USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=6 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 Set 1.1: A 31 GLN : amide:sc= -0.59 K(o=-0.3,f=-2.8) USER MOD Set 1.2: A 54 THR OG1 : rot -140:sc= 0.285 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= -0.179 K(o=-0.18,f=-1.1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc=-0.00979 X(o=-0.0098,f=-0.0098) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -1.73 K(o=-1.7,f=-0.35) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.17 K(o=-1.2,f=-0.37) USER MOD Single : A 62 ASN : amide:sc= -4.43! C(o=-4.4!,f=-8!) USER MOD Single : A 64 GLN : amide:sc= -2.81 K(o=-2.8,f=-3.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -9.167 -12.370 -3.190 1.00 0.00 N ATOM 2 CA ASP A 2 -10.073 -11.548 -2.347 1.00 0.00 C ATOM 3 C ASP A 2 -9.283 -10.623 -1.428 1.00 0.00 C ATOM 4 O ASP A 2 -8.957 -10.988 -0.298 1.00 0.00 O ATOM 5 CB ASP A 2 -10.956 -12.486 -1.521 1.00 0.00 C ATOM 6 CG ASP A 2 -11.920 -13.278 -2.382 1.00 0.00 C ATOM 7 OD1 ASP A 2 -11.453 -13.996 -3.291 1.00 0.00 O ATOM 8 OD2 ASP A 2 -13.143 -13.181 -2.148 1.00 0.00 O ATOM 0 HA ASP A 2 -10.690 -10.921 -2.991 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.325 -13.175 -0.959 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.519 -11.903 -0.792 1.00 0.00 H new ATOM 15 N LEU A 3 -8.978 -9.424 -1.917 1.00 0.00 N ATOM 16 CA LEU A 3 -8.226 -8.453 -1.133 1.00 0.00 C ATOM 17 C LEU A 3 -9.099 -7.257 -0.758 1.00 0.00 C ATOM 18 O LEU A 3 -9.659 -6.578 -1.615 1.00 0.00 O ATOM 19 CB LEU A 3 -6.983 -8.001 -1.894 1.00 0.00 C ATOM 20 CG LEU A 3 -5.706 -7.936 -1.052 1.00 0.00 C ATOM 21 CD1 LEU A 3 -5.438 -9.277 -0.388 1.00 0.00 C ATOM 22 CD2 LEU A 3 -4.520 -7.517 -1.906 1.00 0.00 C ATOM 0 H LEU A 3 -9.240 -9.104 -2.849 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.907 -8.935 -0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.817 -8.682 -2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.172 -7.015 -2.319 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.847 -7.187 -0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.527 -9.213 0.207 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.276 -9.537 0.259 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.319 -10.044 -1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.623 -7.477 -1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.376 -8.240 -2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.710 -6.533 -2.334 1.00 0.00 H new ATOM 34 N LYS A 4 -9.215 -7.034 0.541 1.00 0.00 N ATOM 35 CA LYS A 4 -10.025 -5.950 1.097 1.00 0.00 C ATOM 36 C LYS A 4 -9.159 -4.852 1.712 1.00 0.00 C ATOM 37 O LYS A 4 -8.482 -5.085 2.713 1.00 0.00 O ATOM 38 CB LYS A 4 -10.987 -6.499 2.151 1.00 0.00 C ATOM 39 CG LYS A 4 -12.173 -7.247 1.563 1.00 0.00 C ATOM 40 CD LYS A 4 -13.084 -7.793 2.650 1.00 0.00 C ATOM 41 CE LYS A 4 -13.654 -6.679 3.513 1.00 0.00 C ATOM 42 NZ LYS A 4 -14.654 -7.189 4.491 1.00 0.00 N ATOM 0 H LYS A 4 -8.748 -7.601 1.249 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.592 -5.510 0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.441 -7.167 2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.355 -5.673 2.760 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.740 -6.579 0.914 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.815 -8.068 0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.899 -8.355 2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -12.527 -8.491 3.276 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.844 -6.184 4.048 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.121 -5.928 2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.018 -6.398 5.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.440 -7.639 3.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.203 -7.886 5.117 1.00 0.00 H new ATOM 56 N CYS A 5 -9.182 -3.652 1.128 1.00 0.00 N ATOM 57 CA CYS A 5 -8.390 -2.547 1.665 1.00 0.00 C ATOM 58 C CYS A 5 -8.791 -2.295 3.117 1.00 0.00 C ATOM 59 O CYS A 5 -9.970 -2.116 3.422 1.00 0.00 O ATOM 60 CB CYS A 5 -8.607 -1.278 0.829 1.00 0.00 C ATOM 61 SG CYS A 5 -7.413 0.042 1.154 1.00 0.00 S ATOM 0 H CYS A 5 -9.730 -3.424 0.298 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.333 -2.810 1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.561 -1.541 -0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.611 -0.899 1.020 1.00 0.00 H new ATOM 66 N LYS A 6 -7.808 -2.319 4.013 1.00 0.00 N ATOM 67 CA LYS A 6 -8.071 -2.130 5.437 1.00 0.00 C ATOM 68 C LYS A 6 -7.693 -0.734 5.917 1.00 0.00 C ATOM 69 O LYS A 6 -7.450 -0.529 7.106 1.00 0.00 O ATOM 70 CB LYS A 6 -7.313 -3.178 6.253 1.00 0.00 C ATOM 71 CG LYS A 6 -7.890 -3.402 7.641 1.00 0.00 C ATOM 72 CD LYS A 6 -6.972 -4.263 8.497 1.00 0.00 C ATOM 73 CE LYS A 6 -7.601 -5.612 8.808 1.00 0.00 C ATOM 74 NZ LYS A 6 -7.156 -6.665 7.854 1.00 0.00 N ATOM 0 H LYS A 6 -6.826 -2.467 3.780 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.145 -2.248 5.584 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.318 -4.123 5.710 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.272 -2.870 6.347 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.048 -2.440 8.130 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.865 -3.881 7.557 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.025 -4.413 7.979 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.747 -3.742 9.428 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.340 -5.909 9.824 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.687 -5.524 8.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.607 -7.569 8.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.427 -6.395 6.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.122 -6.768 7.908 1.00 0.00 H new ATOM 88 N TRP A 7 -7.657 0.229 5.004 1.00 0.00 N ATOM 89 CA TRP A 7 -7.322 1.596 5.376 1.00 0.00 C ATOM 90 C TRP A 7 -8.485 2.228 6.136 1.00 0.00 C ATOM 91 O TRP A 7 -9.637 2.138 5.711 1.00 0.00 O ATOM 92 CB TRP A 7 -6.980 2.423 4.136 1.00 0.00 C ATOM 93 CG TRP A 7 -5.561 2.257 3.683 1.00 0.00 C ATOM 94 CD1 TRP A 7 -4.920 1.083 3.412 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.607 3.299 3.448 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.626 1.331 3.023 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.409 2.684 3.037 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.648 4.693 3.544 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.266 3.414 2.724 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.513 5.417 3.233 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.335 4.777 2.827 1.00 0.00 C ATOM 0 H TRP A 7 -7.853 0.091 4.013 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.446 1.578 6.024 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.649 2.139 3.323 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.165 3.476 4.348 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.365 0.102 3.492 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.938 0.623 2.766 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.552 5.196 3.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.357 2.922 2.