USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 479 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 60 HIS HE2 : A 60 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.621 X(o=-0.62,f=-0.5) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0.123 USER MOD Single : A 31 GLN : amide:sc= -0.199 K(o=-0.2,f=-1.6) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 MET CE :methyl 164:sc= -0.041 (180deg=-0.469) USER MOD Single : A 43 ASN : amide:sc= -1.72 K(o=-1.7,f=-0.35) USER MOD Single : A 54 THR OG1 : rot 80:sc= -4.99! USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.42! K(o=-1.4!,f=-0.52) USER MOD Single : A 62 ASN : amide:sc= -3.27! C(o=-3.3!,f=-3.7!) USER MOD Single : A 64 GLN : amide:sc= -3.04 K(o=-3,f=-3.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -10.890 -12.851 -2.592 1.00 0.00 N ATOM 2 CA ASP A 2 -10.892 -11.383 -2.820 1.00 0.00 C ATOM 3 C ASP A 2 -10.079 -10.659 -1.754 1.00 0.00 C ATOM 4 O ASP A 2 -9.829 -11.202 -0.678 1.00 0.00 O ATOM 5 CB ASP A 2 -12.339 -10.889 -2.807 1.00 0.00 C ATOM 6 CG ASP A 2 -13.052 -11.224 -1.511 1.00 0.00 C ATOM 7 OD1 ASP A 2 -12.650 -10.689 -0.457 1.00 0.00 O ATOM 8 OD2 ASP A 2 -14.012 -12.022 -1.551 1.00 0.00 O ATOM 0 HA ASP A 2 -10.431 -11.170 -3.785 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.353 -9.810 -2.958 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.880 -11.335 -3.642 1.00 0.00 H new ATOM 15 N LEU A 3 -9.667 -9.431 -2.057 1.00 0.00 N ATOM 16 CA LEU A 3 -8.883 -8.645 -1.114 1.00 0.00 C ATOM 17 C LEU A 3 -9.711 -7.518 -0.507 1.00 0.00 C ATOM 18 O LEU A 3 -10.481 -6.846 -1.191 1.00 0.00 O ATOM 19 CB LEU A 3 -7.631 -8.085 -1.783 1.00 0.00 C ATOM 20 CG LEU A 3 -6.339 -8.269 -0.980 1.00 0.00 C ATOM 21 CD1 LEU A 3 -6.340 -7.371 0.248 1.00 0.00 C ATOM 22 CD2 LEU A 3 -6.164 -9.725 -0.571 1.00 0.00 C ATOM 0 H LEU A 3 -9.862 -8.963 -2.942 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.577 -9.310 -0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.510 -8.564 -2.755 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.779 -7.021 -1.968 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.500 -7.986 -1.615 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.415 -7.516 0.805 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.417 -6.329 -0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.189 -7.624 0.883 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.241 -9.835 -0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.009 -10.034 0.045 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.117 -10.350 -1.463 1.00 0.00 H new ATOM 34 N LYS A 4 -9.546 -7.345 0.794 1.00 0.00 N ATOM 35 CA LYS A 4 -10.266 -6.326 1.556 1.00 0.00 C ATOM 36 C LYS A 4 -9.340 -5.210 2.035 1.00 0.00 C ATOM 37 O LYS A 4 -8.478 -5.441 2.882 1.00 0.00 O ATOM 38 CB LYS A 4 -10.967 -6.963 2.757 1.00 0.00 C ATOM 39 CG LYS A 4 -11.669 -8.272 2.431 1.00 0.00 C ATOM 40 CD LYS A 4 -11.037 -9.445 3.165 1.00 0.00 C ATOM 41 CE LYS A 4 -11.094 -9.255 4.672 1.00 0.00 C ATOM 42 NZ LYS A 4 -12.209 -10.027 5.288 1.00 0.00 N ATOM 0 H LYS A 4 -8.908 -7.907 1.358 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.006 -5.884 0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.233 -7.140 3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.697 -6.259 3.156 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.722 -8.198 2.702 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.628 -8.450 1.356 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.553 -10.366 2.894 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.999 -9.556 2.850 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.148 -9.569 5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.216 -8.196 4.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.213 -9.870 6.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.114 -9.710 4.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.079 -11.040 5.093 1.00 0.00 H new ATOM 56 N CYS A 5 -9.523 -3.996 1.517 1.00 0.00 N ATOM 57 CA CYS A 5 -8.692 -2.872 1.942 1.00 0.00 C ATOM 58 C CYS A 5 -8.840 -2.675 3.450 1.00 0.00 C ATOM 59 O CYS A 5 -9.954 -2.558 3.961 1.00 0.00 O ATOM 60 CB CYS A 5 -9.093 -1.591 1.199 1.00 0.00 C ATOM 61 SG CYS A 5 -7.940 -0.215 1.419 1.00 0.00 S ATOM 0 H CYS A 5 -10.227 -3.768 0.815 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.651 -3.090 1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.178 -1.813 0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -10.081 -1.281 1.540 1.00 0.00 H new ATOM 66 N LYS A 6 -7.716 -2.675 4.161 1.00 0.00 N ATOM 67 CA LYS A 6 -7.735 -2.534 5.615 1.00 0.00 C ATOM 68 C LYS A 6 -7.529 -1.090 6.061 1.00 0.00 C ATOM 69 O LYS A 6 -7.126 -0.842 7.198 1.00 0.00 O ATOM 70 CB LYS A 6 -6.664 -3.427 6.243 1.00 0.00 C ATOM 71 CG LYS A 6 -7.121 -4.120 7.517 1.00 0.00 C ATOM 72 CD LYS A 6 -6.745 -5.593 7.519 1.00 0.00 C ATOM 73 CE LYS A 6 -7.751 -6.425 6.741 1.00 0.00 C ATOM 74 NZ LYS A 6 -7.373 -7.865 6.707 1.00 0.00 N ATOM 0 H LYS A 6 -6.784 -2.771 3.757 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.723 -2.844 5.955 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.361 -4.182 5.517 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.783 -2.824 6.463 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.672 -3.628 8.380 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.202 -4.020 7.619 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.754 -5.717 7.083 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.689 -5.954 8.546 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.737 -6.319 7.194 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.826 -6.045 5.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.084 -8.398 6.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.444 -7.969 6.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.327 -8.235 7.678 1.00 0.00 H new ATOM 88 N TRP A 7 -7.815 -0.138 5.182 1.00 0.00 N ATOM 89 CA TRP A 7 -7.662 1.269 5.529 1.00 0.00 C ATOM 90 C TRP A 7 -8.895 1.764 6.280 1.00 0.00 C ATOM 91 O TRP A 7 -10.028 1.520 5.864 1.00 0.00 O ATOM 92 CB TRP A 7 -7.420 2.109 4.274 1.00 0.00 C ATOM 93 CG TRP A 7 -5.999 2.059 3.800 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.263 0.939 3.538 1.00 0.00 C ATOM 95 CD2 TRP A 7 -5.140 3.175 3.536 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.999 1.290 3.128 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.899 2.656 3.118 1.00 0.00 C ATOM 98 CE3 TRP A 7 -5.298 4.561 3.611 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.825 3.476 2.779 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -4.232 5.374 3.274 1.00 0.00 C ATOM 101 CH2 TRP A 7 -3.009 4.829 2.862 1.00 0.00 C ATOM 0 H TRP A 7 -8.150 -0.311 4.234 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.794 1.375 6.180 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -8.075 1.758 3.477 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.693 3.144 4.478 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.622 -0.075 3.638 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.256 0.639 2.873 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.237 4.990 3.