USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 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 Set 1.1: A 30 ASN : amide:sc= -0.383 K(o=-0.45,f=-1.1!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -142:sc= -0.0673 (180deg=-0.0562) USER MOD Single : A 6 SER OG : rot 28:sc= 0.805 USER MOD Single : A 8 THR OG1 : rot 5:sc= 0.968 USER MOD Single : A 9 ASN : amide:sc= -1.52 K(o=-1.5,f=-2.3) USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0603) USER MOD Single : A 12 GLN : amide:sc= -1.5! C(o=-1.5!,f=-2.9!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -8.79! C(o=-8.8!,f=-8.7!) 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 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= -0.201 (180deg=-0.201) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ILE A 5 4.815 -0.014 -6.123 1.00 0.00 N ATOM 18 CA ILE A 5 5.246 1.105 -5.246 1.00 0.00 C ATOM 19 C ILE A 5 6.300 0.606 -4.256 1.00 0.00 C ATOM 20 O ILE A 5 6.446 -0.578 -4.028 1.00 0.00 O ATOM 21 CB ILE A 5 4.047 1.645 -4.471 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.782 1.577 -5.332 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.310 3.098 -4.083 1.00 0.00 C ATOM 24 CD1 ILE A 5 3.041 2.243 -6.685 1.00 0.00 C ATOM 0 HA ILE A 5 5.669 1.898 -5.863 1.00 0.00 H new ATOM 0 HB ILE A 5 3.902 1.038 -3.577 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.486 0.538 -5.478 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.957 2.075 -4.823 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.456 3.487 -3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.202 3.152 -3.459 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.460 3.694 -4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.139 2.192 -7.294 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.316 3.286 -6.530 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.853 1.725 -7.196 1.00 0.00 H new ATOM 36 N SER A 6 7.030 1.508 -3.660 1.00 0.00 N ATOM 37 CA SER A 6 8.071 1.104 -2.673 1.00 0.00 C ATOM 38 C SER A 6 7.877 1.927 -1.400 1.00 0.00 C ATOM 39 O SER A 6 7.942 3.140 -1.422 1.00 0.00 O ATOM 40 CB SER A 6 9.460 1.376 -3.251 1.00 0.00 C ATOM 41 OG SER A 6 9.579 2.759 -3.552 1.00 0.00 O ATOM 0 H SER A 6 6.950 2.513 -3.815 1.00 0.00 H new ATOM 0 HA SER A 6 7.982 0.041 -2.450 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.228 1.080 -2.537 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.615 0.781 -4.151 1.00 0.00 H new ATOM 0 HG SER A 6 8.990 3.274 -2.962 1.00 0.00 H new ATOM 47 N CYS A 7 7.620 1.287 -0.294 1.00 0.00 N ATOM 48 CA CYS A 7 7.403 2.063 0.958 1.00 0.00 C ATOM 49 C CYS A 7 7.930 1.298 2.170 1.00 0.00 C ATOM 50 O CYS A 7 8.425 0.193 2.064 1.00 0.00 O ATOM 51 CB CYS A 7 5.903 2.305 1.142 1.00 0.00 C ATOM 52 SG CYS A 7 5.011 0.735 0.991 1.00 0.00 S ATOM 0 H CYS A 7 7.551 0.273 -0.202 1.00 0.00 H new ATOM 0 HA CYS A 7 7.939 3.009 0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.713 2.750 2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.544 3.012 0.394 1.00 0.00 H new ATOM 57 N THR A 8 7.800 1.886 3.325 1.00 0.00 N ATOM 58 CA THR A 8 8.254 1.226 4.577 1.00 0.00 C ATOM 59 C THR A 8 7.198 1.473 5.658 1.00 0.00 C ATOM 60 O THR A 8 7.429 1.262 6.832 1.00 0.00 O ATOM 61 CB THR A 8 9.594 1.821 5.021 1.00 0.00 C ATOM 62 OG1 THR A 8 9.852 1.449 6.368 1.00 0.00 O ATOM 63 CG2 THR A 8 9.537 3.345 4.914 1.00 0.00 C ATOM 0 H THR A 8 7.391 2.811 3.455 1.00 0.00 H new ATOM 0 HA THR A 8 8.384 0.156 4.412 1.00 0.00 H new ATOM 0 HB THR A 8 10.390 1.443 4.380 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.152 0.838 6.678 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.491 3.768 5.230 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.338 3.630 3.881 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.741 3.725 5.555 1.00 0.00 H new ATOM 71 N ASN A 9 6.037 1.927 5.260 1.00 0.00 N