USER MOD reduce.3.24.130724 H: found=0, std=0, add=546, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 545 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 SER OG : rot 156:sc= 0.218 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0.152 USER MOD Single : A 7 ASN : amide:sc= -0.26 K(o=-0.26,f=-2.8!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.057 USER MOD Single : A 12 MET CE :methyl 143:sc= -0.203 (180deg=-2.1!) USER MOD Single : A 14 ASN : amide:sc= -0.107 K(o=-0.11,f=-0.76) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -1.99 X(o=-2,f=-2.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -4.36 K(o=-4.4,f=-6!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 61:sc= 1.29 USER MOD Single : A 35 ASN : amide:sc=-0.00789 K(o=-0.0079,f=-0.61) USER MOD Single : A 41 GLN : amide:sc= -0.0413 X(o=-0.041,f=-0.24) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.24 X(o=-0.24,f=0) USER MOD Single : A 51 SER OG : rot 158:sc= 0.492 USER MOD Single : A 52 ASN : amide:sc= -1.99 K(o=-2,f=-4!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -1.32 K(o=-1.3,f=-0.15!) USER MOD Single : A 61 ASN : amide:sc= -0.629 K(o=-0.63,f=0) USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HE2:sc= -1.2 K(o=-1.2,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 3 -12.216 12.370 -4.429 1.00 0.00 N ATOM 38 CA PRO A 3 -11.288 11.872 -3.386 1.00 0.00 C ATOM 39 C PRO A 3 -9.886 12.438 -3.620 1.00 0.00 C ATOM 40 O PRO A 3 -9.266 12.189 -4.637 1.00 0.00 O ATOM 41 CB PRO A 3 -11.295 10.354 -3.547 1.00 0.00 C ATOM 42 CG PRO A 3 -11.748 10.076 -4.992 1.00 0.00 C ATOM 43 CD PRO A 3 -12.468 11.345 -5.478 1.00 0.00 C ATOM 0 HA PRO A 3 -11.586 12.173 -2.382 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.304 9.939 -3.363 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.973 9.890 -2.831 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.893 9.847 -5.629 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.414 9.214 -5.030 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.083 11.669 -6.445 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -13.536 11.167 -5.604 1.00 0.00 H new ATOM 51 N ALA A 4 -9.390 13.205 -2.685 1.00 0.00 N ATOM 52 CA ALA A 4 -8.033 13.805 -2.838 1.00 0.00 C ATOM 53 C ALA A 4 -6.969 12.704 -2.870 1.00 0.00 C ATOM 54 O ALA A 4 -5.891 12.900 -3.397 1.00 0.00 O ATOM 55 CB ALA A 4 -7.762 14.740 -1.658 1.00 0.00 C ATOM 0 H ALA A 4 -9.870 13.443 -1.817 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.992 14.364 -3.773 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.771 15.182 -1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.512 15.531 -1.641 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.809 14.175 -0.727 1.00 0.00 H new ATOM 61 N PHE A 5 -7.256 11.555 -2.309 1.00 0.00 N ATOM 62 CA PHE A 5 -6.253 10.449 -2.308 1.00 0.00 C ATOM 63 C PHE A 5 -6.120 9.868 -3.718 1.00 0.00 C ATOM 64 O PHE A 5 -5.026 9.627 -4.191 1.00 0.00 O ATOM 65 CB PHE A 5 -6.698 9.350 -1.340 1.00 0.00 C ATOM 66 CG PHE A 5 -5.600 8.317 -1.214 1.00 0.00 C ATOM 67 CD1 PHE A 5 -4.477 8.579 -0.418 1.00 0.00 C ATOM 68 CD2 PHE A 5 -5.706 7.099 -1.897 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.461 7.622 -0.307 1.00 0.00 C ATOM 70 CE2 PHE A 5 -4.690 6.144 -1.785 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.568 6.404 -0.991 1.00 0.00 C ATOM 0 H PHE A 5 -8.142 11.337 -1.852 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.288 10.842 -1.989 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.923 9.779 -0.364 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.614 8.881 -1.700 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.395 9.518 0.109 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.572 6.897 -2.510 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.595 7.823 0.306 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.772 5.205 -2.312 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.784 5.666 -0.905 1.00 0.00 H new ATOM 81 N VAL A 6 -7.221 9.638 -4.388 1.00 0.00 N ATOM 82 CA VAL A 6 -7.152 9.068 -5.768 1.00 0.00 C ATOM 83 C VAL A 6 -6.473 10.076 -6.700 1.00 0.00 C ATOM 84 O VAL A 6 -5.710 9.705 -7.572 1.00 0.00 O ATOM 85 CB VAL A 6 -8.563 8.767 -6.274 1.00 0.00 C ATOM 86 CG1 VAL A 6 -8.479 8.055 -7.624 1.00 0.00 C ATOM 87 CG2 VAL A 6 -9.282 7.862 -5.271 1.00 0.00 C ATOM 0 H VAL A 6 -8.162 9.820 -4.040 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.575 8.143 -5.750 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.114 9.701 -6.386 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.485 7.840 -7.985 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.965 8.695 -8.341 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.928 7.122 -7.509 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -10.288 7.647 -5.631 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.729 6.929 -5.161 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -9.342 8.364 -4.306 1.00 0.00 H new ATOM 97 N ASN A 7 -6.734 11.349 -6.516 1.00 0.00 N ATOM 98 CA ASN A 7 -6.092 12.384 -7.386 1.00 0.00 C ATOM 99 C ASN A 7 -4.574 12.295 -7.228 1.00 0.00 C ATOM 100 O ASN A 7 -3.848 12.155 -8.194 1.00 0.00 O ATOM 101 CB ASN A 7 -6.566 13.779 -6.963 1.00 0.00 C ATOM 102 CG ASN A 7 -8.083 13.898 -7.153 1.00 0.00 C ATOM 103 OD1 ASN A 7 -8.748 12.938 -7.496 1.00 0.00 O ATOM 104 ND2 ASN A 7 -8.665 15.047 -6.941 1.00 0.00 N ATOM 0 H ASN A 7 -7.363 11.715 -5.801 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.368 12.210 -8.426 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.307 13.959 -5.920 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.056 14.540 -7.554 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.674 15.138 -7.063 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.111 15.854 -6.653 1.00 0.00 H new ATOM 111 N LYS A 8 -4.094 12.362 -6.013 1.00 0.00 N ATOM 112 CA LYS A 8 -2.626 12.264 -5.783 1.00 0.00 C ATOM 113 C LYS A 8 -2.139 10.854 -6.159 1.00 0.00 C ATOM 114 O LYS A 8 -0.959 10.636 -6.358 1.00 0.00 O ATOM 115 CB LYS A 8 -2.315 12.552 -4.308 1.00 0.00 C ATOM 116 CG LYS A 8 -3.030 11.540 -3.407 1.00 0.00 C ATOM 117 CD LYS A 8 -2.726 11.867 -1.943 1.00 0.00 C ATOM 118 CE LYS A 8 -3.636 13.006 -1.474 1.00 0.00 C ATOM 119 NZ LYS A 8 -2.889 13.880 -0.526 1.00 0.00 N ATOM 0 H LYS A 8 -4.658 12.480 -5.171 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.111 12.997 -6.404 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.239 12.503 -4.140 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.631 13.563 -4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.105 11.573 -3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.700 10.528 -3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.881 10.984 -1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.680 12.154 -1.833 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.978 13.588 -2.330 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.524 12.600 -0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.506 14.654 -0.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.583 13.320 0.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.055 14.277 -1.004 1.00 0.00 H new ATOM 133 N LEU A 9 -3.038 9.899 -6.264 1.00 0.00 N ATOM 134 CA LEU A 9 -2.629 8.512 -6.633 1.00 0.00 C ATOM 135 C LEU A 9 -2.229 8.479 -8.109 1.00 0.00 C ATOM 136 O LEU A 9 -1.391 7.693 -8.517 1.00 0.00 O ATOM 137 CB LEU A 9 -3.799 7.554 -6.396 1.00 0.00 C ATOM 138 CG LEU A 9 -3.293 6.110 -6.420 1.00 0.00 C ATOM 139 CD1 LEU A 9 -2.466 5.836 -5.161 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.488 5.152 -6.465 1.00 0.00 C ATOM 0 H LEU A 9 -4.038 10.026 -6.109 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.782 8.205 -6.019 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.270 7.769 -5.437 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.560 7.696 -7.163 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.671 5.958 -7.302 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.106 4.807 -5.179 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.616 6.517 -5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.087 5.988 -4.278 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.129 4.123 -6.482 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.110 5.305 -5.583 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.076 5.346 -7.362 1.00 0.00 H new ATOM 152 N TRP A 10 -2.818 9.338 -8.911 1.00 0.00 N ATOM 153 CA TRP A 10 -2.476 9.378 -10.363 1.00 0.00 C ATOM 154 C TRP A 10 -1.306 10.348 -10.577 1.00 0.00 C ATOM 155 O TRP A 10 -1.361 11.248 -11.393 1.00 0.00 O ATOM 156 CB TRP A 10 -3.689 9.849 -11.173 1.00 0.00 C ATOM 157 CG TRP A 10 -4.914 9.058 -10.818 1.00 0.00 C ATOM 158 CD1 TRP A 10 -6.164 9.575 -10.785 1.00 0.00 C ATOM 159 CD2 TRP A 10 -5.049 7.645 -10.457 1.00 0.00 C ATOM 160 NE1 TRP A 10 -7.054 8.580 -10.431 1.00 0.00 N ATOM 161 CE2 TRP A 10 -6.418 7.375 -10.215 1.00 0.00 C ATOM 162 CE3 TRP A 10 -4.134 6.579 -10.312 1.00 0.00 C ATOM 163 CZ2 TRP A 10 -6.864 6.105 -9.847 1.00 0.00 C ATOM 164 CZ3 TRP A 10 -4.583 5.300 -9.942 1.00 0.00 C ATOM 165 CH2 TRP A 10 -5.944 5.064 -9.709 1.00 0.00 C ATOM 0 H TRP A 10 -3.523 10.014 -8.617 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.193 8.380 -10.697 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.868 10.907 -10.984 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.482 9.746 -12.238 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.424 10.601 -11.001 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.060 8.719 -10.340 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.082 6.748 -10.