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.881 3.058 2.462 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.344 6.447 3.329 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.195 5.490 2.605 1.00 0.00 H new ATOM 112 N LYS A 8 -8.667 2.443 7.400 1.00 0.00 N ATOM 113 CA LYS A 8 -9.756 2.953 8.227 1.00 0.00 C ATOM 114 C LYS A 8 -10.567 4.022 7.500 1.00 0.00 C ATOM 115 O LYS A 8 -11.797 4.019 7.549 1.00 0.00 O ATOM 116 CB LYS A 8 -9.202 3.525 9.532 1.00 0.00 C ATOM 117 CG LYS A 8 -10.190 3.478 10.687 1.00 0.00 C ATOM 118 CD LYS A 8 -9.863 4.521 11.745 1.00 0.00 C ATOM 119 CE LYS A 8 -9.774 3.902 13.131 1.00 0.00 C ATOM 120 NZ LYS A 8 -11.121 3.648 13.713 1.00 0.00 N ATOM 0 H LYS A 8 -7.735 2.653 7.757 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.421 2.117 8.445 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.305 2.971 9.810 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.899 4.559 9.366 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.199 3.645 10.310 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.178 2.485 11.137 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.917 5.005 11.500 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.628 5.297 11.741 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.220 2.965 13.075 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.213 4.565 13.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.017 3.226 14.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.641 4.546 13.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.647 2.995 13.098 1.00 0.00 H new ATOM 134 N GLU A 9 -9.875 4.940 6.836 1.00 0.00 N ATOM 135 CA GLU A 9 -10.540 6.018 6.113 1.00 0.00 C ATOM 136 C GLU A 9 -11.036 5.560 4.741 1.00 0.00 C ATOM 137 O GLU A 9 -11.601 6.352 3.987 1.00 0.00 O ATOM 138 CB GLU A 9 -9.590 7.207 5.951 1.00 0.00 C ATOM 139 CG GLU A 9 -10.253 8.554 6.191 1.00 0.00 C ATOM 140 CD GLU A 9 -9.390 9.490 7.014 1.00 0.00 C ATOM 141 OE1 GLU A 9 -8.164 9.263 7.080 1.00 0.00 O ATOM 142 OE2 GLU A 9 -9.941 10.450 7.593 1.00 0.00 O ATOM 0 H GLU A 9 -8.857 4.960 6.783 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.408 6.320 6.699 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.757 7.093 6.645 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.171 7.192 4.945 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.476 9.021 5.232 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -11.204 8.401 6.700 1.00 0.00 H new ATOM 149 N CYS A 10 -10.819 4.289 4.413 1.00 0.00 N ATOM 150 CA CYS A 10 -11.246 3.759 3.123 1.00 0.00 C ATOM 151 C CYS A 10 -12.421 2.791 3.271 1.00 0.00 C ATOM 152 O CYS A 10 -12.323 1.790 3.981 1.00 0.00 O ATOM 153 CB CYS A 10 -10.077 3.043 2.453 1.00 0.00 C ATOM 154 SG CYS A 10 -10.370 2.587 0.731 1.00 0.00 S ATOM 0 H CYS A 10 -10.354 3.612 5.018 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.576 4.597 2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.198 3.685 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.845 2.142 3.020 1.00 0.00 H new ATOM 159 N PRO A 11 -13.554 3.074 2.599 1.00 0.00 N ATOM 160 CA PRO A 11 -14.744 2.242 2.646 1.00 0.00 C ATOM 161 C PRO A 11 -14.887 1.353 1.411 1.00 0.00 C ATOM 162 O PRO A 11 -15.985 0.898 1.090 1.00 0.00 O ATOM 163 CB PRO A 11 -15.837 3.302 2.654 1.00 0.00 C ATOM 164 CG PRO A 11 -15.301 4.399 1.779 1.00 0.00 C ATOM 165 CD PRO A 11 -13.792 4.244 1.742 1.00 0.00 C ATOM 0 HA PRO A 11 -14.752 1.549 3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.776 2.907 2.266 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -16.035 3.661 3.664 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -15.720 4.330 0.775 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -15.578 5.377 2.174 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -13.429 4.081 0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -13.286 5.132 2.123 1.00 0.00 H new ATOM 173 N GLU A 12 -13.779 1.124 0.709 1.00 0.00 N ATOM 174 CA GLU A 12 -13.800 0.309 -0.502 1.00 0.00 C ATOM 175 C GLU A 12 -13.051 -1.007 -0.312 1.00 0.00 C ATOM 176 O GLU A 12 -12.025 -1.062 0.367 1.00 0.00 O ATOM 177 CB GLU A 12 -13.194 1.089 -1.672 1.00 0.00 C ATOM 178 CG GLU A 12 -14.044 1.051 -2.931 1.00 0.00 C ATOM 179 CD GLU A 12 -13.865 2.287 -3.791 1.00 0.00 C ATOM 180 OE1 GLU A 12 -14.172 2.219 -5.000 1.00 0.00 O ATOM 181 OE2 GLU A 12 -13.418 3.323 -3.256 1.00 0.00 O ATOM 0 H GLU A 12 -12.860 1.490 0.957 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.841 0.072 -0.721 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -13.051 2.127 -1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.208 0.683 -1.897 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.785 0.167 -3.513 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -15.094 0.954 -2.654 1.00 0.00 H new ATOM 188 N SER A 13 -13.574 -2.064 -0.927 1.00 0.00 N ATOM 189 CA SER A 13 -12.967 -3.387 -0.844 1.00 0.00 C ATOM 190 C SER A 13 -12.616 -3.905 -2.237 1.00 0.00 C ATOM 191 O SER A 13 -13.106 -3.389 -3.242 1.00 0.00 O ATOM 192 CB SER A 13 -13.913 -4.365 -0.145 1.00 0.00 C ATOM 193 OG SER A 13 -15.090 -4.569 -0.907 1.00 0.00 O ATOM 0 H SER A 13 -14.423 -2.028 -1.492 1.00 0.00 H new ATOM 0 HA SER A 13 -12.050 -3.306 -0.260 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.407 -5.318 0.010 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.176 -3.980 0.840 1.00 0.00 H new ATOM 0 HG SER A 13 -15.677 -5.199 -0.440 1.00 0.00 H new ATOM 199 N ALA A 14 -11.765 -4.924 -2.292 1.00 0.00 N ATOM 200 CA ALA A 14 -11.350 -5.506 -3.565 1.00 0.00 C ATOM 201 C ALA A 14 -11.925 -6.907 -3.744 1.00 0.00 C ATOM 202 O ALA A 14 -12.261 -7.581 -2.770 1.00 0.00 O ATOM 203 CB ALA A 14 -9.832 -5.540 -3.662 1.00 0.00 C ATOM 0 H ALA A 14 -11.349 -5.364 -1.471 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.740 -4.877 -4.366 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.538 -5.977 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.440 -4.525 -3.591 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.429 -6.142 -2.848 1.00 0.00 H new ATOM 209 N SER A 15 -12.044 -7.336 -4.998 1.00 0.00 N ATOM 210 CA SER A 15 -12.589 -8.654 -5.310 1.00 0.00 C ATOM 211 C SER A 15 -11.482 -9.694 -5.491 1.00 0.00 C ATOM 212 O SER A 15 -11.749 -10.896 -5.495 1.00 0.00 O ATOM 213 CB SER A 15 -13.446 -8.585 -6.575 1.00 0.00 C ATOM 214 OG SER A 15 -13.897 -7.263 -6.815 1.00 0.00 O ATOM 0 H SER A 15 -11.770 -6.790 -5.815 1.00 0.00 H new ATOM 0 HA SER A 15 -13.207 -8.963 -4.467 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.867 -8.936 -7.429 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.302 -9.252 -6.475 1.00 0.00 H new ATOM 0 HG SER A 15 -14.441 -7.246 -7.630 1.00 0.00 H new ATOM 220 N SER A 16 -10.244 -9.232 -5.648 1.00 0.00 N ATOM 221 CA SER A 16 -9.110 -10.135 -5.832 1.00 0.00 C ATOM 222 C SER A 16 -7.875 -9.628 -5.092 1.00 0.00 C ATOM 223 O SER A 16 -7.699 -8.424 -4.912 1.00 0.00 O ATOM 224 CB SER A 16 -8.796 -10.292 -7.321 1.00 0.00 C ATOM 225 OG SER A 16 -7.869 -11.341 -7.538 1.00 0.00 O ATOM 0 H SER A 16 -10.001 -8.241 -5.652 1.00 0.00 H new ATOM 0 HA SER A 16 -9.383 -11.105 -5.417 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.715 -10.495 -7.870 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.391 -9.358 -7.711 1.00 0.00 H new ATOM 0 HG SER A 16 -7.686 -11.423 -8.497 1.00 0.00 H new ATOM 231 N LEU A 17 -7.014 -10.555 -4.674 1.00 0.00 N ATOM 232 CA LEU A 17 -5.787 -10.200 -3.962 1.00 0.00 C ATOM 233 C LEU A 17 -5.014 -9.133 -4.732 1.00 0.00 C ATOM 234 O LEU A 17 -4.396 -8.245 -4.143 1.00 0.00 O ATOM 235 CB LEU A 17 -4.917 -11.449 -3.758 1.00 0.00 C ATOM 236 CG LEU A 17 -3.431 -11.190 -3.485 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.239 -10.575 -2.108 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.636 -12.481 -3.609 1.00 0.00 C ATOM 0 H LEU A 17 -7.143 -11.557 -4.816 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.053 -9.794 -2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.326 -12.021 -2.925 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.000 -12.075 -4.646 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.062 -10.484 -4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.178 -10.399 -1.933 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.778 -9.629 -2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.624 -11.256 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.583 -12.280 -3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.008 -13.208 -2.887 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.747 -12.881 -4.617 1.00 0.00 H new ATOM 250 N PHE A 18 -5.064 -9.232 -6.052 1.00 0.00 N ATOM 251 CA PHE A 18 -4.384 -8.290 -6.927 1.00 0.00 C ATOM 252 C PHE A 18 -5.054 -6.919 -6.891 1.00 0.00 C ATOM 253 O PHE A 18 -4.392 -5.892 -7.040 1.00 0.00 O ATOM 254 CB PHE A 18 -4.358 -8.821 -8.360 1.00 0.00 C ATOM 255 CG PHE A 18 -3.146 -9.653 -8.669 1.00 0.00 C ATOM 256 CD1 PHE A 18 -3.169 -11.027 -8.488 1.00 0.00 C ATOM 257 CD2 PHE A 18 -1.985 -9.062 -9.140 1.00 0.00 C ATOM 258 CE1 PHE A 18 -2.055 -11.795 -8.770 1.00 0.00 C ATOM 259 CE2 PHE A 18 -0.869 -9.825 -9.424 1.00 0.00 C ATOM 260 CZ PHE A 18 -0.904 -11.193 -9.239 1.00 0.00 C ATOM 0 H PHE A 18 -5.575 -9.965 -6.545 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.361 -8.179 -6.568 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.253 -9.418 -8.534 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.397 -7.979 -9.052 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.067 -11.503 -8.123 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.952 -7.993 -9.287 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.085 -12.865 -8.624 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.030 -9.352 -9.790 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.033 -11.791 -9.461 1.00 0.00 H new ATOM 270 N ASP A 19 -6.375 -6.911 -6.730 1.00 0.00 N ATOM 271 CA ASP A 19 -7.132 -5.664 -6.721 1.00 0.00 C ATOM 272 C ASP A 19 -6.664 -4.708 -5.625 1.00 0.00 C ATOM 273 O ASP A 19 -6.507 -3.514 -5.882 1.00 0.00 O ATOM 274 CB ASP A 19 -8.626 -5.949 -6.561 1.00 0.00 C ATOM 275 CG ASP A 19 -9.338 -6.071 -7.894 1.00 0.00 C ATOM 276 OD1 ASP A 19 -9.187 -5.158 -8.733 1.00 0.00 O ATOM 277 OD2 ASP A 19 -10.045 -7.080 -8.099 1.00 0.00 O ATOM 0 H ASP A 19 -6.941 -7.751 -6.605 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.954 -5.176 -7.679 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.758 -6.872 -5.996 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.085 -5.150 -5.979 1.00 0.00 H new ATOM 282 N LEU A 20 -6.432 -5.206 -4.408 1.00 0.00 N ATOM 283 CA LEU A 20 -5.978 -4.328 -3.337 1.00 0.00 C ATOM 284 C LEU A 20 -4.670 -3.646 -3.720 1.00 0.00 C ATOM 285 O LEU A 20 -4.477 -2.465 -3.451 1.00 0.00 O ATOM 286 CB LEU A 20 -5.796 -5.098 -2.030 1.00 0.00 C ATOM 287 CG LEU A 20 -6.393 -4.411 -0.801 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.814 -3.014 -0.638 1.00 0.00 C ATOM 289 CD2 LEU A 20 -7.908 -4.351 -0.915 1.00 0.00 C ATOM 0 H LEU A 20 -6.548 -6.185 -4.147 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.745 -3.569 -3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.251 -6.083 -2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.731 -5.255 -1.861 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.135 -4.994 0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.250 -2.540 0.241 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.733 -3.080 -0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.044 -2.419 -1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.320 -3.860 -0.034 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.184 -3.788 -1.807 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.308 -5.362 -0.987 1.00 0.00 H new ATOM 301 N GLN A 21 -3.774 -4.395 -4.351 1.00 0.00 N ATOM 302 CA GLN A 21 -2.486 -3.852 -4.766 1.00 0.00 C ATOM 303 C GLN A 21 -2.664 -2.686 -5.731 1.00 0.00 C ATOM 304 O GLN A 21 -2.063 -1.628 -5.556 1.00 0.00 O ATOM 305 CB GLN A 21 -1.643 -4.941 -5.427 1.00 0.00 C ATOM 306 CG GLN A 21 -0.187 -4.554 -5.614 1.00 0.00 C ATOM 307 CD GLN A 21 0.757 -5.726 -5.422 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.511 -6.084 -6.326 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.720 -6.331 -4.239 1.00 0.00 N ATOM 0 H GLN A 21 -3.915 -5.378 -4.586 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.975 -3.487 -3.875 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.695 -5.846 -4.822 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.074 -5.182 -6.399 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.050 -4.142 -6.614 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.069 -3.766 -4.906 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.079 -6.001 -3.517 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.333 -7.125 -4.053 1.00 0.00 H new ATOM 318 N ARG A 22 -3.494 -2.882 -6.748 1.00 0.00 N ATOM 319 CA ARG A 22 -3.745 -1.840 -7.735 1.00 0.00 C ATOM 320 C ARG A 22 -4.533 -0.694 -7.115 1.00 0.00 C ATOM 321 O ARG A 22 -4.288 0.476 -7.409 1.00 0.00 O ATOM 322 CB ARG A 22 -4.506 -2.411 -8.933 1.00 0.00 C ATOM 323 CG ARG A 22 -3.674 -3.349 -9.791 1.00 0.00 C ATOM 324 CD ARG A 22 -4.098 -3.298 -11.251 1.00 0.00 C ATOM 325 NE ARG A 22 -3.481 -2.180 -11.962 1.00 0.00 N ATOM 326 CZ ARG A 22 -4.079 -1.008 -12.176 1.00 0.00 C ATOM 327 NH1 ARG A 22 -5.314 -0.788 -11.742 1.00 0.00 N ATOM 328 NH2 ARG A 22 -3.436 -0.050 -12.829 1.00 0.00 N ATOM 0 H ARG A 22 -4.003 -3.751 -6.911 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.784 -1.457 -8.079 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.385 -2.945 -8.573 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.864 -1.588 -9.551 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.621 -3.081 -9.708 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.774 -4.368 -9.418 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.826 -4.233 -11.740 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.183 -3.211 -11.311 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.533 -2.304 -12.317 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.816 -1.520 -11.239 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.761 0.113 -11.912 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.487 -0.211 -13.166 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.891 0.848 -12.995 1.00 0.00 H new ATOM 342 N HIS A 23 -5.480 -1.041 -6.254 1.00 0.00 N ATOM 343 CA HIS A 23 -6.310 -0.049 -5.586 1.00 0.00 C ATOM 344 C HIS A 23 -5.494 0.759 -4.578 1.00 0.00 C ATOM 345 O HIS A 23 -5.581 1.984 -4.540 1.00 0.00 O ATOM 346 CB HIS A 23 -7.489 -0.745 -4.889 1.00 0.00 C ATOM 347 CG HIS A 23 -8.079 0.026 -3.748 1.00 0.00 C ATOM 348 ND1 HIS A 23 -9.273 0.712 -3.838 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.636 0.211 -2.483 1.00 0.00 C ATOM 350 CE1 HIS A 23 -9.536 1.286 -2.678 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.559 0.996 -1.839 1.00 0.00 N ATOM 0 H HIS A 23 -5.693 -2.006 -6.001 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.695 0.644 -6.334 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.270 -0.934 -5.626 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.156 -1.716 -4.521 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.860 0.767 -4.670 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.725 -0.185 -2.059 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.403 1.890 -2.454 1.00 0.00 H new ATOM 359 N LEU A 24 -4.714 0.066 -3.758 1.00 0.00 N ATOM 360 CA LEU A 24 -3.901 0.725 -2.742 1.00 0.00 C ATOM 361 C LEU A 24 -2.759 1.527 -3.355 1.00 0.00 C ATOM 362 O LEU A 24 -2.471 2.639 -2.916 1.00 0.00 O ATOM 363 CB LEU A 24 -3.345 -0.302 -1.748 1.00 0.00 C ATOM 364 CG LEU A 24 -3.592 0.023 -0.273 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.581 -1.246 0.567 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.554 1.014 0.237 1.00 0.00 C ATOM 0 H LEU A 24 -4.627 -0.950 -3.776 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.551 1.423 -2.214 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.786 -1.274 -1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.271 -0.396 -1.909 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.577 0.481 -0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.758 -0.992 1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.364 -1.919 0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.612 -1.737 0.472 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.746 1.233 1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.558 0.584 0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.615 1.935 -0.343 1.00 0.00 H new ATOM 378 N LEU A 25 -2.094 0.958 -4.353 1.00 0.00 N ATOM 379 CA LEU A 25 -0.972 1.641 -4.984 1.00 0.00 C ATOM 380 C LEU A 25 -1.415 2.893 -5.735 1.00 0.00 C ATOM 381 O LEU A 25 -0.787 3.944 -5.626 1.00 0.00 O ATOM 382 CB LEU A 25 -0.243 0.697 -5.944 1.00 0.00 C ATOM 383 CG LEU A 25 1.249 0.965 -6.086 1.00 0.00 C ATOM 384 CD1 LEU A 25 1.939 0.710 -4.761 1.00 0.00 C ATOM 385 CD2 LEU A 25 1.848 0.097 -7.183 1.00 0.00 C ATOM 0 H LEU A 25 -2.308 0.038 -4.739 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.294 1.948 -4.188 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.384 -0.328 -5.601 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.707 0.771 -6.927 1.00 0.00 H new ATOM 0 HG LEU A 25 1.398 2.007 -6.367 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.007 0.902 -4.864 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.523 1.371 -4.001 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.784 -0.327 -4.464 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.915 0.304 -7.269 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.701 -0.954 -6.936 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.358 0.319 -8.131 1.00 0.00 H new ATOM 397 N LYS A 26 -2.490 2.778 -6.504 1.00 0.00 N ATOM 398 CA LYS A 26 -2.995 3.910 -7.276 1.00 0.00 C ATOM 399 C LYS A 26 -3.792 4.891 -6.422 1.00 0.00 C ATOM 400 O LYS A 26 -3.688 6.106 -6.593 1.00 0.00 O ATOM 401 CB LYS A 26 -3.875 3.410 -8.421 1.00 0.00 C ATOM 402 CG LYS A 26 -3.261 2.266 -9.209 1.00 0.00 C ATOM 403 CD LYS A 26 -2.734 2.733 -10.557 1.00 0.00 C ATOM 404 CE LYS A 26 -1.225 2.919 -10.535 1.00 0.00 C ATOM 405 NZ LYS A 26 -0.539 2.004 -11.489 1.00 0.00 N ATOM 0 H LYS A 26 -3.028 1.918 -6.611 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.127 4.440 -7.667 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.834 3.087 -8.016 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.079 4.239 -9.099 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.448 1.823 -8.634 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.007 1.486 -9.360 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.000 2.006 -11.324 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.213 3.673 -10.829 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.983 3.952 -10.785 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.852 2.739 -9.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.488 2.162 -11.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.749 1.017 -11.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.876 2.193 -12.455 1.00 0.00 H new ATOM 419 N ASP A 27 -4.619 4.354 -5.534 1.00 0.00 N ATOM 420 CA ASP A 27 -5.475 5.180 -4.685 1.00 0.00 C ATOM 421 C ASP A 27 -4.768 5.695 -3.434 1.00 0.00 C ATOM 422 O ASP A 27 -4.911 6.863 -3.071 1.00 0.00 O ATOM 423 CB ASP A 27 -6.719 4.389 -4.281 1.00 0.00 C ATOM 424 CG ASP A 27 -7.855 5.285 -3.830 1.00 0.00 C ATOM 425 OD1 ASP A 27 -8.973 5.143 -4.370 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.628 6.129 -2.938 1.00 0.00 O ATOM 0 H ASP A 27 -4.717 3.350 -5.381 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.751 6.054 -5.275 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.051 3.784 -5.125 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.462 3.700 -3.476 1.00 0.00 H new ATOM 431 N HIS A 28 -4.041 4.818 -2.755 1.00 0.00 N ATOM 432 CA HIS A 28 -3.361 5.196 -1.519 1.00 0.00 C ATOM 433 C HIS A 28 -1.881 5.518 -1.731 1.00 0.00 C ATOM 434 O HIS A 28 -1.156 5.753 -0.764 1.00 0.00 O ATOM 435 CB HIS A 28 -3.503 4.085 -0.477 1.00 0.00 C ATOM 436 CG HIS A 28 -4.923 3.775 -0.105 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.690 4.593 0.698 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.707 2.713 -0.410 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.881 4.044 0.873 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.913 2.902 0.209 1.00 0.00 N ATOM 0 H HIS A 28 -3.906 3.846 -3.035 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.842 6.107 -1.162 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -3.033 3.179 -0.860 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.957 4.372 0.422 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.386 5.482 1.095 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.431 1.872 -1.028 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.689 4.458 1.458 1.00 0.00 H new ATOM 448 N VAL A 29 -1.426 5.534 -2.980 1.00 0.00 N ATOM 449 CA VAL A 29 -0.026 5.834 -3.259 1.00 0.00 C ATOM 450 C VAL A 29 0.122 6.721 -4.489 1.00 0.00 C ATOM 451 O VAL A 29 -0.282 6.356 -5.593 1.00 0.00 O ATOM 452 CB VAL A 29 0.811 4.540 -3.420 1.00 0.00 C ATOM 453 CG1 VAL A 29 1.777 4.622 -4.598 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.572 4.254 -2.137 1.00 0.00 C ATOM 0 H VAL A 29 -1.997 5.346 -3.804 1.00 0.00 H new ATOM 0 HA VAL A 29 0.359 6.382 -2.399 1.00 0.00 H new ATOM 0 HB VAL A 29 0.119 3.724 -3.626 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.342 3.692 -4.671 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.215 4.779 -5.519 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.465 5.454 -4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.158 3.343 -2.257 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.238 5.088 -1.916 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.866 4.126 -1.316 1.00 0.00 H new ATOM 464 N SER A 30 0.715 7.889 -4.282 1.00 0.00 N ATOM 465 CA SER A 30 0.938 8.840 -5.358 1.00 0.00 C ATOM 466 C SER A 30 2.065 8.370 -6.274 1.00 0.00 C ATOM 467 O SER A 30 2.108 8.723 -7.452 1.00 0.00 O ATOM 468 CB SER A 30 1.271 10.211 -4.776 1.00 0.00 C ATOM 469 OG SER A 30 1.820 10.093 -3.475 1.00 0.00 O ATOM 0 H SER A 30 1.052 8.200 -3.371 1.00 0.00 H new ATOM 0 HA SER A 30 0.026 8.913 -5.950 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.978 10.724 -5.427 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.370 10.823 -4.740 1.00 0.00 H new ATOM 0 HG SER A 30 2.026 10.985 -3.125 1.00 0.00 H new ATOM 475 N GLN A 31 2.977 7.573 -5.718 1.00 0.00 N ATOM 476 CA GLN A 31 4.115 7.044 -6.470 1.00 0.00 C ATOM 477 C GLN A 31 4.773 8.124 -7.325 1.00 0.00 C ATOM 478 O GLN A 31 4.580 8.174 -8.539 1.00 0.00 O ATOM 479 CB GLN A 31 3.682 5.865 -7.349 1.00 0.00 C ATOM 480 CG GLN A 31 2.478 6.159 -8.230 1.00 0.00 C ATOM 481 CD GLN A 31 2.165 5.023 -9.184 1.00 0.00 C ATOM 482 OE1 GLN A 31 1.035 4.536 -9.237 1.00 0.00 O ATOM 483 NE2 GLN A 31 3.166 4.595 -9.943 1.00 0.00 N ATOM 0 H GLN A 31 2.949 7.278 -4.742 1.00 0.00 H new ATOM 0 HA GLN A 31 4.850 6.693 -5.746 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.519 5.571 -7.982 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.451 