USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 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 Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -6:sc= 0.911 USER MOD Single : A 9 ASN : amide:sc= -0.422 K(o=-0.42,f=-3.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.07 K(o=-1.1,f=-7.2!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -5.85! C(o=-7.3!,f=-5.8!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.223 K(o=-0.22,f=-2.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0517 X(o=-0.052,f=-0.42) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ILE A 5 5.243 0.251 -5.832 1.00 0.00 N ATOM 18 CA ILE A 5 5.706 1.529 -5.241 1.00 0.00 C ATOM 19 C ILE A 5 6.627 1.242 -4.055 1.00 0.00 C ATOM 20 O ILE A 5 6.380 0.354 -3.264 1.00 0.00 O ATOM 21 CB ILE A 5 4.507 2.345 -4.761 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.373 1.421 -4.314 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.011 3.244 -5.891 1.00 0.00 C ATOM 24 CD1 ILE A 5 2.370 2.220 -3.484 1.00 0.00 C ATOM 0 HA ILE A 5 6.248 2.094 -5.999 1.00 0.00 H new ATOM 0 HB ILE A 5 4.820 2.956 -3.914 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.879 0.986 -5.183 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.772 0.594 -3.727 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.156 3.825 -5.545 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.810 3.920 -6.195 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.713 2.630 -6.741 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.560 1.565 -3.163 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.870 2.634 -2.609 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.963 3.032 -4.087 1.00 0.00 H new ATOM 36 N SER A 6 7.684 1.992 -3.924 1.00 0.00 N ATOM 37 CA SER A 6 8.619 1.771 -2.785 1.00 0.00 C ATOM 38 C SER A 6 8.048 2.434 -1.533 1.00 0.00 C ATOM 39 O SER A 6 8.096 3.638 -1.381 1.00 0.00 O ATOM 40 CB SER A 6 9.980 2.383 -3.116 1.00 0.00 C ATOM 41 OG SER A 6 10.269 2.169 -4.491 1.00 0.00 O ATOM 0 H SER A 6 7.942 2.749 -4.557 1.00 0.00 H new ATOM 0 HA SER A 6 8.740 0.702 -2.610 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.975 3.450 -2.895 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.755 1.933 -2.495 1.00 0.00 H new ATOM 0 HG SER A 6 11.140 2.562 -4.707 1.00 0.00 H new ATOM 47 N CYS A 7 7.497 1.661 -0.637 1.00 0.00 N ATOM 48 CA CYS A 7 6.913 2.256 0.597 1.00 0.00 C ATOM 49 C CYS A 7 7.630 1.716 1.837 1.00 0.00 C ATOM 50 O CYS A 7 7.939 0.544 1.930 1.00 0.00 O ATOM 51 CB CYS A 7 5.427 1.893 0.679 1.00 0.00 C ATOM 52 SG CYS A 7 5.252 0.132 1.065 1.00 0.00 S ATOM 0 H CYS A 7 7.426 0.646 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 7 7.033 3.339 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.937 2.494 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.934 2.119 -0.267 1.00 0.00 H new ATOM 57 N THR A 8 7.871 2.560 2.801 1.00 0.00 N ATOM 58 CA THR A 8 8.541 2.101 4.050 1.00 0.00 C ATOM 59 C THR A 8 7.528 2.145 5.199 1.00 0.00 C ATOM 60 O THR A 8 7.833 1.803 6.325 1.00 0.00 O ATOM 61 CB THR A 8 9.723 3.020 4.369 1.00 0.00 C ATOM 62 OG1 THR A 8 10.178 2.762 5.690 1.00 0.00 O ATOM 63 CG2 THR A 8 9.282 4.480 4.255 1.00 0.00 C ATOM 0 H THR A 8 7.632 3.551 2.778 1.00 0.00 H new ATOM 0 HA THR A 8 8.909 1.083 3.920 1.00 0.00 H new ATOM 0 HB THR A 8 10.531 2.831 3.663 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.577 2.121 6.124 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.124 5.133 4.482 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.934 4.677 3.241 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.473 4.672 4.960 1.00 0.00 H new ATOM 71 N ASN A 9 6.321 2.564 4.917 1.00 0.00 N ATOM 72 CA ASN A 9 5.277 2.632 5.976 1.00 0.00 C ATOM 73 C ASN A 9 3.907 2.405 5.330 1.00 0.00 C ATOM 74 O ASN A 9 3.742 2.559 4.136 1.00 0.00 O ATOM 