ATOM 72 CA ASN A 9 4.953 2.201 6.242 1.00 0.00 C ATOM 73 C ASN A 9 3.600 1.981 5.563 1.00 0.00 C ATOM 74 O ASN A 9 3.462 2.146 4.367 1.00 0.00 O ATOM 75 CB ASN A 9 5.057 3.651 6.718 1.00 0.00 C ATOM 76 CG ASN A 9 3.962 3.935 7.748 1.00 0.00 C ATOM 77 OD1 ASN A 9 3.630 3.085 8.550 1.00 0.00 O ATOM 78 ND2 ASN A 9 3.384 5.105 7.760 1.00 0.00 N ATOM 0 H ASN A 9 5.795 2.120 4.288 1.00 0.00 H new ATOM 0 HA ASN A 9 5.048 1.532 7.097 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.038 3.830 7.157 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.958 4.330 5.871 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.653 5.306 8.443 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.663 5.819 7.087 1.00 0.00 H new ATOM 85 N GLU A 10 2.602 1.606 6.312 1.00 0.00 N ATOM 86 CA GLU A 10 1.261 1.371 5.704 1.00 0.00 C ATOM 87 C GLU A 10 0.708 2.681 5.135 1.00 0.00 C ATOM 88 O GLU A 10 0.105 2.705 4.081 1.00 0.00 O ATOM 89 CB GLU A 10 0.303 0.842 6.774 1.00 0.00 C ATOM 90 CG GLU A 10 0.925 -0.374 7.462 1.00 0.00 C ATOM 91 CD GLU A 10 0.503 -0.398 8.932 1.00 0.00 C ATOM 92 OE1 GLU A 10 0.238 0.666 9.469 1.00 0.00 O ATOM 93 OE2 GLU A 10 0.451 -1.478 9.497 1.00 0.00 O ATOM 0 H GLU A 10 2.655 1.452 7.319 1.00 0.00 H new ATOM 0 HA GLU A 10 1.357 0.641 4.900 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.095 1.621 7.508 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.650 0.568 6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.605 -1.290 6.965 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.011 -0.333 7.385 1.00 0.00 H new ATOM 100 N LYS A 11 0.900 3.769 5.830 1.00 0.00 N ATOM 101 CA LYS A 11 0.375 5.076 5.336 1.00 0.00 C ATOM 102 C LYS A 11 0.916 5.367 3.934 1.00 0.00 C ATOM 103 O LYS A 11 0.380 6.183 3.211 1.00 0.00 O ATOM 104 CB LYS A 11 0.809 6.192 6.289 1.00 0.00 C ATOM 105 CG LYS A 11 0.282 7.532 5.775 1.00 0.00 C ATOM 106 CD LYS A 11 0.861 8.667 6.619 1.00 0.00 C ATOM 107 CE LYS A 11 -0.075 9.874 6.554 1.00 0.00 C ATOM 108 NZ LYS A 11 -0.070 10.428 5.171 1.00 0.00 N ATOM 0 H LYS A 11 1.398 3.810 6.719 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.713 5.028 5.294 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.427 5.999 7.291 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.896 6.220 6.363 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.558 7.666 4.729 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.807 7.549 5.822 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.982 8.342 7.652 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.851 8.940 6.252 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.086 9.580 6.837 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.246 10.636 7.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.610 11.316 5.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.910 10.612 4.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.506 9.743 4.521 1.00 0.00 H new ATOM 122 N GLN A 12 1.974 4.714 3.542 1.00 0.00 N ATOM 123 CA GLN A 12 2.541 4.967 2.186 1.00 0.00 C ATOM 124 C GLN A 12 1.561 4.483 1.115 1.00 0.00 C ATOM 125 O GLN A 12 1.312 5.161 0.138 1.00 0.00 O ATOM 126 CB GLN A 12 3.870 4.222 2.043 1.00 0.00 C ATOM 127 CG GLN A 12 4.906 4.842 2.983 1.00 0.00 C ATOM 128 CD GLN A 12 4.895 6.363 2.823 1.00 0.00 C ATOM 129 OE1 GLN A 12 4.609 6.871 1.757 1.00 0.00 O ATOM 130 NE2 GLN A 12 5.195 7.116 3.845 1.00 0.00 N ATOM 0 H GLN A 12 2.470 4.018 4.099 1.00 0.00 H new ATOM 0 HA GLN A 12 2.708 6.037 2.059 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.735 3.166 2.279 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.220 4.276 1.012 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.683 4.573 4.015 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.898 4.449 2.758 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.435 6.689 4.740 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.189 