5.013 -6.709 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.609 6.350 -7.600 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.664 7.068 -8.802 1.00 0.00 H new ATOM 0 HE21 GLN A 31 4.086 5.028 -9.865 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.015 3.833 -10.604 1.00 0.00 H new ATOM 492 N ASP A 32 5.555 8.984 -6.679 1.00 0.00 N ATOM 493 CA ASP A 32 6.247 10.062 -7.377 1.00 0.00 C ATOM 494 C ASP A 32 7.594 9.585 -7.911 1.00 0.00 C ATOM 495 O ASP A 32 8.009 9.966 -9.006 1.00 0.00 O ATOM 496 CB ASP A 32 6.448 11.256 -6.441 1.00 0.00 C ATOM 497 CG ASP A 32 6.222 12.582 -7.141 1.00 0.00 C ATOM 498 OD1 ASP A 32 5.051 13.002 -7.253 1.00 0.00 O ATOM 499 OD2 ASP A 32 7.216 13.200 -7.577 1.00 0.00 O ATOM 0 H ASP A 32 5.725 8.955 -5.674 1.00 0.00 H new ATOM 0 HA ASP A 32 5.631 10.372 -8.221 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.763 11.172 -5.597 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.459 11.230 -6.035 1.00 0.00 H new ATOM 504 N PHE A 33 8.271 8.748 -7.131 1.00 0.00 N ATOM 505 CA PHE A 33 9.571 8.216 -7.524 1.00 0.00 C ATOM 506 C PHE A 33 10.594 9.336 -7.691 1.00 0.00 C ATOM 507 O PHE A 33 10.300 10.502 -7.427 1.00 0.00 O ATOM 508 CB PHE A 33 9.448 7.424 -8.828 1.00 0.00 C ATOM 509 CG PHE A 33 9.126 5.971 -8.619 1.00 0.00 C ATOM 510 CD1 PHE A 33 9.816 5.223 -7.679 1.00 0.00 C ATOM 511 CD2 PHE A 33 8.132 5.355 -9.363 1.00 0.00 C ATOM 512 CE1 PHE A 33 9.521 3.887 -7.485 1.00 0.00 C ATOM 513 CE2 PHE A 33 7.833 4.019 -9.173 1.00 0.00 C ATOM 514 CZ PHE A 33 8.529 3.284 -8.233 1.00 0.00 C ATOM 0 H PHE A 33 7.940 8.423 -6.222 1.00 0.00 H new ATOM 0 HA PHE A 33 9.916 7.551 -6.732 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.671 7.875 -9.446 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.383 7.505 -9.382 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.593 5.689 -7.091 1.00 0.00 H new ATOM 0 HD2 PHE A 33 7.585 5.925 -10.099 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.066 3.315 -6.749 1.00 0.00 H new ATOM 0 HE2 PHE A 33 7.056 3.550 -9.759 1.00 0.00 H new ATOM 0 HZ PHE A 33 8.298 2.240 -8.083 1.00 0.00 H new ATOM 524 N LYS A 34 11.795 8.973 -8.132 1.00 0.00 N ATOM 525 CA LYS A 34 12.865 9.945 -8.337 1.00 0.00 C ATOM 526 C LYS A 34 13.328 10.537 -7.009 1.00 0.00 C ATOM 527 O LYS A 34 13.591 11.736 -6.910 1.00 0.00 O ATOM 528 CB LYS A 34 12.401 11.061 -9.277 1.00 0.00 C ATOM 529 CG LYS A 34 13.423 11.424 -10.341 1.00 0.00 C ATOM 530 CD LYS A 34 14.590 12.201 -9.753 1.00 0.00 C ATOM 531 CE LYS A 34 14.207 13.641 -9.450 1.00 0.00 C ATOM 532 NZ LYS A 34 15.273 14.597 -9.859 1.00 0.00 N ATOM 0 H LYS A 34 12.052 8.011 -8.355 1.00 0.00 H new ATOM 0 HA LYS A 34 13.708 9.426 -8.794 1.00 0.00 H new ATOM 0 HB2 LYS A 34 11.476 10.753 -9.764 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.171 11.949 -8.688 1.00 0.00 H new ATOM 0 HG2 LYS A 34 13.793 10.515 -10.817 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.944 12.019 -11.119 1.00 0.00 H new ATOM 0 HD2 LYS A 34 14.929 11.714 -8.839 1.00 0.00 H new ATOM 0 HD3 LYS A 34 15.427 12.186 -10.451 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.280 13.887 -9.969 1.00 0.00 H new ATOM 0 HE3 LYS A 34 14.013 13.748 -8.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.973 15.568 -9.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 16.151 14.379 -9.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.441 14.513 -10.882 1.00 0.00 H new ATOM 546 N HIS A 35 13.426 9.689 -5.990 1.00 0.00 N ATOM 547 CA HIS A 35 13.859 10.130 -4.669 1.00 0.00 C ATOM 548 C HIS A 35 15.356 9.886 -4.478 1.00 0.00 C ATOM 549 O HIS A 35 15.858 8.804 -4.784 1.00 0.00 O ATOM 550 CB HIS A 35 13.070 9.399 -3.581 1.00 0.00 C ATOM 551 CG HIS A 35 11.597 9.662 -3.631 1.00 0.00 C ATOM 552 ND1 HIS A 35 11.051 10.919 -3.474 1.00 0.00 N ATOM 553 CD2 HIS A 35 10.553 8.821 -3.822 1.00 0.00 C ATOM 554 CE1 HIS A 35 9.735 10.840 -3.566 1.00 0.00 C ATOM 555 NE2 HIS A 35 9.408 9.579 -3.778 1.00 0.00 N ATOM 0 H HIS A 35 13.212 8.694 -6.054 1.00 0.00 H new ATOM 0 HA HIS A 35 13.669 11.200 -4.590 1.00 0.00 H new ATOM 0 HB2 HIS A 35 13.243 8.327 -3.676 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.451 9.698 -2.604 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.610 7.754 -3.979 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.045 11.666 -3.482 1.00 0.00 H new ATOM 0 HE2 HIS A 35 8.458 9.224 -3.891 1.00 0.00 H new ATOM 564 N PRO A 36 16.095 10.889 -3.968 1.00 0.00 N ATOM 565 CA PRO A 36 17.539 10.766 -3.742 1.00 0.00 C ATOM 566 C PRO A 36 17.889 9.552 -2.889 1.00 0.00 C ATOM 567 O PRO A 36 18.771 8.768 -3.238 1.00 0.00 O ATOM 568 CB PRO A 36 17.900 12.058 -3.003 1.00 0.00 C ATOM 569 CG PRO A 36 16.838 13.027 -3.389 1.00 0.00 C ATOM 570 CD PRO A 36 15.586 12.216 -3.573 1.00 0.00 C ATOM 0 HA PRO A 36 18.085 10.628 -4.675 1.00 0.00 H new ATOM 0 HB2 PRO A 36 17.921 11.904 -1.924 1.00 0.00 H new ATOM 0 HB3 PRO A 36 18.887 12.417 -3.293 1.00 0.00 H new ATOM 0 HG2 PRO A 36 16.702 13.785 -2.618 1.00 0.00 H new ATOM 0 HG3 PRO A 36 17.102 13.551 -4.308 1.00 0.00 H new ATOM 0 HD2 PRO A 36 15.001 12.165 -2.655 1.00 0.00 H new ATOM 0 HD3 PRO A 36 14.939 12.643 -4.339 1.00 0.00 H new ATOM 578 N MET A 37 17.191 9.403 -1.768 1.00 0.00 N ATOM 579 CA MET A 37 17.426 8.285 -0.863 1.00 0.00 C ATOM 580 C MET A 37 16.416 8.295 0.281 1.00 0.00 C ATOM 581 O MET A 37 16.782 8.154 1.449 1.00 0.00 O ATOM 582 CB MET A 37 18.850 8.344 -0.306 1.00 0.00 C ATOM 583 CG MET A 37 19.134 9.594 0.510 1.00 0.00 C ATOM 584 SD MET A 37 20.599 9.429 1.547 1.00 0.00 S ATOM 585 CE MET A 37 21.766 8.738 0.378 1.00 0.00 C ATOM 0 H MET A 37 16.457 10.043 -1.465 1.00 0.00 H new ATOM 0 HA MET A 37 17.303 7.359 -1.425 1.00 0.00 H new ATOM 0 HB2 MET A 37 19.024 7.467 0.317 1.00 0.00 H new ATOM 0 HB3 MET A 37 19.557 8.292 -1.134 1.00 0.00 H new ATOM 0 HG2 MET A 37 19.264 10.441 -0.164 1.00 0.00 H new ATOM 0 HG3 MET A 37 18.272 9.816 1.139 1.00 0.00 H new ATOM 0 HE1 MET A 37 22.778 8.840 0.770 1.00 0.00 H new ATOM 0 HE2 MET A 37 21.542 7.683 0.221 1.00 0.00 H new ATOM 0 HE3 MET A 37 21.689 9.270 -0.570 1.00 0.00 H new ATOM 595 N GLU A 38 15.143 8.465 -0.062 1.00 0.00 N ATOM 596 CA GLU A 38 14.079 8.496 0.935 1.00 0.00 C ATOM 597 C GLU A 38 13.164 7.280 0.798 1.00 0.00 C ATOM 598 O GLU A 38 12.210 7.297 0.020 1.00 0.00 O ATOM 599 CB GLU A 38 13.261 9.781 0.795 1.00 0.00 C ATOM 600 CG GLU A 38 12.154 9.913 1.829 1.00 0.00 C ATOM 601 CD GLU A 38 12.048 11.316 2.394 1.00 0.00 C ATOM 602 OE1 GLU A 38 12.808 11.638 3.331 1.00 0.00 O ATOM 603 OE2 GLU A 38 11.204 12.092 1.899 1.00 0.00 O ATOM 0 H GLU A 38 14.823 8.583 -1.023 1.00 0.00 H new ATOM 0 HA GLU A 38 14.540 8.470 1.922 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.929 10.638 0.879 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.822 9.815 -0.202 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.203 9.635 1.375 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.336 9.211 2.642 1.00 0.00 H new ATOM 610 N PRO A 39 13.443 6.205 1.556 1.00 0.00 N ATOM 611 CA PRO A 39 12.637 4.980 1.515 1.00 0.00 C ATOM 612 C PRO A 39 11.164 5.250 1.803 1.00 0.00 C ATOM 613 O PRO A 39 10.821 6.227 2.470 1.00 0.00 O ATOM 614 CB PRO A 39 13.245 4.108 2.617 1.00 0.00 C ATOM 615 CG PRO A 39 14.630 4.625 2.794 1.00 0.00 C ATOM 616 CD PRO A 39 14.560 6.098 2.512 1.00 0.00 C ATOM 0 HA PRO A 39 12.657 4.514 0.530 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.673 4.185 3.542 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.249 3.056 2.331 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.990 4.438 3.806 