USER MOD reduce.3.24.130724 H: found=0, std=0, add=546, rem=0, adj=13 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 174:sc= -0.007 USER MOD Set 1.2: A 18 ASN : amide:sc= -1.36 X(o=-1.4,f=-1.7) USER MOD Set 1.3: A 47 TYR OH : rot -1:sc= -0.0425 USER MOD Set 2.1: A 25 SER OG : rot 121:sc= 1.26 USER MOD Set 2.2: A 30 SER OG : rot 180:sc= 1.06 USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 8 LYS NZ :NH3+ -107:sc= -0.0423 (180deg=-0.649) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -162:sc= -0.526 (180deg=-1.91!) USER MOD Single : A 14 ASN : amide:sc= -0.0342 X(o=-0.034,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0206) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.4 X(o=-1.4,f=-1.1) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= -1.04 K(o=-1,f=-2) USER MOD Single : A 46 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0412) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0108 USER MOD Single : A 52 ASN : amide:sc= -0.0884 X(o=-0.088,f=-0.45) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.16) USER MOD Single : A 61 ASN : amide:sc= -0.0448 X(o=-0.045,f=0) USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 165:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -0.0353 X(o=-0.035,f=-0.0083) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 3 -11.313 12.710 -5.437 1.00 0.00 N ATOM 38 CA PRO A 3 -10.516 12.676 -4.187 1.00 0.00 C ATOM 39 C PRO A 3 -9.056 13.053 -4.466 1.00 0.00 C ATOM 40 O PRO A 3 -8.409 12.487 -5.329 1.00 0.00 O ATOM 41 CB PRO A 3 -10.618 11.231 -3.700 1.00 0.00 C ATOM 42 CG PRO A 3 -10.963 10.382 -4.935 1.00 0.00 C ATOM 43 CD PRO A 3 -11.551 11.344 -5.977 1.00 0.00 C ATOM 0 HA PRO A 3 -10.881 13.387 -3.445 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.679 10.904 -3.254 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.387 11.132 -2.933 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.074 9.885 -5.324 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.679 9.601 -4.681 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.068 11.216 -6.946 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -12.615 11.160 -6.124 1.00 0.00 H new ATOM 51 N ALA A 4 -8.538 14.009 -3.735 1.00 0.00 N ATOM 52 CA ALA A 4 -7.124 14.439 -3.940 1.00 0.00 C ATOM 53 C ALA A 4 -6.173 13.269 -3.667 1.00 0.00 C ATOM 54 O ALA A 4 -5.059 13.249 -4.152 1.00 0.00 O ATOM 55 CB ALA A 4 -6.796 15.587 -2.980 1.00 0.00 C ATOM 0 H ALA A 4 -9.038 14.511 -3.002 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.000 14.770 -4.971 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.763 15.902 -3.129 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.463 16.427 -3.175 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.928 15.250 -1.952 1.00 0.00 H new ATOM 61 N PHE A 5 -6.599 12.300 -2.893 1.00 0.00 N ATOM 62 CA PHE A 5 -5.713 11.137 -2.587 1.00 0.00 C ATOM 63 C PHE A 5 -5.498 10.305 -3.857 1.00 0.00 C ATOM 64 O PHE A 5 -4.405 9.835 -4.110 1.00 0.00 O ATOM 65 CB PHE A 5 -6.358 10.271 -1.495 1.00 0.00 C ATOM 66 CG PHE A 5 -5.478 9.075 -1.198 1.00 0.00 C ATOM 67 CD1 PHE A 5 -4.240 9.251 -0.570 1.00 0.00 C ATOM 68 CD2 PHE A 5 -5.901 7.791 -1.565 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.424 8.143 -0.308 1.00 0.00 C ATOM 70 CE2 PHE A 5 -5.085 6.684 -1.304 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.848 6.859 -0.676 1.00 0.00 C ATOM 0 H PHE A 5 -7.522 12.266 -2.461 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.748 11.499 -2.231 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.503 10.860 -0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.344 9.937 -1.819 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.914 10.241 -0.287 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.857 7.655 -2.049 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.469 8.278 0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.411 5.694 -1.588 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.219 6.004 -0.474 1.00 0.00 H new ATOM 81 N VAL A 6 -6.523 10.112 -4.649 1.00 0.00 N ATOM 82 CA VAL A 6 -6.357 9.304 -5.893 1.00 0.00 C ATOM 83 C VAL A 6 -5.638 10.150 -6.948 1.00 0.00 C ATOM 84 O VAL A 6 -4.958 9.625 -7.809 1.00 0.00 O ATOM 85 CB VAL A 6 -7.724 8.846 -6.408 1.00 0.00 C ATOM 86 CG1 VAL A 6 -7.538 7.941 -7.631 1.00 0.00 C ATOM 87 CG2 VAL A 6 -8.431 8.057 -5.303 1.00 0.00 C ATOM 0 H VAL A 6 -7.462 10.477 -4.488 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.760 8.417 -5.679 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.319 9.715 -6.688 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.513 7.617 -7.995 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.022 8.493 -8.417 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.947 7.069 -7.352 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.406 7.726 -5.659 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.829 7.189 -5.034 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.562 8.694 -4.428 1.00 0.00 H new ATOM 97 N ASN A 7 -5.758 11.457 -6.877 1.00 0.00 N ATOM 98 CA ASN A 7 -5.046 12.325 -7.865 1.00 0.00 C ATOM 99 C ASN A 7 -3.541 12.150 -7.650 1.00 0.00 C ATOM 100 O ASN A 7 -2.780 11.984 -8.585 1.00 0.00 O ATOM 101 CB ASN A 7 -5.430 13.790 -7.641 1.00 0.00 C ATOM 102 CG ASN A 7 -6.793 14.069 -8.277 1.00 0.00 C ATOM 103 OD1 ASN A 7 -7.703 13.271 -8.166 1.00 0.00 O ATOM 104 ND2 ASN A 7 -6.974 15.176 -8.943 1.00 0.00 N ATOM 0 H ASN A 7 -6.315 11.955 -6.182 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.321 12.044 -8.881 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.465 14.008 -6.574 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.674 14.445 -8.075 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.879 15.372 -9.371 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.210 15.846 -9.036 1.00 0.00 H new ATOM 111 N LYS A 8 -3.120 12.157 -6.411 1.00 0.00 N ATOM 112 CA LYS A 8 -1.675 11.959 -6.096 1.00 0.00 C ATOM 113 C LYS A 8 -1.320 10.477 -6.299 1.00 0.00 C ATOM 114 O LYS A 8 -0.187 10.128 -6.567 1.00 0.00 O ATOM 115 CB LYS A 8 -1.410 12.359 -4.635 1.00 0.00 C ATOM 116 CG LYS A 8 -2.306 11.543 -3.698 1.00 0.00 C ATOM 117 CD LYS A 8 -1.849 11.739 -2.249 1.00 0.00 C ATOM 118 CE LYS A 8 -2.124 13.182 -1.815 1.00 0.00 C ATOM 119 NZ LYS A 8 -0.880 13.991 -1.957 1.00 0.00 N ATOM 0 H LYS A 8 -3.721 12.293 -5.598 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.063 12.577 -6.753 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.362 12.191 -4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.602 13.423 -4.500 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.344 11.856 -3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.261 10.487 -3.964 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.375 11.045 -1.594 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.785 11.518 -2.159 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.920 13.610 -2.424 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.467 13.202 -0.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.488 14.192 -1.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.182 13.460 -2.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.101 14.886 -2.439 1.00 0.00 H new ATOM 133 N LEU A 9 -2.295 9.609 -6.173 1.00 0.00 N ATOM 134 CA LEU A 9 -2.061 8.147 -6.352 1.00 0.00 C ATOM 135 C LEU A 9 -1.514 7.880 -7.758 1.00 0.00 C ATOM 136 O LEU A 9 -0.484 7.261 -7.922 1.00 0.00 O ATOM 137 CB LEU A 9 -3.403 7.426 -6.180 1.00 0.00 C ATOM 138 CG LEU A 9 -3.238 5.915 -6.344 1.00 0.00 C ATOM 139 CD1 LEU A 9 -2.723 5.307 -5.038 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.596 5.306 -6.703 1.00 0.00 C ATOM 0 H LEU A 9 -3.258 9.860 -5.950 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.339 7.788 -5.619 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.814 7.646 -5.195 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.117 7.799 -6.914 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.520 5.704 -7.136 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.607 4.230 -5.159 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.760 5.750 -4.786 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.435 5.507 -4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.491 4.228 -6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.310 5.515 -5.907 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.955 5.741 -7.636 1.00 0.00 H new ATOM 152 N TRP A 10 -2.211 8.331 -8.765 1.00 0.00 N ATOM 153 CA TRP A 10 -1.762 8.104 -10.170 1.00 0.00 C ATOM 154 C TRP A 10 -0.424 8.807 -10.422 1.00 0.00 C ATOM 155 O TRP A 10 0.338 8.411 -11.284 1.00 0.00 O ATOM 156 CB TRP A 10 -2.820 8.665 -11.123 1.00 0.00 C ATOM 157 CG TRP A 10 -3.957 7.699 -11.231 1.00 0.00 C ATOM 158 CD1 TRP A 10 -3.842 6.396 -11.576 1.00 0.00 C ATOM 159 CD2 TRP A 10 -5.376 7.935 -10.998 1.00 0.00 C ATOM 160 NE1 TRP A 10 -5.101 5.821 -11.571 1.00 0.00 N ATOM 161 CE2 TRP A 10 -6.078 6.728 -11.222 1.00 0.00 C ATOM 162 CE3 TRP A 10 -6.115 9.068 -10.617 1.00 0.00 C ATOM 163 CZ2 TRP A 10 -7.461 6.646 -11.077 1.00 0.00 C ATOM 164 CZ3 TRP A 10 -7.509 8.989 -10.468 1.00 0.00 C ATOM 165 CH2 TRP A 10 -8.180 7.781 -10.697 1.00 0.00 C ATOM 0 H TRP A 10 -3.082 8.853 -8.674 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.632 7.035 -10.339 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.180 9.627 -10.758 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.383 8.840 -12.106 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.920 5.888 -11.816 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.284 4.844 -11.798 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.608 10.005 -10.