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.534 6.494 3.304 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.464 5.371 2.591 1.00 0.00 H new ATOM 112 N LYS A 8 -8.181 2.850 7.270 1.00 0.00 N ATOM 113 CA LYS A 8 -9.205 3.477 8.098 1.00 0.00 C ATOM 114 C LYS A 8 -9.914 4.604 7.354 1.00 0.00 C ATOM 115 O LYS A 8 -11.133 4.750 7.447 1.00 0.00 O ATOM 116 CB LYS A 8 -8.584 4.013 9.391 1.00 0.00 C ATOM 117 CG LYS A 8 -9.167 3.392 10.649 1.00 0.00 C ATOM 118 CD LYS A 8 -10.410 4.134 11.113 1.00 0.00 C ATOM 119 CE LYS A 8 -11.657 3.634 10.400 1.00 0.00 C ATOM 120 NZ LYS A 8 -12.825 4.531 10.622 1.00 0.00 N ATOM 0 H LYS A 8 -7.233 2.934 7.637 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.947 2.716 8.342 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.509 3.831 9.371 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.724 5.093 9.431 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.415 2.348 10.459 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.419 3.403 11.442 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.530 4.008 12.189 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.288 5.201 10.929 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.457 3.557 9.331 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.898 2.631 10.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.653 4.153 10.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.033 4.585 11.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.606 5.482 10.263 1.00 0.00 H new ATOM 134 N GLU A 9 -9.145 5.404 6.627 1.00 0.00 N ATOM 135 CA GLU A 9 -9.703 6.525 5.880 1.00 0.00 C ATOM 136 C GLU A 9 -10.176 6.100 4.489 1.00 0.00 C ATOM 137 O GLU A 9 -10.556 6.943 3.677 1.00 0.00 O ATOM 138 CB GLU A 9 -8.663 7.640 5.760 1.00 0.00 C ATOM 139 CG GLU A 9 -8.920 8.815 6.689 1.00 0.00 C ATOM 140 CD GLU A 9 -7.966 8.848 7.867 1.00 0.00 C ATOM 141 OE1 GLU A 9 -8.438 9.032 9.008 1.00 0.00 O ATOM 142 OE2 GLU A 9 -6.746 8.689 7.648 1.00 0.00 O ATOM 0 H GLU A 9 -8.134 5.298 6.538 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.571 6.891 6.428 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.676 7.229 5.972 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.644 7.999 4.731 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.829 9.744 6.127 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.945 8.764 7.058 1.00 0.00 H new ATOM 149 N CYS A 10 -10.146 4.798 4.210 1.00 0.00 N ATOM 150 CA CYS A 10 -10.570 4.298 2.907 1.00 0.00 C ATOM 151 C CYS A 10 -11.891 3.533 2.993 1.00 0.00 C ATOM 152 O CYS A 10 -12.002 2.556 3.735 1.00 0.00 O ATOM 153 CB CYS A 10 -9.494 3.385 2.328 1.00 0.00 C ATOM 154 SG CYS A 10 -9.740 2.966 0.589 1.00 0.00 S ATOM 0 H CYS A 10 -9.836 4.078 4.862 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.721 5.160 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.524 3.868 2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.461 2.465 2.911 1.00 0.00 H new ATOM 159 N PRO A 11 -12.915 3.966 2.233 1.00 0.00 N ATOM 160 CA PRO A 11 -14.223 3.335 2.213 1.00 0.00 C ATOM 161 C PRO A 11 -14.424 2.442 0.989 1.00 0.00 C ATOM 162 O PRO A 11 -15.517 2.398 0.423 1.00 0.00 O ATOM 163 CB PRO A 11 -15.129 4.555 2.123 1.00 0.00 C ATOM 164 CG PRO A 11 -14.367 5.524 1.265 1.00 0.00 C ATOM 165 CD PRO A 11 -12.904 5.126 1.330 1.00 0.00 C ATOM 0 HA PRO A 11 -14.398 2.679 3.065 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.092 4.303 1.679 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.333 4.972 3.109 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.728 5.495 0.237 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.504 6.545 1.622 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.512 4.868 0.346 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.283 5.933 1.718 1.00 0.00 H new ATOM 173 N GLU A 12 -13.370 1.746 0.569 1.00 0.00 N ATOM 174 CA GLU A 12 -13.455 0.880 -0.603 1.00 0.00 C ATOM 175 C GLU A 12 -12.672 -0.414 -0.406 1.00 0.00 C ATOM 176 O GLU A 12 -11.606 -0.422 0.207 1.00 0.00 O ATOM 177 CB GLU A 12 -12.934 1.615 -1.840 1.00 0.00 C ATOM 178 CG GLU A 12 -13.773 2.820 -2.232 1.00 0.00 C ATOM 179 CD GLU A 12 -12.994 3.829 -3.053 1.00 0.00 C ATOM 180 OE1 GLU A 12 -13.225 5.044 -2.875 1.00 0.00 O ATOM 181 OE2 GLU A 12 -12.153 3.405 -3.872 1.00 0.00 O ATOM 0 H GLU A 12 -12.455 1.764 1.019 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.504 0.621 -0.745 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.911 1.941 -1.654 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.900 0.919 -2.678 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -14.640 2.485 -2.802 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.151 3.304 -1.331 1.00 0.00 H new ATOM 188 N SER A 13 -13.213 -1.505 -0.940 1.00 0.00 N ATOM 189 CA SER A 13 -12.572 -2.811 -0.836 1.00 0.00 C ATOM 190 C SER A 13 -12.270 -3.375 -2.223 1.00 0.00 C ATOM 191 O SER A 13 -12.817 -2.911 -3.223 1.00 0.00 O ATOM 192 CB SER A 13 -13.465 -3.782 -0.061 1.00 0.00 C ATOM 193 OG SER A 13 -13.858 -3.231 1.183 1.00 0.00 O ATOM 0 H SER A 13 -14.096 -1.510 -1.450 1.00 0.00 H new ATOM 0 HA SER A 13 -11.632 -2.688 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.349 -4.019 -0.653 1.00 0.00 H new ATOM 0 HB3 SER A 13 -12.932 -4.718 0.105 1.00 0.00 H new ATOM 0 HG SER A 13 -14.429 -3.870 1.658 1.00 0.00 H new ATOM 199 N ALA A 14 -11.395 -4.374 -2.275 1.00 0.00 N ATOM 200 CA ALA A 14 -11.020 -4.997 -3.540 1.00 0.00 C ATOM 201 C ALA A 14 -11.567 -6.421 -3.631 1.00 0.00 C ATOM 202 O ALA A 14 -11.856 -7.051 -2.614 1.00 0.00 O ATOM 203 CB ALA A 14 -9.506 -4.985 -3.702 1.00 0.00 C ATOM 0 H ALA A 14 -10.932 -4.770 -1.457 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.460 -4.420 -4.353 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.238 -5.452 -4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.147 -3.956 -3.691 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.048 -5.538 -2.882 1.00 0.00 H new ATOM 209 N SER A 15 -11.727 -6.914 -4.856 1.00 0.00 N ATOM 210 CA SER A 15 -12.262 -8.255 -5.079 1.00 0.00 C ATOM 211 C SER A 15 -11.158 -9.309 -5.169 1.00 0.00 C ATOM 212 O SER A 15 -11.412 -10.496 -4.967 1.00 0.00 O ATOM 213 CB SER A 15 -13.104 -8.279 -6.356 1.00 0.00 C ATOM 214 OG SER A 15 -14.256 -9.087 -6.194 1.00 0.00 O ATOM 0 H SER A 15 -11.494 -6.406 -5.709 1.00 0.00 H new ATOM 0 HA SER A 15 -12.886 -8.502 -4.220 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.402 -7.264 -6.617 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.504 -8.658 -7.183 1.00 0.00 H new ATOM 0 HG SER A 15 -14.777 -9.084 -7.024 1.00 0.00 H new ATOM 220 N SER A 16 -9.939 -8.881 -5.484 1.00 0.00 N ATOM 221 CA SER A 16 -8.818 -9.809 -5.604 1.00 0.00 C ATOM 222 C SER A 16 -7.530 -9.211 -5.041 1.00 0.00 C ATOM 223 O SER A 16 -7.467 -8.020 -4.735 1.00 0.00 O ATOM 224 CB SER A 16 -8.612 -10.201 -7.069 1.00 0.00 C ATOM 225 OG SER A 16 -8.431 -11.600 -7.202 1.00 0.00 O ATOM 0 H SER A 16 -9.703 -7.904 -5.660 1.00 0.00 H new ATOM 0 HA SER A 16 -9.060 -10.697 -5.020 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.473 -9.885 -7.658 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.743 -9.679 -7.470 1.00 0.00 H new ATOM 0 HG SER A 16 -8.303 -11.825 -8.147 1.00 0.00 H new ATOM 231 N LEU A 17 -6.502 -10.051 -4.917 1.00 0.00 N ATOM 232 CA LEU A 17 -5.205 -9.617 -4.401 1.00 0.00 C ATOM 233 C LEU A 17 -4.679 -8.427 -5.196 1.00 0.00 C ATOM 234 O LEU A 17 -4.142 -7.473 -4.636 1.00 0.00 O ATOM 235 CB LEU A 17 -4.201 -10.770 -4.465 1.00 0.00 C ATOM 236 CG LEU A 17 -2.835 -10.479 -3.841 1.00 0.00 C ATOM 237 CD1 LEU A 17 -2.824 -10.874 -2.372 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.738 -11.210 -4.601 1.00 0.00 C ATOM 0 H LEU A 17 -6.544 -11.039 -5.168 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.334 -9.311 -3.363 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.634 -11.636 -3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.054 -11.046 -5.509 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.645 -9.408 -3.908 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.844 -10.660 -1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.585 -10.306 -1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.035 -11.939 -2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.772 -10.993 -4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.923 -12.284 -4.564 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.732 -10.878 -5.639 1.00 0.00 H new ATOM 250 N PHE A 18 -4.843 -8.498 -6.508 1.00 0.00 N ATOM 251 CA PHE A 18 -4.399 -7.440 -7.401 1.00 0.00 C ATOM 252 C PHE A 18 -5.261 -6.190 -7.250 1.00 0.00 C ATOM 253 O PHE A 18 -4.770 -5.071 -7.400 1.00 0.00 O ATOM 254 CB PHE A 18 -4.433 -7.924 -8.852 1.00 0.00 C ATOM 255 CG PHE A 18 -3.339 -8.897 -9.186 1.00 0.00 C ATOM 256 CD1 PHE A 18 -3.410 -10.213 -8.758 1.00 0.00 C ATOM 257 CD2 PHE A 18 -2.240 -8.496 -9.929 1.00 0.00 C ATOM 258 CE1 PHE A 18 -2.404 -11.111 -9.064 1.00 0.00 C ATOM 259 CE2 PHE A 18 -1.232 -9.390 -10.238 1.00 0.00 C ATOM 260 CZ PHE A 18 -1.314 -10.699 -9.805 1.00 0.00 C ATOM 0 H PHE A 18 -5.285 -9.286 -6.981 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.375 -7.182 -7.131 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.397 -8.393 -9.047 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.357 -7.063 -9.516 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.261 -10.541 -8.179 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.170 -7.474 -10.270 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.471 -12.134 -8.724 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.381 -9.065 -10.818 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.527 -11.399 -10.045 1.00 0.00 H new ATOM 270 N ASP A 19 -6.554 -6.379 -6.987 1.00 0.00 N ATOM 271 CA ASP A 19 -7.466 -5.247 -6.861 1.00 0.00 C ATOM 272 C ASP A 19 -7.040 -4.297 -5.743 1.00 0.00 C ATOM 273 O ASP A 19 -6.984 -3.087 -5.957 1.00 0.00 O ATOM 274 CB ASP A 19 -8.889 -5.743 -6.609 1.00 0.00 C ATOM 275 CG ASP A 19 -9.406 -6.617 -7.734 1.00 0.00 C ATOM 276 OD1 ASP A 19 -8.621 -7.434 -8.261 1.00 0.00 O ATOM 277 OD2 ASP A 19 -10.596 -6.486 -8.089 1.00 0.00 O ATOM 0 H ASP A 19 -6.987 -7.293 -6.859 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.434 -4.693 -7.799 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.915 -6.305 -5.675 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.552 -4.887 -6.484 1.00 0.00 H new ATOM 282 N LEU A 20 -6.705 -4.827 -4.563 1.00 0.00 N ATOM 283 CA LEU A 20 -6.255 -3.970 -3.473 1.00 0.00 C ATOM 284 C LEU A 20 -4.835 -3.495 -3.748 1.00 0.00 C ATOM 285 O LEU A 20 -4.502 -2.335 -3.526 1.00 0.00 O ATOM 286 CB LEU A 20 -6.316 -4.701 -2.130 1.00 0.00 C ATOM 287 CG LEU A 20 -6.457 -3.806 -0.893 1.00 0.00 C ATOM 288 CD1 LEU A 20 -6.071 -4.575 0.361 1.00 0.00 C ATOM 289 CD2 LEU A 20 -5.605 -2.552 -1.028 1.00 0.00 C ATOM 0 H LEU A 20 -6.737 -5.823 -4.345 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.922 -3.110 -3.415 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.157 -5.394 -2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.412 -5.300 -2.022 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.500 -3.500 -0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.176 -3.928 1.232 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.724 -5.441 0.472 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.036 -4.909 0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.723 -1.934 -0.138 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.558 -2.834 -1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.923 -1.989 -1.905 1.00 0.00 H new ATOM 301 N GLN A 21 -4.005 -4.408 -4.244 1.00 0.00 N ATOM 302 CA GLN A 21 -2.617 -4.095 -4.563 1.00 0.00 C ATOM 303 C GLN A 21 -2.542 -2.955 -5.572 1.00 0.00 C ATOM 304 O GLN A 21 -1.779 -2.005 -5.397 1.00 0.00 O ATOM 305 CB GLN A 21 -1.914 -5.334 -5.123 1.00 0.00 C ATOM 306 CG GLN A 21 -1.378 -6.267 -4.051 1.00 0.00 C ATOM 307 CD GLN A 21 -0.643 -7.461 -4.629 1.00 0.00 C ATOM 308 OE1 GLN A 21 -1.048 -8.018 -5.650 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.444 -7.859 -3.978 1.00 0.00 N ATOM 0 H GLN A 21 -4.272 -5.374 -4.434 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.115 -3.782 -3.647 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.612 -5.883 -5.754 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.090 -5.016 -5.761 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.705 -5.713 -3.396 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.205 -6.618 -3.434 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.743 -7.367 -3.136 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.980 -8.656 -4.320 1.00 0.00 H new ATOM 318 N ARG A 22 -3.344 -3.057 -6.625 1.00 0.00 N ATOM 319 CA ARG A 22 -3.378 -2.037 -7.664 1.00 0.00 C ATOM 320 C ARG A 22 -4.006 -0.752 -7.134 1.00 0.00 C ATOM 321 O ARG A 22 -3.564 0.350 -7.453 1.00 0.00 O ATOM 322 CB ARG A 22 -4.166 -2.540 -8.874 1.00 0.00 C ATOM 323 CG ARG A 22 -3.922 -1.728 -10.136 1.00 0.00 C ATOM 324 CD ARG A 22 -5.211 -1.489 -10.909 1.00 0.00 C ATOM 325 NE ARG A 22 -5.493 -0.066 -11.075 1.00 0.00 N ATOM 326 CZ ARG A 22 -6.694 0.421 -11.379 1.00 0.00 C ATOM 327 NH1 ARG A 22 -7.726 -0.396 -11.551 1.00 0.00 N ATOM 328 NH2 ARG A 22 -6.864 1.730 -11.512 1.00 0.00 N ATOM 0 H ARG A 22 -3.981 -3.838 -6.781 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.353 -1.825 -7.970 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.901 -3.580 -9.064 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.230 -2.520 -8.639 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.473 -0.770 -9.872 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.207 -2.250 -10.772 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.139 -1.961 -11.889 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.041 -1.965 -10.386 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.725 0.593 -10.951 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.601 -1.403 -11.450 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.644 -0.016 -11.784 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.075 2.363 -11.381 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.784 2.104 -11.745 1.00 0.00 H new ATOM 342 N HIS A 23 -5.048 -0.909 -6.333 1.00 0.00 N ATOM 343 CA HIS A 23 -5.758 0.225 -5.756 1.00 0.00 C ATOM 344 C HIS A 23 -4.921 0.949 -4.699 1.00 0.00 C ATOM 345 O HIS A 23 -4.895 2.175 -4.654 1.00 0.00 O ATOM 346 CB HIS A 23 -7.085 -0.256 -5.152 1.00 0.00 C ATOM 347 CG HIS A 23 -7.574 0.548 -3.987 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.619 1.443 -4.074 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.162 0.578 -2.699 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.829 1.988 -2.890 1.00 0.00 C ATOM 351 NE2 HIS A 23 -7.958 1.478 -2.039 1.00 0.00 N ATOM 0 H HIS A 23 -5.424 -1.818 -6.065 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.955 0.942 -6.553 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.848 -0.243 -5.930 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.970 -1.293 -4.837 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.148 1.652 -4.921 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.356 0.001 -2.270 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.584 2.725 -2.657 1.00 0.00 H new ATOM 359 N LEU A 24 -4.269 0.186 -3.831 1.00 0.00 N ATOM 360 CA LEU A 24 -3.474 0.763 -2.753 1.00 0.00 C ATOM 361 C LEU A 24 -2.211 1.452 -3.249 1.00 0.00 C ATOM 362 O LEU A 24 -1.905 2.572 -2.841 1.00 0.00 O ATOM 363 CB LEU A 24 -3.105 -0.316 -1.730 1.00 0.00 C ATOM 364 CG LEU A 24 -3.265 0.098 -0.266 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.362 -1.128 0.631 