8.131 3.749 1.00 0.00 H new ATOM 139 N CYS A 13 1.003 3.314 1.285 1.00 0.00 N ATOM 140 CA CYS A 13 0.044 2.793 0.269 1.00 0.00 C ATOM 141 C CYS A 13 -1.373 3.260 0.614 1.00 0.00 C ATOM 142 O CYS A 13 -2.346 2.711 0.137 1.00 0.00 O ATOM 143 CB CYS A 13 0.080 1.262 0.257 1.00 0.00 C ATOM 144 SG CYS A 13 1.763 0.682 0.586 1.00 0.00 S ATOM 0 H CYS A 13 1.169 2.699 2.082 1.00 0.00 H new ATOM 0 HA CYS A 13 0.327 3.171 -0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.603 0.868 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.260 0.889 -0.709 1.00 0.00 H new ATOM 149 N TYR A 14 -1.501 4.260 1.443 1.00 0.00 N ATOM 150 CA TYR A 14 -2.860 4.746 1.815 1.00 0.00 C ATOM 151 C TYR A 14 -3.434 5.627 0.698 1.00 0.00 C ATOM 152 O TYR A 14 -4.533 5.391 0.232 1.00 0.00 O ATOM 153 CB TYR A 14 -2.780 5.546 3.116 1.00 0.00 C ATOM 154 CG TYR A 14 -3.223 4.673 4.263 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.691 3.386 4.407 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.166 5.146 5.185 1.00 0.00 C ATOM 157 CE1 TYR A 14 -3.100 2.572 5.470 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.576 4.332 6.248 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.043 3.045 6.390 1.00 0.00 C ATOM 160 OH TYR A 14 -4.446 2.243 7.439 1.00 0.00 O ATOM 0 H TYR A 14 -0.726 4.760 1.878 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.517 3.888 1.956 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.760 5.894 3.281 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.412 6.431 3.052 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.964 3.021 3.697 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.577 6.139 5.076 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.688 1.580 5.580 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.303 4.697 6.958 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.104 2.723 7.984 1.00 0.00 H new ATOM 170 N PRO A 15 -2.680 6.619 0.299 1.00 0.00 N ATOM 171 CA PRO A 15 -3.103 7.549 -0.761 1.00 0.00 C ATOM 172 C PRO A 15 -2.953 6.888 -2.131 1.00 0.00 C ATOM 173 O PRO A 15 -3.644 7.222 -3.072 1.00 0.00 O ATOM 174 CB PRO A 15 -2.146 8.734 -0.603 1.00 0.00 C ATOM 175 CG PRO A 15 -0.901 8.195 0.140 1.00 0.00 C ATOM 176 CD PRO A 15 -1.341 6.904 0.855 1.00 0.00 C ATOM 0 HA PRO A 15 -4.148 7.849 -0.685 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.871 9.143 -1.575 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.616 9.540 -0.039 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.089 7.993 -0.559 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.530 8.928 0.857 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.647 6.086 0.662 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.380 7.041 1.936 1.00 0.00 H new ATOM 184 N HIS A 16 -2.060 5.944 -2.248 1.00 0.00 N ATOM 185 CA HIS A 16 -1.873 5.254 -3.554 1.00 0.00 C ATOM 186 C HIS A 16 -2.968 4.189 -3.716 1.00 0.00 C ATOM 187 O HIS A 16 -3.420 3.913 -4.809 1.00 0.00 O ATOM 188 CB HIS A 16 -0.458 4.630 -3.597 1.00 0.00 C ATOM 189 CG HIS A 16 -0.512 3.134 -3.794 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.190 2.535 -5.001 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.847 2.108 -2.945 1.00 0.00 C ATOM 192 CE1 HIS A 16 -0.335 1.206 -4.846 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.733 0.892 -3.611 1.00 0.00 N ATOM 0 H HIS A 16 -1.452 5.621 -1.495 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.958 5.958 -4.382 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.115 5.083 -4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.068 4.856 -2.669 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.153 2.227 -1.916 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.152 0.482 -5.626 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.914 -0.039 -3.236 1.00 0.00 H new ATOM 201 N CYS A 17 -3.392 3.588 -2.636 1.00 0.00 