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.973 5.712 -11.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.068 9.866 -10.175 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -9.252 7.728 -10.580 1.00 0.00 H new ATOM 176 N SER A 11 -0.138 9.850 -9.687 1.00 0.00 N ATOM 177 CA SER A 11 1.142 10.592 -9.888 1.00 0.00 C ATOM 178 C SER A 11 2.340 9.674 -9.621 1.00 0.00 C ATOM 179 O SER A 11 3.335 9.727 -10.321 1.00 0.00 O ATOM 180 CB SER A 11 1.191 11.783 -8.930 1.00 0.00 C ATOM 181 OG SER A 11 2.283 12.623 -9.280 1.00 0.00 O ATOM 0 H SER A 11 -0.740 10.222 -8.952 1.00 0.00 H new ATOM 0 HA SER A 11 1.190 10.942 -10.919 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.257 12.342 -8.979 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.300 11.434 -7.903 1.00 0.00 H new ATOM 0 HG SER A 11 2.316 13.388 -8.669 1.00 0.00 H new ATOM 187 N MET A 12 2.264 8.847 -8.608 1.00 0.00 N ATOM 188 CA MET A 12 3.413 7.936 -8.290 1.00 0.00 C ATOM 189 C MET A 12 3.260 6.610 -9.040 1.00 0.00 C ATOM 190 O MET A 12 4.231 5.930 -9.311 1.00 0.00 O ATOM 191 CB MET A 12 3.459 7.629 -6.786 1.00 0.00 C ATOM 192 CG MET A 12 3.108 8.871 -5.954 1.00 0.00 C ATOM 193 SD MET A 12 3.299 8.503 -4.185 1.00 0.00 S ATOM 194 CE MET A 12 2.349 6.957 -4.132 1.00 0.00 C ATOM 0 H MET A 12 1.459 8.761 -7.987 1.00 0.00 H new ATOM 0 HA MET A 12 4.330 8.440 -8.595 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.761 6.824 -6.555 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.454 7.276 -6.515 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.756 9.702 -6.234 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.084 9.181 -6.162 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.074 6.734 -3.101 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.446 7.064 -4.734 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.956 6.143 -4.529 1.00 0.00 H new ATOM 204 N VAL A 13 2.049 6.225 -9.348 1.00 0.00 N ATOM 205 CA VAL A 13 1.822 4.928 -10.053 1.00 0.00 C ATOM 206 C VAL A 13 1.853 5.121 -11.575 1.00 0.00 C ATOM 207 O VAL A 13 1.508 4.222 -12.320 1.00 0.00 O ATOM 208 CB VAL A 13 0.459 4.359 -9.651 1.00 0.00 C ATOM 209 CG1 VAL A 13 0.344 2.922 -10.152 1.00 0.00 C ATOM 210 CG2 VAL A 13 0.312 4.364 -8.127 1.00 0.00 C ATOM 0 H VAL A 13 1.203 6.756 -9.141 1.00 0.00 H new ATOM 0 HA VAL A 13 2.617 4.239 -9.768 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.324 4.976 -10.092 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.626 2.514 -9.867 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.440 2.906 -11.238 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.136 2.318 -9.709 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.662 3.957 -7.854 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.098 3.753 -7.684 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.395 5.386 -7.757 1.00 0.00 H new ATOM 220 N ASN A 14 2.263 6.275 -12.048 1.00 0.00 N ATOM 221 CA ASN A 14 2.314 6.506 -13.523 1.00 0.00 C ATOM 222 C ASN A 14 3.591 5.886 -14.121 1.00 0.00 C ATOM 223 O ASN A 14 3.831 5.988 -15.309 1.00 0.00 O ATOM 224 CB ASN A 14 2.296 8.017 -13.798 1.00 0.00 C ATOM 225 CG ASN A 14 1.183 8.351 -14.796 1.00 0.00 C ATOM 226 OD1 ASN A 14 0.348 9.194 -14.533 1.00 0.00 O ATOM 227 ND2 ASN A 14 1.135 7.721 -15.938 1.00 0.00 N ATOM 0 H ASN A 14 2.563 7.064 -11.475 1.00 0.00 H new ATOM 0 HA ASN A 14 1.448 6.034 -13.988 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.139 8.563 -12.868 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.260 8.335 -14.195 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.397 7.936 -16.609 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.835 7.013 -16.160 1.00 0.00 H new ATOM 234 N ASP A 15 4.411 5.242 -13.315 1.00 0.00 N ATOM 235 CA ASP A 15 5.661 4.617 -13.845 1.00 0.00 C ATOM 236 C ASP A 15 6.555 5.684 -14.487 1.00 0.00 C ATOM 237 O ASP A 15 7.351 5.390 -15.357 1.00 0.00 O ATOM 238 CB ASP A 15 5.295 3.558 -14.890 1.00 0.00 C ATOM 239 CG ASP A 15 6.542 2.758 -15.271 1.00 0.00 C ATOM 240 OD1 ASP A 15 6.861 1.822 -14.556 1.00 0.00 O ATOM 241 OD2 ASP A 15 7.155 3.091 -16.272 1.00 0.00 O ATOM 0 H ASP A 15 4.263 5.125 -12.313 1.00 0.00 H new ATOM 0 HA ASP A 15 6.203 4.151 -13.022 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.530 2.891 -14.493 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.873 4.036 -15.774 1.00 0.00 H new ATOM 246 N LYS A 16 6.429 6.919 -14.071 1.00 0.00 N ATOM 247 CA LYS A 16 7.278 7.995 -14.665 1.00 0.00 C ATOM 248 C LYS A 16 8.550 8.179 -13.829 1.00 0.00 C ATOM 249 O LYS A 16 9.626 7.772 -14.225 1.00 0.00 O ATOM 250 CB LYS A 16 6.479 9.306 -14.716 1.00 0.00 C ATOM 251 CG LYS A 16 6.507 9.870 -16.140 1.00 0.00 C ATOM 252 CD LYS A 16 5.569 9.053 -17.035 1.00 0.00 C ATOM 253 CE LYS A 16 6.215 8.845 -18.406 1.00 0.00 C ATOM 254 NZ LYS A 16 6.280 10.147 -19.124 1.00 0.00 N ATOM 0 H LYS A 16 5.778 7.227 -13.349 1.00 0.00 H new ATOM 0 HA LYS A 16 7.566 7.713 -15.678 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.450 9.129 -14.405 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.903 10.029 -14.019 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.201 10.916 -16.134 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.522 9.838 -16.535 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.357 8.089 -16.572 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.616 9.569 -17.146 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.217 8.431 -18.289 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.638 8.125 -18.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.592 9.988 -20.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.338 10.589 -19.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.955 10.775 -18.643 1.00 0.00 H new ATOM 268 N SER A 17 8.433 8.795 -12.678 1.00 0.00 N ATOM 269 CA SER A 17 9.630 9.017 -11.813 1.00 0.00 C ATOM 270 C SER A 17 9.736 7.891 -10.778 1.00 0.00 C ATOM 271 O SER A 17 10.030 8.122 -9.620 1.00 0.00 O ATOM 272 CB SER A 17 9.496 10.361 -11.096 1.00 0.00 C ATOM 273 OG SER A 17 8.385 10.314 -10.210 1.00 0.00 O ATOM 0 H SER A 17 7.556 9.154 -12.300 1.00 0.00 H new ATOM 0 HA SER A 17 10.528 9.022 -12.431 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.408 10.583 -10.542 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.362 11.162 -11.823 1.00 0.00 H new ATOM 0 HG SER A 17 8.358 11.135 -9.675 1.00 0.00 H new ATOM 279 N ASN A 18 9.495 6.674 -11.192 1.00 0.00 N ATOM 280 CA ASN A 18 9.575 5.511 -10.252 1.00 0.00 C ATOM 281 C ASN A 18 9.124 4.250 -10.994 1.00 0.00 C ATOM 282 O ASN A 18 8.388 3.433 -10.472 1.00 0.00 O ATOM 283 CB ASN A 18 8.673 5.738 -9.025 1.00 0.00 C ATOM 284 CG ASN A 18 7.340 6.364 -9.447 1.00 0.00 C ATOM 285 OD1 ASN A 18 6.597 5.787 -10.215 1.00 0.00 O ATOM 286 ND2 ASN A 18 7.008 7.532 -8.971 1.00 0.00 N ATOM 0 H ASN A 18 9.244 6.432 -12.150 1.00 0.00 H new ATOM 0 HA ASN A 18 10.602 5.401 -9.905 1.00 0.00 H new ATOM 0 HB2 ASN A 18 8.492 4.790 -8.519 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.177 6.389 -8.311 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.124 7.961 -9.244 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.632 8.016 -8.326 1.00 0.00 