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.111 0.992 0.164 1.00 0.00 C ATOM 0 H LEU A 24 -4.275 -0.834 -3.852 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.094 1.527 -2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.723 -1.195 -1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.070 -0.614 -1.896 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.191 0.664 -0.167 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.475 -0.812 1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.225 -1.726 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.456 -1.725 0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.241 1.277 1.208 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.171 0.453 0.049 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.094 1.888 -0.457 1.00 0.00 H new ATOM 378 N LEU A 25 -1.460 0.771 -4.093 1.00 0.00 N ATOM 379 CA LEU A 25 -0.209 1.318 -4.591 1.00 0.00 C ATOM 380 C LEU A 25 -0.421 2.571 -5.449 1.00 0.00 C ATOM 381 O LEU A 25 0.303 3.555 -5.299 1.00 0.00 O ATOM 382 CB LEU A 25 0.564 0.222 -5.341 1.00 0.00 C ATOM 383 CG LEU A 25 0.586 0.305 -6.870 1.00 0.00 C ATOM 384 CD1 LEU A 25 1.887 -0.262 -7.408 1.00 0.00 C ATOM 385 CD2 LEU A 25 -0.590 -0.453 -7.450 1.00 0.00 C ATOM 0 H LEU A 25 -1.691 -0.157 -4.448 1.00 0.00 H new ATOM 0 HA LEU A 25 0.389 1.646 -3.741 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.595 0.233 -4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.141 -0.743 -5.061 1.00 0.00 H new ATOM 0 HG LEU A 25 0.511 1.352 -7.164 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.890 -0.197 -8.496 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.725 0.308 -7.008 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.981 -1.305 -7.107 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.564 -0.387 -8.538 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.533 -1.499 -7.148 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.520 -0.019 -7.082 1.00 0.00 H new ATOM 397 N LYS A 26 -1.403 2.541 -6.343 1.00 0.00 N ATOM 398 CA LYS A 26 -1.675 3.694 -7.203 1.00 0.00 C ATOM 399 C LYS A 26 -2.451 4.792 -6.480 1.00 0.00 C ATOM 400 O LYS A 26 -2.191 5.980 -6.671 1.00 0.00 O ATOM 401 CB LYS A 26 -2.471 3.267 -8.435 1.00 0.00 C ATOM 402 CG LYS A 26 -1.903 2.051 -9.137 1.00 0.00 C ATOM 403 CD LYS A 26 -0.496 2.308 -9.649 1.00 0.00 C ATOM 404 CE LYS A 26 0.010 1.151 -10.496 1.00 0.00 C ATOM 405 NZ LYS A 26 0.850 1.620 -11.632 1.00 0.00 N ATOM 0 H LYS A 26 -2.019 1.742 -6.493 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.704 4.094 -7.496 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.498 3.057 -8.138 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.507 4.098 -9.139 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.892 1.205 -8.449 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.550 1.776 -9.970 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.484 3.224 -10.239 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.176 2.464 -8.805 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.590 0.471 -9.872 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.838 0.585 -10.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.175 0.801 -12.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.289 2.249 -12.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.673 2.138 -11.264 1.00 0.00 H new ATOM 419 N ASP A 27 -3.437 4.386 -5.690 1.00 0.00 N ATOM 420 CA ASP A 27 -4.295 5.334 -4.981 1.00 0.00 C ATOM 421 C ASP A 27 -3.696 5.838 -3.669 1.00 0.00 C ATOM 422 O ASP A 27 -3.744 7.034 -3.383 1.00 0.00 O ATOM 423 CB ASP A 27 -5.653 4.690 -4.712 1.00 0.00 C ATOM 424 CG ASP A 27 -6.751 5.714 -4.500 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.294 6.219 -5.504 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.068 6.011 -3.328 1.00 0.00 O ATOM 0 H ASP A 27 -3.665 3.406 -5.522 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.400 6.205 -5.628 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.918 4.046 -5.551 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.581 4.052 -3.831 1.00 0.00 H new ATOM 431 N HIS A 28 -3.158 4.932 -2.861 1.00 0.00 N ATOM 432 CA HIS A 28 -2.589 5.321 -1.572 1.00 0.00 C ATOM 433 C HIS A 28 -1.103 5.662 -1.678 1.00 0.00 C ATOM 434 O HIS A 28 -0.452 5.926 -0.668 1.00 0.00 O ATOM 435 CB HIS A 28 -2.796 4.216 -0.533 1.00 0.00 C ATOM 436 CG HIS A 28 -4.233 3.969 -0.179 1.00 0.00 C ATOM 437 ND1 HIS A 28 -4.962 4.798 0.648 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.067 2.957 -0.519 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.179 4.302 0.803 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.264 3.185 0.105 1.00 0.00 N ATOM 0 H HIS A 28 -3.103 3.935 -3.070 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.115 6.220 -1.252 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.362 3.290 -0.911 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.249 4.477 0.373 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.617 5.658 1.073 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.831 2.123 -1.164 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -6.968 4.737 1.399 1.00 0.00 H new ATOM 448 N VAL A 29 -0.572 5.663 -2.896 1.00 0.00 N ATOM 449 CA VAL A 29 0.837 5.982 -3.112 1.00 0.00 C ATOM 450 C VAL A 29 1.150 6.087 -4.593 1.00 0.00 C ATOM 451 O VAL A 29 1.984 5.356 -5.129 1.00 0.00 O ATOM 452 CB VAL A 29 1.772 4.946 -2.469 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.169 5.403 -1.080 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.114 3.576 -2.432 1.00 0.00 C ATOM 0 H VAL A 29 -1.092 5.448 -3.746 1.00 0.00 H new ATOM 0 HA VAL A 29 1.012 6.945 -2.633 1.00 0.00 H new ATOM 0 HB VAL A 29 2.674 4.859 -3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.832 4.664 -0.629 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.685 6.361 -1.146 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.276 5.513 -0.464 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.794 2.858 -1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.195 3.630 -1.849 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.881 3.257 -3.448 1.00 0.00 H new ATOM 464 N SER A 30 0.469 7.007 -5.242 1.00 0.00 N ATOM 465 CA SER A 30 0.643 7.242 -6.661 1.00 0.00 C ATOM 466 C SER A 30 2.073 7.669 -6.980 1.00 0.00 C ATOM 467 O SER A 30 2.576 7.413 -8.074 1.00 0.00 O ATOM 468 CB SER A 30 -0.336 8.318 -7.097 1.00 0.00 C ATOM 469 OG SER A 30 -0.333 8.485 -8.504 1.00 0.00 O ATOM 0 H SER A 30 -0.222 7.614 -4.801 1.00 0.00 H new ATOM 0 HA SER A 30 0.450 6.316 -7.203 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.340 8.055 -6.763 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.078 9.262 -6.617 1.00 0.00 H new ATOM 0 HG SER A 30 -0.974 9.183 -8.752 1.00 0.00 H new ATOM 475 N GLN A 31 2.720 8.324 -6.016 1.00 0.00 N ATOM 476 CA GLN A 31 4.096 8.796 -6.183 1.00 0.00 C ATOM 477 C GLN A 31 4.304 9.435 -7.555 1.00 0.00 C ATOM 478 O GLN A 31 4.628 8.752 -8.526 1.00 0.00 O ATOM 479 CB GLN A 31 5.089 7.647 -5.981 1.00 0.00 C ATOM 480 CG GLN A 31 4.750 6.392 -6.771 1.00 0.00 C ATOM 481 CD GLN A 31 5.818 5.323 -6.651 1.00 0.00 C ATOM 482 OE1 GLN A 31 6.587 5.302 -5.689 1.00 0.00 O ATOM 483 NE2 GLN A 31 5.872 4.427 -7.630 1.00 0.00 N ATOM 0 H GLN A 31 2.312 8.541 -5.107 1.00 0.00 H new ATOM 0 HA GLN A 31 4.277 9.557 -5.424 1.00 0.00 H new ATOM 0 HB2 GLN A 31 6.085 7.986 -6.267 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.129 7.397 -4.921 1.00 0.00 H new ATOM 0 HG2 GLN A 31 3.799 5.992 -6.420 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.618 6.652 -7.821 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.215 