N ATOM 202 CA CYS A 17 -4.451 2.544 -2.733 1.00 0.00 C ATOM 203 C CYS A 17 -5.819 3.210 -2.874 1.00 0.00 C ATOM 204 O CYS A 17 -6.746 2.639 -3.411 1.00 0.00 O ATOM 205 CB CYS A 17 -4.434 1.679 -1.473 1.00 0.00 C ATOM 206 SG CYS A 17 -3.122 0.443 -1.617 1.00 0.00 S ATOM 0 H CYS A 17 -3.051 3.775 -1.693 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.261 1.919 -3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.269 2.301 -0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.399 1.189 -1.341 1.00 0.00 H new ATOM 211 N LYS A 18 -5.956 4.415 -2.396 1.00 0.00 N ATOM 212 CA LYS A 18 -7.265 5.112 -2.508 1.00 0.00 C ATOM 213 C LYS A 18 -7.617 5.292 -3.988 1.00 0.00 C ATOM 214 O LYS A 18 -8.666 4.882 -4.442 1.00 0.00 O ATOM 215 CB LYS A 18 -7.162 6.481 -1.835 1.00 0.00 C ATOM 216 CG LYS A 18 -8.540 7.143 -1.797 1.00 0.00 C ATOM 217 CD LYS A 18 -8.531 8.266 -0.758 1.00 0.00 C ATOM 218 CE LYS A 18 -9.111 9.539 -1.373 1.00 0.00 C ATOM 219 NZ LYS A 18 -8.001 10.437 -1.802 1.00 0.00 N ATOM 0 H LYS A 18 -5.218 4.946 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.042 4.523 -2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.773 6.371 -0.823 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.460 7.112 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.792 7.542 -2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.304 6.406 -1.547 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.115 7.973 0.114 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.513 8.448 -0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.740 9.288 -2.227 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.745 10.049 -0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.397 11.303 -2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.418 10.686 -0.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.413 9.949 -2.508 1.00 0.00 H new ATOM 233 N LYS A 19 -6.746 5.907 -4.740 1.00 0.00 N ATOM 234 CA LYS A 19 -7.029 6.121 -6.190 1.00 0.00 C ATOM 235 C LYS A 19 -6.723 4.844 -6.981 1.00 0.00 C ATOM 236 O LYS A 19 -7.168 4.677 -8.099 1.00 0.00 O ATOM 237 CB LYS A 19 -6.155 7.262 -6.715 1.00 0.00 C ATOM 238 CG LYS A 19 -7.031 8.291 -7.433 1.00 0.00 C ATOM 239 CD LYS A 19 -7.797 9.117 -6.398 1.00 0.00 C ATOM 240 CE LYS A 19 -9.233 9.329 -6.879 1.00 0.00 C ATOM 241 NZ LYS A 19 -9.253 10.383 -7.932 1.00 0.00 N ATOM 0 H LYS A 19 -5.850 6.271 -4.414 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.082 6.374 -6.313 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.623 7.735 -5.890 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.401 6.871 -7.398 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.413 8.943 -8.050 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.729 7.787 -8.101 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.796 8.606 -5.435 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.306 10.079 -6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.637 8.397 -7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.868 9.623 -6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.229 10.528 -8.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.884 11.273 -7.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.660 10.085 -8.733 1.00 0.00 H new ATOM 255 N GLU A 20 -5.960 3.947 -6.419 1.00 0.00 N ATOM 256 CA GLU A 20 -5.621 2.694 -7.154 1.00 0.00 C ATOM 257 C GLU A 20 -6.838 1.765 -7.204 1.00 0.00 C ATOM 258 O GLU A 20 -7.083 1.107 -8.196 1.00 0.00 O ATOM 259 CB GLU A 20 -4.466 1.983 -6.449 1.00 0.00 C ATOM 260 CG GLU A 20 -4.154 0.672 -7.173 1.00 0.00 C ATOM 261 CD GLU A 20 -3.260 0.955 -8.383 1.00 0.00 C ATOM 262 OE1 GLU A 20 -2.080 1.190 -8.181 1.00 0.00 O ATOM 263 OE2 GLU A 20 -3.771 0.932 -9.491 1.00 0.00 O ATOM 0 H GLU A 20 -5.557 4.026 -5.485 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.327 2.950 -8.172 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.584 