H new ATOM 293 N GLU A 19 9.561 4.098 -12.217 1.00 0.00 N ATOM 294 CA GLU A 19 9.172 2.907 -13.023 1.00 0.00 C ATOM 295 C GLU A 19 9.867 1.649 -12.463 1.00 0.00 C ATOM 296 O GLU A 19 9.401 0.543 -12.663 1.00 0.00 O ATOM 297 CB GLU A 19 9.560 3.169 -14.499 1.00 0.00 C ATOM 298 CG GLU A 19 9.638 1.864 -15.308 1.00 0.00 C ATOM 299 CD GLU A 19 11.092 1.389 -15.372 1.00 0.00 C ATOM 300 OE1 GLU A 19 11.517 0.720 -14.445 1.00 0.00 O ATOM 301 OE2 GLU A 19 11.754 1.704 -16.347 1.00 0.00 O ATOM 0 H GLU A 19 10.177 4.756 -12.695 1.00 0.00 H new ATOM 0 HA GLU A 19 8.097 2.736 -12.968 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.828 3.836 -14.955 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.523 3.679 -14.537 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.014 1.099 -14.845 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.252 2.024 -16.315 1.00 0.00 H new ATOM 308 N LYS A 20 10.967 1.808 -11.768 1.00 0.00 N ATOM 309 CA LYS A 20 11.675 0.616 -11.204 1.00 0.00 C ATOM 310 C LYS A 20 11.123 0.279 -9.807 1.00 0.00 C ATOM 311 O LYS A 20 11.706 -0.509 -9.085 1.00 0.00 O ATOM 312 CB LYS A 20 13.179 0.919 -11.104 1.00 0.00 C ATOM 313 CG LYS A 20 13.945 0.113 -12.156 1.00 0.00 C ATOM 314 CD LYS A 20 15.432 0.078 -11.788 1.00 0.00 C ATOM 315 CE LYS A 20 16.051 -1.247 -12.244 1.00 0.00 C ATOM 316 NZ LYS A 20 17.385 -0.985 -12.856 1.00 0.00 N ATOM 0 H LYS A 20 11.404 2.708 -11.567 1.00 0.00 H new ATOM 0 HA LYS A 20 11.513 -0.238 -11.861 1.00 0.00 H new ATOM 0 HB2 LYS A 20 13.355 1.985 -11.251 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.543 0.671 -10.107 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.549 -0.901 -12.212 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.813 0.562 -13.141 1.00 0.00 H new ATOM 0 HD2 LYS A 20 15.952 0.913 -12.258 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.552 0.194 -10.711 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.154 -1.924 -11.396 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.397 -1.737 -12.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.807 -1.883 -13.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.273 -0.354 -13.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.007 -0.535 -12.154 1.00 0.00 H new ATOM 330 N PHE A 21 10.017 0.870 -9.414 1.00 0.00 N ATOM 331 CA PHE A 21 9.451 0.580 -8.061 1.00 0.00 C ATOM 332 C PHE A 21 7.952 0.244 -8.155 1.00 0.00 C ATOM 333 O PHE A 21 7.422 -0.454 -7.311 1.00 0.00 O ATOM 334 CB PHE A 21 9.652 1.802 -7.164 1.00 0.00 C ATOM 335 CG PHE A 21 11.124 2.145 -7.114 1.00 0.00 C ATOM 336 CD1 PHE A 21 12.030 1.255 -6.523 1.00 0.00 C ATOM 337 CD2 PHE A 21 11.584 3.349 -7.663 1.00 0.00 C ATOM 338 CE1 PHE A 21 13.394 1.569 -6.479 1.00 0.00 C ATOM 339 CE2 PHE A 21 12.948 3.663 -7.619 1.00 0.00 C ATOM 340 CZ PHE A 21 13.853 2.772 -7.027 1.00 0.00 C ATOM 0 H PHE A 21 9.485 1.538 -9.972 1.00 0.00 H new ATOM 0 HA PHE A 21 9.967 -0.282 -7.639 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.082 2.648 -7.548 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.280 1.597 -6.160 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.676 0.326 -6.101 1.00 0.00 H new ATOM 0 HD2 PHE A 21 10.887 4.035 -8.120 1.00 0.00 H new ATOM 0 HE1 PHE A 21 14.092 0.883 -6.022 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.302 4.592 -8.041 1.00 0.00 H new ATOM 0 HZ PHE A 21 14.905 3.014 -6.994 1.00 0.00 H new ATOM 350 N ILE A 22 7.263 0.730 -9.162 1.00 0.00 N ATOM 351 CA ILE A 22 5.805 0.431 -9.290 1.00 0.00 C ATOM 352 C ILE A 22 5.399 0.491 -10.770 1.00 0.00 C ATOM 353 O ILE A 22 6.077 1.091 -11.582 1.00 0.00 O ATOM 354 CB ILE A 22 5.009 1.454 -8.471 1.00 0.00 C ATOM 355 CG1 ILE A 22 3.516 1.128 -8.550 1.00 0.00 C ATOM 356 CG2 ILE A 22 5.254 2.867 -9.012 1.00 0.00 C ATOM 357 CD1 ILE A 22 2.796 1.775 -7.369 1.00 0.00 C ATOM 0 H ILE A 22 7.650 1.320 -9.899 1.00 0.00 H new ATOM 0 HA ILE A 22 5.593 -0.569 -8.911 1.00 0.00 H new ATOM 0 HB ILE A 22 5.337 1.408 -7.433 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.101 1.494 -9.489 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.366 0.048 -8.535 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.684 3.586 -8.423 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.316 3.103 -8.944 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.936 2.918 -10.053 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.732 1.545 -7.421 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.205 1.387 -6.436 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.936 2.855 -7.405 1.00 0.00 H new ATOM 369 N HIS A 23 4.301 -0.128 -11.119 1.00 0.00 N ATOM 370 CA HIS A 23 3.849 -0.116 -12.542 1.00 0.00 C ATOM 371 C HIS A 23 2.478 -0.787 -12.652 1.00 0.00 C ATOM 372 O HIS A 23 2.112 -1.602 -11.827 1.00 0.00 O ATOM 373 CB HIS A 23 4.858 -0.879 -13.405 1.00 0.00 C ATOM 374 CG HIS A 23 5.082 -2.252 -12.826 1.00 0.00 C ATOM 375 ND1 HIS A 23 4.495 -3.386 -13.364 1.00 0.00 N ATOM 376 CD2 HIS A 23 5.822 -2.686 -11.753 1.00 0.00 C ATOM 377 CE1 HIS A 23 4.888 -4.438 -12.622 1.00 0.00 C ATOM 378 NE2 HIS A 23 5.697 -4.065 -11.626 1.00 0.00 N ATOM 0 H HIS A 23 3.697 -0.642 -10.478 1.00 0.00 H new ATOM 0 HA HIS A 23 3.777 0.915 -12.889 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.489 -0.960 -14.428 1.00 0.00 H new ATOM 0 HB3 HIS A 23 5.801 -0.333 -13.448 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.877 -3.418 -14.175 1.00 0.00 H new ATOM 0 HD2 HIS A 23 6.411 -2.053 -11.106 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.587 -5.458 -12.809 1.00 0.00 H new ATOM 386 N TRP A 24 1.722 -0.452 -13.668 1.00 0.00 N ATOM 387 CA TRP A 24 0.373 -1.068 -13.839 1.00 0.00 C ATOM 388 C TRP A 24 0.530 -2.548 -14.199 1.00 0.00 C ATOM 389 O TRP A 24 1.628 -3.031 -14.408 1.00 0.00 O ATOM 390 CB TRP A 24 -0.385 -0.349 -14.962 1.00 0.00 C ATOM 391 CG TRP A 24 -0.544 1.109 -14.638 1.00 0.00 C ATOM 392 CD1 TRP A 24 -0.763 1.623 -13.402 1.00 0.00 C ATOM 393 CD2 TRP A 24 -0.514 2.248 -15.551 1.00 0.00 C ATOM 394 NE1 TRP A 24 -0.860 3.000 -13.499 1.00 0.00 N ATOM 395 CE2 TRP A 24 -0.715 3.433 -14.802 1.00 0.00 C ATOM 396 CE3 TRP A 24 -0.330 2.367 -16.941 1.00 0.00 C ATOM 397 CZ2 TRP A 24 -0.733 4.688 -15.409 1.00 0.00 C ATOM 398 CZ3 TRP A 24 -0.349 3.631 -17.556 1.00 0.00 C ATOM 399 CH2 TRP A 24 -0.550 4.789 -16.791 1.00 0.00 C ATOM 0 H TRP A 24 1.983 0.223 -14.387 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.186 -0.975 -12.908 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.154 -0.462 -15.903 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -1.365 -0.806 -15.099 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -0.848 1.050 -12.490 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -1.019 3.620 -12.705 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.173 1.482 -17.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -0.887 5.577 -14.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -0.208 3.711 -18.624 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -0.563 5.757 -17.269 1.00 0.00 H new ATOM 410 N SER A 25 -0.561 -3.266 -14.271 1.00 0.00 N ATOM 411 CA SER A 25 -0.489 -4.717 -14.617 1.00 0.00 C ATOM 412 C SER A 25 0.020 -4.877 -16.052 1.00 0.00 C ATOM 413 O SER A 25 0.972 -5.593 -16.305 1.00 0.00 O ATOM 414 CB SER A 25 -1.883 -5.337 -14.497 1.00 0.00 C ATOM 415 OG SER A 25 -2.021 -5.933 -13.214 1.00 0.00 O ATOM 0 H SER A 25 -1.502 -2.909 -14.104 1.00 0.00 H new ATOM 0 HA SER A 25 0.194 -5.221 -13.933 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.647 -4.573 -14.640 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.030 -6.085 -15.276 1.00 0.00 H new ATOM 0 HG SER A 25 -2.776 -5.523 -12.742 1.00 0.00 H new ATOM 468 N SER A 30 -4.499 -3.230 -12.807 1.00 0.00 N ATOM 469 CA SER A 30 -4.277 -3.114 -11.335 1.00 0.00 C ATOM 470 C SER A 30 -2.838 -2.661 -11.063 1.00 0.00 C ATOM 471 O SER A 30 -2.088 -2.369 -11.976 1.00 0.00 O ATOM 472 CB SER A 30 -4.514 -4.476 -10.682 1.00 0.00 C ATOM 473 OG SER A 30 -3.912 -5.488 -11.478 1.00 0.00 O ATOM 0 HA SER A 30 -4.969 -2.381 -10.920 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.093 -4.489 -9.677 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.583 -4.663 -10.582 1.00 0.00 H new ATOM 0 HG SER A 30 -4.061 -6.363 -11.062 1.00 0.00 H new ATOM 479 N ILE A 31 -2.451 -2.599 -9.814 1.00 0.00 N ATOM 480 CA ILE A 31 -1.063 -2.163 -9.474 1.00 0.00 C ATOM 481 C ILE A 31 -0.220 -3.386 -9.102 