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.322 4.130 2.113 1.00 0.00 H new ATOM 0 HD2 PRO A 39 14.371 6.673 3.418 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.491 6.471 2.086 1.00 0.00 H new ATOM 624 N LEU A 40 10.297 4.381 1.296 1.00 0.00 N ATOM 625 CA LEU A 40 8.860 4.528 1.498 1.00 0.00 C ATOM 626 C LEU A 40 8.407 3.766 2.742 1.00 0.00 C ATOM 627 O LEU A 40 8.998 2.751 3.111 1.00 0.00 O ATOM 628 CB LEU A 40 8.102 4.037 0.263 1.00 0.00 C ATOM 629 CG LEU A 40 7.039 5.000 -0.272 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.678 6.306 -0.720 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.271 4.362 -1.420 1.00 0.00 C ATOM 0 H LEU A 40 10.564 3.567 0.742 1.00 0.00 H new ATOM 0 HA LEU A 40 8.638 5.585 1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.822 3.838 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.622 3.088 0.504 1.00 0.00 H new ATOM 0 HG LEU A 40 6.337 5.219 0.533 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.907 6.978 -1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.184 6.772 0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 40 8.402 6.105 -1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.520 5.061 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.961 4.114 -2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 40 5.781 3.454 -1.070 1.00 0.00 H new ATOM 643 N ALA A 41 7.368 4.277 3.397 1.00 0.00 N ATOM 644 CA ALA A 41 6.847 3.663 4.614 1.00 0.00 C ATOM 645 C ALA A 41 5.349 3.387 4.522 1.00 0.00 C ATOM 646 O ALA A 41 4.620 4.083 3.815 1.00 0.00 O ATOM 647 CB ALA A 41 7.145 4.547 5.816 1.00 0.00 C ATOM 0 H ALA A 41 6.869 5.117 3.104 1.00 0.00 H new ATOM 0 HA ALA A 41 7.348 2.703 4.736 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.752 4.079 6.718 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.223 4.676 5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.674 5.520 5.677 1.00 0.00 H new ATOM 653 N CYS A 42 4.897 2.369 5.253 1.00 0.00 N ATOM 654 CA CYS A 42 3.485 1.998 5.270 1.00 0.00 C ATOM 655 C CYS A 42 2.655 3.163 5.794 1.00 0.00 C ATOM 656 O CYS A 42 3.089 3.896 6.683 1.00 0.00 O ATOM 657 CB CYS A 42 3.267 0.769 6.157 1.00 0.00 C ATOM 658 SG CYS A 42 1.979 -0.364 5.573 1.00 0.00 S ATOM 0 H CYS A 42 5.491 1.786 5.842 1.00 0.00 H new ATOM 0 HA CYS A 42 3.173 1.757 4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.206 0.222 6.234 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.010 1.104 7.162 1.00 0.00 H new ATOM 663 N ASN A 43 1.474 3.348 5.220 1.00 0.00 N ATOM 664 CA ASN A 43 0.604 4.448 5.612 1.00 0.00 C ATOM 665 C ASN A 43 -0.605 3.962 6.402 1.00 0.00 C ATOM 666 O ASN A 43 -1.700 4.511 6.277 1.00 0.00 O ATOM 667 CB ASN A 43 0.160 5.216 4.368 1.00 0.00 C ATOM 668 CG ASN A 43 1.344 5.635 3.518 1.00 0.00 C ATOM 669 OD1 ASN A 43 1.661 6.820 3.417 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.006 4.660 2.900 1.00 0.00 N ATOM 0 H ASN A 43 1.097 2.752 4.483 1.00 0.00 H new ATOM 0 HA ASN A 43 1.168 5.111 6.267 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.511 4.594 3.776 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.404 6.099 4.667 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.811 4.882 2.314 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.708 3.691 3.012 1.00 0.00 H new ATOM 677 N TRP A 44 -0.398 2.944 7.229 1.00 0.00 N ATOM 678 CA TRP A 44 -1.472 2.406 8.052 1.00 0.00 C ATOM 679 C TRP A 44 -1.453 3.055 9.434 1.00 0.00 C ATOM 680 O TRP A 44 -0.395 3.434 9.938 1.00 0.00 O ATOM 681 CB TRP A 44 -1.355 0.886 8.166 1.00 0.00 C ATOM 682 CG TRP A 44 -2.503 0.156 7.535 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.727 -0.086 8.090 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.535 -0.423 6.226 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.514 -0.785 7.208 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.806 -1.003 6.057 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.612 -0.508 5.180 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.175 -1.659 4.885 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.980 -1.159 4.018 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.252 -1.727 3.878 1.00 0.00 C ATOM 0 H TRP A 44 0.501 2.476 7.347 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.424 2.636 7.574 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.426 0.563 7.697 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.293 0.611 9.219 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -4.032 0.227 9.078 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.471 -1.092 7.382 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.629 -0.073 5.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.155 -2.098 4.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.274 -1.231 3.204 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.509 -2.229 2.957 1.00 0.00 H new ATOM 701 N GLU A 45 -2.629 3.201 10.029 1.00 0.00 N ATOM 702 CA GLU A 45 -2.757 3.829 11.341 1.00 0.00 C ATOM 703 C GLU A 45 -1.951 3.102 12.418 1.00 0.00 C ATOM 704 O GLU A 45 -1.294 3.740 13.241 1.00 0.00 O ATOM 705 CB GLU A 45 -4.230 3.896 11.754 1.00 0.00 C ATOM 706 CG GLU A 45 -5.011 2.626 11.449 1.00 0.00 C ATOM 707 CD GLU A 45 -5.728 2.074 12.666 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.843 2.552 12.965 1.00 0.00 O ATOM 709 OE2 GLU A 45 -5.176 1.164 13.318 1.00 0.00 O ATOM 0 H GLU A 45 -3.513 2.892 9.624 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.351 4.837 11.253 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.289 4.100 12.823 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.703 4.734 11.243 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.740 2.832 10.665 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.329 1.870 11.060 1.00 0.00 H new ATOM 716 N ASP A 46 -2.022 1.774 12.433 1.00 0.00 N ATOM 717 CA ASP A 46 -1.313 0.990 13.442 1.00 0.00 C ATOM 718 C ASP A 46 -0.021 0.376 12.905 1.00 0.00 C ATOM 719 O ASP A 46 0.902 0.095 13.671 1.00 0.00 O ATOM 720 CB ASP A 46 -2.222 -0.117 13.979 1.00 0.00 C ATOM 721 CG ASP A 46 -1.877 -0.509 15.402 1.00 0.00 C ATOM 722 OD1 ASP A 46 -1.691 0.399 16.240 1.00 0.00 O ATOM 723 OD2 ASP A 46 -1.793 -1.724 15.679 1.00 0.00 O ATOM 0 H ASP A 46 -2.558 1.221 11.764 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.041 1.675 14.245 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.259 0.216 13.938 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.143 -0.993 13.335 1.00 0.00 H new ATOM 728 N CYS A 47 0.042 0.149 11.598 1.00 0.00 N ATOM 729 CA CYS A 47 1.226 -0.453 10.993 1.00 0.00 C ATOM 730 C CYS A 47 2.391 0.527 10.918 1.00 0.00 C ATOM 731 O CYS A 47 2.213 1.703 10.598 1.00 0.00 O ATOM 732 CB CYS A 47 0.912 -0.981 9.593 1.00 0.00 C ATOM 733 SG CYS A 47 2.133 -2.155 8.967 1.00 0.00 S ATOM 0 H CYS A 47 -0.706 0.370 10.941 1.00 0.00 H new ATOM 0 HA CYS A 47 1.521 -1.282 11.636 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.066 -1.461 9.607 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.844 -0.139 8.904 1.00 0.00 H new ATOM 738 N ASP A 48 3.587 0.019 11.196 1.00 0.00 N ATOM 739 CA ASP A 48 4.802 0.823 11.145 1.00 0.00 C ATOM 740 C ASP A 48 5.779 0.232 10.130 1.00 0.00 C ATOM 741 O ASP A 48 6.991 0.427 10.226 1.00 0.00 O ATOM 742 CB ASP A 48 5.457 0.891 12.526 1.00 0.00 C ATOM 743 CG ASP A 48 4.466 1.240 13.619 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.498 2.391 14.103 1.00 0.00 O ATOM 745 OD2 ASP A 48 3.658 0.363 13.990 1.00 0.00 O ATOM 0 H ASP A 48 3.741 -0.954 11.461 1.00 0.00 H new ATOM 0 HA ASP A 48 4.537 1.834 10.836 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.921 -0.069 12.753 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.254 1.634 12.511 1.00 0.00 H new ATOM 750 N PHE A 49 5.232 -0.495 9.159 1.00 0.00 N ATOM 751 CA PHE A 49 6.027 -1.128 8.115 1.00 0.00 C ATOM 752 C PHE A 49 6.737 -0.090 7.254 1.00 0.00 C ATOM 753 O PHE A 49 6.191 0.972 6.962 1.00 0.00 O ATOM 754 CB PHE A 49 5.152 -2.030 7.241 1.00 0.00 C ATOM 755 CG PHE A 49 5.787 -2.386 5.926 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.573 -1.599 4.807 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.599 -3.503 5.811 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.152 -1.920 3.598 1.00 0.00 C ATOM 759 CE2 PHE A 49 7.183 -3.827 4.601 1.00 0.00 C ATOM 760 CZ PHE A 49 6.957 -3.033 3.493 1.00 0.00 C ATOM 0 H PHE A 49 4.229 -0.660 9.075 1.00 0.00 H new ATOM 0 HA PHE A 49 6.785 -1.740 8.603 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.928 -2.946 7.788 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.202 -1.530 7.053 1.00 0.00 H new ATOM 0 HD1 PHE A 49 4.945 -0.723 4.882 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.777 -4.126 6.675 1.00 0.00 H new ATOM 0 HE1 PHE A 49 5.974 -1.299 2.733 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.815 -4.699 4.522 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.411 -3.285 2.546 1.00 0.00 H new ATOM 770 N LEU A 50 7.960 -0.413 6.856 1.00 0.00 N ATOM 771 CA LEU A 50 8.760 0.479 6.027 1.00 0.00 C ATOM 772 C LEU A 50 9.468 -0.300 4.922 1.00 0.00 C ATOM 773 O LEU A 50 10.019 -1.375 5.162 1.00 0.00 O ATOM 774 CB LEU A 50 9.784 1.227 6.884 1.00 0.00 C ATOM 775 CG LEU A 50 10.771 2.102 6.107 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.160 3.464 5.817 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.071 2.254 6.882 1.00 0.00 C ATOM 0 H LEU A 50 8.422 -1.290 7.095 1.00 0.00 H new ATOM 0 HA LEU A 50 8.092 1.205 5.564 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.248 1.856 7.595 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.349 0.498 7.465 1.00 0.00 H new ATOM 0 HG LEU A 50 10.992 1.615 5.157 1.00 0.00 H new ATOM 0 HD11 LEU A 50 10.875 4.073 5.264 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.255 3.338 5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 50 9.911 3.959 6.756 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.761 2.879 6.315 1.00 0.00 H new ATOM 0 HD22 LEU A 50 11.867 2.720 7.846 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.517 1.272 7.041 1.00 0.00 H new ATOM 789 N GLY A 51 9.448 0.248 3.711 1.00 0.00 N ATOM 790 CA GLY A 51 10.089 -0.409 2.587 1.00 0.00 C ATOM 791 C GLY A 51 11.008 0.520 1.818 1.00 0.00 C ATOM 792 O GLY A 51 10.999 1.731 2.034 1.00 0.00 O ATOM 0 H GLY A 51 8.999 1.136 3.488 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.661 -1.264 2.948 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.325 -0.798 1.914 1.00 0.00 H new ATOM 796 N ASP A 52 11.803 -0.050 0.918 1.00 0.00 N ATOM 797 CA ASP A 52 12.734 0.734 0.114 1.00 0.00 C ATOM 798 C ASP A 52 11.998 1.497 -0.983 1.00 0.00 C ATOM 799 O ASP A 52 12.406 2.592 -1.370 1.00 0.00 O ATOM 800 CB ASP A 52 13.796 -0.175 -0.505 1.00 0.00 C ATOM 801 CG ASP A 52 15.024 -0.312 0.373 1.00 0.00 C ATOM 802 OD1 ASP A 52 16.147 -0.127 -0.143 1.00 0.00 O ATOM 803 OD2 ASP A 52 14.864 -0.604 1.577 1.00 0.00 O ATOM 0 H ASP A 52 11.821 -1.052 0.727 1.00 0.00 H new ATOM 0 HA ASP A 52 13.221 1.456 0.769 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.367 -1.162 -0.682 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.090 0.223 -1.476 1.00 0.00 H new ATOM 808 N ASP A 53 10.913 0.912 -1.481 1.00 0.00 N ATOM 809 CA ASP A 53 10.122 1.540 -2.534 1.00 0.00 C ATOM 810 C ASP A 53 8.651 1.153 -2.415 1.00 0.00 C ATOM 811 O ASP A 53 8.288 0.296 -1.610 1.00 0.00 O ATOM 812 CB ASP A 53 10.658 1.141 -3.910 1.00 0.00 C ATOM 813 CG ASP A 53 10.639 -0.359 -4.126 1.00 0.00 C ATOM 814 OD1 ASP A 53 11.728 -0.971 -4.144 1.00 0.00 O ATOM 815 OD2 ASP A 53 9.535 -0.923 -4.278 1.00 0.00 O ATOM 0 H ASP A 53 10.562 0.005 -1.173 1.00 0.00 H new ATOM 0 HA ASP A 53 10.204 2.621 -2.420 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.061 1.624 -4.683 1.00 0.00 H new ATOM 0 HB3 ASP A 53 11.678 1.508 -4.020 1.00 0.00 H new ATOM 820 N THR A 54 7.809 1.795 -3.219 1.00 0.00 N ATOM 821 CA THR A 54 6.376 1.520 -3.201 1.00 0.00 C ATOM 822 C THR A 54 6.093 0.048 -3.471 1.00 0.00 C ATOM 823 O THR A 54 5.332 -0.590 -2.743 1.00 0.00 O ATOM 824 CB THR A 54 5.648 2.385 -4.230 1.00 0.00 C ATOM 825 OG1 THR A 54 4.300 1.973 -4.362 1.00 0.00 O ATOM 826 CG2 THR A 54 6.275 2.348 -5.608 1.00 0.00 C ATOM 0 H THR A 54 8.094 2.508 -3.890 1.00 0.00 H new ATOM 0 HA THR A 54 6.007 1.765 -2.205 1.00 0.00 H new ATOM 0 HB THR A 54 5.720 3.404 -3.849 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.771 2.342 -3.624 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.705 2.985 -6.284 1.00 0.00 H new ATOM 0 HG22 THR A 54 7.302 2.708 -5.550 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.270 1.324 -5.983 1.00 0.00 H new ATOM 834 N ALA A 55 6.707 -0.490 -4.520 1.00 0.00 N ATOM 835 CA ALA A 55 6.513 -1.890 -4.875 1.00 0.00 C ATOM 836 C ALA A 55 6.840 -2.795 -3.693 1.00 0.00 C ATOM 837 O ALA A 55 6.174 -3.802 -3.466 1.00 0.00 O ATOM 838 CB ALA A 55 7.363 -2.257 -6.082 1.00 0.00 C ATOM 0 H ALA A 55 7.340 0.020 -5.136 1.00 0.00 H new ATOM 0 HA ALA A 55 5.465 -2.035 -5.136 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.205 -3.306 -6.333 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.078 -1.634 -6.930 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.415 -2.094 -5.849 1.00 0.00 H new ATOM 844 N SER A 56 7.860 -2.419 -2.930 1.00 0.00 N ATOM 845 CA SER A 56 8.256 -3.188 -1.759 1.00 0.00 C ATOM 846 C SER A 56 7.128 -3.194 -0.737 1.00 0.00 C ATOM 847 O SER A 56 6.926 -4.177 -0.024 1.00 0.00 O ATOM 848 CB SER A 56 9.528 -2.605 -1.139 1.00 0.00 C ATOM 849 OG SER A 56 10.645 -2.798 -1.988 1.00 0.00 O ATOM 0 H SER A 56 8.426 -1.588 -3.102 1.00 0.00 H new ATOM 0 HA SER A 56 8.462 -4.213 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.390 -1.540 -0.952 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.715 -3.077 -0.174 1.00 0.00 H new ATOM 0 HG SER A 56 11.444 -2.415 -1.569 1.00 0.00 H new ATOM 855 N ILE A 57 6.384 -2.092 -0.682 1.00 0.00 N ATOM 856 CA ILE A 57 5.266 -1.980 0.240 1.00 0.00 C ATOM 857 C ILE A 57 4.126 -2.873 -0.213 1.00 0.00 C ATOM 858 O ILE A 57 3.525 -3.581 0.591 1.00 0.00 O ATOM 859 CB ILE A 57 4.748 -0.529 0.357 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.853 0.403 0.844 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.556 -0.461 1.300 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.569 1.862 0.569 1.00 0.00 C ATOM 0 H ILE A 57 6.537 -1.269 -1.264 1.00 0.00 H new ATOM 0 HA ILE A 57 5.629 -2.292 1.219 1.00 0.00 H new ATOM 0 HB ILE A 57 4.431 -0.204 -0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.991 0.263 1.916 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.791 0.126 0.363 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.205 0.569 1.369 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.754 -1.093 0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.854 -0.810 2.289 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.394 2.470 0.940 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.460 2.015 -0.505 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.648 2.155 1.073 1.00 0.00 H new ATOM 874 N VAL A 58 3.837 -2.836 -1.512 1.00 0.00 N ATOM 875 CA VAL A 58 2.760 -3.642 -2.073 1.00 0.00 C ATOM 876 C VAL A 58 2.959 -5.113 -1.733 1.00 0.00 C ATOM 877 O VAL A 58 1.997 -5.843 -1.496 1.00 0.00 O ATOM 878 CB VAL A 58 2.638 -3.455 -3.606 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.816 -1.993 -3.978 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.629 -4.327 -4.373 1.00 0.00 C ATOM 0 H VAL A 58 4.332 -2.259 -2.192 1.00 0.00 H new ATOM 0 HA VAL A 58 1.828 -3.298 -1.624 1.00 0.00 H new ATOM 0 HB VAL A 58 1.637 -3.776 -3.893 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.727 -1.879 -5.058 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.048 -1.396 -3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.801 -1.653 -3.657 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.506 -4.162 -5.443 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.646 -4.066 -4.080 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.443 -5.376 -4.144 1.00 0.00 H new ATOM 890 N ASN A 59 4.216 -5.533 -1.681 1.00 0.00 N ATOM 891 CA ASN A 59 4.538 -6.903 -1.335 1.00 0.00 C ATOM 892 C ASN A 59 4.175 -7.141 0.124 1.00 0.00 C ATOM 893 O ASN A 59 3.620 -8.176 0.483 1.00 0.00 O ATOM 894 CB ASN A 59 6.027 -7.174 -1.575 1.00 0.00 C ATOM 895 CG ASN A 59 6.484 -8.501 -1.001 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.701 -9.466 -1.734 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.630 -8.554 0.317 1.00 0.00 N ATOM 0 H ASN A 59 5.025 -4.943 -1.874 1.00 0.00 H new ATOM 0 HA ASN A 59 3.967 -7.586 -1.964 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.226 -7.159 -2.647 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.614 -6.370 -1.131 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.934 -9.420 0.762 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.439 -7.729 0.885 1.00 0.00 H new ATOM 904 N HIS A 60 4.485 -6.159 0.960 1.00 0.00 N ATOM 905 CA HIS A 60 4.178 -6.238 2.379 1.00 0.00 C ATOM 906 C HIS A 60 2.673 -6.128 2.614 1.00 0.00 C ATOM 907 O HIS A 60 2.109 -6.852 3.433 1.00 0.00 O ATOM 908 CB HIS A 60 4.922 -5.139 3.145 1.00 0.00 C ATOM 909 CG HIS A 60 4.220 -4.694 4.393 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.208 -5.437 5.554 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.443 -3.613 4.634 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.444 -4.835 6.450 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.970 -3.728 5.911 1.00 0.00 N ATOM 0 H HIS A 60 4.950 -5.296 0.677 1.00 0.00 H new ATOM 0 HA HIS A 60 4.510 -7.208 2.749 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.916 -5.500 3.407 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.058 -4.279 2.489 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.709 -6.313 5.699 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.235 -2.808 3.945 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.243 -5.189 7.450 1.00 0.00 H new ATOM 921 N ILE A 61 2.030 -5.202 1.905 1.00 0.00 N ATOM 922 CA ILE A 61 0.596 -4.986 2.056 1.00 0.00 C ATOM 923 C ILE A 61 -0.197 -6.251 1.783 1.00 0.00 C ATOM 924 O ILE A 61 -1.111 -6.591 2.525 1.00 0.00 O ATOM 925 CB ILE A 61 0.071 -3.879 1.123 1.00 0.00 C ATOM 926 CG1 ILE A 61 0.979 -2.644 1.189 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.366 -3.532 1.491 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.274 -1.331 0.897 1.00 0.00 C ATOM 0 H ILE A 61 2.480 -4.592 1.223 1.00 0.00 H new ATOM 0 HA ILE A 61 0.456 -4.680 3.093 1.00 0.00 H new ATOM 0 HB ILE A 61 0.083 -4.241 0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.426 -2.589 2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.796 -2.770 0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.732 -2.748 0.828 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.992 -4.418 1.387 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.403 -3.181 2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 61 0.989 -0.511 0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.149 -1.361 -0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.524 -1.177 1.623 1.00 0.00 H new ATOM 940 N ASN A 62 0.139 -6.944 0.713 1.00 0.00 N ATOM 941 CA ASN A 62 -0.575 -8.163 0.369 1.00 0.00 C ATOM 942 C ASN A 62 -0.345 -9.252 1.423 1.00 0.00 C ATOM 943 O ASN A 62 -1.245 -10.038 1.719 1.00 0.00 O ATOM 944 CB ASN A 62 -0.160 -8.656 -1.026 1.00 0.00 C ATOM 945 CG ASN A 62 0.769 -9.848 -0.964 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.447 -10.936 -1.441 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.931 -9.639 -0.369 1.00 0.00 N ATOM 0 H ASN A 62 0.891 -6.691 0.073 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.641 -7.937 0.350 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.051 -8.923 -1.594 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.330 -7.845 -1.564 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.607 -10.398 -0.290 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.151 -8.718 0.011 1.00 0.00 H new ATOM 954 N ALA A 63 0.872 -9.308 1.967 1.00 0.00 N ATOM 955 CA ALA A 63 1.218 -10.319 2.961 1.00 0.00 C ATOM 956 C ALA A 63 0.721 -9.961 4.359 1.00 0.00 C ATOM 957 O ALA A 63 0.170 -10.806 5.066 1.00 0.00 O ATOM 958 CB ALA A 63 2.724 -10.528 2.983 1.00 0.00 C ATOM 0 H ALA A 63 1.630 -8.666 1.735 1.00 0.00 H new ATOM 0 HA ALA A 63 0.718 -11.243 2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.976 -11.284 3.727 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.060 -10.860 2.001 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.218 -9.590 3.237 1.00 0.00 H new ATOM 964 N GLN A 64 0.931 -8.713 4.759 1.00 0.00 N ATOM 965 CA GLN A 64 0.517 -8.258 6.081 1.00 0.00 C ATOM 966 C GLN A 64 -0.855 -7.593 6.057 1.00 0.00 C ATOM 967 O GLN A 64 -1.497 -7.451 7.098 1.00 0.00 O ATOM 968 CB GLN A 64 1.561 -7.307 6.669 1.00 0.00 C ATOM 969 CG GLN A 64 2.442 -7.970 7.715 1.00 0.00 C ATOM 970 CD GLN A 64 3.919 -7.710 7.494 1.00 0.00 C ATOM 971 OE1 GLN A 64 4.518 -6.862 8.156 1.00 0.00 O ATOM 972 NE2 GLN A 64 4.515 -8.442 6.561 1.00 0.00 N ATOM 0 H GLN A 64 1.384 -7.999 4.189 1.00 0.00 H new ATOM 0 HA GLN A 64 0.438 -9.140 6.717 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.188 -6.921 5.865 1.00 0.00 H new ATOM 0 HB3 GLN A 64 1.055 -6.452 7.117 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.159 -7.608 8.703 1.00 0.00 H new ATOM 0 HG3 GLN A 64 2.262 -9.045 7.705 1.00 0.00 H new ATOM 0 HE21 GLN A 64 3.980 -9.134 6.036 1.00 0.00 H new ATOM 0 HE22 GLN A 64 5.508 -8.313 6.369 1.00 0.00 H new ATOM 981 N HIS A 65 -1.308 -7.188 4.876 1.00 0.00 N ATOM 982 CA HIS A 65 -2.617 -6.542 4.758 1.00 0.00 C ATOM 983 C HIS A 65 -3.472 -7.238 3.705 1.00 0.00 C ATOM 984 O HIS A 65 -2.974 -8.198 3.080 1.00 0.00 O ATOM 985 CB HIS A 65 -2.476 -5.053 4.409 1.00 0.00 C ATOM 986 CG HIS A 65 -1.635 -4.262 5.371 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.121 -3.738 6.552 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.339 -3.878 5.301 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.157 -3.065 7.162 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.067 -3.137 6.421 1.00 0.00 N ATOM 991 OXT HIS A 65 -4.632 -6.818 3.513 1.00 0.00 O ATOM 0 H HIS A 65 -0.800 -7.291 3.997 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.109 -6.625 5.727 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.043 -4.966 3.412 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.470 -4.608 4.365 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.073 -3.851 6.900 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.354 -4.113 4.507 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.247 -2.546 8.105 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -8.414 1.590 0.062 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.758 -2.367 6.714 1.00 0.00 ZN