75 CB ASN A 9 5.307 4.013 6.637 1.00 0.00 C ATOM 76 CG ASN A 9 6.113 3.944 7.935 1.00 0.00 C ATOM 77 OD1 ASN A 9 6.367 2.874 8.451 1.00 0.00 O ATOM 78 ND2 ASN A 9 6.530 5.051 8.488 1.00 0.00 N ATOM 0 H ASN A 9 6.015 2.863 3.991 1.00 0.00 H new ATOM 0 HA ASN A 9 5.464 1.869 6.732 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.752 4.742 5.959 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.291 4.350 6.845 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.069 5.017 9.353 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.317 5.949 8.055 1.00 0.00 H new ATOM 85 N GLU A 10 2.923 2.034 6.104 1.00 0.00 N ATOM 86 CA GLU A 10 1.570 1.793 5.523 1.00 0.00 C ATOM 87 C GLU A 10 1.010 3.101 4.960 1.00 0.00 C ATOM 88 O GLU A 10 0.374 3.120 3.925 1.00 0.00 O ATOM 89 CB GLU A 10 0.635 1.262 6.611 1.00 0.00 C ATOM 90 CG GLU A 10 0.416 2.342 7.672 1.00 0.00 C ATOM 91 CD GLU A 10 -0.531 1.811 8.749 1.00 0.00 C ATOM 92 OE1 GLU A 10 -0.824 0.627 8.722 1.00 0.00 O ATOM 93 OE2 GLU A 10 -0.948 2.598 9.584 1.00 0.00 O ATOM 0 H GLU A 10 2.997 1.888 7.111 1.00 0.00 H new ATOM 0 HA GLU A 10 1.647 1.060 4.720 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.319 0.969 6.173 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.063 0.370 7.069 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.369 2.627 8.118 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.003 3.238 7.214 1.00 0.00 H new ATOM 100 N LYS A 11 1.237 4.194 5.633 1.00 0.00 N ATOM 101 CA LYS A 11 0.713 5.500 5.139 1.00 0.00 C ATOM 102 C LYS A 11 1.161 5.724 3.692 1.00 0.00 C ATOM 103 O LYS A 11 0.521 6.427 2.937 1.00 0.00 O ATOM 104 CB LYS A 11 1.252 6.629 6.022 1.00 0.00 C ATOM 105 CG LYS A 11 1.001 7.980 5.347 1.00 0.00 C ATOM 106 CD LYS A 11 0.506 8.988 6.386 1.00 0.00 C ATOM 107 CE LYS A 11 -0.984 8.763 6.647 1.00 0.00 C ATOM 108 NZ LYS A 11 -1.371 9.419 7.929 1.00 0.00 N ATOM 0 H LYS A 11 1.764 4.241 6.505 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.376 5.491 5.180 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.766 6.604 6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.319 6.491 6.194 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.918 8.342 4.882 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.263 7.869 4.552 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.069 8.877 7.313 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.674 10.005 6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.573 9.171 5.826 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.198 7.695 6.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.384 9.265 8.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.818 9.010 8.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.181 10.440 7.868 1.00 0.00 H new ATOM 122 N GLN A 12 2.257 5.135 3.299 1.00 0.00 N ATOM 123 CA GLN A 12 2.741 5.323 1.902 1.00 0.00 C ATOM 124 C GLN A 12 1.751 4.688 0.922 1.00 0.00 C ATOM 125 O GLN A 12 1.417 5.263 -0.095 1.00 0.00 O ATOM 126 CB GLN A 12 4.113 4.665 1.744 1.00 0.00 C ATOM 127 CG GLN A 12 5.205 5.727 1.878 1.00 0.00 C ATOM 128 CD GLN A 12 5.541 5.929 3.356 1.00 0.00 C ATOM 129 OE1 GLN A 12 6.507 5.385 3.852 1.00 0.00 O ATOM 130 NE2 GLN A 12 4.778 6.696 4.087 1.00 0.00 N ATOM 0 H GLN A 12 2.837 4.533 3.883 1.00 0.00 H new ATOM 0 HA GLN A 12 2.823 6.389 1.689 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.247 3.892 2.501 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.184 4.175 0.773 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.096 5.419 1.330 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.869 6.666 1.439 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.967 7.153 3.671 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.993 6.838 5.074 1.00 0.00 H new ATOM 139 N CYS A 13 1.279 3.506 1.215 1.00 0.00 N ATOM 140 CA CYS A 13 0.312 2.845 