1.00 0.00 C ATOM 482 O ILE A 31 -0.703 -4.318 -8.488 1.00 0.00 O ATOM 483 CB ILE A 31 -1.101 -1.196 -8.285 1.00 0.00 C ATOM 484 CG1 ILE A 31 -2.091 -0.063 -8.577 1.00 0.00 C ATOM 485 CG2 ILE A 31 0.297 -0.608 -8.060 1.00 0.00 C ATOM 486 CD1 ILE A 31 -2.365 0.721 -7.291 1.00 0.00 C ATOM 0 H ILE A 31 -3.038 -2.832 -9.013 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.623 -1.662 -10.336 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.418 -1.733 -7.391 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.685 0.601 -9.340 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.021 -0.472 -8.971 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.271 0.080 -7.215 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.001 -1.413 -7.851 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.614 -0.072 -8.954 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.069 1.527 -7.499 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.789 0.053 -6.541 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.432 1.142 -6.916 1.00 0.00 H new ATOM 498 N VAL A 32 1.038 -3.382 -9.466 1.00 0.00 N ATOM 499 CA VAL A 32 1.923 -4.537 -9.133 1.00 0.00 C ATOM 500 C VAL A 32 3.161 -4.022 -8.395 1.00 0.00 C ATOM 501 O VAL A 32 3.856 -3.144 -8.871 1.00 0.00 O ATOM 502 CB VAL A 32 2.340 -5.247 -10.427 1.00 0.00 C ATOM 503 CG1 VAL A 32 3.221 -6.459 -10.099 1.00 0.00 C ATOM 504 CG2 VAL A 32 1.086 -5.717 -11.169 1.00 0.00 C ATOM 0 H VAL A 32 1.490 -2.626 -9.981 1.00 0.00 H new ATOM 0 HA VAL A 32 1.391 -5.243 -8.495 1.00 0.00 H new ATOM 0 HB VAL A 32 2.904 -4.555 -11.052 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.513 -6.958 -11.023 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.113 -6.127 -9.568 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.664 -7.155 -9.472 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.376 -6.223 -12.090 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.526 -6.407 -10.537 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.461 -4.857 -11.409 1.00 0.00 H new ATOM 514 N VAL A 33 3.437 -4.561 -7.234 1.00 0.00 N ATOM 515 CA VAL A 33 4.626 -4.105 -6.455 1.00 0.00 C ATOM 516 C VAL A 33 5.744 -5.155 -6.553 1.00 0.00 C ATOM 517 O VAL A 33 5.681 -6.175 -5.893 1.00 0.00 O ATOM 518 CB VAL A 33 4.237 -3.924 -4.985 1.00 0.00 C ATOM 519 CG1 VAL A 33 5.414 -3.311 -4.219 1.00 0.00 C ATOM 520 CG2 VAL A 33 3.016 -2.999 -4.881 1.00 0.00 C ATOM 0 H VAL A 33 2.888 -5.299 -6.792 1.00 0.00 H new ATOM 0 HA VAL A 33 4.978 -3.157 -6.863 1.00 0.00 H new ATOM 0 HB VAL A 33 3.988 -4.894 -4.555 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.139 -3.181 -3.172 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.277 -3.973 -4.288 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.664 -2.342 -4.651 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.743 -2.873 -3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.258 -2.028 -5.312 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.179 -3.439 -5.424 1.00 0.00 H new ATOM 530 N PRO A 34 6.739 -4.870 -7.367 1.00 0.00 N ATOM 531 CA PRO A 34 7.851 -5.842 -7.487 1.00 0.00 C ATOM 532 C PRO A 34 8.829 -5.657 -6.325 1.00 0.00 C ATOM 533 O PRO A 34 9.442 -6.600 -5.860 1.00 0.00 O ATOM 534 CB PRO A 34 8.521 -5.508 -8.820 1.00 0.00 C ATOM 535 CG PRO A 34 8.156 -4.047 -9.132 1.00 0.00 C ATOM 536 CD PRO A 34 6.909 -3.719 -8.295 1.00 0.00 C ATOM 0 HA PRO A 34 7.511 -6.877 -7.454 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.602 -5.633 -8.754 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.170 -6.173 -9.609 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.979 -3.379 -8.879 1.00 0.00 H new ATOM 0 HG3 PRO A 34 7.955 -3.916 -10.195 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.040 -2.787 -7.745 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.032 -3.594 -8.930 1.00 0.00 H new ATOM 544 N ASN A 35 8.971 -4.444 -5.854 1.00 0.00 N ATOM 545 CA ASN A 35 9.900 -4.177 -4.719 1.00 0.00 C ATOM 546 C ASN A 35 9.262 -3.157 -3.773 1.00 0.00 C ATOM 547 O ASN A 35 9.510 -1.970 -3.868 1.00 0.00 O ATOM 548 CB ASN A 35 11.219 -3.621 -5.260 1.00 0.00 C ATOM 549 CG ASN A 35 12.094 -4.774 -5.756 1.00 0.00 C ATOM 550 OD1 ASN A 35 12.830 -5.364 -4.991 1.00 0.00 O ATOM 551 ND2 ASN A 35 12.044 -5.122 -7.012 1.00 0.00 N ATOM 0 H ASN A 35 8.480 -3.624 -6.210 1.00 0.00 H new ATOM 0 HA ASN A 35 10.094 -5.103 -4.178 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.025 -2.922 -6.073 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.739 -3.065 -4.480 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.623 -5.890 -7.352 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.426 -4.626 -7.654 1.00 0.00 H new ATOM 558 N ARG A 36 8.439 -3.615 -2.867 1.00 0.00 N ATOM 559 CA ARG A 36 7.769 -2.686 -1.909 1.00 0.00 C ATOM 560 C ARG A 36 8.787 -2.154 -0.893 1.00 0.00 C ATOM 561 O ARG A 36 8.618 -1.084 -0.338 1.00 0.00 O ATOM 562 CB ARG A 36 6.668 -3.448 -1.165 1.00 0.00 C ATOM 563 CG ARG A 36 5.624 -2.460 -0.635 1.00 0.00 C ATOM 564 CD ARG A 36 4.856 -3.091 0.532 1.00 0.00 C ATOM 565 NE ARG A 36 3.391 -2.987 0.277 1.00 0.00 N ATOM 566 CZ ARG A 36 2.562 -2.852 1.277 1.00 0.00 C ATOM 567 NH1 ARG A 36 2.704 -3.587 2.346 1.00 0.00 N ATOM 568 NH2 ARG A 36 1.593 -1.981 1.209 1.00 0.00 N ATOM 0 H ARG A 36 8.200 -4.600 -2.749 1.00 0.00 H new ATOM 0 HA ARG A 36 7.342 -1.847 -2.459 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.195 -4.168 -1.833 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.099 -4.015 -0.339 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.112 -1.542 -0.307 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.932 -2.186 -1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.143 -4.136 0.647 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.110 -2.586 1.464 1.00 0.00 H new ATOM 0 HE ARG A 36 3.036 -3.021 -0.679 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.462 -4.267 2.400 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.057 -3.482 3.127 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.483 -1.405 0.374 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.946 -1.876 1.990 1.00 0.00 H new ATOM 582 N GLU A 37 9.828 -2.900 -0.634 1.00 0.00 N ATOM 583 CA GLU A 37 10.852 -2.457 0.361 1.00 0.00 C ATOM 584 C GLU A 37 11.576 -1.195 -0.126 1.00 0.00 C ATOM 585 O GLU A 37 11.925 -0.335 0.660 1.00 0.00 O ATOM 586 CB GLU A 37 11.872 -3.583 0.579 1.00 0.00 C ATOM 587 CG GLU A 37 12.546 -3.944 -0.751 1.00 0.00 C ATOM 588 CD GLU A 37 13.533 -5.092 -0.532 1.00 0.00 C ATOM 589 OE1 GLU A 37 13.084 -6.221 -0.417 1.00 0.00 O ATOM 590 OE2 GLU A 37 14.722 -4.824 -0.486 1.00 0.00 O ATOM 0 H GLU A 37 10.015 -3.803 -1.071 1.00 0.00 H new ATOM 0 HA GLU A 37 10.348 -2.226 1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.623 -3.269 1.304 1.00 0.00 H new ATOM 0 HB3 GLU A 37 11.375 -4.460 0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 37 11.794 -4.233 -1.485 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.067 -3.075 -1.154 1.00 0.00 H new ATOM 597 N ARG A 38 11.822 -1.085 -1.407 1.00 0.00 N ATOM 598 CA ARG A 38 12.543 0.113 -1.936 1.00 0.00 C ATOM 599 C ARG A 38 11.546 1.210 -2.314 1.00 0.00 C ATOM 600 O ARG A 38 11.848 2.384 -2.241 1.00 0.00 O ATOM 601 CB ARG A 38 13.347 -0.291 -3.170 1.00 0.00 C ATOM 602 CG ARG A 38 14.552 -1.134 -2.740 1.00 0.00 C ATOM 603 CD ARG A 38 15.645 -1.069 -3.813 1.00 0.00 C ATOM 604 NE ARG A 38 16.898 -0.532 -3.210 1.00 0.00 N ATOM 605 CZ ARG A 38 17.829 -1.351 -2.799 1.00 0.00 C ATOM 606 NH1 ARG A 38 18.602 -1.948 -3.663 1.00 0.00 N ATOM 607 NH2 ARG A 38 17.988 -1.570 -1.522 1.00 0.00 N ATOM 0 H ARG A 38 11.554 -1.774 -2.110 1.00 0.00 H new ATOM 0 HA ARG A 38 13.211 0.497 -1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 38 12.719 -0.858 -3.857 1.00 0.00 H new ATOM 0 HB3 ARG A 38 13.683 0.597 -3.705 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.941 -0.769 -1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 38 14.246 -2.168 -2.583 1.00 0.00 H new ATOM 0 HD2 ARG A 38 15.824 -2.061 -4.227 1.00 0.00 H new ATOM 0 HD3 ARG A 38 15.323 -0.433 -4.638 1.00 0.00 H new ATOM 0 HE ARG A 38 17.029 0.475 -3.118 1.00 0.00 H new ATOM 0 HH11 ARG A 38 18.480 -1.776 -4.661 1.00 0.00 H new ATOM 0 HH12 ARG A 38 19.329 -2.587 -3.341 1.00 0.00 H new ATOM 0 HH21 ARG A 38 17.385 -1.102 -0.845 1.00 0.00 H new ATOM 0 HH22 ARG A 38 18.715 -2.209 -1.201 1.00 0.00 H new ATOM 621 N