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.915 5.928 -9.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.873 4.493 -9.836 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.281 4.079 -9.423 1.00 0.00 H new ATOM 176 N SER A 11 -0.245 10.150 -9.847 1.00 0.00 N ATOM 177 CA SER A 11 0.959 11.013 -9.970 1.00 0.00 C ATOM 178 C SER A 11 2.153 10.179 -9.520 1.00 0.00 C ATOM 179 O SER A 11 3.159 10.086 -10.197 1.00 0.00 O ATOM 180 CB SER A 11 0.817 12.241 -9.071 1.00 0.00 C ATOM 181 OG SER A 11 -0.322 12.990 -9.473 1.00 0.00 O ATOM 0 H SER A 11 -0.162 9.407 -9.153 1.00 0.00 H new ATOM 0 HA SER A 11 1.086 11.358 -10.996 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.715 11.934 -8.030 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.713 12.858 -9.135 1.00 0.00 H new ATOM 0 HG SER A 11 -0.416 13.777 -8.897 1.00 0.00 H new ATOM 187 N MET A 12 2.021 9.539 -8.385 1.00 0.00 N ATOM 188 CA MET A 12 3.110 8.665 -7.878 1.00 0.00 C ATOM 189 C MET A 12 2.988 7.302 -8.564 1.00 0.00 C ATOM 190 O MET A 12 3.971 6.620 -8.786 1.00 0.00 O ATOM 191 CB MET A 12 2.968 8.501 -6.360 1.00 0.00 C ATOM 192 CG MET A 12 4.124 7.655 -5.821 1.00 0.00 C ATOM 193 SD MET A 12 4.157 7.758 -4.013 1.00 0.00 S ATOM 194 CE MET A 12 2.797 6.609 -3.693 1.00 0.00 C ATOM 0 H MET A 12 1.196 9.588 -7.787 1.00 0.00 H new ATOM 0 HA MET A 12 4.084 9.105 -8.094 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.965 9.479 -5.878 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.016 8.026 -6.124 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.006 6.618 -6.135 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.070 8.007 -6.233 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.019 6.022 -2.802 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.876 7.170 -3.538 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.676 5.942 -4.546 1.00 0.00 H new ATOM 204 N VAL A 13 1.783 6.905 -8.912 1.00 0.00 N ATOM 205 CA VAL A 13 1.592 5.590 -9.596 1.00 0.00 C ATOM 206 C VAL A 13 1.690 5.769 -11.122 1.00 0.00 C ATOM 207 O VAL A 13 1.394 4.859 -11.874 1.00 0.00 O ATOM 208 CB VAL A 13 0.210 5.020 -9.253 1.00 0.00 C ATOM 209 CG1 VAL A 13 0.164 3.537 -9.634 1.00 0.00 C ATOM 210 CG2 VAL A 13 -0.063 5.163 -7.752 1.00 0.00 C ATOM 0 H VAL A 13 0.928 7.437 -8.750 1.00 0.00 H new ATOM 0 HA VAL A 13 2.370 4.906 -9.256 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.549 5.571 -9.809 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.817 3.129 -9.391 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.347 3.430 -10.703 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.930 2.995 -9.079 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.047 4.755 -7.521 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.697 4.619 -7.191 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.033 6.217 -7.476 1.00 0.00 H new ATOM 220 N ASN A 14 2.103 6.929 -11.587 1.00 0.00 N ATOM 221 CA ASN A 14 2.217 7.160 -13.062 1.00 0.00 C ATOM 222 C ASN A 14 3.156 6.113 -13.680 1.00 0.00 C ATOM 223 O ASN A 14 3.049 5.782 -14.845 1.00 0.00 O ATOM 224 CB ASN A 14 2.773 8.573 -13.311 1.00 0.00 C ATOM 225 CG ASN A 14 1.717 9.431 -14.013 1.00 0.00 C ATOM 226 OD1 ASN A 14 0.538 9.298 -13.754 1.00 0.00 O ATOM 227 ND2 ASN A 14 2.095 10.314 -14.897 1.00 0.00 N ATOM 0 H ASN A 14 2.366 7.725 -11.005 1.00 0.00 H new ATOM 0 HA ASN A 14 1.234 7.070 -13.524 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.058 9.033 -12.365 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.674 8.517 -13.922 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.400 10.892 -15.370 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.085 10.426 -15.115 1.00 0.00 H new ATOM 234 N ASP A 15 4.073 5.588 -12.899 1.00 0.00 N ATOM 235 CA ASP A 15 5.031 4.550 -13.409 1.00 0.00 C ATOM 236 C ASP A 15 6.077 5.169 -14.352 1.00 0.00 C ATOM 237 O ASP A 15 6.916 4.465 -14.884 1.00 0.00 O ATOM 238 CB ASP A 15 4.270 3.436 -14.148 1.00 0.00 C ATOM 239 CG ASP A 15 5.119 2.158 -14.202 1.00 0.00 C ATOM 240 OD1 ASP A 15 6.078 2.064 -13.450 1.00 0.00 O ATOM 241 OD2 ASP A 15 4.794 1.292 -14.997 1.00 0.00 O ATOM 0 H ASP A 15 4.200 5.837 -11.918 1.00 0.00 H new ATOM 0 HA ASP A 15 5.548 4.128 -12.547 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.326 3.233 -13.642 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.026 3.762 -15.159 1.00 0.00 H new ATOM 246 N LYS A 16 6.059 6.470 -14.551 1.00 0.00 N ATOM 247 CA LYS A 16 7.075 7.104 -15.441 1.00 0.00 C ATOM 248 C LYS A 16 8.273 7.518 -14.584 1.00 0.00 C ATOM 249 O LYS A 16 9.415 7.361 -14.973 1.00 0.00 O ATOM 250 CB LYS A 16 6.474 8.337 -16.131 1.00 0.00 C ATOM 251 CG LYS A 16 6.906 8.362 -17.602 1.00 0.00 C ATOM 252 CD LYS A 16 6.136 9.455 -18.347 1.00 0.00 C ATOM 253 CE LYS A 16 6.667 9.568 -19.777 1.00 0.00 C ATOM 254 NZ LYS A 16 6.584 10.987 -20.229 1.00 0.00 N ATOM 0 H LYS A 16 5.385 7.113 -14.135 1.00 0.00 H new ATOM 0 HA LYS A 16 7.390 6.399 -16.210 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.387 8.312 -16.061 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.805 9.246 -15.628 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.978 8.546 -17.673 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.718 7.392 -18.063 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.072 9.220 -18.360 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.246 10.409 -17.830 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.699 9.221 -19.821 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.087 8.929 -20.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.945 11.063 -21.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.593 11.303 -20.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.156 11.586 -19.599 1.00 0.00 H new ATOM 268 N SER A 17 8.010 8.030 -13.409 1.00 0.00 N ATOM 269 CA SER A 17 9.114 8.447 -12.497 1.00 0.00 C ATOM 270 C SER A 17 9.517 7.249 -11.635 1.00 0.00 C ATOM 271 O SER A 17 10.682 7.021 -11.373 1.00 0.00 O ATOM 272 CB SER A 17 8.630 9.585 -11.597 1.00 0.00 C ATOM 273 OG SER A 17 7.291 9.324 -11.192 1.00 0.00 O ATOM 0 H SER A 17 7.070 8.178 -13.041 1.00 0.00 H new ATOM 0 HA SER A 17 9.969 8.790 -13.079 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.276 9.674 -10.724 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.683 10.534 -12.130 1.00 0.00 H new ATOM 0 HG SER A 17 7.104 9.799 -10.356 1.00 0.00 H new ATOM 279 N ASN A 18 8.552 6.479 -11.202 1.00 0.00 N ATOM 280 CA ASN A 18 8.850 5.282 -10.364 1.00 0.00 C ATOM 281 C ASN A 18 8.745 4.030 -11.244 1.00 0.00 C ATOM 282 O ASN A 18 8.132 3.045 -10.878 1.00 0.00 O ATOM 283 CB ASN A 18 7.835 5.202 -9.220 1.00 0.00 C ATOM 284 CG ASN A 18 7.998 6.420 -8.309 1.00 0.00 C ATOM 285 OD1 ASN A 18 9.093 6.915 -8.128 1.00 0.00 O ATOM 286 ND2 ASN A 18 6.948 6.928 -7.725 1.00 0.00 N ATOM 0 H ASN A 18 7.562 6.631 -11.396 1.00 0.00 H new ATOM 0 HA ASN A 18 9.854 5.353 -9.945 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.822 5.167 -9.620 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.985 4.285 -8.650 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.046 7.741 -7.116 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.029 6.513 -7.877 1.00 0.00 H new ATOM 293 