0.292 1.00 0.00 C ATOM 141 C CYS A 13 -1.115 3.274 0.647 1.00 0.00 C ATOM 142 O CYS A 13 -2.071 2.788 0.086 1.00 0.00 O ATOM 143 CB CYS A 13 0.421 1.320 0.423 1.00 0.00 C ATOM 144 SG CYS A 13 2.134 0.844 0.772 1.00 0.00 S ATOM 0 H CYS A 13 1.520 2.972 2.050 1.00 0.00 H new ATOM 0 HA CYS A 13 0.544 3.141 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.232 0.969 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.084 0.843 -0.497 1.00 0.00 H new ATOM 149 N TYR A 14 -1.263 4.177 1.579 1.00 0.00 N ATOM 150 CA TYR A 14 -2.630 4.628 1.973 1.00 0.00 C ATOM 151 C TYR A 14 -3.288 5.424 0.837 1.00 0.00 C ATOM 152 O TYR A 14 -4.407 5.139 0.455 1.00 0.00 O ATOM 153 CB TYR A 14 -2.534 5.513 3.218 1.00 0.00 C ATOM 154 CG TYR A 14 -2.905 4.704 4.438 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.404 3.407 4.597 1.00 0.00 C ATOM 156 CD2 TYR A 14 -3.755 5.250 5.407 1.00 0.00 C ATOM 157 CE1 TYR A 14 -2.750 2.656 5.727 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.102 4.500 6.537 1.00 0.00 C ATOM 159 CZ TYR A 14 -3.600 3.202 6.697 1.00 0.00 C ATOM 160 OH TYR A 14 -3.943 2.462 7.810 1.00 0.00 O ATOM 0 H TYR A 14 -0.497 4.622 2.085 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.239 3.749 2.184 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.522 5.905 3.322 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.200 6.371 3.120 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.750 2.985 3.848 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.143 6.250 5.283 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.361 1.656 5.851 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.757 4.922 7.285 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.538 2.989 8.383 1.00 0.00 H new ATOM 170 N PRO A 15 -2.585 6.411 0.340 1.00 0.00 N ATOM 171 CA PRO A 15 -3.094 7.277 -0.740 1.00 0.00 C ATOM 172 C PRO A 15 -3.023 6.558 -2.085 1.00 0.00 C ATOM 173 O PRO A 15 -3.922 6.643 -2.897 1.00 0.00 O ATOM 174 CB PRO A 15 -2.141 8.474 -0.718 1.00 0.00 C ATOM 175 CG PRO A 15 -0.840 7.980 -0.045 1.00 0.00 C ATOM 176 CD PRO A 15 -1.222 6.749 0.797 1.00 0.00 C ATOM 0 HA PRO A 15 -4.137 7.561 -0.602 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.944 8.833 -1.728 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.574 9.306 -0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.091 7.721 -0.793 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.408 8.760 0.582 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.530 5.923 0.633 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.203 6.974 1.863 1.00 0.00 H new ATOM 184 N HIS A 16 -1.954 5.857 -2.329 1.00 0.00 N ATOM 185 CA HIS A 16 -1.812 5.138 -3.621 1.00 0.00 C ATOM 186 C HIS A 16 -2.835 3.991 -3.684 1.00 0.00 C ATOM 187 O HIS A 16 -3.204 3.538 -4.749 1.00 0.00 O ATOM 188 CB HIS A 16 -0.365 4.623 -3.735 1.00 0.00 C ATOM 189 CG HIS A 16 -0.311 3.278 -4.407 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.598 2.020 -3.948 1.00 0.00 N flip ATOM 191 CD2 HIS A 16 0.106 3.120 -5.719 1.00 0.00 C flip ATOM 192 CE1 HIS A 16 -0.363 1.089 -4.955 1.00 0.00 C flip ATOM 193 NE2 HIS A 16 0.061 1.804 -6.000 1.00 0.00 N flip ATOM 0 H HIS A 16 -1.169 5.751 -1.686 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.011 5.802 -4.462 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.233 5.338 -4.300 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.077 4.553 -2.741 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.411 3.908 -6.392 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.495 0.018 -4.903 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.319 1.402 -6.901 1.00 0.00 H new ATOM 201 N CYS A 17 -3.308 3.526 -2.556 1.00 0.00 N ATOM 202 CA CYS A 17 -4.313 2.423 -2.577 1.00 0.00 C ATOM 203 C CYS A 17 -5.695 3.004 -2.878 1.00 0.00 C ATOM 204 O CYS A 17 -6.341 2.629 -3.834 