PHE A 39 10.365 0.834 -2.725 1.00 0.00 N ATOM 622 CA PHE A 39 9.334 1.844 -3.121 1.00 0.00 C ATOM 623 C PHE A 39 9.061 2.805 -1.948 1.00 0.00 C ATOM 624 O PHE A 39 9.283 3.996 -2.045 1.00 0.00 O ATOM 625 CB PHE A 39 8.043 1.091 -3.522 1.00 0.00 C ATOM 626 CG PHE A 39 6.850 2.028 -3.585 1.00 0.00 C ATOM 627 CD1 PHE A 39 6.556 2.719 -4.766 1.00 0.00 C ATOM 628 CD2 PHE A 39 6.041 2.197 -2.455 1.00 0.00 C ATOM 629 CE1 PHE A 39 5.454 3.582 -4.815 1.00 0.00 C ATOM 630 CE2 PHE A 39 4.941 3.059 -2.503 1.00 0.00 C ATOM 631 CZ PHE A 39 4.646 3.752 -3.684 1.00 0.00 C ATOM 0 H PHE A 39 10.065 -0.138 -2.805 1.00 0.00 H new ATOM 0 HA PHE A 39 9.689 2.436 -3.965 1.00 0.00 H new ATOM 0 HB2 PHE A 39 8.185 0.615 -4.492 1.00 0.00 H new ATOM 0 HB3 PHE A 39 7.845 0.296 -2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 39 7.178 2.587 -5.639 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.267 1.661 -1.545 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.227 4.117 -5.726 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.319 3.190 -1.630 1.00 0.00 H new ATOM 0 HZ PHE A 39 3.796 4.417 -3.722 1.00 0.00 H new ATOM 641 N VAL A 40 8.550 2.292 -0.861 1.00 0.00 N ATOM 642 CA VAL A 40 8.210 3.156 0.317 1.00 0.00 C ATOM 643 C VAL A 40 9.368 4.095 0.696 1.00 0.00 C ATOM 644 O VAL A 40 9.140 5.192 1.169 1.00 0.00 O ATOM 645 CB VAL A 40 7.878 2.257 1.515 1.00 0.00 C ATOM 646 CG1 VAL A 40 7.383 3.111 2.689 1.00 0.00 C ATOM 647 CG2 VAL A 40 6.787 1.260 1.114 1.00 0.00 C ATOM 0 H VAL A 40 8.350 1.300 -0.734 1.00 0.00 H new ATOM 0 HA VAL A 40 7.354 3.774 0.046 1.00 0.00 H new ATOM 0 HB VAL A 40 8.775 1.718 1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.149 2.465 3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.160 3.819 2.977 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.487 3.656 2.390 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.549 0.620 1.963 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.893 1.803 0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.141 0.647 0.286 1.00 0.00 H new ATOM 657 N GLN A 41 10.593 3.671 0.525 1.00 0.00 N ATOM 658 CA GLN A 41 11.750 4.536 0.917 1.00 0.00 C ATOM 659 C GLN A 41 11.951 5.698 -0.065 1.00 0.00 C ATOM 660 O GLN A 41 11.908 6.852 0.320 1.00 0.00 O ATOM 661 CB GLN A 41 13.023 3.689 0.957 1.00 0.00 C ATOM 662 CG GLN A 41 13.977 4.259 2.010 1.00 0.00 C ATOM 663 CD GLN A 41 14.735 5.453 1.424 1.00 0.00 C ATOM 664 OE1 GLN A 41 14.261 6.570 1.473 1.00 0.00 O ATOM 665 NE2 GLN A 41 15.900 5.261 0.868 1.00 0.00 N ATOM 0 H GLN A 41 10.844 2.764 0.131 1.00 0.00 H new ATOM 0 HA GLN A 41 11.536 4.956 1.900 1.00 0.00 H new ATOM 0 HB2 GLN A 41 12.778 2.654 1.194 1.00 0.00 H new ATOM 0 HB3 GLN A 41 13.503 3.686 -0.022 1.00 0.00 H new ATOM 0 HG2 GLN A 41 13.417 4.568 2.893 1.00 0.00 H new ATOM 0 HG3 GLN A 41 14.681 3.491 2.332 1.00 0.00 H new ATOM 0 HE21 GLN A 41 16.297 4.322 0.827 1.00 0.00 H new ATOM 0 HE22 GLN A 41 16.413 6.050 0.474 1.00 0.00 H new ATOM 674 N GLU A 42 12.207 5.409 -1.316 1.00 0.00 N ATOM 675 CA GLU A 42 12.457 6.502 -2.306 1.00 0.00 C ATOM 676 C GLU A 42 11.176 6.881 -3.053 1.00 0.00 C ATOM 677 O GLU A 42 11.232 7.324 -4.186 1.00 0.00 O ATOM 678 CB GLU A 42 13.502 6.032 -3.320 1.00 0.00 C ATOM 679 CG GLU A 42 14.888 6.055 -2.674 1.00 0.00 C ATOM 680 CD GLU A 42 15.802 5.065 -3.398 1.00 0.00 C ATOM 681 OE1 GLU A 42 16.389 5.452 -4.395 1.00 0.00 O ATOM 682 OE2 GLU A 42 15.901 3.937 -2.943 1.00 0.00 O ATOM 0 H GLU A 42 12.254 4.463 -1.695 1.00 0.00 H new ATOM 0 HA GLU A 42 12.813 7.378 -1.764 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.265 5.024 -3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 42 13.488 6.678 -4.198 1.00 0.00 H new ATOM 0 HG2 GLU A 42 15.308 7.059 -2.725 1.00 0.00 H new ATOM 0 HG3 GLU A 42 14.814 5.794 -1.618 1.00 0.00 H new ATOM 689 N VAL A 43 10.027 6.723 -2.443 1.00 0.00 N ATOM 690 CA VAL A 43 8.759 7.096 -3.153 1.00 0.00 C ATOM 691 C VAL A 43 7.683 7.563 -2.163 1.00 0.00 C ATOM 692 O VAL A 43 6.904 8.446 -2.475 1.00 0.00 O ATOM 693 CB VAL A 43 8.229 5.900 -3.955 1.00 0.00 C ATOM 694 CG1 VAL A 43 7.102 6.369 -4.876 1.00 0.00 C ATOM 695 CG2 VAL A 43 9.353 5.302 -4.809 1.00 0.00 C ATOM 0 H VAL A 43 9.910 6.358 -1.498 1.00 0.00 H new ATOM 0 HA VAL A 43 8.988 7.919 -3.830 1.00 0.00 H new ATOM 0 HB VAL A 43 7.858 5.144 -3.263 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.723 5.522 -5.448 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.296 6.793 -4.278 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.483 7.127 -5.560 1.00 0.00 H new ATOM 0 HG21 VAL A 43 8.968 4.454 -5.375 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.728 6.058 -5.499 1.00 0.00 H new ATOM 0 HG23 VAL A 43 10.164 4.968 -4.161 1.00 0.00 H new ATOM 705 N LEU A 44 7.607 6.981 -0.985 1.00 0.00 N ATOM 706 CA LEU A 44 6.551 7.407 -0.015 1.00 0.00 C ATOM 707 C LEU A 44 6.813 8.833 0.497 1.00 0.00 C ATOM 708 O LEU A 44 5.897 9.627 0.550 1.00 0.00 O ATOM 709 CB LEU A 44 6.491 6.438 1.168 1.00 0.00 C ATOM 710 CG LEU A 44 5.154 6.616 1.894 1.00 0.00 C ATOM 711 CD1 LEU A 44 4.007 6.174 0.982 1.00 0.00 C ATOM 712 CD2 LEU A 44 5.147 5.768 3.168 1.00 0.00 C ATOM 0 H LEU A 44 8.225 6.238 -0.659 1.00 0.00 H new ATOM 0 HA LEU A 44 5.595 7.396 -0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 44 6.595 5.411 0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.318 6.628 1.852 1.00 0.00 H new ATOM 0 HG LEU A 44 5.024 7.666 2.154 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.058 6.302 1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.009 6.780 0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.136 5.125 0.717 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.195 5.895 3.684 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.281 4.718 2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.960 6.086 3.821 1.00 0.00 H new ATOM 724 N PRO A 45 8.046 9.117 0.868 1.00 0.00 N ATOM 725 CA PRO A 45 8.321 10.488 1.374 1.00 0.00 C ATOM 726 C PRO A 45 8.499 11.476 0.216 1.00 0.00 C ATOM 727 O PRO A 45 8.370 12.674 0.389 1.00 0.00 O ATOM 728 CB PRO A 45 9.622 10.361 2.163 1.00 0.00 C ATOM 729 CG PRO A 45 10.335 9.113 1.618 1.00 0.00 C ATOM 730 CD PRO A 45 9.262 8.263 0.918 1.00 0.00 C ATOM 0 HA PRO A 45 7.499 10.866 1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 45 10.241 11.249 2.037 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.422 10.260 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.124 9.392 0.920 1.00 0.00 H new ATOM 0 HG3 PRO A 45 10.807 8.553 2.425 1.00 0.00 H new ATOM 0 HD2 PRO A 45 9.581 7.976 -0.084 1.00 0.00 H new ATOM 0 HD3 PRO A 45 9.072 7.341 1.468 1.00 0.00 H new ATOM 738 N LYS A 46 8.806 10.987 -0.962 1.00 0.00 N ATOM 739 CA LYS A 46 9.009 11.895 -2.129 1.00 0.00 C ATOM 740 C LYS A 46 7.745 12.730 -2.380 1.00 0.00 C ATOM 741 O LYS A 46 7.826 13.901 -2.705 1.00 0.00 O ATOM 742 CB LYS A 46 9.332 11.054 -3.372 1.00 0.00 C ATOM 743 CG LYS A 46 10.830 11.147 -3.685 1.00 0.00 C ATOM 744 CD LYS A 46 11.190 12.587 -4.065 1.00 0.00 C ATOM 745 CE LYS A 46 12.559 12.609 -4.752 1.00 0.00 C ATOM 746 NZ LYS A 46 13.615 12.228 -3.772 1.00 0.00 N ATOM 0 H LYS A 46 8.924 9.994 -1.163 1.00 0.00 H new ATOM 0 HA LYS A 46 9.837 12.572 -1.918 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.050 10.015 -3.203 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.750 11.408 -4.223 1.00 0.00 H new ATOM 0 HG2 LYS A 46 11.412 10.833 -2.819 1.00 0.00 H new ATOM 0 HG3 LYS A 46 11.083 10.471 -4.502 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.431 12.999 -4.730 1.00 0.00 H new ATOM 0 HD3 LYS A 46 11.208 13.215 -3.174 1.00 0.00 H new ATOM 0 HE2 LYS A 46 12.565 11.919 -5.596 1.00 0.00 H new ATOM 0 HE3 LYS A 46 12.761 13.603 -5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 14.553 12.389 -4.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 13.516 12.806 -2.