N GLU A 19 9.331 4.082 -12.411 1.00 0.00 N ATOM 294 CA GLU A 19 9.270 2.923 -13.352 1.00 0.00 C ATOM 295 C GLU A 19 9.924 1.681 -12.732 1.00 0.00 C ATOM 296 O GLU A 19 9.505 0.567 -12.986 1.00 0.00 O ATOM 297 CB GLU A 19 10.001 3.299 -14.646 1.00 0.00 C ATOM 298 CG GLU A 19 9.855 2.174 -15.674 1.00 0.00 C ATOM 299 CD GLU A 19 10.510 2.597 -16.990 1.00 0.00 C ATOM 300 OE1 GLU A 19 11.519 3.280 -16.933 1.00 0.00 O ATOM 301 OE2 GLU A 19 9.992 2.231 -18.032 1.00 0.00 O ATOM 0 H GLU A 19 9.855 4.886 -12.757 1.00 0.00 H new ATOM 0 HA GLU A 19 8.226 2.689 -13.562 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.592 4.226 -15.048 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.056 3.479 -14.439 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.321 1.262 -15.300 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.801 1.950 -15.836 1.00 0.00 H new ATOM 308 N LYS A 20 10.951 1.855 -11.935 1.00 0.00 N ATOM 309 CA LYS A 20 11.627 0.669 -11.320 1.00 0.00 C ATOM 310 C LYS A 20 11.192 0.501 -9.859 1.00 0.00 C ATOM 311 O LYS A 20 11.954 0.041 -9.028 1.00 0.00 O ATOM 312 CB LYS A 20 13.152 0.829 -11.401 1.00 0.00 C ATOM 313 CG LYS A 20 13.611 2.047 -10.592 1.00 0.00 C ATOM 314 CD LYS A 20 14.847 2.659 -11.253 1.00 0.00 C ATOM 315 CE LYS A 20 16.035 1.708 -11.092 1.00 0.00 C ATOM 316 NZ LYS A 20 17.303 2.445 -11.353 1.00 0.00 N ATOM 0 H LYS A 20 11.348 2.761 -11.685 1.00 0.00 H new ATOM 0 HA LYS A 20 11.335 -0.223 -11.874 1.00 0.00 H new ATOM 0 HB2 LYS A 20 13.638 -0.070 -11.022 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.456 0.941 -12.442 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.810 2.785 -10.539 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.841 1.752 -9.568 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.654 2.842 -12.310 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.075 3.623 -10.799 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.046 1.290 -10.085 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.940 0.871 -11.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 18.110 1.798 -11.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.292 2.823 -12.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 17.394 3.229 -10.676 1.00 0.00 H new ATOM 330 N PHE A 21 9.973 0.856 -9.547 1.00 0.00 N ATOM 331 CA PHE A 21 9.477 0.706 -8.146 1.00 0.00 C ATOM 332 C PHE A 21 8.005 0.289 -8.177 1.00 0.00 C ATOM 333 O PHE A 21 7.654 -0.804 -7.774 1.00 0.00 O ATOM 334 CB PHE A 21 9.624 2.033 -7.400 1.00 0.00 C ATOM 335 CG PHE A 21 11.073 2.455 -7.400 1.00 0.00 C ATOM 336 CD1 PHE A 21 12.018 1.715 -6.677 1.00 0.00 C ATOM 337 CD2 PHE A 21 11.471 3.587 -8.118 1.00 0.00 C ATOM 338 CE1 PHE A 21 13.362 2.109 -6.676 1.00 0.00 C ATOM 339 CE2 PHE A 21 12.815 3.981 -8.117 1.00 0.00 C ATOM 340 CZ PHE A 21 13.760 3.242 -7.395 1.00 0.00 C ATOM 0 H PHE A 21 9.297 1.245 -10.204 1.00 0.00 H new ATOM 0 HA PHE A 21 10.062 -0.056 -7.631 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.012 2.799 -7.876 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.265 1.928 -6.376 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.710 0.842 -6.121 1.00 0.00 H new ATOM 0 HD2 PHE A 21 10.742 4.158 -8.674 1.00 0.00 H new ATOM 0 HE1 PHE A 21 14.091 1.538 -6.120 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.122 4.854 -8.673 1.00 0.00 H new ATOM 0 HZ PHE A 21 14.796 3.546 -7.393 1.00 0.00 H new ATOM 350 N ILE A 22 7.144 1.147 -8.664 1.00 0.00 N ATOM 351 CA ILE A 22 5.693 0.805 -8.739 1.00 0.00 C ATOM 352 C ILE A 22 5.259 0.810 -10.210 1.00 0.00 C ATOM 353 O ILE A 22 5.934 1.365 -11.058 1.00 0.00 O ATOM 354 CB ILE A 22 4.882 1.834 -7.935 1.00 0.00 C ATOM 355 CG1 ILE A 22 3.394 1.474 -7.983 1.00 0.00 C ATOM 356 CG2 ILE A 22 5.085 3.237 -8.517 1.00 0.00 C ATOM 357 CD1 ILE A 22 2.613 2.381 -7.028 1.00 0.00 C ATOM 0 H ILE A 22 7.386 2.074 -9.014 1.00 0.00 H new ATOM 0 HA ILE A 22 5.516 -0.184 -8.316 1.00 0.00 H new ATOM 0 HB ILE A 22 5.227 1.822 -6.901 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.015 1.587 -8.999 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.253 0.430 -7.705 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.506 3.958 -7.940 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.142 3.501 -8.471 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.752 3.252 -9.555 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.555 2.122 -7.064 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.985 2.246 -6.012 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.743 3.421 -7.326 1.00 0.00 H new ATOM 369 N HIS A 23 4.145 0.193 -10.520 1.00 0.00 N ATOM 370 CA HIS A 23 3.677 0.162 -11.939 1.00 0.00 C ATOM 371 C HIS A 23 2.307 -0.515 -12.024 1.00 0.00 C ATOM 372 O HIS A 23 1.927 -1.286 -11.162 1.00 0.00 O ATOM 373 CB HIS A 23 4.684 -0.620 -12.788 1.00 0.00 C ATOM 374 CG HIS A 23 4.899 -1.984 -12.190 1.00 0.00 C ATOM 375 ND1 HIS A 23 4.597 -3.149 -12.877 1.00 0.00 N ATOM 376 CD2 HIS A 23 5.385 -2.384 -10.969 1.00 0.00 C ATOM 377 CE1 HIS A 23 4.902 -4.184 -12.073 1.00 0.00 C ATOM 378 NE2 HIS A 23 5.386 -3.774 -10.898 1.00 0.00 N ATOM 0 H HIS A 23 3.542 -0.289 -9.853 1.00 0.00 H new ATOM 0 HA HIS A 23 3.594 1.183 -12.311 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.317 -0.714 -13.810 1.00 0.00 H new ATOM 0 HB3 HIS A 23 5.630 -0.080 -12.837 1.00 0.00 H new ATOM 0 HD1 HIS A 23 4.213 -3.211 -13.820 1.00 0.00 H new ATOM 0 HD2 HIS A 23 5.716 -1.721 -10.184 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.771 -5.221 -12.345 1.00 0.00 H new ATOM 386 N TRP A 24 1.570 -0.232 -13.068 1.00 0.00 N ATOM 387 CA TRP A 24 0.225 -0.851 -13.240 1.00 0.00 C ATOM 388 C TRP A 24 0.393 -2.285 -13.744 1.00 0.00 C ATOM 389 O TRP A 24 1.480 -2.702 -14.098 1.00 0.00 O ATOM 390 CB TRP A 24 -0.572 -0.059 -14.278 1.00 0.00 C ATOM 391 CG TRP A 24 -1.052 1.226 -13.689 1.00 0.00 C ATOM 392 CD1 TRP A 24 -0.259 2.248 -13.295 1.00 0.00 C ATOM 393 CD2 TRP A 24 -2.423 1.648 -13.433 1.00 0.00 C ATOM 394 NE1 TRP A 24 -1.056 3.270 -12.809 1.00 0.00 N ATOM 395 CE2 TRP A 24 -2.397 2.946 -12.874 1.00 0.00 C ATOM 396 CE3 TRP A 24 -3.672 1.033 -13.628 1.00 0.00 C ATOM 397 CZ2 TRP A 24 -3.572 3.613 -12.521 1.00 0.00 C ATOM 398 CZ3 TRP A 24 -4.855 1.699 -13.275 1.00 0.00 C ATOM 399 CH2 TRP A 24 -4.805 2.988 -12.723 1.00 0.00 C ATOM 0 H TRP A 24 1.847 0.407 -13.813 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.300 -0.846 -12.285 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.051 0.142 -15.149 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -1.421 -0.649 -14.623 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.819 2.264 -13.350 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.697 4.154 -12.447 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.721 0.041 -14.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -3.528 4.604 -12.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -5.809 1.217 -13.429 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -5.719 3.497 -12.454 1.00 0.00 H new ATOM 410 N SER A 25 -0.679 -3.034 -13.796 1.00 0.00 N ATOM 411 CA SER A 25 -0.591 -4.436 -14.299 1.00 0.00 C ATOM 412 C SER A 25 -0.729 -4.420 -15.824 1.00 0.00 C ATOM 413 O SER A 25 -0.949 -3.382 -16.420 1.00 0.00 O ATOM 414 CB SER A 25 -1.715 -5.273 -13.682 1.00 0.00 C ATOM 415 OG SER A 25 -1.153 -6.220 -12.782 1.00 0.00 O ATOM 0 H SER A 25 -1.611 -2.734 -13.511 1.00 0.00 H new ATOM 0 HA SER A 25 0.368 -4.874 -14.021 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.419 -4.628 -13.157 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.275 -5.785 -14.465 1.00 0.00 H new ATOM 0 HG SER A 25 -1.869 -6.757 -12.383 1.00 0.00 H new ATOM 468 N SER A 30 -4.823 -3.073 -11.730 1.00 0.00 N ATOM 469 CA SER A 30 -4.249 -3.575 -10.449 1.00 0.00 C ATOM 470 C SER A 30 -2.800 -3.114 -10.320 1.00 0.00 C ATOM 471 O SER A 30 -2.057 -3.086 -11.284 1.00 0.00 O ATOM 472 CB SER A 30 -4.295 -5.103 -10.431 1.00 0.00 C ATOM 473 OG SER A 30 -3.516 -5.579 -9.342 1.00 0.00 O ATOM 0 HA SER A 30 -4.832 -3.181 -9.616 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.325 -5.447 -10.335 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.912 -5.502 -11.370 1.00 0.00 H new ATOM 0 HG SER A 30 -3.890 -5.243 -8.501 1.00 0.00 H new ATOM 479 N ILE A 31 -2.394 -2.760 -9.130 1.00 0.00 N ATOM 480 CA ILE A 31 -0.994 -2.305 -8.912 1.00 0.00 C ATOM 481 C ILE A 31 -0.112 -3.518 -8.614 1.00 0.00 C ATOM 482 O ILE