1.00 0.00 O ATOM 205 CB CYS A 17 -4.355 1.723 -1.218 1.00 0.00 C ATOM 206 SG CYS A 17 -3.290 0.259 -1.252 1.00 0.00 S ATOM 0 H CYS A 17 -3.044 3.860 -1.629 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.032 1.703 -3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.025 2.407 -0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.378 1.435 -0.978 1.00 0.00 H new ATOM 211 N LYS A 18 -6.157 3.915 -2.064 1.00 0.00 N ATOM 212 CA LYS A 18 -7.501 4.514 -2.302 1.00 0.00 C ATOM 213 C LYS A 18 -7.587 5.027 -3.741 1.00 0.00 C ATOM 214 O LYS A 18 -8.625 4.973 -4.368 1.00 0.00 O ATOM 215 CB LYS A 18 -7.719 5.676 -1.331 1.00 0.00 C ATOM 216 CG LYS A 18 -9.107 6.278 -1.562 1.00 0.00 C ATOM 217 CD LYS A 18 -10.068 5.779 -0.482 1.00 0.00 C ATOM 218 CE LYS A 18 -10.920 6.944 0.022 1.00 0.00 C ATOM 219 NZ LYS A 18 -12.348 6.705 -0.333 1.00 0.00 N ATOM 0 H LYS A 18 -5.662 4.270 -1.246 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.269 3.757 -2.142 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.629 5.327 -0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.952 6.436 -1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.051 7.366 -1.539 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.476 5.999 -2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.708 4.994 -0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.508 5.341 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.815 7.045 1.102 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.576 7.879 -0.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.928 7.497 0.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.441 6.629 -1.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.673 5.822 0.109 1.00 0.00 H new ATOM 233 N LYS A 19 -6.505 5.524 -4.271 1.00 0.00 N ATOM 234 CA LYS A 19 -6.533 6.039 -5.669 1.00 0.00 C ATOM 235 C LYS A 19 -6.493 4.864 -6.649 1.00 0.00 C ATOM 236 O LYS A 19 -7.032 4.931 -7.735 1.00 0.00 O ATOM 237 CB LYS A 19 -5.319 6.940 -5.907 1.00 0.00 C ATOM 238 CG LYS A 19 -5.688 8.044 -6.899 1.00 0.00 C ATOM 239 CD LYS A 19 -4.418 8.752 -7.373 1.00 0.00 C ATOM 240 CE LYS A 19 -4.796 9.952 -8.242 1.00 0.00 C ATOM 241 NZ LYS A 19 -3.964 11.127 -7.855 1.00 0.00 N ATOM 0 H LYS A 19 -5.604 5.596 -3.798 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.448 6.611 -5.824 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.988 7.378 -4.965 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.487 6.352 -6.294 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.219 7.619 -7.751 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.362 8.760 -6.428 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.831 9.081 -6.516 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.794 8.061 -7.940 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.642 9.715 -9.295 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.854 10.185 -8.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.221 11.944 -8.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.132 11.357 -6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.958 10.901 -7.994 1.00 0.00 H new ATOM 255 N GLU A 20 -5.851 3.792 -6.275 1.00 0.00 N ATOM 256 CA GLU A 20 -5.768 2.615 -7.186 1.00 0.00 C ATOM 257 C GLU A 20 -7.156 1.989 -7.360 1.00 0.00 C ATOM 258 O GLU A 20 -7.530 1.582 -8.443 1.00 0.00 O ATOM 259 CB GLU A 20 -4.815 1.579 -6.589 1.00 0.00 C ATOM 260 CG GLU A 20 -4.298 0.661 -7.696 1.00 0.00 C ATOM 261 CD GLU A 20 -5.213 -0.559 -7.817 1.00 0.00 C ATOM 262 OE1 GLU A 20 -5.738 -0.984 -6.801 1.00 0.00 O ATOM 263 OE2 GLU A 20 -5.374 -1.047 -8.924 1.00 0.00 O ATOM 0 H GLU A 20 -5.380 3.680 -5.377 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.398 2.940 -8.158 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.980 2.079 -6.097 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.329 0.993 -5.827 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.265 1.199 -8.643 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.279 0.344 -7.474 1.00 0.00 H new ATOM 270 N THR A 21 -7.921 1.902 -6.306 1.00 0.00 N ATOM 271 CA THR A 21 -9.279 1.295 -6.420 1.00 0.00 C ATOM 272 C THR A 21 -10.279 2.096 -5.583 1.00 0.00 C ATOM 273 O THR A 21 -11.422 2.263 -5.959 1.00 0.00 O ATOM 274 CB THR A 21 -9.233 -0.148 -5.913 1.00 0.00 C ATOM 275 OG1 THR A 21 -10.551 -0.675 -5.868 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.619 -0.179 -4.513 1.00 0.00 C ATOM 0 H THR A 21 -7.666 2.224 -5.372 1.00 0.00 H new ATOM 0 HA THR A 21 -9.593 1.309 -7.464 1.00 0.00 H new ATOM 0 HB THR A 21 -8.624 -0.751 -6.587 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.523 -1.600 -5.545 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.587 -1.207 -4.153 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.607 0.224 -4.550 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.225 0.424 -3.836 1.00 0.00 H new ATOM 284 N GLY A 22 -9.861 2.594 -4.450 1.00 0.00 N ATOM 285 CA GLY A 22 -10.797 3.383 -3.597 1.00 0.00 C ATOM 286 C GLY A 22 -10.801 2.828 -2.169 1.00 0.00 C ATOM 287 O GLY A 22 -11.757 2.990 -1.437 1.00 0.00 O ATOM 0 H GLY A 22 -8.916 2.489 -4.079 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.497 4.431 -3.588 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.803 3.343 -4.014 1.00 0.00 H new ATOM 291 N TYR A 23 -9.743 2.178 -1.764 1.00 0.00 N ATOM 292 CA TYR A 23 -9.698 1.620 -0.382 1.00 0.00 C ATOM 293 C TYR A 23 -8.450 2.151 0.338 1.00 0.00 C ATOM 294 O TYR A 23 -7.357 2.062 -0.186 1.00 0.00 O ATOM 295 CB TYR A 23 -9.632 0.094 -0.449 1.00 0.00 C ATOM 296 CG TYR A 23 -11.008 -0.459 -0.731 1.00 0.00 C ATOM 297 CD1 TYR A 23 -12.066 -0.190 0.146 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.226 -1.242 -1.871 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.342 -0.703 -0.118 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.501 -1.756 -2.134 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.560 -1.486 -1.257 1.00 0.00 C ATOM 302 OH TYR A 23 -14.818 -1.992 -1.516 1.00 0.00 O ATOM 0 H TYR A 23 -8.910 2.010 -2.329 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.593 1.921 0.162 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.937 -0.216 -1.229 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.254 -0.306 0.492 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.898 0.413 1.026 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.410 -1.449 -2.548 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.158 -0.494 0.558 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.669 -2.361 -3.013 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.797 -2.512 -2.346 1.00 0.00 H new ATOM 312 N PRO A 24 -8.647 2.688 1.517 1.00 0.00 N ATOM 313 CA PRO A 24 -7.547 3.242 2.327 1.00 0.00 C ATOM 314 C PRO A 24 -6.775 2.116 3.021 1.00 0.00 C ATOM 315 O PRO A 24 -5.565 2.156 3.130 1.00 0.00 O ATOM 316 CB PRO A 24 -8.265 4.123 3.352 1.00 0.00 C ATOM 317 CG PRO A 24 -9.715 3.594 3.443 1.00 0.00 C ATOM 318 CD PRO A 24 -9.976 2.796 2.153 1.00 0.00 C ATOM 0 HA PRO A 24 -6.815 3.793 1.737 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.771 4.071 4.322 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.252 5.168 3.043 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.842 2.962 4.322 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.422 4.418 3.538 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.394 1.813 2.371 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.687 3.308 1.505 1.00 0.00 H new ATOM 326 N ASN A 25 -7.464 1.112 3.488 1.00 0.00 N ATOM 327 CA ASN A 25 -6.769 -0.014 4.175 1.00 0.00 C ATOM 328 C ASN A 25 -5.677 -0.570 3.259 1.00 0.00 C ATOM 329 O ASN A 25 -5.952 -1.107 2.205 1.00 0.00 O ATOM 330 CB ASN