4.482 -8.408 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.570 3.684 -7.603 1.00 0.00 H new ATOM 492 N ASP A 32 4.115 10.748 -7.625 1.00 0.00 N ATOM 493 CA ASP A 32 4.280 11.478 -8.877 1.00 0.00 C ATOM 494 C ASP A 32 5.736 11.464 -9.330 1.00 0.00 C ATOM 495 O ASP A 32 6.024 11.359 -10.523 1.00 0.00 O ATOM 496 CB ASP A 32 3.799 12.921 -8.717 1.00 0.00 C ATOM 497 CG ASP A 32 4.402 13.600 -7.503 1.00 0.00 C ATOM 498 OD1 ASP A 32 3.922 13.343 -6.379 1.00 0.00 O ATOM 499 OD2 ASP A 32 5.356 14.388 -7.677 1.00 0.00 O ATOM 0 H ASP A 32 3.848 11.329 -6.830 1.00 0.00 H new ATOM 0 HA ASP A 32 3.677 10.982 -9.638 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.056 13.488 -9.612 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.712 12.932 -8.634 1.00 0.00 H new ATOM 504 N PHE A 33 6.651 11.575 -8.373 1.00 0.00 N ATOM 505 CA PHE A 33 8.079 11.579 -8.677 1.00 0.00 C ATOM 506 C PHE A 33 8.808 10.437 -7.967 1.00 0.00 C ATOM 507 O PHE A 33 9.959 10.139 -8.284 1.00 0.00 O ATOM 508 CB PHE A 33 8.699 12.921 -8.284 1.00 0.00 C ATOM 509 CG PHE A 33 9.274 13.678 -9.447 1.00 0.00 C ATOM 510 CD1 PHE A 33 10.088 13.042 -10.369 1.00 0.00 C ATOM 511 CD2 PHE A 33 9.000 15.026 -9.617 1.00 0.00 C ATOM 512 CE1 PHE A 33 10.619 13.735 -11.441 1.00 0.00 C ATOM 513 CE2 PHE A 33 9.527 15.724 -10.687 1.00 0.00 C ATOM 514 CZ PHE A 33 10.338 15.078 -11.600 1.00 0.00 C ATOM 0 H PHE A 33 6.431 11.663 -7.381 1.00 0.00 H new ATOM 0 HA PHE A 33 8.190 11.431 -9.751 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.940 13.535 -7.800 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.485 12.748 -7.549 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.311 11.992 -10.249 1.00 0.00 H new ATOM 0 HD2 PHE A 33 8.368 15.536 -8.906 1.00 0.00 H new ATOM 0 HE1 PHE A 33 11.253 13.227 -12.153 1.00 0.00 H new ATOM 0 HE2 PHE A 33 9.305 16.774 -10.809 1.00 0.00 H new ATOM 0 HZ PHE A 33 10.751 15.622 -12.436 1.00 0.00 H new ATOM 524 N LYS A 34 8.136 9.802 -7.004 1.00 0.00 N ATOM 525 CA LYS A 34 8.722 8.695 -6.248 1.00 0.00 C ATOM 526 C LYS A 34 10.165 8.996 -5.845 1.00 0.00 C ATOM 527 O LYS A 34 11.102 8.703 -6.588 1.00 0.00 O ATOM 528 CB LYS A 34 8.663 7.397 -7.059 1.00 0.00 C ATOM 529 CG LYS A 34 9.182 7.533 -8.482 1.00 0.00 C ATOM 530 CD LYS A 34 9.203 6.192 -9.198 1.00 0.00 C ATOM 531 CE LYS A 34 9.065 6.362 -10.702 1.00 0.00 C ATOM 532 NZ LYS A 34 8.354 5.213 -11.327 1.00 0.00 N ATOM 0 H LYS A 34 7.182 10.037 -6.729 1.00 0.00 H new ATOM 0 HA LYS A 34 8.135 8.572 -5.338 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.243 6.632 -6.543 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.631 7.047 -7.091 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.554 8.232 -9.034 1.00 0.00 H new ATOM 0 HG3 LYS A 34 10.188 7.953 -8.465 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.135 5.673 -8.973 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.392 5.567 -8.825 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.523 7.284 -10.915 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.054 6.463 -11.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.280 5.367 -12.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.884 4.337 -11.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.401 5.132 -10.920 1.00 0.00 H new ATOM 546 N HIS A 35 10.335 9.583 -4.665 1.00 0.00 N ATOM 547 CA HIS A 35 11.662 9.924 -4.165 1.00 0.00 C ATOM 548 C HIS A 35 12.446 8.664 -3.800 1.00 0.00 C ATOM 549 O HIS A 35 12.014 7.881 -2.954 1.00 0.00 O ATOM 550 CB HIS A 35 11.549 10.838 -2.944 1.00 0.00 C ATOM 551 CG HIS A 35 10.648 12.015 -3.158 1.00 0.00 C ATOM 552 ND1 HIS A 35 10.979 13.078 -3.971 1.00 0.00 N ATOM 553 CD2 HIS A 35 9.420 12.293 -2.661 1.00 0.00 C ATOM 554 CE1 HIS A 35 9.995 13.960 -3.964 1.00 0.00 C ATOM 555 NE2 HIS A 35 9.037 13.506 -3.177 1.00 0.00 N ATOM 0 H HIS A 35 9.571 9.832 -4.037 1.00 0.00 H new ATOM 0 HA HIS A 35 12.198 10.449 -4.956 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.180 10.257 -2.099 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.543 11.196 -2.675 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.848 11.675 -1.984 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.977 14.892 -4.509 1.00 0.00 H new ATOM 0 HE2 HIS A 35 8.155 13.980 -2.984 1.00 0.00 H new ATOM 564 N PRO A 36 13.615 8.448 -4.432 1.00 0.00 N ATOM 565 CA PRO A 36 14.449 7.274 -4.162 1.00 0.00 C ATOM 566 C PRO A 36 15.182 7.379 -2.829 1.00 0.00 C ATOM 567 O PRO A 36 15.390 6.379 -2.142 1.00 0.00 O ATOM 568 CB PRO A 36 15.445 7.278 -5.321 1.00 0.00 C ATOM 569 CG PRO A 36 15.565 8.711 -5.706 1.00 0.00 C ATOM 570 CD PRO A 36 14.213 9.326 -5.458 1.00 0.00 C ATOM 0 HA PRO A 36 13.859 6.360 -4.090 1.00 0.00 H new ATOM 0 HB2 PRO A 36 16.408 6.867 -5.018 1.00 0.00 H new ATOM 0 HB3 PRO A 36 15.087 6.672 -6.154 1.00 0.00 H new ATOM 0 HG2 PRO A 36 16.334 9.210 -5.116 1.00 0.00 H new ATOM 0 HG3 PRO A 36 15.852 8.810 -6.753 1.00 0.00 H new ATOM 0 HD2 PRO A 36 14.299 10.354 -5.106 1.00 0.00 H new ATOM 0 HD3 PRO A 36 13.611 9.350 -6.366 1.00 0.00 H new ATOM 578 N MET A 37 15.573 8.598 -2.469 1.00 0.00 N ATOM 579 CA MET A 37 16.285 8.835 -1.219 1.00 0.00 C ATOM 580 C MET A 37 15.444 8.401 -0.023 1.00 0.00 C ATOM 581 O MET A 37 15.793 7.454 0.682 1.00 0.00 O ATOM 582 CB MET A 37 16.650 10.315 -1.089 1.00 0.00 C ATOM 583 CG MET A 37 17.980 10.672 -1.731 1.00 0.00 C ATOM 584 SD MET A 37 18.098 12.421 -2.156 1.00 0.00 S ATOM 585 CE MET A 37 19.639 12.860 -1.356 1.00 0.00 C ATOM 0 H MET A 37 15.408 9.437 -3.026 1.00 0.00 H new ATOM 0 HA MET A 37 17.199 8.241 -1.232 1.00 0.00 H new ATOM 0 HB2 MET A 37 15.863 10.916 -1.545 1.00 0.00 H new ATOM 0 HB3 MET A 37 16.683 10.581 -0.032 1.00 0.00 H new ATOM 0 HG2 MET A 37 18.790 10.412 -1.049 1.00 0.00 H new ATOM 0 HG3 MET A 37 18.117 10.073 -2.631 1.00 0.00 H new ATOM 0 HE1 MET A 37 19.851 13.915 -1.528 1.00 0.00 H new ATOM 0 HE2 MET A 37 19.558 12.676 -0.285 1.00 0.00 H new ATOM 0 HE3 MET A 37 20.448 12.256 -1.768 1.00 0.00 H new ATOM 595 N GLU A 38 14.335 9.099 0.199 1.00 0.00 N ATOM 596 CA GLU A 38 13.444 8.787 1.310 1.00 0.00 C ATOM 597 C GLU A 38 12.777 7.425 1.109 1.00 0.00 C ATOM 598 O GLU A 38 11.954 7.258 0.209 1.00 0.00 O ATOM 599 CB GLU A 38 12.377 9.876 1.454 1.00 0.00 C ATOM 600 CG GLU A 38 12.515 10.697 2.725 1.00 0.00 C ATOM 601 CD GLU A 38 12.209 12.166 2.506 1.00 0.00 C ATOM 602 OE1 GLU A 38 11.551 12.771 3.378 1.00 0.00 O ATOM 603 OE2 GLU A 38 12.628 12.711 1.463 1.00 0.00 O ATOM 0 H GLU A 38 14.032 9.885 -0.376 1.00 0.00 H new ATOM 0 HA GLU A 38 14.039 8.747 2.222 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.431 10.542 0.593 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.391 9.412 1.436 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.843 10.299 3.485 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.529 10.594 3.111 1.00 0.00 H new ATOM 610 N PRO A 39 13.123 6.429 1.946 1.00 0.00 N ATOM 611 CA PRO A 39 12.549 5.082 1.849 1.00 0.00 C ATOM 612 C PRO A 39 11.026 5.095 1.922 1.00 0.00 C ATOM 613 O PRO A 39 10.429 6.008 2.492 1.00 0.00 O ATOM 614 CB PRO A 39 13.132 4.350 3.061 1.00 0.00 C ATOM 615 CG PRO A 39 14.376 5.097 3.394 1.00 0.00 C ATOM 616 CD PRO A 39 14.097 6.532 3.049 1.00 0.00 C ATOM 0 HA PRO A 39 12.788 4.610 0.896 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.434 4.352 3.898 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.347 3.307 2.828 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.625 4.990 4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.225 4.716 2.826 1.00 0.00 H new ATOM 0 HD2 PRO A 39 13.687 7.078 