A 31 -0.582 -4.535 -8.142 1.00 0.00 O ATOM 483 CB ILE A 31 -0.960 -1.337 -7.727 1.00 0.00 C ATOM 484 CG1 ILE A 31 -1.915 -0.172 -8.002 1.00 0.00 C ATOM 485 CG2 ILE A 31 0.460 -0.795 -7.543 1.00 0.00 C ATOM 486 CD1 ILE A 31 -2.080 0.672 -6.735 1.00 0.00 C ATOM 0 H ILE A 31 -2.979 -2.767 -8.294 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.624 -1.799 -9.804 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.266 -1.861 -6.821 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.527 0.445 -8.813 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.884 -0.552 -8.326 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.480 -0.106 -6.698 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.143 -1.622 -7.353 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.769 -0.270 -8.447 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.760 1.500 -6.935 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.487 0.053 -5.936 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.110 1.065 -6.431 1.00 0.00 H new ATOM 498 N VAL A 32 1.163 -3.416 -8.887 1.00 0.00 N ATOM 499 CA VAL A 32 2.081 -4.561 -8.618 1.00 0.00 C ATOM 500 C VAL A 32 3.405 -4.027 -8.074 1.00 0.00 C ATOM 501 O VAL A 32 4.013 -3.148 -8.654 1.00 0.00 O ATOM 502 CB VAL A 32 2.328 -5.336 -9.914 1.00 0.00 C ATOM 503 CG1 VAL A 32 3.158 -6.587 -9.614 1.00 0.00 C ATOM 504 CG2 VAL A 32 0.985 -5.751 -10.518 1.00 0.00 C ATOM 0 H VAL A 32 1.608 -2.589 -9.285 1.00 0.00 H new ATOM 0 HA VAL A 32 1.630 -5.229 -7.884 1.00 0.00 H new ATOM 0 HB VAL A 32 2.868 -4.704 -10.618 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.333 -7.138 -10.538 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.114 -6.294 -9.180 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.619 -7.221 -8.910 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.157 -6.304 -11.442 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.448 -6.384 -9.811 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.392 -4.862 -10.732 1.00 0.00 H new ATOM 514 N VAL A 33 3.852 -4.552 -6.962 1.00 0.00 N ATOM 515 CA VAL A 33 5.137 -4.075 -6.375 1.00 0.00 C ATOM 516 C VAL A 33 6.055 -5.278 -6.108 1.00 0.00 C ATOM 517 O VAL A 33 5.922 -5.931 -5.091 1.00 0.00 O ATOM 518 CB VAL A 33 4.852 -3.336 -5.061 1.00 0.00 C ATOM 519 CG1 VAL A 33 6.163 -2.834 -4.441 1.00 0.00 C ATOM 520 CG2 VAL A 33 3.937 -2.143 -5.345 1.00 0.00 C ATOM 0 H VAL A 33 3.382 -5.289 -6.437 1.00 0.00 H new ATOM 0 HA VAL A 33 5.629 -3.396 -7.071 1.00 0.00 H new ATOM 0 HB VAL A 33 4.369 -4.020 -4.363 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.948 -2.311 -3.509 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.818 -3.682 -4.239 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.656 -2.152 -5.134 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.730 -1.613 -4.415 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.427 -1.467 -6.046 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.001 -2.497 -5.776 1.00 0.00 H new ATOM 530 N PRO A 34 6.966 -5.527 -7.026 1.00 0.00 N ATOM 531 CA PRO A 34 7.883 -6.671 -6.810 1.00 0.00 C ATOM 532 C PRO A 34 8.833 -6.364 -5.647 1.00 0.00 C ATOM 533 O PRO A 34 9.328 -7.257 -4.987 1.00 0.00 O ATOM 534 CB PRO A 34 8.657 -6.805 -8.121 1.00 0.00 C ATOM 535 CG PRO A 34 8.583 -5.431 -8.809 1.00 0.00 C ATOM 536 CD PRO A 34 7.396 -4.688 -8.177 1.00 0.00 C ATOM 0 HA PRO A 34 7.356 -7.590 -6.556 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.692 -7.091 -7.934 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.222 -7.580 -8.752 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.509 -4.875 -8.665 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.442 -5.543 -9.884 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.688 -3.691 -7.848 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.585 -4.562 -8.895 1.00 0.00 H new ATOM 544 N ASN A 35 9.084 -5.103 -5.394 1.00 0.00 N ATOM 545 CA ASN A 35 9.994 -4.719 -4.278 1.00 0.00 C ATOM 546 C ASN A 35 9.270 -3.733 -3.358 1.00 0.00 C ATOM 547 O ASN A 35 9.391 -2.530 -3.504 1.00 0.00 O ATOM 548 CB ASN A 35 11.252 -4.065 -4.853 1.00 0.00 C ATOM 549 CG ASN A 35 11.883 -5.004 -5.884 1.00 0.00 C ATOM 550 OD1 ASN A 35 11.934 -6.201 -5.679 1.00 0.00 O ATOM 551 ND2 ASN A 35 12.366 -4.513 -6.993 1.00 0.00 N ATOM 0 H ASN A 35 8.693 -4.320 -5.918 1.00 0.00 H new ATOM 0 HA ASN A 35 10.278 -5.604 -3.709 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.000 -3.112 -5.318 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.963 -3.852 -4.055 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.785 -5.134 -7.686 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.324 -3.509 -7.167 1.00 0.00 H new ATOM 558 N ARG A 36 8.509 -4.236 -2.418 1.00 0.00 N ATOM 559 CA ARG A 36 7.759 -3.339 -1.487 1.00 0.00 C ATOM 560 C ARG A 36 8.716 -2.667 -0.493 1.00 0.00 C ATOM 561 O ARG A 36 8.367 -1.687 0.139 1.00 0.00 O ATOM 562 CB ARG A 36 6.732 -4.170 -0.715 1.00 0.00 C ATOM 563 CG ARG A 36 5.512 -3.307 -0.371 1.00 0.00 C ATOM 564 CD ARG A 36 5.535 -2.939 1.114 1.00 0.00 C ATOM 565 NE ARG A 36 5.658 -4.178 1.934 1.00 0.00 N ATOM 566 CZ ARG A 36 5.905 -4.093 3.212 1.00 0.00 C ATOM 567 NH1 ARG A 36 4.970 -3.697 4.032 1.00 0.00 N ATOM 568 NH2 ARG A 36 7.085 -4.406 3.672 1.00 0.00 N ATOM 0 H ARG A 36 8.375 -5.234 -2.255 1.00 0.00 H new ATOM 0 HA ARG A 36 7.260 -2.564 -2.069 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.424 -5.029 -1.312 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.181 -4.561 0.198 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.513 -2.402 -0.979 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.595 -3.848 -0.606 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.370 -2.270 1.320 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.624 -2.403 1.381 1.00 0.00 H new ATOM 0 HE ARG A 36 5.549 -5.092 1.496 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.047 -3.454 3.673 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.163 -3.630 5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.816 -4.718 3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.277 -4.339 4.672 1.00 0.00 H new ATOM 582 N GLU A 37 9.910 -3.186 -0.336 1.00 0.00 N ATOM 583 CA GLU A 37 10.873 -2.577 0.633 1.00 0.00 C ATOM 584 C GLU A 37 11.680 -1.459 -0.045 1.00 0.00 C ATOM 585 O GLU A 37 12.174 -0.562 0.614 1.00 0.00 O ATOM 586 CB GLU A 37 11.821 -3.660 1.172 1.00 0.00 C ATOM 587 CG GLU A 37 12.668 -4.248 0.036 1.00 0.00 C ATOM 588 CD GLU A 37 13.476 -5.432 0.567 1.00 0.00 C ATOM 589 OE1 GLU A 37 13.979 -5.332 1.675 1.00 0.00 O ATOM 590 OE2 GLU A 37 13.579 -6.419 -0.142 1.00 0.00 O ATOM 0 H GLU A 37 10.258 -4.004 -0.836 1.00 0.00 H new ATOM 0 HA GLU A 37 10.313 -2.145 1.463 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.472 -3.234 1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 37 11.244 -4.451 1.650 1.00 0.00 H new ATOM 0 HG2 GLU A 37 12.025 -4.570 -0.783 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.337 -3.487 -0.365 1.00 0.00 H new ATOM 597 N ARG A 38 11.822 -1.507 -1.346 1.00 0.00 N ATOM 598 CA ARG A 38 12.603 -0.449 -2.055 1.00 0.00 C ATOM 599 C ARG A 38 11.670 0.697 -2.466 1.00 0.00 C ATOM 600 O ARG A 38 12.066 1.846 -2.500 1.00 0.00 O ATOM 601 CB ARG A 38 13.266 -1.057 -3.301 1.00 0.00 C ATOM 602 CG ARG A 38 14.740 -0.629 -3.371 1.00 0.00 C ATOM 603 CD ARG A 38 15.611 -1.825 -3.776 1.00 0.00 C ATOM 604 NE ARG A 38 16.855 -1.838 -2.955 1.00 0.00 N ATOM 605 CZ ARG A 38 18.018 -1.974 -3.533 1.00 0.00 C ATOM 606 NH1 ARG A 38 18.617 -0.934 -4.046 1.00 0.00 N ATOM 607 NH2 ARG A 38 18.583 -3.149 -3.595 1.00 0.00 N ATOM 0 H ARG A 38 11.431 -2.233 -1.947 1.00 0.00 H new ATOM 0 HA ARG A 38 13.373 -0.057 -1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 38 13.195 -2.144 -3.267 1.00 0.00 H new ATOM 0 HB3 ARG A 38 12.741 -0.731 -4.199 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.859 0.180 -4.092 1.00 0.00 H new ATOM 0 HG3 ARG A 38 15.062 -0.244 -2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 38 15.059 -2.754 -3.634 1.00 0.00 H new ATOM 0 HD3 ARG A 38 15.863 -1.763 -4.835 1.00 0.00 H new ATOM 0 HE ARG A 38 16.798 -1.741 -1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 38 18.177 -0.015 -3.995 1.00 0.00 H new ATOM 0 HH12 ARG A 38 19.525 -1.040 -4.498 1.00 0.00 H new ATOM 0 HH21 ARG A 38 18.116 -3.961 -3.192 1.00 0.00 H new ATOM 0 HH22 ARG A 38 19.491 -3.255 -4.047 1.00 0.00 H new ATOM 621 N