A 25 -7.778 -1.118 4.492 1.00 0.00 C ATOM 331 CG ASN A 25 -8.488 -0.799 5.810 1.00 0.00 C ATOM 332 OD1 ASN A 25 -8.046 0.045 6.563 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.579 -1.445 6.122 1.00 0.00 N ATOM 0 H ASN A 25 -8.478 1.022 3.424 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.321 0.345 5.101 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.506 -1.202 3.685 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.270 -2.080 4.564 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.060 -1.241 6.998 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.950 -2.154 5.490 1.00 0.00 H new ATOM 340 N ALA A 26 -4.438 -0.445 3.651 1.00 0.00 N ATOM 341 CA ALA A 26 -3.333 -0.968 2.797 1.00 0.00 C ATOM 342 C ALA A 26 -2.157 -1.394 3.679 1.00 0.00 C ATOM 343 O ALA A 26 -1.953 -0.870 4.755 1.00 0.00 O ATOM 344 CB ALA A 26 -2.877 0.128 1.831 1.00 0.00 C ATOM 0 H ALA A 26 -4.144 -0.005 4.523 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.688 -1.829 2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.069 -0.251 1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.714 0.428 1.200 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.523 0.989 2.398 1.00 0.00 H new ATOM 350 N LYS A 27 -1.378 -2.339 3.225 1.00 0.00 N ATOM 351 CA LYS A 27 -0.212 -2.798 4.033 1.00 0.00 C ATOM 352 C LYS A 27 1.079 -2.491 3.273 1.00 0.00 C ATOM 353 O LYS A 27 1.179 -2.714 2.083 1.00 0.00 O ATOM 354 CB LYS A 27 -0.317 -4.305 4.278 1.00 0.00 C ATOM 355 CG LYS A 27 -0.941 -4.557 5.652 1.00 0.00 C ATOM 356 CD LYS A 27 -2.186 -3.684 5.817 1.00 0.00 C ATOM 357 CE LYS A 27 -2.964 -4.127 7.058 1.00 0.00 C ATOM 358 NZ LYS A 27 -3.590 -2.938 7.701 1.00 0.00 N ATOM 0 H LYS A 27 -1.499 -2.813 2.330 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.205 -2.279 4.991 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.924 -4.769 3.501 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.671 -4.762 4.226 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.206 -5.609 5.755 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.220 -4.332 6.437 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.898 -2.637 5.911 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.818 -3.763 4.932 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.731 -4.850 6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.296 -4.625 7.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.119 -3.238 8.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.849 -2.263 7.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.240 -2.482 7.029 1.00 0.00 H new ATOM 372 N CYS A 28 2.069 -1.976 3.951 1.00 0.00 N ATOM 373 CA CYS A 28 3.351 -1.651 3.265 1.00 0.00 C ATOM 374 C CYS A 28 4.414 -2.687 3.637 1.00 0.00 C ATOM 375 O CYS A 28 4.616 -2.998 4.794 1.00 0.00 O ATOM 376 CB CYS A 28 3.820 -0.261 3.700 1.00 0.00 C ATOM 377 SG CYS A 28 5.489 0.037 3.069 1.00 0.00 S ATOM 0 H CYS A 28 2.045 -1.767 4.949 1.00 0.00 H new ATOM 0 HA CYS A 28 3.197 -1.665 2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.136 0.500 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.812 -0.187 4.787 1.00 0.00 H new ATOM 382 N MET A 29 5.097 -3.219 2.662 1.00 0.00 N ATOM 383 CA MET A 29 6.153 -4.231 2.950 1.00 0.00 C ATOM 384 C MET A 29 7.412 -3.880 2.155 1.00 0.00 C ATOM 385 O MET A 29 7.513 -2.817 1.577 1.00 0.00 O ATOM 386 CB MET A 29 5.659 -5.619 2.533 1.00 0.00 C ATOM 387 CG MET A 29 5.135 -6.368 3.759 1.00 0.00 C ATOM 388 SD MET A 29 6.518 -7.159 4.616 1.00 0.00 S ATOM 389 CE MET A 29 6.006 -6.745 6.301 1.00 0.00 C ATOM 0 H MET A 29 4.969 -2.996 1.675 1.00 0.00 H new ATOM 0 HA MET A 29 6.378 -4.233 4.016 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.870 -5.526 1.787 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.470 -6.181 2.071 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.624 -5.677 4.430 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.404 -7.118 3.456 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.731 -7.144 7.010 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.951 -5.662 6.409 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.026 -7.179 6.501 1.00 0.00 H new ATOM 399 N ASN A 30 8.371 -4.763 2.115 1.00 0.00 N ATOM 400 CA ASN A 30 9.614 -4.471 1.349 1.00 0.00 C ATOM 401 C ASN A 30 9.237 -3.999 -0.056 1.00 0.00 C ATOM 402 O ASN A 30 9.030 -4.793 -0.953 1.00 0.00 O ATOM 403 CB ASN A 30 10.467 -5.740 1.252 1.00 0.00 C ATOM 404 CG ASN A 30 11.919 -5.409 1.604 1.00 0.00 C ATOM 405 OD1 ASN A 30 12.421 -4.363 1.247 1.00 0.00 O ATOM 406 ND2 ASN A 30 12.619 -6.266 2.297 1.00 0.00 N ATOM 0 H ASN A 30 8.348 -5.671 2.578 1.00 0.00 H new ATOM 0 HA ASN A 30 10.184 -3.693 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.082 -6.502 1.930 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.411 -6.152 0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.588 -6.057 2.538 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.197 -7.145 2.597 1.00 0.00 H new ATOM 413 N ARG A 31 9.138 -2.712 -0.256 1.00 0.00 N ATOM 414 CA ARG A 31 8.767 -2.198 -1.603 1.00 0.00 C ATOM 415 C ARG A 31 7.556 -2.975 -2.122 1.00 0.00 C ATOM 416 O ARG A 31 7.560 -3.486 -3.225 1.00 0.00 O ATOM 417 CB ARG A 31 9.943 -2.385 -2.565 1.00 0.00 C ATOM 418 CG ARG A 31 11.224 -1.858 -1.918 1.00 0.00 C ATOM 419 CD ARG A 31 11.799 -0.722 -2.769 1.00 0.00 C ATOM 420 NE ARG A 31 12.569 -1.296 -3.909 1.00 0.00 N ATOM 421 CZ ARG A 31 13.110 -0.506 -4.796 1.00 0.00 C ATOM 422 NH1 ARG A 31 13.587 0.653 -4.430 1.00 0.00 N ATOM 423 NH2 ARG A 31 13.174 -0.872 -6.047 1.00 0.00 N ATOM 0 H ARG A 31 9.298 -1.997 0.454 1.00 0.00 H new ATOM 0 HA ARG A 31 8.522 -1.138 -1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.057 -3.440 -2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.750 -1.855 -3.498 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.014 -1.500 -0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.954 -2.662 -1.825 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.994 -0.089 -3.142 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.446 -0.089 -2.161 1.00 0.00 H new ATOM 0 HE ARG A 31 12.673 -2.307 -3.996 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.536 0.940 -3.452 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.010 1.272 -5.122 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.801 -1.777 -6.333 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.597 -0.253 -6.738 1.00 0.00 H new ATOM 437 N LYS A 32 6.519 -3.075 -1.335 1.00 0.00 N ATOM 438 CA LYS A 32 5.316 -3.828 -1.789 1.00 0.00 C ATOM 439 C LYS A 32 4.054 -3.215 -1.175 1.00 0.00 C ATOM 440 O LYS A 32 3.773 -3.389 -0.006 1.00 0.00 O ATOM 441 CB LYS A 32 5.437 -5.289 -1.349 1.00 0.00 C ATOM 442 CG LYS A 32 6.152 -6.091 -2.438 1.00 0.00 C ATOM 443 CD LYS A 32 6.369 -7.527 -1.957 1.00 0.00 C ATOM 444 CE LYS A 32 5.240 -8.416 -2.481 1.00 0.00 C ATOM 445 NZ LYS A 32 5.654 -9.035 -3.772 1.00 0.00 N ATOM 0 H LYS A 32 6.453 -2.670 -0.401 1.00 0.00 H new ATOM 0 HA LYS A 32 5.248 -3.774 -2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.990 -5.353 -0.412 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.448 -5.708 -1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.560 -6.089 -3.353 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.109 -5.628 -2.676 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.332 -7.898 -2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.394 -7.557 -0.868 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.005 -9.192 -1.752 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.334 -7.827 -2.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.887 -9.640 -4.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.857 -8.288 -4.