2.623 -6.438 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.728 1.783 -5.410 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.656 -0.021 -6.494 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.079 0.193 -7.495 1.00 0.00 H new ATOM 270 N THR A 21 -7.600 1.695 -6.146 1.00 0.00 N ATOM 271 CA THR A 21 -8.790 0.797 -6.150 1.00 0.00 C ATOM 272 C THR A 21 -9.994 1.523 -5.538 1.00 0.00 C ATOM 273 O THR A 21 -11.087 1.482 -6.066 1.00 0.00 O ATOM 274 CB THR A 21 -8.473 -0.474 -5.350 1.00 0.00 C ATOM 275 OG1 THR A 21 -9.399 -1.495 -5.699 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.568 -0.191 -3.849 1.00 0.00 C ATOM 0 H THR A 21 -7.451 2.218 -5.283 1.00 0.00 H new ATOM 0 HA THR A 21 -9.034 0.522 -7.176 1.00 0.00 H new ATOM 0 HB THR A 21 -7.460 -0.799 -5.586 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.197 -2.308 -5.190 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.341 -1.100 -3.292 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.854 0.587 -3.580 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.577 0.142 -3.605 1.00 0.00 H new ATOM 284 N GLY A 22 -9.804 2.192 -4.432 1.00 0.00 N ATOM 285 CA GLY A 22 -10.941 2.918 -3.797 1.00 0.00 C ATOM 286 C GLY A 22 -10.826 2.827 -2.274 1.00 0.00 C ATOM 287 O GLY A 22 -11.501 3.530 -1.549 1.00 0.00 O ATOM 0 H GLY A 22 -8.912 2.267 -3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.938 3.962 -4.110 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.888 2.489 -4.126 1.00 0.00 H new ATOM 291 N TYR A 23 -9.976 1.967 -1.781 1.00 0.00 N ATOM 292 CA TYR A 23 -9.823 1.837 -0.303 1.00 0.00 C ATOM 293 C TYR A 23 -8.377 2.167 0.088 1.00 0.00 C ATOM 294 O TYR A 23 -7.449 1.752 -0.577 1.00 0.00 O ATOM 295 CB TYR A 23 -10.155 0.404 0.117 1.00 0.00 C ATOM 296 CG TYR A 23 -11.393 -0.056 -0.616 1.00 0.00 C ATOM 297 CD1 TYR A 23 -12.581 0.675 -0.507 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.351 -1.210 -1.406 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.728 0.252 -1.189 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.497 -1.635 -2.089 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.686 -0.903 -1.980 1.00 0.00 C ATOM 302 OH TYR A 23 -14.817 -1.319 -2.654 1.00 0.00 O ATOM 0 H TYR A 23 -9.382 1.350 -2.336 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.501 2.527 0.199 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.318 -0.257 -0.109 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -10.317 0.357 1.194 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.613 1.566 0.103 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.434 -1.774 -1.489 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.645 0.816 -1.105 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.464 -2.526 -2.699 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.616 -2.136 -3.157 1.00 0.00 H new ATOM 312 N PRO A 24 -8.227 2.912 1.156 1.00 0.00 N ATOM 313 CA PRO A 24 -6.903 3.321 1.658 1.00 0.00 C ATOM 314 C PRO A 24 -6.248 2.184 2.448 1.00 0.00 C ATOM 315 O PRO A 24 -5.076 1.905 2.294 1.00 0.00 O ATOM 316 CB PRO A 24 -7.220 4.504 2.576 1.00 0.00 C ATOM 317 CG PRO A 24 -8.701 4.348 2.995 1.00 0.00 C ATOM 318 CD PRO A 24 -9.359 3.418 1.960 1.00 0.00 C ATOM 0 HA PRO A 24 -6.205 3.575 0.860 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.567 4.504 3.449 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.060 5.450 2.059 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.777 3.926 3.997 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.201 5.316 3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.900 2.604 2.443 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.078 3.956 1.342 1.00 0.00 H new ATOM 326 N ASN A 25 -6.997 1.533 3.299 1.00 0.00 N ATOM 327 CA ASN A 25 -6.421 0.420 4.107 1.00 0.00 C ATOM 328 C ASN A 25 -5.499 -0.439 3.237 1.00 0.00 C