PHE A 39 10.433 0.391 -2.777 1.00 0.00 N ATOM 622 CA PHE A 39 9.466 1.457 -3.186 1.00 0.00 C ATOM 623 C PHE A 39 9.298 2.460 -2.035 1.00 0.00 C ATOM 624 O PHE A 39 9.703 3.602 -2.132 1.00 0.00 O ATOM 625 CB PHE A 39 8.110 0.799 -3.533 1.00 0.00 C ATOM 626 CG PHE A 39 7.015 1.842 -3.692 1.00 0.00 C ATOM 627 CD1 PHE A 39 6.829 2.494 -4.918 1.00 0.00 C ATOM 628 CD2 PHE A 39 6.187 2.151 -2.606 1.00 0.00 C ATOM 629 CE1 PHE A 39 5.816 3.451 -5.055 1.00 0.00 C ATOM 630 CE2 PHE A 39 5.176 3.110 -2.744 1.00 0.00 C ATOM 631 CZ PHE A 39 4.991 3.760 -3.969 1.00 0.00 C ATOM 0 H PHE A 39 10.051 -0.555 -2.765 1.00 0.00 H new ATOM 0 HA PHE A 39 9.839 1.989 -4.062 1.00 0.00 H new ATOM 0 HB2 PHE A 39 8.207 0.226 -4.455 1.00 0.00 H new ATOM 0 HB3 PHE A 39 7.833 0.095 -2.748 1.00 0.00 H new ATOM 0 HD1 PHE A 39 7.467 2.259 -5.757 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.328 1.649 -1.660 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.672 3.951 -6.001 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.539 3.348 -1.905 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.212 4.500 -4.076 1.00 0.00 H new ATOM 641 N VAL A 40 8.689 2.036 -0.957 1.00 0.00 N ATOM 642 CA VAL A 40 8.461 2.949 0.210 1.00 0.00 C ATOM 643 C VAL A 40 9.753 3.680 0.598 1.00 0.00 C ATOM 644 O VAL A 40 9.761 4.881 0.796 1.00 0.00 O ATOM 645 CB VAL A 40 7.975 2.129 1.412 1.00 0.00 C ATOM 646 CG1 VAL A 40 7.546 3.074 2.534 1.00 0.00 C ATOM 647 CG2 VAL A 40 6.782 1.262 1.001 1.00 0.00 C ATOM 0 H VAL A 40 8.336 1.087 -0.832 1.00 0.00 H new ATOM 0 HA VAL A 40 7.712 3.687 -0.075 1.00 0.00 H new ATOM 0 HB VAL A 40 8.786 1.489 1.759 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.201 2.492 3.388 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.393 3.691 2.834 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.738 3.715 2.181 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.441 0.682 1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.972 1.901 0.650 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.083 0.585 0.201 1.00 0.00 H new ATOM 657 N GLN A 41 10.834 2.955 0.715 1.00 0.00 N ATOM 658 CA GLN A 41 12.140 3.570 1.110 1.00 0.00 C ATOM 659 C GLN A 41 12.461 4.826 0.286 1.00 0.00 C ATOM 660 O GLN A 41 12.787 5.860 0.839 1.00 0.00 O ATOM 661 CB GLN A 41 13.253 2.542 0.903 1.00 0.00 C ATOM 662 CG GLN A 41 14.500 2.975 1.687 1.00 0.00 C ATOM 663 CD GLN A 41 14.672 2.086 2.921 1.00 0.00 C ATOM 664 OE1 GLN A 41 14.662 0.876 2.819 1.00 0.00 O ATOM 665 NE2 GLN A 41 14.831 2.643 4.090 1.00 0.00 N ATOM 0 H GLN A 41 10.870 1.949 0.552 1.00 0.00 H new ATOM 0 HA GLN A 41 12.068 3.867 2.156 1.00 0.00 H new ATOM 0 HB2 GLN A 41 12.922 1.559 1.239 1.00 0.00 H new ATOM 0 HB3 GLN A 41 13.489 2.454 -0.157 1.00 0.00 H new ATOM 0 HG2 GLN A 41 15.383 2.905 1.051 1.00 0.00 H new ATOM 0 HG3 GLN A 41 14.407 4.018 1.989 1.00 0.00 H new ATOM 0 HE21 GLN A 41 14.839 3.660 4.174 1.00 0.00 H new ATOM 0 HE22 GLN A 41 14.947 2.062 4.920 1.00 0.00 H new ATOM 674 N GLU A 42 12.409 4.742 -1.023 1.00 0.00 N ATOM 675 CA GLU A 42 12.756 5.935 -1.856 1.00 0.00 C ATOM 676 C GLU A 42 11.600 6.326 -2.789 1.00 0.00 C ATOM 677 O GLU A 42 11.820 6.687 -3.930 1.00 0.00 O ATOM 678 CB GLU A 42 14.000 5.613 -2.688 1.00 0.00 C ATOM 679 CG GLU A 42 15.149 5.221 -1.754 1.00 0.00 C ATOM 680 CD GLU A 42 16.477 5.275 -2.518 1.00 0.00 C ATOM 681 OE1 GLU A 42 16.587 6.081 -3.428 1.00 0.00 O ATOM 682 OE2 GLU A 42 17.363 4.508 -2.177 1.00 0.00 O ATOM 0 H GLU A 42 12.144 3.907 -1.545 1.00 0.00 H new ATOM 0 HA GLU A 42 12.948 6.778 -1.192 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.787 4.800 -3.381 1.00 0.00 H new ATOM 0 HB3 GLU A 42 14.283 6.478 -3.288 1.00 0.00 H new ATOM 0 HG2 GLU A 42 15.182 5.897 -0.899 1.00 0.00 H new ATOM 0 HG3 GLU A 42 14.985 4.218 -1.361 1.00 0.00 H new ATOM 689 N VAL A 43 10.378 6.284 -2.313 1.00 0.00 N ATOM 690 CA VAL A 43 9.225 6.686 -3.183 1.00 0.00 C ATOM 691 C VAL A 43 8.065 7.213 -2.329 1.00 0.00 C ATOM 692 O VAL A 43 7.394 8.154 -2.714 1.00 0.00 O ATOM 693 CB VAL A 43 8.737 5.499 -4.027 1.00 0.00 C ATOM 694 CG1 VAL A 43 7.697 5.995 -5.036 1.00 0.00 C ATOM 695 CG2 VAL A 43 9.917 4.881 -4.784 1.00 0.00 C ATOM 0 H VAL A 43 10.130 5.991 -1.368 1.00 0.00 H new ATOM 0 HA VAL A 43 9.571 7.476 -3.849 1.00 0.00 H new ATOM 0 HB VAL A 43 8.294 4.748 -3.373 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.346 5.157 -5.639 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.855 6.436 -4.503 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.149 6.745 -5.685 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.566 4.040 -5.381 1.00 0.00 H new ATOM 0 HG22 VAL A 43 10.362 5.630 -5.439 1.00 0.00 H new ATOM 0 HG23 VAL A 43 10.664 4.533 -4.071 1.00 0.00 H new ATOM 705 N LEU A 44 7.809 6.621 -1.183 1.00 0.00 N ATOM 706 CA LEU A 44 6.676 7.106 -0.336 1.00 0.00 C ATOM 707 C LEU A 44 6.939 8.539 0.149 1.00 0.00 C ATOM 708 O LEU A 44 6.079 9.391 0.015 1.00 0.00 O ATOM 709 CB LEU A 44 6.483 6.186 0.872 1.00 0.00 C ATOM 710 CG LEU A 44 5.082 6.399 1.443 1.00 0.00 C ATOM 711 CD1 LEU A 44 4.046 5.805 0.488 1.00 0.00 C ATOM 712 CD2 LEU A 44 4.977 5.710 2.805 1.00 0.00 C ATOM 0 H LEU A 44 8.331 5.831 -0.803 1.00 0.00 H new ATOM 0 HA LEU A 44 5.771 7.097 -0.943 1.00 0.00 H new ATOM 0 HB2 LEU A 44 6.615 5.145 0.577 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.235 6.400 1.631 1.00 0.00 H new ATOM 0 HG LEU A 44 4.896 7.466 1.561 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.046 5.957 0.895 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.121 6.297 -0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.231 4.737 0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.978 5.861 3.213 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.163 4.642 2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.715 6.135 3.485 1.00 0.00 H new ATOM 724 N PRO A 45 8.112 8.767 0.706 1.00 0.00 N ATOM 725 CA PRO A 45 8.396 10.140 1.195 1.00 0.00 C ATOM 726 C PRO A 45 8.682 11.094 0.025 1.00 0.00 C ATOM 727 O PRO A 45 8.766 12.294 0.209 1.00 0.00 O ATOM 728 CB PRO A 45 9.643 9.991 2.068 1.00 0.00 C ATOM 729 CG PRO A 45 10.351 8.710 1.594 1.00 0.00 C ATOM 730 CD PRO A 45 9.302 7.882 0.835 1.00 0.00 C ATOM 0 HA PRO A 45 7.549 10.559 1.738 1.00 0.00 H new ATOM 0 HB2 PRO A 45 10.296 10.857 1.964 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.374 9.919 3.122 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.196 8.951 0.948 1.00 0.00 H new ATOM 0 HG3 PRO A 45 10.747 8.150 2.441 1.00 0.00 H new ATOM 0 HD2 PRO A 45 9.674 7.580 -0.144 1.00 0.00 H new ATOM 0 HD3 PRO A 45 9.055 6.969 1.378 1.00 0.00 H new ATOM 738 N LYS A 46 8.842 10.575 -1.170 1.00 0.00 N ATOM 739 CA LYS A 46 9.134 11.449 -2.337 1.00 0.00 C ATOM 740 C LYS A 46 7.937 12.358 -2.630 1.00 0.00 C ATOM 741 O LYS A 46 8.093 13.446 -3.153 1.00 0.00 O ATOM 742 CB LYS A 46 9.421 10.573 -3.560 1.00 0.00 C ATOM 743 CG LYS A 46 10.535 11.208 -4.392 1.00 0.00 C ATOM 744 CD LYS A 46 10.046 12.547 -4.945 1.00 0.00 C ATOM 745 CE LYS A 46 10.872 12.929 -6.174 1.00 0.00 C ATOM 746 NZ LYS A 46 12.079 13.690 -5.742 1.00 0.00 N ATOM 0 H LYS A 46 8.781 9.579 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 46 10.001 12.070 -2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.715 9.572 -3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.519 10.465 -4.163 1.00 0.00 H new ATOM 0 HG2 LYS A 46 11.424 11.357 -3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.819 10.545 -5.209 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.991 12.478 -5.211 1.00 0.00 H new ATOM 0 HD3 LYS A 46 10.133 13.320 -4.182 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.169 12.033 -6.719 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.273 13.533 -6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.642 13.951 -6.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.785 14.552 -5.