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.507 -9.610 -3.623 1.00 0.00 H new ATOM 459 N CYS A 33 3.288 -2.507 -1.958 1.00 0.00 N ATOM 460 CA CYS A 33 2.039 -1.893 -1.424 1.00 0.00 C ATOM 461 C CYS A 33 0.841 -2.728 -1.878 1.00 0.00 C ATOM 462 O CYS A 33 0.562 -2.839 -3.056 1.00 0.00 O ATOM 463 CB CYS A 33 1.895 -0.469 -1.963 1.00 0.00 C ATOM 464 SG CYS A 33 2.992 0.646 -1.048 1.00 0.00 S ATOM 0 H CYS A 33 3.473 -2.327 -2.945 1.00 0.00 H new ATOM 0 HA CYS A 33 2.082 -1.864 -0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.140 -0.445 -3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.861 -0.137 -1.867 1.00 0.00 H new ATOM 469 N LYS A 34 0.132 -3.321 -0.958 1.00 0.00 N ATOM 470 CA LYS A 34 -1.042 -4.148 -1.348 1.00 0.00 C ATOM 471 C LYS A 34 -2.305 -3.599 -0.681 1.00 0.00 C ATOM 472 O LYS A 34 -2.349 -3.397 0.516 1.00 0.00 O ATOM 473 CB LYS A 34 -0.820 -5.593 -0.899 1.00 0.00 C ATOM 474 CG LYS A 34 0.301 -6.220 -1.728 1.00 0.00 C ATOM 475 CD LYS A 34 0.217 -7.744 -1.628 1.00 0.00 C ATOM 476 CE LYS A 34 -0.419 -8.305 -2.900 1.00 0.00 C ATOM 477 NZ LYS A 34 0.604 -9.061 -3.674 1.00 0.00 N ATOM 0 H LYS A 34 0.315 -3.269 0.044 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.161 -4.115 -2.431 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -0.562 -5.620 0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.739 -6.167 -1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.216 -5.908 -2.769 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.270 -5.874 -1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.213 -8.165 -1.490 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.373 -8.030 -0.757 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.253 -8.958 -2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.823 -7.494 -3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.172 -9.443 -4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.386 -8.425 -3.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.969 -9.844 -3.095 1.00 0.00 H new ATOM 491 N CYS A 35 -3.335 -3.364 -1.447 1.00 0.00 N ATOM 492 CA CYS A 35 -4.597 -2.836 -0.857 1.00 0.00 C ATOM 493 C CYS A 35 -5.510 -4.011 -0.499 1.00 0.00 C ATOM 494 O CYS A 35 -5.531 -5.021 -1.176 1.00 0.00 O ATOM 495 CB CYS A 35 -5.298 -1.930 -1.872 1.00 0.00 C ATOM 496 SG CYS A 35 -4.072 -0.897 -2.715 1.00 0.00 S ATOM 0 H CYS A 35 -3.357 -3.515 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.371 -2.260 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.841 -2.534 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.032 -1.302 -1.367 1.00 0.00 H new ATOM 501 N PHE A 36 -6.261 -3.893 0.561 1.00 0.00 N ATOM 502 CA PHE A 36 -7.165 -5.010 0.961 1.00 0.00 C ATOM 503 C PHE A 36 -8.497 -4.890 0.218 1.00 0.00 C ATOM 504 O PHE A 36 -8.879 -5.764 -0.534 1.00 0.00 O ATOM 505 CB PHE A 36 -7.415 -4.952 2.468 1.00 0.00 C ATOM 506 CG PHE A 36 -6.539 -5.968 3.162 1.00 0.00 C ATOM 507 CD1 PHE A 36 -6.984 -7.287 3.311 1.00 0.00 C ATOM 508 CD2 PHE A 36 -5.283 -5.594 3.655 1.00 0.00 C ATOM 509 CE1 PHE A 36 -6.176 -8.232 3.953 1.00 0.00 C ATOM 510 CE2 PHE A 36 -4.474 -6.539 4.298 1.00 0.00 C ATOM 511 CZ PHE A 36 -4.920 -7.858 4.446 1.00 0.00 C ATOM 0 H PHE A 36 -6.288 -3.073 1.167 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.695 -5.960 0.706 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.200 -3.952 2.845 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.465 -5.154 2.682 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.952 -7.576 2.930 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.938 -4.577 3.539 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.521 -9.249 4.068 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.506 -6.250 4.680 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.295 -8.587 4.940 1.00 0.00 H new