 -3.765 2.355 6.246 1.00 5.33 O ATOM 1050 CB THR A 66 -4.024 5.253 7.288 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.079 6.120 7.676 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.696 6.005 7.096 1.00 3.40 C ATOM 0 H THR A 66 -6.015 3.650 6.692 1.00 4.48 H new ATOM 0 HA THR A 66 -4.252 5.425 5.221 1.00 3.80 H new ATOM 0 HB THR A 66 -3.897 4.510 8.076 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.865 6.530 8.540 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.400 6.467 8.038 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.924 5.305 6.777 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.821 6.777 6.337 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.388 3.562 5.015 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.384 2.551 4.894 1.00 3.85 C ATOM 1062 C LEU A 67 -0.069 3.178 5.209 1.00 3.80 C ATOM 1063 O LEU A 67 0.150 4.388 5.184 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.331 1.982 3.467 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.232 0.790 3.102 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.682 1.183 2.777 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.680 0.040 1.877 1.00 8.12 C ATOM 0 H LEU A 67 -2.176 4.398 4.470 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.616 1.733 5.577 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.568 2.795 2.780 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.300 1.687 3.269 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.233 0.162 3.993 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.255 0.289 2.530 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.129 1.672 3.642 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.692 1.867 1.928 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.334 -0.799 1.639 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.634 0.718 1.025 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.680 -0.332 2.098 1.00 8.12 H new ATOM 1079 N HIS A 68 0.932 2.381 5.624 1.00 2.94 N ATOM 1080 CA HIS A 68 2.202 2.896 6.032 1.00 4.17 C ATOM 1081 C HIS A 68 3.208 2.451 5.027 1.00 5.32 C ATOM 1082 O HIS A 68 3.482 1.263 4.871 1.00 7.70 O ATOM 1083 CB HIS A 68 2.622 2.460 7.446 1.00 5.57 C ATOM 1084 CG HIS A 68 3.840 3.086 8.057 1.00 9.95 C ATOM 1085 ND1 HIS A 68 4.461 4.280 7.752 1.00 13.74 N ATOM 1086 CD2 HIS A 68 4.452 2.581 9.162 1.00 12.79 C ATOM 1087 CE1 HIS A 68 5.442 4.432 8.681 1.00 14.75 C ATOM 1088 NE2 HIS A 68 5.502 3.406 9.510 1.00 16.30 N ATOM 0 H HIS A 68 0.859 1.365 5.677 1.00 2.94 H new ATOM 0 HA HIS A 68 2.133 3.983 6.079 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.782 2.649 8.114 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.778 1.381 7.427 1.00 5.57 H new ATOM 0 HD2 HIS A 68 4.163 1.680 9.683 1.00 12.79 H new ATOM 0 HE1 HIS A 68 6.095 5.291 8.735 1.00 14.75 H new ATOM 0 HE2 HIS A 68 6.183 3.255 10.254 1.00 16.30 H new ATOM 1096 N LEU A 69 3.878 3.365 4.303 1.00 5.29 N ATOM 1097 CA LEU A 69 5.009 3.064 3.481 1.00 3.97 C ATOM 1098 C LEU A 69 6.330 3.411 4.077 1.00 5.07 C ATOM 1099 O LEU A 69 6.600 4.563 4.412 1.00 4.34 O ATOM 1100 CB LEU A 69 4.851 3.996 2.268 1.00 6.08 C ATOM 1101 CG LEU A 69 5.811 3.688 1.106 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.920 2.202 0.728 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.545 4.480 -0.185 1.00 6.87 C ATOM 0 H LEU A 69 3.622 4.352 4.290 1.00 5.29 H new ATOM 0 HA LEU A 69 5.016 1.991 3.291 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.826 3.930 1.904 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.009 5.025 2.592 1.00 6.08 H new ATOM 0 HG LEU A 69 6.757 4.016 1.536 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.619 2.088 -0.100 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.278 1.634 1.586 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.940 1.830 0.429 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.273 4.193 -0.944 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.540 4.262 -0.545 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.634 5.547 0.018 1.00 6.87 H new ATOM 1115 N VAL A 70 7.208 2.403 4.224 1.00 4.29 N ATOM 1116 CA VAL A 70 8.551 2.407 4.717 1.00 6.26 C ATOM 1117 C VAL A 70 9.327 1.860 3.568 1.00 9.22 C ATOM 1118 O VAL A 70 8.839 1.136 2.703 1.00 9.36 O ATOM 1119 CB VAL A 70 8.901 1.809 6.047 1.00 8.69 C ATOM 1120 CG1 VAL A 70 7.926 2.452 7.048 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.842 0.276 6.155 1.00 8.54 C ATOM 0 H VAL A 70 6.933 1.457 3.959 1.00 4.29 H new ATOM 0 HA VAL A 70 8.796 3.425 5.020 1.00 6.26 H new ATOM 0 HB VAL A 70 9.953 2.018 6.240 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.121 2.063 8.047 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.064 3.533 7.047 1.00 9.76 H new ATOM 0 HG13 VAL A 70 6.901 2.216 6.760 1.00 9.76 H new ATOM 0 HG21 VAL A 70 9.117 -0.028 7.165 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.830 -0.066 5.935 1.00 8.54 H new ATOM 0 HG23 VAL A 70 9.537 -0.166 5.441 1.00 8.54 H new ATOM 1131 N LEU A 71 10.637 2.167 3.578 1.00 12.71 N ATOM 1132 CA LEU A 71 11.603 1.528 2.740 1.00 16.06 C ATOM 1133 C LEU A 71 11.772 0.073 3.015 1.00 18.09 C ATOM 1134 O LEU A 71 11.652 -0.394 4.146 1.00 19.26 O ATOM 1135 CB LEU A 71 12.951 2.265 2.802 1.00 17.10 C ATOM 1136 CG LEU A 71 14.238 1.562 2.337 1.00 19.37 C ATOM 1137 CD1 LEU A 71 14.370 1.609 0.805 1.00 19.57 C ATOM 1138 CD2 LEU A 71 15.292 2.450 3.018 1.00 17.51 C ATOM 0 H LEU A 71 11.036 2.881 4.188 1.00 12.71 H new ATOM 0 HA LEU A 71 11.210 1.590 1.725 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.849 3.176 2.212 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.105 2.571 3.837 1.00 17.10 H new ATOM 0 HG LEU A 71 14.303 0.503 2.586 1.00 19.37 H new ATOM 0 HD11 LEU A 71 15.288 1.105 0.503 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.515 1.108 0.351 1.00 19.57 H new ATOM 0 HD13 LEU A 71 14.400 2.647 0.474 1.00 19.57 H new ATOM 0 HD21 LEU A 71 16.289 2.077 2.782 1.00 17.51 H new ATOM 0 HD22 LEU A 71 15.193 3.474 2.658 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.143 2.429 4.098 1.00 17.51 H new