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.653 13.099 -5.108 1.00 0.00 H new ATOM 760 N TYR A 47 6.746 11.922 -2.305 1.00 0.00 N ATOM 761 CA TYR A 47 5.541 12.763 -2.573 1.00 0.00 C ATOM 762 C TYR A 47 4.868 13.140 -1.251 1.00 0.00 C ATOM 763 O TYR A 47 4.566 14.294 -1.010 1.00 0.00 O ATOM 764 CB TYR A 47 4.555 11.979 -3.444 1.00 0.00 C ATOM 765 CG TYR A 47 5.179 11.714 -4.796 1.00 0.00 C ATOM 766 CD1 TYR A 47 6.104 10.673 -4.952 1.00 0.00 C ATOM 767 CD2 TYR A 47 4.831 12.511 -5.895 1.00 0.00 C ATOM 768 CE1 TYR A 47 6.681 10.431 -6.204 1.00 0.00 C ATOM 769 CE2 TYR A 47 5.408 12.267 -7.146 1.00 0.00 C ATOM 770 CZ TYR A 47 6.333 11.228 -7.301 1.00 0.00 C ATOM 771 OH TYR A 47 6.901 10.989 -8.536 1.00 0.00 O ATOM 0 H TYR A 47 6.557 11.021 -1.866 1.00 0.00 H new ATOM 0 HA TYR A 47 5.844 13.672 -3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.295 11.037 -2.961 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.630 12.543 -3.563 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.372 10.057 -4.106 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.118 13.313 -5.776 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.395 9.629 -6.324 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.139 12.881 -7.993 1.00 0.00 H new ATOM 0 HH TYR A 47 6.550 11.631 -9.187 1.00 0.00 H new ATOM 781 N PHE A 48 4.634 12.179 -0.397 1.00 0.00 N ATOM 782 CA PHE A 48 3.980 12.478 0.912 1.00 0.00 C ATOM 783 C PHE A 48 5.024 12.996 1.904 1.00 0.00 C ATOM 784 O PHE A 48 6.210 12.978 1.635 1.00 0.00 O ATOM 785 CB PHE A 48 3.343 11.204 1.465 1.00 0.00 C ATOM 786 CG PHE A 48 2.130 10.852 0.640 1.00 0.00 C ATOM 787 CD1 PHE A 48 0.873 11.359 0.992 1.00 0.00 C ATOM 788 CD2 PHE A 48 2.262 10.017 -0.474 1.00 0.00 C ATOM 789 CE1 PHE A 48 -0.252 11.030 0.228 1.00 0.00 C ATOM 790 CE2 PHE A 48 1.137 9.688 -1.240 1.00 0.00 C ATOM 791 CZ PHE A 48 -0.121 10.195 -0.889 1.00 0.00 C ATOM 0 H PHE A 48 4.868 11.198 -0.549 1.00 0.00 H new ATOM 0 HA PHE A 48 3.212 13.238 0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.062 10.385 1.442 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.058 11.349 2.507 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.772 12.004 1.853 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.232 9.626 -0.744 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -1.222 11.420 0.500 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.239 9.044 -2.101 1.00 0.00 H new ATOM 0 HZ PHE A 48 -0.989 9.942 -1.479 1.00 0.00 H new ATOM 801 N LYS A 49 4.586 13.457 3.049 1.00 0.00 N ATOM 802 CA LYS A 49 5.544 13.979 4.066 1.00 0.00 C ATOM 803 C LYS A 49 5.475 13.121 5.333 1.00 0.00 C ATOM 804 O LYS A 49 6.444 12.497 5.720 1.00 0.00 O ATOM 805 CB LYS A 49 5.192 15.429 4.402 1.00 0.00 C ATOM 806 CG LYS A 49 6.474 16.273 4.505 1.00 0.00 C ATOM 807 CD LYS A 49 6.524 17.290 3.359 1.00 0.00 C ATOM 808 CE LYS A 49 7.156 16.642 2.125 1.00 0.00 C ATOM 809 NZ LYS A 49 7.767 17.695 1.266 1.00 0.00 N ATOM 0 H LYS A 49 3.604 13.494 3.322 1.00 0.00 H new ATOM 0 HA LYS A 49 6.556 13.937 3.663 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.537 15.840 3.634 1.00 0.00 H new ATOM 0 HB3 LYS A 49 4.644 15.470 5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.503 16.791 5.464 1.00 0.00 H new ATOM 0 HG3 LYS A 49 7.350 15.625 4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.518 17.638 3.124 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.102 18.164 3.660 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.915 15.921 2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.401 16.093 1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.196 17.253 0.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.033 18.367 0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.499 18.200 1.804 1.00 0.00 H new ATOM 823 N HIS A 50 4.337 13.092 5.982 1.00 0.00 N ATOM 824 CA HIS A 50 4.199 12.280 7.228 1.00 0.00 C ATOM 825 C HIS A 50 3.341 11.043 6.945 1.00 0.00 C ATOM 826 O HIS A 50 2.532 10.641 7.761 1.00 0.00 O ATOM 827 CB HIS A 50 3.531 13.129 8.313 1.00 0.00 C ATOM 828 CG HIS A 50 4.528 14.102 8.881 1.00 0.00 C ATOM 829 ND1 HIS A 50 4.853 14.126 10.228 1.00 0.00 N ATOM 830 CD2 HIS A 50 5.273 15.096 8.298 1.00 0.00 C ATOM 831 CE1 HIS A 50 5.757 15.107 10.411 1.00 0.00 C ATOM 832 NE2 HIS A 50 6.049 15.730 9.265 1.00 0.00 N ATOM 0 H HIS A 50 3.497 13.597 5.701 1.00 0.00 H new ATOM 0 HA HIS A 50 5.185 11.963 7.567 1.00 0.00 H new ATOM 0 HB2 HIS A 50 2.681 13.667 7.895 1.00 0.00 H new ATOM 0 HB3 HIS A 50 3.144 12.487 9.104 1.00 0.00 H new ATOM 0 HD2 HIS A 50 5.260 15.348 7.248 1.00 0.00 H new ATOM 0 HE1 HIS A 50 6.193 15.359 11.366 1.00 0.00 H new ATOM 0 HE2 HIS A 50 6.700 16.503 9.128 1.00 0.00 H new ATOM 840 N SER A 51 3.515 10.436 5.799 1.00 0.00 N ATOM 841 CA SER A 51 2.714 9.224 5.460 1.00 0.00 C ATOM 842 C SER A 51 3.638 8.009 5.366 1.00 0.00 C ATOM 843 O SER A 51 4.667 8.048 4.717 1.00 0.00 O ATOM 844 CB SER A 51 2.007 9.437 4.121 1.00 0.00 C ATOM 845 OG SER A 51 1.192 10.599 4.204 1.00 0.00 O ATOM 0 H SER A 51 4.179 10.729 5.083 1.00 0.00 H new ATOM 0 HA SER A 51 1.970 9.052 6.238 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.740 9.549 3.322 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.398 8.567 3.875 1.00 0.00 H new ATOM 0 HG SER A 51 1.016 10.940 3.302 1.00 0.00 H new ATOM 851 N ASN A 52 3.277 6.934 6.015 1.00 0.00 N ATOM 852 CA ASN A 52 4.127 5.704 5.978 1.00 0.00 C ATOM 853 C ASN A 52 3.436 4.627 5.135 1.00 0.00 C ATOM 854 O ASN A 52 2.324 4.805 4.677 1.00 0.00 O ATOM 855 CB ASN A 52 4.358 5.181 7.403 1.00 0.00 C ATOM 856 CG ASN A 52 3.040 5.177 8.185 1.00 0.00 C ATOM 857 OD1 ASN A 52 2.352 4.177 8.235 1.00 0.00 O ATOM 858 ND2 ASN A 52 2.657 6.267 8.794 1.00 0.00 N ATOM 0 H ASN A 52 2.426 6.853 6.572 1.00 0.00 H new ATOM 0 HA ASN A 52 5.091 5.949 5.531 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.770 4.173 7.366 1.00 0.00 H new ATOM 0 HB3 ASN A 52 5.090 5.806 7.914 1.00 0.00 H new ATOM 0 HD21 ASN A 52 1.779 6.280 9.313 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.236 7.106 8.751 1.00 0.00 H new ATOM 865 N PHE A 53 4.097 3.515 4.920 1.00 0.00 N ATOM 866 CA PHE A 53 3.498 2.420 4.092 1.00 0.00 C ATOM 867 C PHE A 53 2.134 2.000 4.655 1.00 0.00 C ATOM 868 O PHE A 53 1.196 1.769 3.918 1.00 0.00 O ATOM 869 CB PHE A 53 4.447 1.210 4.073 1.00 0.00 C ATOM 870 CG PHE A 53 4.625 0.661 5.475 1.00 0.00 C ATOM 871 CD1 PHE A 53 5.592 1.207 6.329 1.00 0.00 C ATOM 872 CD2 PHE A 53 3.816 -0.392 5.917 1.00 0.00 C ATOM 873 CE1 PHE A 53 5.747 0.699 7.624 1.00 0.00 C ATOM 874 CE2 PHE A 53 3.973 -0.902 7.211 1.00 0.00 C ATOM 875 CZ PHE A 53 4.938 -0.356 8.065 1.00 0.00 C ATOM 0 H PHE A 53 5.029 3.318 5.284 1.00 0.00 H new ATOM 0 HA PHE A 53 3.355 2.789 3.076 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.047 0.435 3.419 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.414 1.503 3.664 1.00 0.00 H new ATOM 0 HD1 PHE A 53 6.217 2.019 5.988 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.070 -0.812 5.259 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.491 1.121 8.284 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.350 -1.716 7.550 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.059 -0.748 9.064 1.00 0.00 H new ATOM 885 N ALA A 54 2.023 1.894 5.956 1.00 0.00 N ATOM 886 CA ALA A 54 0.727 1.480 6.573 1.00 0.00 C ATOM 887 C ALA A 54 -0.360 2.500 6.220 1.00 0.00 C ATOM 888 O ALA A 54 -1.502 2.145 5.988 1.00 0.00 O ATOM 889 CB ALA A 54 0.889 1.402 8.093 1.00 0.00 C ATOM 0 H ALA A 54 2.777 2.077 6.618 1.00 0.00 H new ATOM 0 HA ALA A 54 0.438 0.502 6.190 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -0.056 1.100 8.545 1.00 0.00 H new ATOM 0 HB2 ALA A 54 1.659 0.671 8.340 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.179 2.379 8.479 1.00 0.00 H new ATOM 895 N SER A 55 -0.011 3.761 6.165 1.00 0.00 N ATOM 896 CA SER A 55 -1.017 4.808 5.815 1.00 0.00 C ATOM 897 C SER A 55 -1.366 4.705 4.326 1.00 0.00 C ATOM 898 O SER A 55 -2.435 5.102 3.903 1.00 0.00 O ATOM 899 CB SER A 55 -0.438 6.193 6.108 1.00 0.00 C ATOM 900 OG SER A 55 -1.502 7.122 6.265 1.00 0.00 O ATOM 0 H SER A 55 0.930 4.110 6.348 1.00 0.00 H new ATOM 0 HA SER A 55 -1.917 4.658 6.411 1.00 0.00 H new ATOM 0 HB2 SER A 55 0.170 6.162 7.012 1.00 0.00 H new ATOM 0 HB3 SER A 55 0.217 6.506 5.295 1.00 0.00 H new ATOM 0 HG SER A 55 -1.135 8.011 6.454 1.00 0.00 H new ATOM 906 N PHE A 56 -0.468 4.176 3.530 1.00 0.00 N ATOM 907 CA PHE A 56 -0.731 4.043 2.066 1.00 0.00 C ATOM 908 C PHE A 56 -1.793 2.966 1.827 1.00 0.00 C ATOM 909 O PHE A 56 -2.791 3.199 1.171 1.00 0.00 O ATOM 910 CB PHE A 56 0.569 3.641 1.361 1.00 0.00 C ATOM 911 CG PHE A 56 0.371 3.635 -0.139 1.00 0.00 C ATOM 912 CD1 PHE A 56 -0.183 4.751 -0.779 1.00 0.00 C ATOM 913 CD2 PHE A 56 0.752 2.517 -0.890 1.00 0.00 C ATOM 914 CE1 PHE A 56 -0.359 4.746 -2.169 1.00 0.00 C ATOM 915 CE2 PHE A 56 0.579 2.512 -2.280 1.00 0.00 C ATOM 916 CZ PHE A 56 0.024 3.627 -2.918 1.00 0.00 C ATOM 0 H PHE A 56 0.441 3.829 3.836 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.090 4.993 1.671 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.365 4.336 1.627 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.883 2.653 1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.475 5.615 -0.201 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.180 1.657 -0.397 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.790 5.605 -2.662 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.874 1.649 -2.859 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.109 3.624 -3.990 1.00 0.00 H new ATOM 926 N VAL A 57 -1.573 1.789 2.350 1.00 0.00 N ATOM 927 CA VAL A 57 -2.550 0.678 2.157 1.00 0.00 C ATOM 928 C VAL A 57 -3.871 1.020 2.856 1.00 0.00 C ATOM 929 O VAL A 57 -4.925 0.572 2.447 1.00 0.00 O ATOM 930 CB VAL A 57 -1.973 -0.615 2.746 1.00 0.00 C ATOM 931 CG1 VAL A 57 -2.917 -1.781 2.447 1.00 0.00 C ATOM 932 CG2 VAL A 57 -0.606 -0.903 2.115 1.00 0.00 C ATOM 0 H VAL A 57 -0.753 1.548 2.906 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.736 0.541 1.092 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.863 -0.499 3.824 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.505 -2.699 2.866 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -3.892 -1.584 2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.027 -1.892 1.368 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.198 -1.822 2.535 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -0.719 -1.016 1.037 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.073 -0.076 2.324 1.00 0.00 H new ATOM 942 N ARG A 58 -3.822 1.803 3.905 1.00 0.00 N ATOM 943 CA ARG A 58 -5.076 2.167 4.628 1.00 0.00 C ATOM 944 C ARG A 58 -5.941 3.060 3.737 1.00 0.00 C ATOM 945 O ARG A 58 -7.134 2.851 3.598 1.00 0.00 O ATOM 946 CB ARG A 58 -4.729 2.912 5.920 1.00 0.00 C ATOM 947 CG ARG A 58 -5.961 2.951 6.832 1.00 0.00 C ATOM 948 CD ARG A 58 -5.538 2.718 8.284 1.00 0.00 C ATOM 949 NE ARG A 58 -6.616 1.979 9.003 1.00 0.00 N ATOM 950 CZ ARG A 58 -6.907 0.752 8.663 1.00 0.00 C ATOM 951 NH1 ARG A 58 -6.134 -0.230 9.037 1.00 0.00 N ATOM 952 NH2 ARG A 58 -7.973 0.506 7.952 1.00 0.00 N ATOM 0 H ARG A 58 -2.968 2.205 4.291 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.627 1.259 4.873 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -3.902 2.416 6.428 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.400 3.926 5.691 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.463 3.914 6.740 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -6.676 2.188 6.525 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.609 2.150 8.317 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.346 3.672 8.776 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.126 2.432 9.761 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.302 -0.040 9.595 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.362 -1.188 8.771 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -8.580 1.272 7.661 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -8.199 -0.453 7.687 1.00 0.00 H new ATOM 966 N GLN A 59 -5.344 4.053 3.125 1.00 0.00 N ATOM 967 CA GLN A 59 -6.118 4.965 2.233 1.00 0.00 C ATOM 968 C GLN A 59 -6.752 4.150 1.103 1.00 0.00 C ATOM 969 O GLN A 59 -7.928 4.269 0.821 1.00 0.00 O ATOM 970 CB GLN A 59 -5.175 6.012 1.639 1.00 0.00 C ATOM 971 CG GLN A 59 -4.697 6.957 2.745 1.00 0.00 C ATOM 972 CD GLN A 59 -5.684 8.115 2.891 1.00 0.00 C ATOM 973 OE1 GLN A 59 -5.738 8.993 2.053 1.00 0.00 O ATOM 974 NE2 GLN A 59 -6.474 8.156 3.929 1.00 0.00 N ATOM 0 H GLN A 59 -4.351 4.270 3.206 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.900 5.463 2.806 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -4.321 5.523 1.170 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.687 6.577 0.860 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.613 6.417 3.688 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.704 7.339 2.507 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.430 7.419 4.633 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.136 8.925 4.036 1.00 0.00 H new ATOM 983 N LEU A 60 -5.976 3.311 0.463 1.00 0.00 N ATOM 984 CA LEU A 60 -6.516 2.471 -0.650 1.00 0.00 C ATOM 985 C LEU A 60 -7.687 1.623 -0.140 1.00 0.00 C ATOM 986 O LEU A 60 -8.634 1.367 -0.856 1.00 0.00 O ATOM 987 CB LEU A 60 -5.410 1.548 -1.167 1.00 0.00 C ATOM 988 CG LEU A 60 -4.372 2.369 -1.931 1.00 0.00 C ATOM 989 CD1 LEU A 60 -3.061 1.585 -2.010 1.00 0.00 C ATOM 990 CD2 LEU A 60 -4.885 2.644 -3.346 1.00 0.00 C ATOM 0 H LEU A 60 -4.986 3.171 0.665 1.00 0.00 H new ATOM 0 HA LEU A 60 -6.864 3.118 -1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.936 1.029 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.835 0.784 -1.818 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.201 3.313 -1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.320 2.170 -2.555 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.696 1.384 -1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.232 0.642 -2.529 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.146 3.230 -3.893 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.054 1.699 -3.862 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.821 3.200 -3.292 1.00 0.00 H new ATOM 1002 N ASN A 61 -7.623 1.187 1.091 1.00 0.00 N ATOM 1003 CA ASN A 61 -8.724 0.351 1.654 1.00 0.00 C ATOM 1004 C ASN A 61 -10.011 1.173 1.748 1.00 0.00 C ATOM 1005 O ASN A 61 -11.101 0.649 1.606 1.00 0.00 O ATOM 1006 CB ASN A 61 -8.333 -0.132 3.051 1.00 0.00 C ATOM 1007 CG ASN A 61 -7.571 -1.454 2.944 1.00 0.00 C ATOM 1008 OD1 ASN A 61 -7.808 -2.367 3.708 1.00 0.00 O ATOM 1009 ND2 ASN A 61 -6.659 -1.594 2.022 1.00 0.00 N ATOM 0 H ASN A 61 -6.853 1.375 1.733 1.00 0.00 H new ATOM 0 HA ASN A 61 -8.891 -0.504 0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -7.714 0.617 3.545 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.225 -0.264 3.664 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -6.144 -2.471 1.943 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -6.460 -0.826 1.380 1.00 0.00 H new ATOM 1016 N MET A 62 -9.897 2.450 2.008 1.00 0.00 N ATOM 1017 CA MET A 62 -11.118 3.304 2.137 1.00 0.00 C ATOM 1018 C MET A 62 -11.532 3.900 0.782 1.00 0.00 C ATOM 1019 O MET A 62 -12.380 4.772 0.733 1.00 0.00 O ATOM 1020 CB MET A 62 -10.828 4.446 3.113 1.00 0.00 C ATOM 1021 CG MET A 62 -12.148 5.034 3.622 1.00 0.00 C ATOM 1022 SD MET A 62 -11.849 5.943 5.159 1.00 0.00 S ATOM 1023 CE MET A 62 -13.578 6.314 5.548 1.00 0.00 C ATOM 0 H MET A 62 -9.011 2.939 2.137 1.00 0.00 H new ATOM 0 HA MET A 62 -11.934 2.680 2.502 1.00 0.00 H new ATOM 0 HB2 MET A 62 -10.234 4.080 3.951 1.00 0.00 H new ATOM 0 HB3 MET A 62 -10.240 5.220 2.619 1.00 0.00 H new ATOM 0 HG2 MET A 62 -12.576 5.698 2.871 1.00 0.00 H new ATOM 0 HG3 MET A 62 -12.872 4.237 3.793 1.00 0.00 H new ATOM 0 HE1 MET A 62 -13.628 6.882 6.477 1.00 0.00 H new ATOM 0 HE2 MET A 62 -14.015 6.901 4.740 1.00 0.00 H new ATOM 0 HE3 MET A 62 -14.133 5.383 5.661 1.00 0.00 H new ATOM 1033 N TYR A 63 -10.949 3.461 -0.313 1.00 0.00 N ATOM 1034 CA TYR A 63 -11.335 4.043 -1.638 1.00 0.00 C ATOM 1035 C TYR A 63 -11.679 2.947 -2.654 1.00 0.00 C ATOM 1036 O TYR A 63 -11.534 3.142 -3.846 1.00 0.00 O ATOM 1037 CB TYR A 63 -10.188 4.896 -2.175 1.00 0.00 C ATOM 1038 CG TYR A 63 -10.200 6.234 -1.479 1.00 0.00 C ATOM 1039 CD1 TYR A 63 -11.297 7.092 -1.629 1.00 0.00 C ATOM 1040 CD2 TYR A 63 -9.117 6.616 -0.682 1.00 0.00 C ATOM 1041 CE1 TYR A 63 -11.307 8.333 -0.980 1.00 0.00 C ATOM 1042 CE2 TYR A 63 -9.126 7.856 -0.033 1.00 0.00 C ATOM 1043 CZ TYR A 63 -10.222 8.715 -0.181 1.00 0.00 C ATOM 1044 OH TYR A 63 -10.232 9.937 0.458 1.00 0.00 O ATOM 0 H TYR A 63 -10.233 2.735 -0.345 1.00 0.00 H new ATOM 0 HA TYR A 63 -12.222 4.659 -1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -9.235 4.394 -2.007 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -10.292 5.031 -3.252 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -12.134 6.797 -2.244 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -8.272 5.953 -0.567 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -12.152 8.996 -1.096 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.288 8.150 0.582 1.00 0.00 H new ATOM 0 HH TYR A 63 -9.404 10.044 0.972 1.00 0.00 H new ATOM 1054 N GLY A 64 -12.156 1.812 -2.204 1.00 0.00 N ATOM 1055 CA GLY A 64 -12.534 0.727 -3.164 1.00 0.00 C ATOM 1056 C GLY A 64 -11.510 -0.411 -3.140 1.00 0.00 C ATOM 1057 O GLY A 64 -11.872 -1.572 -3.097 1.00 0.00 O ATOM 0 H GLY A 64 -12.300 1.590 -1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -13.520 0.339 -2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -12.604 1.137 -4.172 1.00 0.00 H new ATOM 1061 N TRP A 65 -10.236 -0.094 -3.175 1.00 0.00 N ATOM 1062 CA TRP A 65 -9.192 -1.172 -3.163 1.00 0.00 C ATOM 1063 C TRP A 65 -9.360 -2.032 -1.905 1.00 0.00 C ATOM 1064 O TRP A 65 -9.627 -1.525 -0.833 1.00 0.00 O ATOM 1065 CB TRP A 65 -7.788 -0.551 -3.165 1.00 0.00 C ATOM 1066 CG TRP A 65 -7.633 0.382 -4.327 1.00 0.00 C ATOM 1067 CD1 TRP A 65 -7.930 1.703 -4.311 1.00 0.00 C ATOM 1068 CD2 TRP A 65 -7.138 0.092 -5.667 1.00 0.00 C ATOM 1069 NE1 TRP A 65 -7.654 2.239 -5.556 1.00 0.00 N ATOM 1070 CE2 TRP A 65 -7.163 1.287 -6.426 1.00 0.00 C ATOM 1071 CE3 TRP A 65 -6.676 -1.080 -6.293 1.00 0.00 C ATOM 1072 CZ2 TRP A 65 -6.744 1.318 -7.756 1.00 0.00 C ATOM 1073 CZ3 TRP A 65 -6.253 -1.052 -7.633 1.00 0.00 C ATOM 1074 CH2 TRP A 65 -6.286 0.146 -8.362 1.00 0.00 C ATOM 0 H TRP A 65 -9.875 0.859 -3.211 1.00 0.00 H new ATOM 0 HA TRP A 65 -9.312 -1.789 -4.054 1.00 0.00 H new ATOM 0 HB2 TRP A 65 -7.620 -0.012 -2.233 1.00 0.00 H new ATOM 0 HB3 TRP A 65 -7.035 -1.338 -3.219 1.00 0.00 H new ATOM 0 HD1 TRP A 65 -8.319 2.249 -3.464 1.00 0.00 H new ATOM 0 HE1 TRP A 65 -7.796 3.219 -5.801 1.00 0.00 H new ATOM 0 HE3 TRP A 65 -6.646 -2.007 -5.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 -6.774 2.242 -8.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 -5.901 -1.958 -8.104 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -5.958 0.162 -9.391 1.00 0.00 H new ATOM 1085 N HIS A 66 -9.214 -3.329 -2.031 1.00 0.00 N ATOM 1086 CA HIS A 66 -9.372 -4.219 -0.841 1.00 0.00 C ATOM 1087 C HIS A 66 -8.560 -5.500 -1.032 1.00 0.00 C ATOM 1088 O HIS A 66 -8.936 -6.558 -0.562 1.00 0.00 O ATOM 1089 CB HIS A 66 -10.849 -4.575 -0.661 1.00 0.00 C ATOM 1090 CG HIS A 66 -11.561 -3.440 0.022 1.00 0.00 C ATOM 1091 ND1 HIS A 66 -12.559 -2.706 -0.602 1.00 0.00 N ATOM 1092 CD2 HIS A 66 -11.432 -2.902 1.278 1.00 0.00 C ATOM 1093 CE1 HIS A 66 -12.986 -1.776 0.272 1.00 0.00 C ATOM 1094 NE2 HIS A 66 -12.331 -1.851 1.434 1.00 0.00 N ATOM 0 H HIS A 66 -8.993 -3.807 -2.904 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.010 -3.696 0.044 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -11.306 -4.774 -1.630 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.945 -5.486 -0.070 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -12.906 -2.846 -1.551 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -10.738 -3.243 2.032 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -13.763 -1.057 0.060 1.00 0.00 H new ATOM 1334 N ARG A 83 6.595 -9.171 -3.190 1.00 0.00 N ATOM 1335 CA ARG A 83 5.473 -9.445 -4.139 1.00 0.00 C ATOM 1336 C ARG A 83 4.147 -8.931 -3.562 1.00 0.00 C ATOM 1337 O ARG A 83 3.550 -9.552 -2.703 1.00 0.00 O ATOM 1338 CB ARG A 83 5.372 -10.954 -4.384 1.00 0.00 C ATOM 1339 CG ARG A 83 6.447 -11.383 -5.387 1.00 0.00 C ATOM 1340 CD ARG A 83 6.146 -10.784 -6.764 1.00 0.00 C ATOM 1341 NE ARG A 83 6.273 -11.846 -7.801 1.00 0.00 N ATOM 1342 CZ ARG A 83 6.878 -11.588 -8.926 1.00 0.00 C ATOM 1343 NH1 ARG A 83 6.465 -10.606 -9.680 1.00 0.00 N ATOM 1344 NH2 ARG A 83 7.898 -12.311 -9.299 1.00 0.00 N ATOM 0 HA ARG A 83 5.671 -8.930 -5.079 1.00 0.00 H new ATOM 0 HB2 ARG A 83 5.499 -11.495 -3.446 1.00 0.00 H new ATOM 0 HB3 ARG A 83 4.383 -11.206 -4.766 1.00 0.00 H new ATOM 0 HG2 ARG A 83 7.428 -11.054 -5.044 1.00 0.00 H new ATOM 0 HG3 ARG A 83 6.481 -12.470 -5.454 1.00 0.00 H new ATOM 0 HD2 ARG A 83 5.140 -10.364 -6.779 1.00 0.00 H new ATOM 0 HD3 ARG A 83 6.836 -9.967 -6.977 1.00 0.00 H new ATOM 0 HE ARG A 83 5.887 -12.774 -7.631 1.00 0.00 H new ATOM 0 HH11 ARG A 83 5.668 -10.040 -9.389 1.00 0.00 H new ATOM 0 HH12 ARG A 83 6.939 -10.405 -10.560 1.00 0.00 H new ATOM 0 HH21 ARG A 83 8.222 -13.078 -8.710 1.00 0.00 H new ATOM 0 HH22 ARG A 83 8.371 -12.109 -10.180 1.00 0.00 H new ATOM 1358 N TRP A 84 3.679 -7.804 -4.045 1.00 0.00 N ATOM 1359 CA TRP A 84 2.385 -7.244 -3.547 1.00 0.00 C ATOM 1360 C TRP A 84 1.458 -6.984 -4.739 1.00 0.00 C ATOM 1361 O TRP A 84 1.890 -6.977 -5.877 1.00 0.00 O ATOM 1362 CB TRP A 84 2.633 -5.924 -2.817 1.00 0.00 C ATOM 1363 CG TRP A 84 3.217 -6.195 -1.472 1.00 0.00 C ATOM 1364 CD1 TRP A 84 4.481 -6.609 -1.251 1.00 0.00 C ATOM 1365 CD2 TRP A 84 2.585 -6.079 -0.165 1.00 0.00 C ATOM 1366 NE1 TRP A 84 4.675 -6.745 0.112 1.00 0.00 N ATOM 1367 CE2 TRP A 84 3.532 -6.433 0.824 1.00 0.00 C ATOM 1368 CE3 TRP A 84 1.297 -5.703 0.253 1.00 0.00 C ATOM 1369 CZ2 TRP A 84 3.212 -6.414 2.182 1.00 0.00 C ATOM 1370 CZ3 TRP A 84 0.970 -5.684 1.618 1.00 0.00 C ATOM 1371 CH2 TRP A 84 1.926 -6.039 2.581 1.00 0.00 C ATOM 0 H TRP A 84 4.140 -7.248 -4.765 1.00 0.00 H new ATOM 0 HA TRP A 84 1.927 -7.957 -2.861 1.00 0.00 H new ATOM 0 HB2 TRP A 84 3.310 -5.298 -3.398 1.00 0.00 H new ATOM 0 HB3 TRP A 84 1.698 -5.373 -2.714 1.00 0.00 H new ATOM 0 HD1 TRP A 84 5.221 -6.803 -2.013 1.00 0.00 H new ATOM 0 HE1 TRP A 84 5.553 -7.039 0.539 1.00 0.00 H new ATOM 0 HE3 TRP A 84 0.554 -5.427 -0.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 3.952 -6.687 2.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 -0.023 -5.394 1.928 1.00 0.00 H new ATOM 0 HH2 TRP A 84 1.669 -6.023 3.630 1.00 0.00 H new ATOM 1382 N GLU A 85 0.192 -6.761 -4.486 1.00 0.00 N ATOM 1383 CA GLU A 85 -0.763 -6.493 -5.603 1.00 0.00 C ATOM 1384 C GLU A 85 -2.023 -5.826 -5.041 1.00 0.00 C ATOM 1385 O GLU A 85 -2.468 -6.145 -3.954 1.00 0.00 O ATOM 1386 CB GLU A 85 -1.137 -7.817 -6.287 1.00 0.00 C ATOM 1387 CG GLU A 85 -1.050 -7.657 -7.807 1.00 0.00 C ATOM 1388 CD GLU A 85 -0.662 -8.994 -8.441 1.00 0.00 C ATOM 1389 OE1 GLU A 85 -1.555 -9.784 -8.703 1.00 0.00 O ATOM 1390 OE2 GLU A 85 0.521 -9.205 -8.657 1.00 0.00 O ATOM 0 H GLU A 85 -0.221 -6.753 -3.553 1.00 0.00 H new ATOM 0 HA GLU A 85 -0.298 -5.832 -6.334 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -0.466 -8.610 -5.956 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -2.146 -8.113 -6.000 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -2.008 -7.319 -8.203 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -0.313 -6.895 -8.061 1.00 0.00 H new ATOM 1397 N PHE A 86 -2.598 -4.901 -5.770 1.00 0.00 N ATOM 1398 CA PHE A 86 -3.826 -4.214 -5.279 1.00 0.00 C ATOM 1399 C PHE A 86 -4.918 -4.290 -6.351 1.00 0.00 C ATOM 1400 O PHE A 86 -4.674 -4.036 -7.515 1.00 0.00 O ATOM 1401 CB PHE A 86 -3.503 -2.746 -4.962 1.00 0.00 C ATOM 1402 CG PHE A 86 -2.330 -2.659 -3.999 1.00 0.00 C ATOM 1403 CD1 PHE A 86 -2.244 -3.527 -2.899 1.00 0.00 C ATOM 1404 CD2 PHE A 86 -1.329 -1.701 -4.205 1.00 0.00 C ATOM 1405 CE1 PHE A 86 -1.164 -3.437 -2.015 1.00 0.00 C ATOM 1406 CE2 PHE A 86 -0.248 -1.611 -3.319 1.00 0.00 C ATOM 1407 CZ PHE A 86 -0.165 -2.480 -2.225 1.00 0.00 C ATOM 0 H PHE A 86 -2.267 -4.594 -6.685 1.00 0.00 H new ATOM 0 HA PHE A 86 -4.180 -4.704 -4.372 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -3.267 -2.212 -5.882 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -4.376 -2.260 -4.527 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -3.014 -4.266 -2.735 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -1.391 -1.030 -5.049 1.00 0.00 H new ATOM 0 HE1 PHE A 86 -1.101 -4.106 -1.170 1.00 0.00 H new ATOM 0 HE2 PHE A 86 0.522 -0.871 -3.480 1.00 0.00 H new ATOM 0 HZ PHE A 86 0.670 -2.412 -1.543 1.00 0.00 H new ATOM 1417 N GLU A 87 -6.116 -4.647 -5.963 1.00 0.00 N ATOM 1418 CA GLU A 87 -7.230 -4.751 -6.951 1.00 0.00 C ATOM 1419 C GLU A 87 -8.470 -4.047 -6.394 1.00 0.00 C ATOM 1420 O GLU A 87 -8.608 -3.866 -5.198 1.00 0.00 O ATOM 1421 CB GLU A 87 -7.545 -6.231 -7.201 1.00 0.00 C ATOM 1422 CG GLU A 87 -8.128 -6.413 -8.612 1.00 0.00 C ATOM 1423 CD GLU A 87 -7.143 -7.198 -9.485 1.00 0.00 C ATOM 1424 OE1 GLU A 87 -6.541 -8.128 -8.975 1.00 0.00 O ATOM 1425 OE2 GLU A 87 -7.011 -6.857 -10.648 1.00 0.00 O ATOM 0 H GLU A 87 -6.370 -4.871 -5.001 1.00 0.00 H new ATOM 0 HA GLU A 87 -6.938 -4.278 -7.888 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -6.639 -6.827 -7.093 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -8.254 -6.591 -6.456 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -9.080 -6.942 -8.557 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -8.329 -5.440 -9.060 1.00 0.00 H new