ATOM 329 O ASN A 25 -5.945 -1.181 2.383 1.00 0.00 O ATOM 330 CB ASN A 25 -7.555 -0.447 4.656 1.00 0.00 C ATOM 331 CG ASN A 25 -7.139 -1.037 6.003 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.638 -0.636 7.036 1.00 0.00 O ATOM 333 ND2 ASN A 25 -6.239 -1.981 6.036 1.00 0.00 N ATOM 0 H ASN A 25 -7.984 1.725 3.469 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.844 0.839 4.931 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.460 0.150 4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.789 -1.247 3.953 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.954 -2.383 6.929 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.821 -2.317 5.169 1.00 0.00 H new ATOM 340 N ALA A 26 -4.213 -0.345 3.451 1.00 0.00 N ATOM 341 CA ALA A 26 -3.258 -1.155 2.642 1.00 0.00 C ATOM 342 C ALA A 26 -2.018 -1.469 3.483 1.00 0.00 C ATOM 343 O ALA A 26 -1.619 -0.695 4.330 1.00 0.00 O ATOM 344 CB ALA A 26 -2.843 -0.365 1.400 1.00 0.00 C ATOM 0 H ALA A 26 -3.783 0.259 4.152 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.738 -2.085 2.337 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.145 -0.957 0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.725 -0.139 0.801 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.363 0.565 1.704 1.00 0.00 H new ATOM 350 N LYS A 27 -1.406 -2.598 3.254 1.00 0.00 N ATOM 351 CA LYS A 27 -0.191 -2.957 4.041 1.00 0.00 C ATOM 352 C LYS A 27 1.060 -2.652 3.212 1.00 0.00 C ATOM 353 O LYS A 27 1.043 -2.719 1.999 1.00 0.00 O ATOM 354 CB LYS A 27 -0.226 -4.449 4.383 1.00 0.00 C ATOM 355 CG LYS A 27 -1.124 -4.679 5.600 1.00 0.00 C ATOM 356 CD LYS A 27 -2.160 -5.755 5.273 1.00 0.00 C ATOM 357 CE LYS A 27 -3.568 -5.176 5.429 1.00 0.00 C ATOM 358 NZ LYS A 27 -4.434 -6.157 6.143 1.00 0.00 N ATOM 0 H LYS A 27 -1.693 -3.286 2.558 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.169 -2.375 4.962 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.599 -5.018 3.531 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.782 -4.808 4.590 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.523 -4.986 6.456 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.623 -3.751 5.878 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.015 -6.116 4.255 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.032 -6.611 5.936 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.528 -4.239 5.984 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.989 -4.948 4.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.391 -5.763 6.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.482 -7.040 5.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.035 -6.353 7.083 1.00 0.00 H new ATOM 372 N CYS A 28 2.144 -2.316 3.856 1.00 0.00 N ATOM 373 CA CYS A 28 3.392 -2.006 3.102 1.00 0.00 C ATOM 374 C CYS A 28 4.480 -3.019 3.471 1.00 0.00 C ATOM 375 O CYS A 28 4.844 -3.164 4.620 1.00 0.00 O ATOM 376 CB CYS A 28 3.865 -0.595 3.461 1.00 0.00 C ATOM 377 SG CYS A 28 5.467 -0.276 2.681 1.00 0.00 S ATOM 0 H CYS A 28 2.220 -2.243 4.871 1.00 0.00 H new ATOM 0 HA CYS A 28 3.193 -2.063 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.133 0.141 3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.949 -0.493 4.543 1.00 0.00 H new ATOM 382 N MET A 29 5.003 -3.717 2.501 1.00 0.00 N ATOM 383 CA MET A 29 6.070 -4.717 2.790 1.00 0.00 C ATOM 384 C MET A 29 7.369 -4.272 2.120 1.00 0.00 C ATOM 385 O MET A 29 7.502 -3.138 1.704 1.00 0.00 O ATOM 386 CB MET A 29 5.651 -6.082 2.238 1.00 0.00 C ATOM 387 CG MET A 29 5.360 -7.036 3.399 1.00 0.00 C ATOM 388 SD MET A 29 3.775 -7.863 3.120 1.00 0.00 S ATOM 389 CE MET A 29 2.720 -6.576 3.835 1.00 0.00 C ATOM 0 H MET A 29 4.737 -3.638 1.519 1.00 0.00 H new ATOM 0 HA MET A 29 6.221 -4.793 3.867 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.766 -5.976 1.610 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.442 -6.490 1.608 