3.899 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.002 7.055 2.740 1.00 0.00 H new ATOM 624 N LEU A 40 10.404 4.074 1.343 1.00 0.00 N ATOM 625 CA LEU A 40 8.951 3.966 1.343 1.00 0.00 C ATOM 626 C LEU A 40 8.473 3.162 2.551 1.00 0.00 C ATOM 627 O LEU A 40 8.838 2.000 2.724 1.00 0.00 O ATOM 628 CB LEU A 40 8.472 3.318 0.042 1.00 0.00 C ATOM 629 CG LEU A 40 7.551 4.193 -0.813 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.492 3.672 -2.243 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.157 4.256 -0.205 1.00 0.00 C ATOM 0 H LEU A 40 10.884 3.310 0.868 1.00 0.00 H new ATOM 0 HA LEU A 40 8.526 4.968 1.411 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.343 3.044 -0.553 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.948 2.394 0.285 1.00 0.00 H new ATOM 0 HG LEU A 40 7.960 5.203 -0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.833 4.307 -2.835 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.492 3.684 -2.676 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.109 2.652 -2.243 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.517 4.882 -0.827 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.738 3.251 -0.150 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.216 4.680 0.797 1.00 0.00 H new ATOM 643 N ALA A 41 7.671 3.804 3.393 1.00 0.00 N ATOM 644 CA ALA A 41 7.153 3.178 4.605 1.00 0.00 C ATOM 645 C ALA A 41 5.645 2.956 4.534 1.00 0.00 C ATOM 646 O ALA A 41 4.932 3.684 3.844 1.00 0.00 O ATOM 647 CB ALA A 41 7.505 4.020 5.822 1.00 0.00 C ATOM 0 H ALA A 41 7.363 4.767 3.257 1.00 0.00 H new ATOM 0 HA ALA A 41 7.623 2.199 4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.113 3.543 6.720 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.588 4.109 5.902 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.066 5.012 5.717 1.00 0.00 H new ATOM 653 N CYS A 42 5.165 1.946 5.261 1.00 0.00 N ATOM 654 CA CYS A 42 3.740 1.632 5.287 1.00 0.00 C ATOM 655 C CYS A 42 2.962 2.831 5.810 1.00 0.00 C ATOM 656 O CYS A 42 3.433 3.554 6.688 1.00 0.00 O ATOM 657 CB CYS A 42 3.480 0.416 6.179 1.00 0.00 C ATOM 658 SG CYS A 42 1.985 -0.521 5.762 1.00 0.00 S ATOM 0 H CYS A 42 5.742 1.334 5.838 1.00 0.00 H new ATOM 0 HA CYS A 42 3.411 1.400 4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.340 -0.252 6.120 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.406 0.750 7.214 1.00 0.00 H new ATOM 663 N ASN A 43 1.791 3.062 5.236 1.00 0.00 N ATOM 664 CA ASN A 43 0.972 4.204 5.614 1.00 0.00 C ATOM 665 C ASN A 43 -0.290 3.787 6.360 1.00 0.00 C ATOM 666 O ASN A 43 -1.354 4.379 6.175 1.00 0.00 O ATOM 667 CB ASN A 43 0.614 5.002 4.361 1.00 0.00 C ATOM 668 CG ASN A 43 1.840 5.308 3.519 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.278 6.456 3.438 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.404 4.280 2.886 1.00 0.00 N ATOM 0 H ASN A 43 1.387 2.474 4.507 1.00 0.00 H new ATOM 0 HA ASN A 43 1.551 4.825 6.298 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.105 4.440 3.765 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.129 5.935 4.650 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.231 4.429 2.307 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.009 3.344 2.980 1.00 0.00 H new ATOM 677 N TRP A 44 -0.167 2.780 7.218 1.00 0.00 N ATOM 678 CA TRP A 44 -1.302 2.312 8.002 1.00 0.00 C ATOM 679 C TRP A 44 -1.316 2.990 9.370 1.00 0.00 C ATOM 680 O TRP A 44 -0.267 3.332 9.915 1.00 0.00 O ATOM 681 CB TRP A 44 -1.266 0.790 8.151 1.00 0.00 C ATOM 682 CG TRP A 44 -2.456 0.113 7.540 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.687 -0.055 8.106 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.528 -0.482 6.240 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.518 -0.723 7.240 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.830 -0.996 6.087 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.618 -0.632 5.190 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.242 -1.648 4.928 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -2.029 -1.278 4.040 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.331 -1.779 3.916 1.00 0.00 C ATOM 0 H TRP A 44 0.703 2.275 7.387 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.219 2.577 7.476 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.358 0.406 7.686 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.214 0.535 9.210 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.967 0.288 9.091 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.489 -0.975 7.425 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.612 -0.250 5.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.245 -2.037 4.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.334 -1.399 3.222 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.621 -2.279 3.004 1.00 0.00 H new ATOM 701 N GLU A 45 -2.512 3.202 9.906 1.00 0.00 N ATOM 702 CA GLU A 45 -2.672 3.864 11.197 1.00 0.00 C ATOM 703 C GLU A 45 -1.920 3.150 12.320 1.00 0.00 C ATOM 704 O GLU A 45 -1.252 3.793 13.129 1.00 0.00 O ATOM 705 CB GLU A 45 -4.157 3.968 11.555 1.00 0.00 C ATOM 706 CG GLU A 45 -4.939 2.690 11.297 1.00 0.00 C ATOM 707 CD GLU A 45 -5.547 2.112 12.560 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.780 2.217 12.727 1.00 0.00 O ATOM 709 OE2 GLU A 45 -4.790 1.556 13.383 1.00 0.00 O ATOM 0 H GLU A 45 -3.389 2.924 9.465 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.242 4.861 11.099 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.250 4.234 12.608 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.604 4.779 10.981 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.732 2.893 10.577 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.279 1.950 10.845 1.00 0.00 H new ATOM 716 N ASP A 46 -2.047 1.828 12.387 1.00 0.00 N ATOM 717 CA ASP A 46 -1.391 1.058 13.443 1.00 0.00 C ATOM 718 C ASP A 46 -0.116 0.371 12.957 1.00 0.00 C ATOM 719 O ASP A 46 0.780 0.088 13.752 1.00 0.00 O ATOM 720 CB ASP A 46 -2.356 0.013 14.007 1.00 0.00 C ATOM 721 CG ASP A 46 -2.952 -0.867 12.926 1.00 0.00 C ATOM 722 OD1 ASP A 46 -2.560 -2.050 12.841 1.00 0.00 O ATOM 723 OD2 ASP A 46 -3.811 -0.374 12.165 1.00 0.00 O ATOM 0 H ASP A 46 -2.592 1.270 11.730 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.106 1.763 14.224 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.830 -0.610 14.730 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.159 0.517 14.545 1.00 0.00 H new ATOM 728 N CYS A 47 -0.039 0.089 11.662 1.00 0.00 N ATOM 729 CA CYS A 47 1.131 -0.583 11.105 1.00 0.00 C ATOM 730 C CYS A 47 2.344 0.340 11.049 1.00 0.00 C ATOM 731 O CYS A 47 2.232 1.517 10.708 1.00 0.00 O ATOM 732 CB CYS A 47 0.833 -1.122 9.706 1.00 0.00 C ATOM 733 SG CYS A 47 2.028 -2.346 9.129 1.00 0.00 S ATOM 0 H CYS A 47 -0.766 0.312 10.982 1.00 0.00 H new ATOM 0 HA CYS A 47 1.366 -1.414 11.770 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.161 -1.569 9.703 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.811 -0.289 9.003 1.00 0.00 H new ATOM 738 N ASP A 48 3.507 -0.220 11.370 1.00 0.00 N ATOM 739 CA ASP A 48 4.758 0.527 11.345 1.00 0.00 C ATOM 740 C ASP A 48 5.721 -0.091 10.333 1.00 0.00 C ATOM 741 O ASP A 48 6.939 0.044 10.452 1.00 0.00 O ATOM 742 CB ASP A 48 5.398 0.544 12.734 1.00 0.00 C ATOM 743 CG ASP A 48 4.891 1.687 13.591 1.00 0.00 C ATOM 744 OD1 ASP A 48 3.718 2.081 13.420 1.00 0.00 O ATOM 745 OD2 ASP A 48 5.666 2.187 14.433 1.00 0.00 O ATOM 0 H ASP A 48 3.608 -1.195 11.652 1.00 0.00 H new ATOM 0 HA ASP A 48 4.542 1.553 11.047 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.194 -0.401 13.237 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.480 