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 13.514 11.222 -3.526 1.00 0.00 H new ATOM 760 N TYR A 47 6.586 12.139 -2.236 1.00 0.00 N ATOM 761 CA TYR A 47 5.322 12.899 -2.471 1.00 0.00 C ATOM 762 C TYR A 47 4.693 13.288 -1.130 1.00 0.00 C ATOM 763 O TYR A 47 4.107 14.346 -0.997 1.00 0.00 O ATOM 764 CB TYR A 47 4.349 12.028 -3.267 1.00 0.00 C ATOM 765 CG TYR A 47 4.951 11.711 -4.615 1.00 0.00 C ATOM 766 CD1 TYR A 47 6.025 10.817 -4.709 1.00 0.00 C ATOM 767 CD2 TYR A 47 4.438 12.313 -5.771 1.00 0.00 C ATOM 768 CE1 TYR A 47 6.585 10.525 -5.959 1.00 0.00 C ATOM 769 CE2 TYR A 47 4.998 12.019 -7.021 1.00 0.00 C ATOM 770 CZ TYR A 47 6.071 11.125 -7.115 1.00 0.00 C ATOM 771 OH TYR A 47 6.625 10.837 -8.347 1.00 0.00 O ATOM 0 H TYR A 47 6.461 11.163 -1.966 1.00 0.00 H new ATOM 0 HA TYR A 47 5.543 13.806 -3.035 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.140 11.107 -2.724 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.399 12.546 -3.393 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.421 10.353 -3.818 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.611 13.004 -5.699 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.414 9.837 -6.031 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.602 12.482 -7.912 1.00 0.00 H new ATOM 0 HH TYR A 47 7.372 10.213 -8.232 1.00 0.00 H new ATOM 781 N PHE A 48 4.811 12.443 -0.139 1.00 0.00 N ATOM 782 CA PHE A 48 4.224 12.761 1.198 1.00 0.00 C ATOM 783 C PHE A 48 5.306 13.360 2.099 1.00 0.00 C ATOM 784 O PHE A 48 6.429 13.567 1.677 1.00 0.00 O ATOM 785 CB PHE A 48 3.676 11.484 1.836 1.00 0.00 C ATOM 786 CG PHE A 48 2.487 10.998 1.041 1.00 0.00 C ATOM 787 CD1 PHE A 48 1.222 11.556 1.262 1.00 0.00 C ATOM 788 CD2 PHE A 48 2.650 9.989 0.085 1.00 0.00 C ATOM 789 CE1 PHE A 48 0.120 11.108 0.524 1.00 0.00 C ATOM 790 CE2 PHE A 48 1.547 9.540 -0.653 1.00 0.00 C ATOM 791 CZ PHE A 48 0.282 10.099 -0.432 1.00 0.00 C ATOM 0 H PHE A 48 5.290 11.544 -0.198 1.00 0.00 H new ATOM 0 HA PHE A 48 3.413 13.479 1.076 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.449 10.716 1.862 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.384 11.676 2.868 1.00 0.00 H new ATOM 0 HD1 PHE A 48 1.096 12.332 2.002 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.625 9.557 -0.084 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -0.855 11.541 0.692 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.672 8.763 -1.392 1.00 0.00 H new ATOM 0 HZ PHE A 48 -0.569 9.751 -0.999 1.00 0.00 H new ATOM 801 N LYS A 49 4.975 13.643 3.333 1.00 0.00 N ATOM 802 CA LYS A 49 5.980 14.235 4.265 1.00 0.00 C ATOM 803 C LYS A 49 6.137 13.337 5.494 1.00 0.00 C ATOM 804 O LYS A 49 7.240 13.057 5.928 1.00 0.00 O ATOM 805 CB LYS A 49 5.507 15.622 4.703 1.00 0.00 C ATOM 806 CG LYS A 49 5.655 16.603 3.538 1.00 0.00 C ATOM 807 CD LYS A 49 7.123 17.021 3.400 1.00 0.00 C ATOM 808 CE LYS A 49 7.510 17.072 1.919 1.00 0.00 C ATOM 809 NZ LYS A 49 8.775 17.846 1.762 1.00 0.00 N ATOM 0 H LYS A 49 4.050 13.489 3.735 1.00 0.00 H new ATOM 0 HA LYS A 49 6.941 14.319 3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.467 15.578 5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 49 6.091 15.964 5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.310 16.140 2.614 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.031 17.481 3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.278 17.997 3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.763 16.315 3.929 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.639 16.062 1.531 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.712 17.537 1.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 9.038 17.881 0.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.636 18.814 2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 9.534 17.384 2.303 1.00 0.00 H new ATOM 823 N HIS A 50 5.044 12.889 6.060 1.00 0.00 N ATOM 824 CA HIS A 50 5.124 12.013 7.264 1.00 0.00 C ATOM 825 C HIS A 50 4.090 10.885 7.148 1.00 0.00 C ATOM 826 O HIS A 50 3.145 10.812 7.914 1.00 0.00 O ATOM 827 CB HIS A 50 4.843 12.848 8.519 1.00 0.00 C ATOM 828 CG HIS A 50 6.061 13.657 8.874 1.00 0.00 C ATOM 829 ND1 HIS A 50 7.091 13.145 9.649 1.00 0.00 N ATOM 830 CD2 HIS A 50 6.426 14.946 8.573 1.00 0.00 C ATOM 831 CE1 HIS A 50 8.017 14.113 9.786 1.00 0.00 C ATOM 832 NE2 HIS A 50 7.660 15.232 9.149 1.00 0.00 N ATOM 0 H HIS A 50 4.098 13.094 5.737 1.00 0.00 H new ATOM 0 HA HIS A 50 6.121 11.578 7.335 1.00 0.00 H new ATOM 0 HB2 HIS A 50 3.994 13.509 8.345 1.00 0.00 H new ATOM 0 HB3 HIS A 50 4.574 12.195 9.349 1.00 0.00 H new ATOM 0 HD2 HIS A 50 5.843 15.634 7.979 1.00 0.00 H new ATOM 0 HE1 HIS A 50 8.936 13.999 10.342 1.00 0.00 H new ATOM 0 HE2 HIS A 50 8.180 16.108 9.096 1.00 0.00 H new ATOM 840 N SER A 51 4.266 10.003 6.197 1.00 0.00 N ATOM 841 CA SER A 51 3.302 8.874 6.025 1.00 0.00 C ATOM 842 C SER A 51 4.067 7.550 6.008 1.00 0.00 C ATOM 843 O SER A 51 5.230 7.499 5.650 1.00 0.00 O ATOM 844 CB SER A 51 2.544 9.041 4.708 1.00 0.00 C ATOM 845 OG SER A 51 1.783 7.867 4.453 1.00 0.00 O ATOM 0 H SER A 51 5.038 10.016 5.530 1.00 0.00 H new ATOM 0 HA SER A 51 2.593 8.875 6.853 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.888 9.910 4.760 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.244 9.219 3.892 1.00 0.00 H new ATOM 0 HG SER A 51 1.294 7.971 3.610 1.00 0.00 H new ATOM 851 N ASN A 52 3.422 6.479 6.396 1.00 0.00 N ATOM 852 CA ASN A 52 4.102 5.150 6.409 1.00 0.00 C ATOM 853 C ASN A 52 3.302 4.158 5.562 1.00 0.00 C ATOM 854 O ASN A 52 2.145 4.377 5.260 1.00 0.00 O ATOM 855 CB ASN A 52 4.189 4.638 7.848 1.00 0.00 C ATOM 856 CG ASN A 52 5.444 5.208 8.513 1.00 0.00 C ATOM 857 OD1 ASN A 52 6.528 5.110 7.972 1.00 0.00 O ATOM 858 ND2 ASN A 52 5.344 5.808 9.668 1.00 0.00 N ATOM 0 H ASN A 52 2.450 6.469 6.705 1.00 0.00 H new ATOM 0 HA ASN A 52 5.106 5.251 5.997 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.301 4.935 8.406 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.222 3.549 7.857 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.175 6.194 10.116 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.435 5.891 10.123 1.00 0.00 H new ATOM 865 N PHE A 53 3.915 3.064 5.179 1.00 0.00 N ATOM 866 CA PHE A 53 3.208 2.037 4.343 1.00 0.00 C ATOM 867 C PHE A 53 1.893 1.616 5.012 1.00 0.00 C ATOM 868 O PHE A 53 0.933 1.278 4.344 1.00 0.00 O ATOM 869 CB PHE A 53 4.106 0.801 4.162 1.00 0.00 C ATOM 870 CG PHE A 53 4.749 0.424 5.480 1.00 0.00 C ATOM 871 CD1 PHE A 53 3.995 -0.215 6.472 1.00 0.00 C ATOM 872 CD2 PHE A 53 6.099 0.717 5.710 1.00 0.00 C ATOM 873 CE1 PHE A 53 4.590 -0.560 7.692 1.00 0.00 C ATOM 874 CE2 PHE A 53 6.695 0.374 6.929 1.00 0.00 C ATOM 875 CZ PHE A 53 5.940 -0.266 7.920 1.00 0.00 C ATOM 0 H PHE A 53 4.882 2.835 5.410 1.00 0.00 H new ATOM 0 HA PHE A 53 2.988 2.475 3.369 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.516 -0.034 3.785 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.876 1.008 3.419 1.00 0.00 H new ATOM 0 HD1 PHE A 53 2.954 -0.442 6.296 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.682 1.209 4.945 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.008 -1.053 8.457 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.736 0.603 7.105 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.399 -0.533 8.860 1.00 0.00 H new ATOM 885 N ALA A 54 1.842 1.640 6.319 1.00 0.00 N ATOM 886 CA ALA A 54 0.589 1.247 7.029 1.00 0.00 C ATOM 887 C ALA A 54 -0.512 2.259 6.704 1.00 0.00 C ATOM 888 O ALA A 54 -1.633 1.894 6.391 1.00 0.00 O ATOM 889 CB ALA A 54 0.842 1.230 8.538 1.00 0.00 C ATOM 0 H ALA A 54 2.615 1.915 6.925 1.00 0.00 H new ATOM 0 HA ALA A 54 0.279 0.254 6.705 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -0.073 0.943 9.057 1.00 0.00 H new ATOM 0 HB2 ALA A 54 1.630 0.512 8.767 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.149 2.223 8.867 1.00 0.00 H new ATOM 895 N SER A 55 -0.197 3.530 6.765 1.00 0.00 N ATOM 896 CA SER A 55 -1.217 4.573 6.452 1.00 0.00 C ATOM 897 C SER A 55 -1.637 4.438 4.988 1.00 0.00 C ATOM 898 O SER A 55 -2.762 4.726 4.628 1.00 0.00 O ATOM 899 CB SER A 55 -0.624 5.962 6.690 1.00 0.00 C ATOM 900 OG SER A 55 -1.678 6.909 6.797 1.00 0.00 O ATOM 0 H SER A 55 0.724 3.888 7.018 1.00 0.00 H new ATOM 0 HA SER A 55 -2.085 4.441 7.097 1.00 0.00 H new ATOM 0 HB2 SER A 55 -0.024 5.963 7.600 1.00 0.00 H new ATOM 0 HB3 SER A 55 0.041 6.232 5.870 1.00 0.00 H new ATOM 0 HG SER A 55 -1.302 7.801 6.951 1.00 0.00 H new ATOM 906 N PHE A 56 -0.739 3.994 4.144 1.00 0.00 N ATOM 907 CA PHE A 56 -1.072 3.825 2.699 1.00 0.00 C ATOM 908 C PHE A 56 -2.183 2.776 2.558 1.00 0.00 C ATOM 909 O PHE A 56 -3.184 3.003 1.904 1.00 0.00 O ATOM 910 CB PHE A 56 0.189 3.361 1.949 1.00 0.00 C ATOM 911 CG PHE A 56 -0.131 3.095 0.492 1.00 0.00 C ATOM 912 CD1 PHE A 56 -0.767 4.076 -0.278 1.00 0.00 C ATOM 913 CD2 PHE A 56 0.204 1.862 -0.081 1.00 0.00 C ATOM 914 CE1 PHE A 56 -1.068 3.824 -1.623 1.00 0.00 C ATOM 915 CE2 PHE A 56 -0.097 1.610 -1.425 