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.157 -7.774 3.485 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.334 -6.484 4.339 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.676 -6.882 3.768 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.988 -6.426 4.881 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.860 -5.644 3.287 1.00 0.00 H new ATOM 399 N ASN A 30 8.329 -5.151 2.008 1.00 0.00 N ATOM 400 CA ASN A 30 9.613 -4.765 1.358 1.00 0.00 C ATOM 401 C ASN A 30 9.313 -4.143 -0.006 1.00 0.00 C ATOM 402 O ASN A 30 9.229 -4.827 -1.007 1.00 0.00 O ATOM 403 CB ASN A 30 10.491 -6.005 1.174 1.00 0.00 C ATOM 404 CG ASN A 30 9.617 -7.200 0.789 1.00 0.00 C ATOM 405 OD1 ASN A 30 9.132 -7.914 1.644 1.00 0.00 O ATOM 406 ND2 ASN A 30 9.393 -7.448 -0.472 1.00 0.00 N ATOM 0 H ASN A 30 8.279 -6.115 2.337 1.00 0.00 H new ATOM 0 HA ASN A 30 10.139 -4.045 1.984 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.237 -5.823 0.401 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.033 -6.220 2.095 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.811 -8.241 -0.740 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.800 -6.849 -1.190 1.00 0.00 H new ATOM 413 N ARG A 31 9.143 -2.851 -0.052 1.00 0.00 N ATOM 414 CA ARG A 31 8.841 -2.189 -1.349 1.00 0.00 C ATOM 415 C ARG A 31 7.666 -2.905 -2.017 1.00 0.00 C ATOM 416 O ARG A 31 7.724 -3.262 -3.177 1.00 0.00 O ATOM 417 CB ARG A 31 10.068 -2.265 -2.259 1.00 0.00 C ATOM 418 CG ARG A 31 11.302 -1.779 -1.498 1.00 0.00 C ATOM 419 CD ARG A 31 12.565 -2.234 -2.231 1.00 0.00 C ATOM 420 NE ARG A 31 13.297 -3.225 -1.394 1.00 0.00 N ATOM 421 CZ ARG A 31 13.760 -2.876 -0.226 1.00 0.00 C ATOM 422 NH1 ARG A 31 14.558 -1.847 -0.122 1.00 0.00 N ATOM 423 NH2 ARG A 31 13.427 -3.554 0.837 1.00 0.00 N ATOM 0 H ARG A 31 9.200 -2.226 0.752 1.00 0.00 H new ATOM 0 HA ARG A 31 8.584 -1.144 -1.176 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.218 -3.290 -2.599 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.912 -1.654 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.288 -0.692 -1.417 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.295 -2.175 -0.482 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.301 -2.678 -3.191 1.00 0.00 H new ATOM 0 HD3 ARG A 31 13.205 -1.377 -2.441 1.00 0.00 H new ATOM 0 HE ARG A 31 13.436 -4.176 -1.734 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.818 -1.317 -0.954 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.921 -1.573 0.791 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.804 -4.358 0.755 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.789 -3.281 1.750 1.00 0.00 H new ATOM 437 N LYS A 32 6.600 -3.123 -1.294 1.00 0.00 N ATOM 438 CA LYS A 32 5.426 -3.822 -1.892 1.00 0.00 C ATOM 439 C LYS A 32 4.127 -3.227 -1.341 1.00 0.00 C ATOM 440 O LYS A 32 3.691 -3.565 -0.260 1.00 0.00 O ATOM 441 CB LYS A 32 5.488 -5.310 -1.542 1.00 0.00 C ATOM 442 CG LYS A 32 6.139 -6.082 -2.692 1.00 0.00 C ATOM 443 CD LYS A 32 6.098 -7.581 -2.387 1.00 0.00 C ATOM 444 CE LYS A 32 6.782 -8.350 -3.519 1.00 0.00 C ATOM 445 NZ LYS A 32 8.262 -8.216 -3.386 1.00 0.00 N ATOM 0 H LYS A 32 6.492 -2.848 -0.318 1.00 0.00 H new ATOM 0 HA LYS A 32 5.449 -3.696 -2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.059 -5.455 -0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.484 -5.692 -1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.615 -5.875 -3.625 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.170 -5.755 -2.826 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.599 -7.784 -1.440 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.065 -7.913 -2.279 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.496 -9.401 -3.484 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.456 -7.964 -4.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.689 -8.126 -4.