0.623 12.631 1.00 0.00 H new ATOM 750 N PHE A 49 5.156 -0.772 9.340 1.00 0.00 N ATOM 751 CA PHE A 49 5.941 -1.423 8.298 1.00 0.00 C ATOM 752 C PHE A 49 6.713 -0.401 7.473 1.00 0.00 C ATOM 753 O PHE A 49 6.220 0.690 7.194 1.00 0.00 O ATOM 754 CB PHE A 49 5.043 -2.268 7.393 1.00 0.00 C ATOM 755 CG PHE A 49 5.715 -2.711 6.123 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.452 -3.877 6.099 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.609 -1.967 4.959 1.00 0.00 C ATOM 758 CE1 PHE A 49 7.072 -4.299 4.938 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.225 -2.380 3.798 1.00 0.00 C ATOM 760 CZ PHE A 49 6.957 -3.547 3.785 1.00 0.00 C ATOM 0 H PHE A 49 4.148 -0.887 9.236 1.00 0.00 H new ATOM 0 HA PHE A 49 6.661 -2.080 8.785 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.710 -3.148 7.944 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.151 -1.694 7.141 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.546 -4.467 6.999 1.00 0.00 H new ATOM 0 HD2 PHE A 49 5.036 -1.051 4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.645 -5.214 4.932 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.134 -1.789 2.899 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.440 -3.873 2.876 1.00 0.00 H new ATOM 770 N LEU A 50 7.930 -0.768 7.093 1.00 0.00 N ATOM 771 CA LEU A 50 8.783 0.109 6.301 1.00 0.00 C ATOM 772 C LEU A 50 9.513 -0.675 5.214 1.00 0.00 C ATOM 773 O LEU A 50 9.971 -1.795 5.443 1.00 0.00 O ATOM 774 CB LEU A 50 9.793 0.824 7.200 1.00 0.00 C ATOM 775 CG LEU A 50 10.803 1.708 6.466 1.00 0.00 C ATOM 776 CD1 LEU A 50 11.106 2.960 7.275 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.081 0.933 6.182 1.00 0.00 C ATOM 0 H LEU A 50 8.350 -1.669 7.321 1.00 0.00 H new ATOM 0 HA LEU A 50 8.148 0.853 5.820 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.247 1.439 7.915 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.339 0.075 7.774 1.00 0.00 H new ATOM 0 HG LEU A 50 10.366 2.013 5.515 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.826 3.576 6.736 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.187 3.526 7.427 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.522 2.677 8.242 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.788 1.577 5.659 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.520 0.599 7.122 1.00 0.00 H new ATOM 0 HD23 LEU A 50 11.851 0.067 5.561 1.00 0.00 H new ATOM 789 N GLY A 51 9.617 -0.078 4.031 1.00 0.00 N ATOM 790 CA GLY A 51 10.291 -0.731 2.924 1.00 0.00 C ATOM 791 C GLY A 51 11.235 0.200 2.189 1.00 0.00 C ATOM 792 O GLY A 51 11.224 1.410 2.414 1.00 0.00 O ATOM 0 H GLY A 51 9.246 0.848 3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.850 -1.589 3.298 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.547 -1.115 2.226 1.00 0.00 H new ATOM 796 N ASP A 52 12.055 -0.364 1.308 1.00 0.00 N ATOM 797 CA ASP A 52 13.011 0.425 0.540 1.00 0.00 C ATOM 798 C ASP A 52 12.403 0.894 -0.778 1.00 0.00 C ATOM 799 O ASP A 52 12.736 1.968 -1.279 1.00 0.00 O ATOM 800 CB ASP A 52 14.276 -0.391 0.270 1.00 0.00 C ATOM 801 CG ASP A 52 13.970 -1.748 -0.332 1.00 0.00 C ATOM 802 OD1 ASP A 52 13.863 -1.837 -1.573 1.00 0.00 O ATOM 803 OD2 ASP A 52 13.838 -2.722 0.439 1.00 0.00 O ATOM 0 H ASP A 52 12.077 -1.364 1.108 1.00 0.00 H new ATOM 0 HA ASP A 52 13.271 1.304 1.129 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.927 0.165 -0.405 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.824 -0.525 1.202 1.00 0.00 H new ATOM 808 N ASP A 53 11.510 0.082 -1.337 1.00 0.00 N ATOM 809 CA ASP A 53 10.859 0.418 -2.599 1.00 0.00 C ATOM 810 C ASP A 53 9.347 0.252 -2.496 1.00 0.00 C ATOM 811 O ASP A 53 8.842 -0.360 -1.555 1.00 0.00 O ATOM 812 CB ASP A 53 11.403 -0.461 -3.727 1.00 0.00 C ATOM 813 CG ASP A 53 12.785 -0.031 -4.180 1.00 0.00 C ATOM 814 OD1 ASP A 53 12.934 0.333 -5.365 1.00 0.00 O ATOM 815 OD2 ASP A 53 13.717 -0.058 -3.349 1.00 0.00 O ATOM 0 H ASP A 53 11.221 -0.811 -0.937 1.00 0.00 H new ATOM 0 HA ASP A 53 11.076 1.463 -2.822 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.440 -1.497 -3.391 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.718 -0.425 -4.574 1.00 0.00 H new ATOM 820 N THR A 54 8.629 0.803 -3.470 1.00 0.00 N ATOM 821 CA THR A 54 7.173 0.716 -3.489 1.00 0.00 C ATOM 822 C THR A 54 6.719 -0.737 -3.567 1.00 0.00 C ATOM 823 O THR A 54 5.804 -1.152 -2.854 1.00 0.00 O ATOM 824 CB THR A 54 6.608 1.503 -4.672 1.00 0.00 C ATOM 825 OG1 THR A 54 7.431 2.615 -4.975 1.00 0.00 O ATOM 826 CG2 THR A 54 5.206 2.020 -4.433 1.00 0.00 C ATOM 0 H THR A 54 9.031 1.314 -4.256 1.00 0.00 H new ATOM 0 HA THR A 54 6.795 1.148 -2.562 1.00 0.00 H new ATOM 0 HB THR A 54 6.580 0.796 -5.501 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.869 3.387 -5.196 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.866 2.569 -5.311 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.535 1.181 -4.247 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.205 2.683 -3.568 1.00 0.00 H new ATOM 834 N ALA A 55 7.365 -1.506 -4.436 1.00 0.00 N ATOM 835 CA ALA A 55 7.030 -2.915 -4.606 1.00 0.00 C ATOM 836 C ALA A 55 7.175 -3.673 -3.292 1.00 0.00 C ATOM 837 O ALA A 55 6.395 -4.576 -2.993 1.00 0.00 O ATOM 838 CB ALA A 55 7.907 -3.541 -5.681 1.00 0.00 C ATOM 0 H ALA A 55 8.124 -1.178 -5.034 1.00 0.00 H new ATOM 0 HA ALA A 55 5.989 -2.981 -4.921 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.646 -4.593 -5.797 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.750 -3.022 -6.626 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.954 -3.457 -5.391 1.00 0.00 H new ATOM 844 N SER A 56 8.177 -3.300 -2.508 1.00 0.00 N ATOM 845 CA SER A 56 8.416 -3.947 -1.226 1.00 0.00 C ATOM 846 C SER A 56 7.204 -3.797 -0.312 1.00 0.00 C ATOM 847 O SER A 56 6.897 -4.693 0.475 1.00 0.00 O ATOM 848 CB SER A 56 9.655 -3.353 -0.553 1.00 0.00 C ATOM 849 OG SER A 56 10.416 -4.359 0.092 1.00 0.00 O ATOM 0 H SER A 56 8.835 -2.555 -2.736 1.00 0.00 H new ATOM 0 HA SER A 56 8.586 -5.008 -1.407 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.270 -2.848 -1.298 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.352 -2.599 0.174 1.00 0.00 H new ATOM 0 HG SER A 56 11.203 -3.954 0.513 1.00 0.00 H new ATOM 855 N ILE A 57 6.511 -2.665 -0.424 1.00 0.00 N ATOM 856 CA ILE A 57 5.332 -2.421 0.394 1.00 0.00 C ATOM 857 C ILE A 57 4.169 -3.282 -0.069 1.00 0.00 C ATOM 858 O ILE A 57 3.506 -3.927 0.740 1.00 0.00 O ATOM 859 CB ILE A 57 4.905 -0.934 0.370 1.00 0.00 C ATOM 860 CG1 ILE A 57 6.041 -0.041 0.868 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.658 -0.715 1.217 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.777 1.433 0.660 1.00 0.00 C ATOM 0 H ILE A 57 6.746 -1.910 -1.069 1.00 0.00 H new ATOM 0 HA ILE A 57 5.600 -2.684 1.417 1.00 0.00 H new ATOM 0 HB ILE A 57 4.674 -0.666 -0.661 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.202 -0.228 1.930 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.962 -0.315 0.353 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.377 0.338 1.185 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.841 -1.321 0.825 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.863 -1.005 2.248 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.622 2.010 1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.645 1.632 -0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.874 1.720 1.198 1.00 0.00 H new ATOM 874 N VAL A 58 3.927 -3.291 -1.377 1.00 0.00 N ATOM 875 CA VAL A 58 2.835 -4.068 -1.941 1.00 0.00 C ATOM 876 C VAL A 58 2.955 -5.534 -1.545 1.00 0.00 C ATOM 877 O VAL A 58 1.952 -6.209 -1.310 1.00 0.00 O ATOM 878 CB VAL A 