1.00 0.00 C ATOM 916 CZ PHE A 56 -0.732 2.590 -2.196 1.00 0.00 C ATOM 0 H PHE A 56 0.216 3.740 4.397 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.417 4.769 2.278 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.965 4.122 2.024 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.583 2.457 2.412 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.026 5.027 0.165 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.694 1.106 0.514 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -1.559 4.580 -2.218 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.161 0.659 -1.867 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.963 2.395 -3.233 1.00 0.00 H new ATOM 926 N VAL A 57 -2.005 1.630 3.163 1.00 0.00 N ATOM 927 CA VAL A 57 -3.036 0.551 3.067 1.00 0.00 C ATOM 928 C VAL A 57 -4.371 1.059 3.621 1.00 0.00 C ATOM 929 O VAL A 57 -5.429 0.656 3.174 1.00 0.00 O ATOM 930 CB VAL A 57 -2.587 -0.675 3.874 1.00 0.00 C ATOM 931 CG1 VAL A 57 -3.473 -1.869 3.514 1.00 0.00 C ATOM 932 CG2 VAL A 57 -1.128 -1.015 3.542 1.00 0.00 C ATOM 0 H VAL A 57 -1.186 1.393 3.723 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.158 0.271 2.021 1.00 0.00 H new ATOM 0 HB VAL A 57 -2.673 -0.454 4.938 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.157 -2.742 4.085 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.511 -1.636 3.751 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.383 -2.081 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.817 -1.886 4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.038 -1.234 2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.491 -0.167 3.793 1.00 0.00 H new ATOM 942 N ARG A 58 -4.328 1.935 4.593 1.00 0.00 N ATOM 943 CA ARG A 58 -5.593 2.464 5.186 1.00 0.00 C ATOM 944 C ARG A 58 -6.351 3.315 4.160 1.00 0.00 C ATOM 945 O ARG A 58 -7.554 3.190 4.010 1.00 0.00 O ATOM 946 CB ARG A 58 -5.264 3.319 6.414 1.00 0.00 C ATOM 947 CG ARG A 58 -5.315 2.444 7.669 1.00 0.00 C ATOM 948 CD ARG A 58 -5.729 3.290 8.874 1.00 0.00 C ATOM 949 NE ARG A 58 -6.272 2.399 9.939 1.00 0.00 N ATOM 950 CZ ARG A 58 -5.871 2.533 11.173 1.00 0.00 C ATOM 951 NH1 ARG A 58 -4.768 1.958 11.568 1.00 0.00 N ATOM 952 NH2 ARG A 58 -6.575 3.236 12.016 1.00 0.00 N ATOM 0 H ARG A 58 -3.471 2.307 5.002 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.222 1.623 5.479 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.275 3.764 6.307 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.975 4.140 6.500 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.023 1.628 7.526 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.339 1.992 7.848 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.873 3.848 9.252 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.481 4.022 8.578 1.00 0.00 H new ATOM 0 HE ARG A 58 -6.959 1.683 9.702 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.219 1.403 10.912 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.455 2.063 12.533 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.440 3.682 11.711 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.261 3.340 12.981 1.00 0.00 H new ATOM 966 N GLN A 59 -5.663 4.182 3.459 1.00 0.00 N ATOM 967 CA GLN A 59 -6.349 5.049 2.450 1.00 0.00 C ATOM 968 C GLN A 59 -7.000 4.181 1.371 1.00 0.00 C ATOM 969 O GLN A 59 -8.119 4.424 0.962 1.00 0.00 O ATOM 970 CB GLN A 59 -5.332 5.990 1.787 1.00 0.00 C ATOM 971 CG GLN A 59 -4.599 6.817 2.851 1.00 0.00 C ATOM 972 CD GLN A 59 -5.605 7.660 3.642 1.00 0.00 C ATOM 973 OE1 GLN A 59 -6.358 8.423 3.070 1.00 0.00 O ATOM 974 NE2 GLN A 59 -5.651 7.550 4.942 1.00 0.00 N ATOM 0 H GLN A 59 -4.657 4.327 3.541 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.113 5.636 2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -4.613 5.410 1.209 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.842 6.654 1.089 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.055 6.157 3.526 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.862 7.465 2.376 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.019 6.910 5.422 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.319 8.105 5.477 1.00 0.00 H new ATOM 983 N LEU A 60 -6.302 3.179 0.903 1.00 0.00 N ATOM 984 CA LEU A 60 -6.866 2.296 -0.161 1.00 0.00 C ATOM 985 C LEU A 60 -8.146 1.611 0.338 1.00 0.00 C ATOM 986 O LEU A 60 -9.108 1.480 -0.392 1.00 0.00 O ATOM 987 CB LEU A 60 -5.830 1.231 -0.538 1.00 0.00 C ATOM 988 CG LEU A 60 -4.595 1.910 -1.132 1.00 0.00 C ATOM 989 CD1 LEU A 60 -3.422 0.927 -1.132 1.00 0.00 C ATOM 990 CD2 LEU A 60 -4.893 2.345 -2.569 1.00 0.00 C ATOM 0 H LEU A 60 -5.362 2.933 1.213 1.00 0.00 H new ATOM 0 HA LEU A 60 -7.108 2.902 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.552 0.651 0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.256 0.532 -1.258 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.338 2.783 -0.533 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.542 1.411 -1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.208 0.615 -0.110 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.679 0.054 -1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.013 2.829 -2.993 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.150 1.471 -3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.728 3.045 -2.571 1.00 0.00 H new ATOM 1002 N ASN A 61 -8.159 1.171 1.570 1.00 0.00 N ATOM 1003 CA ASN A 61 -9.371 0.484 2.113 1.00 0.00 C ATOM 1004 C ASN A 61 -10.485 1.499 2.410 1.00 0.00 C ATOM 1005 O ASN A 61 -11.635 1.129 2.565 1.00 0.00 O ATOM 1006 CB ASN A 61 -9.001 -0.253 3.403 1.00 0.00 C ATOM 1007 CG ASN A 61 -8.664 -1.711 3.084 1.00 0.00 C ATOM 1008 OD1 ASN A 61 -9.135 -2.613 3.745 1.00 0.00 O ATOM 1009 ND2 ASN A 61 -7.864 -1.980 2.088 1.00 0.00 N ATOM 0 H ASN A 61 -7.382 1.258 2.225 1.00 0.00 H new ATOM 0 HA ASN A 61 -9.733 -0.224 1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.149 0.232 3.879 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.829 -0.207 4.110 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -7.635 -2.949 1.865 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -7.468 -1.222 1.533 1.00 0.00 H new ATOM 1016 N MET A 62 -10.160 2.766 2.511 1.00 0.00 N ATOM 1017 CA MET A 62 -11.210 3.786 2.818 1.00 0.00 C ATOM 1018 C MET A 62 -11.842 4.316 1.523 1.00 0.00 C ATOM 1019 O MET A 62 -12.967 4.781 1.528 1.00 0.00 O ATOM 1020 CB MET A 62 -10.571 4.947 3.599 1.00 0.00 C ATOM 1021 CG MET A 62 -11.386 5.241 4.872 1.00 0.00 C ATOM 1022 SD MET A 62 -10.292 5.276 6.319 1.00 0.00 S ATOM 1023 CE MET A 62 -10.265 3.491 6.618 1.00 0.00 C ATOM 0 H MET A 62 -9.217 3.136 2.394 1.00 0.00 H new ATOM 0 HA MET A 62 -11.993 3.322 3.418 1.00 0.00 H new ATOM 0 HB2 MET A 62 -9.545 4.695 3.865 1.00 0.00 H new ATOM 0 HB3 MET A 62 -10.528 5.837 2.972 1.00 0.00 H new ATOM 0 HG2 MET A 62 -11.900 6.197 4.772 1.00 0.00 H new ATOM 0 HG3 MET A 62 -12.154 4.479 5.005 1.00 0.00 H new ATOM 0 HE1 MET A 62 -9.637 3.276 7.483 1.00 0.00 H new ATOM 0 HE2 MET A 62 -11.279 3.139 6.809 1.00 0.00 H new ATOM 0 HE3 MET A 62 -9.863 2.981 5.742 1.00 0.00 H new ATOM 1033 N TYR A 63 -11.133 4.261 0.422 1.00 0.00 N ATOM 1034 CA TYR A 63 -11.702 4.775 -0.863 1.00 0.00 C ATOM 1035 C TYR A 63 -12.464 3.664 -1.589 1.00 0.00 C ATOM 1036 O TYR A 63 -13.592 3.850 -2.005 1.00 0.00 O ATOM 1037 CB TYR A 63 -10.574 5.293 -1.757 1.00 0.00 C ATOM 1038 CG TYR A 63 -10.191 6.687 -1.319 1.00 0.00 C ATOM 1039 CD1 TYR A 63 -11.076 7.753 -1.524 1.00 0.00 C ATOM 1040 CD2 TYR A 63 -8.954 6.912 -0.703 1.00 0.00 C ATOM 1041 CE1 TYR A 63 -10.722 9.044 -1.114 1.00 0.00 C ATOM 1042 CE2 TYR A 63 -8.601 8.203 -0.292 1.00 0.00 C ATOM 1043 CZ TYR A 63 -9.486 9.269 -0.498 1.00 0.00 C ATOM 1044 OH TYR A 63 -9.138 10.541 -0.093 1.00 0.00 O ATOM 0 H TYR A 63 -10.188 3.884 0.357 1.00 0.00 H new ATOM 0 HA TYR A 63 -12.392 5.589 -0.640 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -9.711 4.630 -1.695 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -10.895 5.302 -2.799 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -12.031 7.579 -1.998 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -8.272 6.090 -0.545 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.403 9.867 -1.273 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -7.647 8.377 0.184 1.00 0.00 H new ATOM 0 HH TYR A 63 -8.375 10.492 0.520 1.00 0.00 H new ATOM 1054 N GLY A 64 -11.858 2.514 -1.747 1.00 0.00 N ATOM 1055 CA GLY A 64 -12.552 1.394 -2.452 1.00 0.00 C