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.485 -7.370 -2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.646 -9.058 -2.912 1.00 0.00 H new ATOM 459 N CYS A 33 3.501 -2.352 -2.080 1.00 0.00 N ATOM 460 CA CYS A 33 2.223 -1.749 -1.599 1.00 0.00 C ATOM 461 C CYS A 33 1.059 -2.658 -1.999 1.00 0.00 C ATOM 462 O CYS A 33 0.878 -2.973 -3.159 1.00 0.00 O ATOM 463 CB CYS A 33 2.028 -0.373 -2.243 1.00 0.00 C ATOM 464 SG CYS A 33 2.729 0.910 -1.175 1.00 0.00 S ATOM 0 H CYS A 33 3.817 -2.028 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 33 2.257 -1.641 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.509 -0.348 -3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.967 -0.184 -2.405 1.00 0.00 H new ATOM 469 N LYS A 34 0.267 -3.085 -1.054 1.00 0.00 N ATOM 470 CA LYS A 34 -0.883 -3.975 -1.396 1.00 0.00 C ATOM 471 C LYS A 34 -2.161 -3.429 -0.755 1.00 0.00 C ATOM 472 O LYS A 34 -2.217 -3.186 0.434 1.00 0.00 O ATOM 473 CB LYS A 34 -0.627 -5.406 -0.888 1.00 0.00 C ATOM 474 CG LYS A 34 0.662 -5.461 -0.058 1.00 0.00 C ATOM 475 CD LYS A 34 1.056 -6.921 0.182 1.00 0.00 C ATOM 476 CE LYS A 34 1.773 -7.469 -1.055 1.00 0.00 C ATOM 477 NZ LYS A 34 1.773 -8.959 -1.009 1.00 0.00 N ATOM 0 H LYS A 34 0.364 -2.859 -0.064 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.995 -4.001 -2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.470 -5.739 -0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.551 -6.090 -1.733 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.464 -4.938 -0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.515 -4.952 0.895 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.706 -6.994 1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.169 -7.517 0.395 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.275 -7.122 -1.961 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.796 -7.095 -1.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.260 -9.332 -1.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.266 -9.280 -0.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.793 -9.306 -0.994 1.00 0.00 H new ATOM 491 N CYS A 35 -3.188 -3.234 -1.538 1.00 0.00 N ATOM 492 CA CYS A 35 -4.467 -2.701 -0.981 1.00 0.00 C ATOM 493 C CYS A 35 -5.409 -3.865 -0.675 1.00 0.00 C ATOM 494 O CYS A 35 -5.391 -4.881 -1.342 1.00 0.00 O ATOM 495 CB CYS A 35 -5.130 -1.775 -2.007 1.00 0.00 C ATOM 496 SG CYS A 35 -3.857 -0.889 -2.942 1.00 0.00 S ATOM 0 H CYS A 35 -3.197 -3.421 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.258 -2.143 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.755 -2.356 -2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.784 -1.065 -1.501 1.00 0.00 H new ATOM 501 N PHE A 36 -6.237 -3.729 0.324 1.00 0.00 N ATOM 502 CA PHE A 36 -7.178 -4.836 0.659 1.00 0.00 C ATOM 503 C PHE A 36 -8.394 -4.278 1.397 1.00 0.00 C ATOM 504 O PHE A 36 -8.822 -4.814 2.400 1.00 0.00 O ATOM 505 CB PHE A 36 -6.469 -5.861 1.544 1.00 0.00 C ATOM 506 CG PHE A 36 -5.894 -6.954 0.677 1.00 0.00 C ATOM 507 CD1 PHE A 36 -6.734 -7.697 -0.161 1.00 0.00 C ATOM 508 CD2 PHE A 36 -4.520 -7.222 0.706 1.00 0.00 C ATOM 509 CE1 PHE A 36 -6.201 -8.708 -0.969 1.00 0.00 C ATOM 510 CE2 PHE A 36 -3.987 -8.234 -0.102 1.00 0.00 C ATOM 511 CZ PHE A 36 -4.828 -8.978 -0.940 1.00 0.00 C ATOM 0 H PHE A 36 -6.303 -2.904 0.920 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.507 -5.317 -0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.676 -5.379 2.115 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.169 -6.283 2.265 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.794 -7.490 -0.184 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.871 -6.648 1.351 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.850 -9.280 -1.615 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.927 -8.441 -0.079 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.417 -9.759 -1.563 1.00 0.00 H new