58 2.762 -3.923 -3.480 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.926 -2.465 -3.883 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.797 -4.790 -4.191 1.00 0.00 C ATOM 0 H VAL A 58 4.473 -2.769 -2.062 1.00 0.00 H new ATOM 0 HA VAL A 58 1.907 -3.671 -1.530 1.00 0.00 H new ATOM 0 HB VAL A 58 1.778 -4.273 -3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.872 -2.379 -4.968 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.131 -1.871 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.893 -2.099 -3.537 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.707 -4.654 -5.269 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.797 -4.498 -3.871 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.627 -5.837 -3.942 1.00 0.00 H new ATOM 890 N ASN A 59 4.188 -6.012 -1.445 1.00 0.00 N ATOM 891 CA ASN A 59 4.433 -7.387 -1.044 1.00 0.00 C ATOM 892 C ASN A 59 4.031 -7.563 0.414 1.00 0.00 C ATOM 893 O ASN A 59 3.422 -8.561 0.790 1.00 0.00 O ATOM 894 CB ASN A 59 5.909 -7.745 -1.237 1.00 0.00 C ATOM 895 CG ASN A 59 6.240 -9.139 -0.741 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.406 -10.069 -1.530 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.336 -9.291 0.575 1.00 0.00 N ATOM 0 H ASN A 59 5.030 -5.469 -1.636 1.00 0.00 H new ATOM 0 HA ASN A 59 3.838 -8.055 -1.666 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.162 -7.670 -2.295 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.527 -7.019 -0.709 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.555 -10.206 0.968 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.191 -8.492 1.193 1.00 0.00 H new ATOM 904 N HIS A 60 4.369 -6.573 1.230 1.00 0.00 N ATOM 905 CA HIS A 60 4.033 -6.601 2.645 1.00 0.00 C ATOM 906 C HIS A 60 2.529 -6.421 2.850 1.00 0.00 C ATOM 907 O HIS A 60 1.917 -7.110 3.663 1.00 0.00 O ATOM 908 CB HIS A 60 4.807 -5.513 3.398 1.00 0.00 C ATOM 909 CG HIS A 60 4.101 -5.004 4.621 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.041 -5.712 5.802 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.362 -3.886 4.819 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.288 -5.056 6.668 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.865 -3.946 6.092 1.00 0.00 N ATOM 0 H HIS A 60 4.877 -5.739 0.934 1.00 0.00 H new ATOM 0 HA HIS A 60 4.318 -7.574 3.044 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.780 -5.908 3.690 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.992 -4.678 2.722 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.505 -6.603 5.980 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.196 -3.094 4.104 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.058 -5.374 7.674 1.00 0.00 H new ATOM 921 N ILE A 61 1.946 -5.472 2.122 1.00 0.00 N ATOM 922 CA ILE A 61 0.522 -5.184 2.243 1.00 0.00 C ATOM 923 C ILE A 61 -0.334 -6.407 1.961 1.00 0.00 C ATOM 924 O ILE A 61 -1.292 -6.678 2.676 1.00 0.00 O ATOM 925 CB ILE A 61 0.079 -4.051 1.301 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.064 -2.876 1.384 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.340 -3.616 1.645 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.449 -1.520 1.092 1.00 0.00 C ATOM 0 H ILE A 61 2.438 -4.891 1.443 1.00 0.00 H new ATOM 0 HA ILE A 61 0.375 -4.872 3.277 1.00 0.00 H new ATOM 0 HB ILE A 61 0.081 -4.413 0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.502 -2.855 2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.879 -3.051 0.681 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.647 -2.814 0.974 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.017 -4.462 1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.372 -3.260 2.675 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.215 -0.748 1.173 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.036 -1.517 0.083 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.346 -1.319 1.810 1.00 0.00 H new ATOM 940 N ASN A 62 -0.003 -7.139 0.916 1.00 0.00 N ATOM 941 CA ASN A 62 -0.777 -8.321 0.569 1.00 0.00 C ATOM 942 C ASN A 62 -0.652 -9.397 1.654 1.00 0.00 C ATOM 943 O ASN A 62 -1.613 -10.109 1.946 1.00 0.00 O ATOM 944 CB ASN A 62 -0.340 -8.872 -0.798 1.00 0.00 C ATOM 945 CG ASN A 62 0.509 -10.119 -0.674 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.127 -11.199 -1.124 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.670 -9.966 -0.061 1.00 0.00 N ATOM 0 H ASN A 62 0.785 -6.943 0.298 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.826 -8.032 0.502 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.224 -9.096 -1.396 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.221 -8.106 -1.333 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.294 -10.764 0.056 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.942 -9.050 0.295 1.00 0.00 H new ATOM 954 N ALA A 63 0.544 -9.524 2.230 1.00 0.00 N ATOM 955 CA ALA A 63 0.795 -10.530 3.258 1.00 0.00 C ATOM 956 C ALA A 63 0.296 -10.101 4.633 1.00 0.00 C ATOM 957 O ALA A 63 -0.319 -10.887 5.353 1.00 0.00 O ATOM 958 CB ALA A 63 2.281 -10.849 3.318 1.00 0.00 C ATOM 0 H ALA A 63 1.351 -8.944 2.002 1.00 0.00 H new ATOM 0 HA ALA A 63 0.235 -11.422 2.979 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.461 -11.600 4.087 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.610 -11.232 2.352 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.838 -9.943 3.558 1.00 0.00 H new ATOM 964 N GLN A 64 0.582 -8.857 5.003 1.00 0.00 N ATOM 965 CA GLN A 64 0.178 -8.339 6.304 1.00 0.00 C ATOM 966 C GLN A 64 -1.152 -7.596 6.239 1.00 0.00 C ATOM 967 O GLN A 64 -1.785 -7.361 7.268 1.00 0.00 O ATOM 968 CB GLN A 64 1.269 -7.432 6.875 1.00 0.00 C ATOM 969 CG GLN A 64 2.080 -8.102 7.971 1.00 0.00 C ATOM 970 CD GLN A 64 3.575 -7.927 7.789 1.00 0.00 C ATOM 971 OE1 GLN A 64 4.203 -7.108 8.459 1.00 0.00 O ATOM 972 NE2 GLN A 64 4.153 -8.701 6.878 1.00 0.00 N ATOM 0 H GLN A 64 1.091 -8.191 4.422 1.00 0.00 H new ATOM 0 HA GLN A 64 0.039 -9.193 6.966 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.938 -7.126 6.071 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.811 -6.526 7.271 1.00 0.00 H new ATOM 0 HG2 GLN A 64 1.786 -7.691 8.937 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.844 -9.166 7.992 1.00 0.00 H new ATOM 0 HE21 GLN A 64 3.593 -9.367 6.345 1.00 0.00 H new ATOM 0 HE22 GLN A 64 5.157 -8.630 6.711 1.00 0.00 H new ATOM 981 N HIS A 65 -1.580 -7.230 5.036 1.00 0.00 N ATOM 982 CA HIS A 65 -2.849 -6.518 4.877 1.00 0.00 C ATOM 983 C HIS A 65 -3.712 -7.184 3.811 1.00 0.00 C ATOM 984 O HIS A 65 -3.309 -8.253 3.307 1.00 0.00 O ATOM 985 CB HIS A 65 -2.621 -5.043 4.514 1.00 0.00 C ATOM 986 CG HIS A 65 -1.760 -4.286 5.483 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.236 -3.746 6.661 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.449 -3.955 5.428 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.252 -3.114 7.284 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.159 -3.229 6.552 1.00 0.00 N ATOM 991 OXT HIS A 65 -4.785 -6.631 3.490 1.00 0.00 O ATOM 0 H HIS A 65 -1.078 -7.410 4.167 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.369 -6.561 5.834 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.164 -4.992 3.526 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.589 -4.546 4.443 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.195 -3.822 6.999 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.243 -4.216 4.641 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.330 -2.594 8.228 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -7.810 1.938 -0.103 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.691 -2.534 6.869 1.00 0.00 ZN