ATOM 1056 C GLY A 64 -11.525 0.511 -3.163 1.00 0.00 C ATOM 1057 O GLY A 64 -11.592 0.308 -4.361 1.00 0.00 O ATOM 0 H GLY A 64 -10.915 2.303 -1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -13.122 0.801 -1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -13.264 1.793 -3.175 1.00 0.00 H new ATOM 1061 N TRP A 65 -10.581 -0.021 -2.430 1.00 0.00 N ATOM 1062 CA TRP A 65 -9.547 -0.902 -3.051 1.00 0.00 C ATOM 1063 C TRP A 65 -9.587 -2.279 -2.389 1.00 0.00 C ATOM 1064 O TRP A 65 -9.411 -2.405 -1.191 1.00 0.00 O ATOM 1065 CB TRP A 65 -8.159 -0.287 -2.860 1.00 0.00 C ATOM 1066 CG TRP A 65 -7.928 0.766 -3.896 1.00 0.00 C ATOM 1067 CD1 TRP A 65 -8.218 2.080 -3.751 1.00 0.00 C ATOM 1068 CD2 TRP A 65 -7.361 0.616 -5.230 1.00 0.00 C ATOM 1069 NE1 TRP A 65 -7.867 2.745 -4.912 1.00 0.00 N ATOM 1070 CE2 TRP A 65 -7.333 1.886 -5.853 1.00 0.00 C ATOM 1071 CE3 TRP A 65 -6.872 -0.488 -5.952 1.00 0.00 C ATOM 1072 CZ2 TRP A 65 -6.839 2.056 -7.147 1.00 0.00 C ATOM 1073 CZ3 TRP A 65 -6.374 -0.320 -7.256 1.00 0.00 C ATOM 1074 CH2 TRP A 65 -6.358 0.949 -7.851 1.00 0.00 C ATOM 0 H TRP A 65 -10.482 0.117 -1.424 1.00 0.00 H new ATOM 0 HA TRP A 65 -9.753 -1.001 -4.117 1.00 0.00 H new ATOM 0 HB2 TRP A 65 -8.076 0.146 -1.863 1.00 0.00 H new ATOM 0 HB3 TRP A 65 -7.394 -1.060 -2.936 1.00 0.00 H new ATOM 0 HD1 TRP A 65 -8.652 2.535 -2.873 1.00 0.00 H new ATOM 0 HE1 TRP A 65 -7.988 3.748 -5.056 1.00 0.00 H new ATOM 0 HE3 TRP A 65 -6.879 -1.470 -5.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 -6.829 3.036 -7.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 -6.002 -1.174 -7.803 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -5.974 1.071 -8.853 1.00 0.00 H new ATOM 1085 N HIS A 66 -9.816 -3.311 -3.160 1.00 0.00 N ATOM 1086 CA HIS A 66 -9.871 -4.686 -2.582 1.00 0.00 C ATOM 1087 C HIS A 66 -8.566 -5.419 -2.889 1.00 0.00 C ATOM 1088 O HIS A 66 -8.349 -5.890 -3.989 1.00 0.00 O ATOM 1089 CB HIS A 66 -11.045 -5.448 -3.195 1.00 0.00 C ATOM 1090 CG HIS A 66 -12.330 -4.915 -2.624 1.00 0.00 C ATOM 1091 ND1 HIS A 66 -13.149 -5.679 -1.808 1.00 0.00 N ATOM 1092 CD2 HIS A 66 -12.944 -3.692 -2.733 1.00 0.00 C ATOM 1093 CE1 HIS A 66 -14.200 -4.914 -1.459 1.00 0.00 C ATOM 1094 NE2 HIS A 66 -14.125 -3.693 -1.997 1.00 0.00 N ATOM 0 H HIS A 66 -9.968 -3.260 -4.167 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.005 -4.624 -1.502 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -11.041 -5.336 -4.279 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.953 -6.513 -2.984 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.568 -2.856 -3.303 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -15.006 -5.247 -0.822 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -14.790 -2.927 -1.891 1.00 0.00 H new ATOM 1334 N ARG A 83 5.645 -9.431 -3.210 1.00 0.00 N ATOM 1335 CA ARG A 83 4.756 -9.406 -4.409 1.00 0.00 C ATOM 1336 C ARG A 83 3.340 -9.014 -3.980 1.00 0.00 C ATOM 1337 O ARG A 83 2.546 -9.853 -3.598 1.00 0.00 O ATOM 1338 CB ARG A 83 4.730 -10.797 -5.061 1.00 0.00 C ATOM 1339 CG ARG A 83 5.524 -10.777 -6.374 1.00 0.00 C ATOM 1340 CD ARG A 83 4.756 -11.532 -7.463 1.00 0.00 C ATOM 1341 NE ARG A 83 4.861 -10.786 -8.750 1.00 0.00 N ATOM 1342 CZ ARG A 83 3.844 -10.740 -9.566 1.00 0.00 C ATOM 1343 NH1 ARG A 83 2.780 -10.052 -9.251 1.00 0.00 N ATOM 1344 NH2 ARG A 83 3.892 -11.380 -10.702 1.00 0.00 N ATOM 0 HA ARG A 83 5.134 -8.679 -5.128 1.00 0.00 H new ATOM 0 HB2 ARG A 83 5.156 -11.535 -4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 83 3.700 -11.098 -5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 83 5.698 -9.748 -6.688 1.00 0.00 H new ATOM 0 HG3 ARG A 83 6.502 -11.234 -6.224 1.00 0.00 H new ATOM 0 HD2 ARG A 83 5.161 -12.537 -7.579 1.00 0.00 H new ATOM 0 HD3 ARG A 83 3.710 -11.641 -7.177 1.00 0.00 H new ATOM 0 HE ARG A 83 5.730 -10.311 -8.993 1.00 0.00 H new ATOM 0 HH11 ARG A 83 2.742 -9.548 -8.365 1.00 0.00 H new ATOM 0 HH12 ARG A 83 1.987 -10.018 -9.891 1.00 0.00 H new ATOM 0 HH21 ARG A 83 4.724 -11.915 -10.951 1.00 0.00 H new ATOM 0 HH22 ARG A 83 3.098 -11.345 -11.341 1.00 0.00 H new ATOM 1358 N TRP A 84 3.022 -7.747 -4.046 1.00 0.00 N ATOM 1359 CA TRP A 84 1.658 -7.294 -3.647 1.00 0.00 C ATOM 1360 C TRP A 84 0.842 -6.970 -4.901 1.00 0.00 C ATOM 1361 O TRP A 84 1.385 -6.794 -5.976 1.00 0.00 O ATOM 1362 CB TRP A 84 1.765 -6.043 -2.773 1.00 0.00 C ATOM 1363 CG TRP A 84 2.485 -6.382 -1.509 1.00 0.00 C ATOM 1364 CD1 TRP A 84 3.762 -6.819 -1.442 1.00 0.00 C ATOM 1365 CD2 TRP A 84 1.998 -6.326 -0.135 1.00 0.00 C ATOM 1366 NE1 TRP A 84 4.094 -7.032 -0.117 1.00 0.00 N ATOM 1367 CE2 TRP A 84 3.039 -6.744 0.728 1.00 0.00 C ATOM 1368 CE3 TRP A 84 0.767 -5.958 0.440 1.00 0.00 C ATOM 1369 CZ2 TRP A 84 2.866 -6.795 2.111 1.00 0.00 C ATOM 1370 CZ3 TRP A 84 0.591 -6.008 1.833 1.00 0.00 C ATOM 1371 CH2 TRP A 84 1.638 -6.425 2.667 1.00 0.00 C ATOM 0 H TRP A 84 3.649 -7.006 -4.359 1.00 0.00 H new ATOM 0 HA TRP A 84 1.165 -8.087 -3.084 1.00 0.00 H new ATOM 0 HB2 TRP A 84 2.297 -5.256 -3.308 1.00 0.00 H new ATOM 0 HB3 TRP A 84 0.771 -5.658 -2.546 1.00 0.00 H new ATOM 0 HD1 TRP A 84 4.417 -6.976 -2.286 1.00 0.00 H new ATOM 0 HE1 TRP A 84 5.006 -7.362 0.198 1.00 0.00 H new ATOM 0 HE3 TRP A 84 -0.046 -5.636 -0.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 3.676 -7.118 2.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 -0.357 -5.723 2.264 1.00 0.00 H new ATOM 0 HH2 TRP A 84 1.496 -6.460 3.737 1.00 0.00 H new ATOM 1382 N GLU A 85 -0.456 -6.890 -4.767 1.00 0.00 N ATOM 1383 CA GLU A 85 -1.320 -6.576 -5.943 1.00 0.00 C ATOM 1384 C GLU A 85 -2.604 -5.896 -5.456 1.00 0.00 C ATOM 1385 O GLU A 85 -3.310 -6.421 -4.616 1.00 0.00 O ATOM 1386 CB GLU A 85 -1.671 -7.878 -6.680 1.00 0.00 C ATOM 1387 CG GLU A 85 -0.911 -7.943 -8.008 1.00 0.00 C ATOM 1388 CD GLU A 85 -0.913 -9.383 -8.529 1.00 0.00 C ATOM 1389 OE1 GLU A 85 -0.119 -10.169 -8.040 1.00 0.00 O ATOM 1390 OE2 GLU A 85 -1.709 -9.674 -9.407 1.00 0.00 O ATOM 0 H GLU A 85 -0.957 -7.029 -3.889 1.00 0.00 H new ATOM 0 HA GLU A 85 -0.790 -5.909 -6.623 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -1.414 -8.738 -6.061 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -2.745 -7.926 -6.862 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -1.376 -7.280 -8.738 1.00 0.00 H new ATOM 0 HG3 GLU A 85 0.113 -7.597 -7.870 1.00 0.00 H new ATOM 1397 N PHE A 86 -2.908 -4.734 -5.977 1.00 0.00 N ATOM 1398 CA PHE A 86 -4.147 -4.017 -5.545 1.00 0.00 C ATOM 1399 C PHE A 86 -5.120 -3.942 -6.723 1.00 0.00 C ATOM 1400 O PHE A 86 -4.783 -3.452 -7.784 1.00 0.00 O ATOM 1401 CB PHE A 86 -3.801 -2.593 -5.070 1.00 0.00 C ATOM 1402 CG PHE A 86 -2.544 -2.589 -4.211 1.00 0.00 C ATOM 1403 CD1 PHE A 86 -2.300 -3.621 -3.291 1.00 0.00 C ATOM 1404 CD2 PHE A 86 -1.624 -1.541 -4.341 1.00 0.00 C ATOM 1405 CE1 PHE A 86 -1.139 -3.601 -2.507 1.00 0.00 C ATOM 1406 CE2 PHE A 86 -0.466 -1.523 -3.555 1.00 0.00 C ATOM 1407 CZ PHE A 86 -0.223 -2.553 -2.640 1.00 0.00 C ATOM 0 H PHE A 86 -2.352 -4.251 -6.683 1.00 0.00 H new ATOM 0 HA PHE A 86 -4.606 -4.560 -4.719 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -3.656 -1.944 -5.934 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -4.635 -2.184 -4.500 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -3.007 -4.430 -3.188 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -1.808 -0.746 -5.048 1.00 0.00 H new ATOM 0 HE1 PHE A 86 -0.952 -4.395 -1.800 1.00 0.00 H new ATOM 0 HE2 PHE A 86 0.241 -0.713 -3.655 1.00 0.00 H new ATOM 0 HZ PHE A 86 0.672 -2.539 -2.036 1.00 0.00 H new ATOM 1417 N GLU A 87 -6.321 -4.432 -6.546 1.00 0.00 N ATOM 1418 CA GLU A 87 -7.317 -4.397 -7.659 1.00 0.00 C ATOM 1419 C GLU A 87 -8.457 -3.439 -7.309 1.00 0.00 C ATOM 1420 O GLU A 87 -8.951 -3.425 -6.196 1.00 0.00 O ATOM 1421 CB GLU A 87 -7.887 -5.800 -7.877 1.00 0.00 C ATOM 1422 CG GLU A 87 -8.629 -5.850 -9.215 1.00 0.00 C ATOM 1423 CD GLU A 87 -8.936 -7.305 -9.573 1.00 0.00 C ATOM 1424 OE1 GLU A 87 -8.042 -8.127 -9.450 1.00 0.00 O ATOM 1425 OE2 GLU A 87 -10.060 -7.573 -9.964 1.00 0.00 O ATOM 0 H GLU A 87 -6.654 -4.854 -5.679 1.00 0.00 H new ATOM 0 HA GLU A 87 -6.824 -4.053 -8.568 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -7.083 -6.536 -7.868 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -8.565 -6.059 -7.064 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -9.554 -5.277 -9.152 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -8.023 -5.392 -9.997 1.00 0.00 H new