USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 249 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= -0.271 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -1.81! C(o=-1.8!,f=-4.2!) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0259) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -2.79 X(o=-2.8,f=-2.6!) USER MOD Single : A 18 LYS NZ :NH3+ 155:sc= -0.0245 (180deg=-0.32) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 24:sc= 0.664 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0208 K(o=-0.021,f=-2.2!) 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= -5.64! C(o=-5.6!,f=-8.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.0257) USER MOD ----------------------------------------------------------------- ATOM 17 N ILE A 5 4.665 -1.746 -7.067 1.00 0.00 N ATOM 18 CA ILE A 5 4.994 -0.333 -6.730 1.00 0.00 C ATOM 19 C ILE A 5 6.224 -0.293 -5.821 1.00 0.00 C ATOM 20 O ILE A 5 6.645 -1.297 -5.281 1.00 0.00 O ATOM 21 CB ILE A 5 3.811 0.307 -5.999 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.503 -0.088 -6.690 1.00 0.00 C ATOM 23 CG2 ILE A 5 3.959 1.829 -6.024 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.316 0.329 -5.817 1.00 0.00 C ATOM 0 HA ILE A 5 5.200 0.215 -7.649 1.00 0.00 H new ATOM 0 HB ILE A 5 3.794 -0.042 -4.966 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.436 0.392 -7.666 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.481 -1.164 -6.862 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.117 2.285 -5.504 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.888 2.112 -5.529 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.978 2.176 -7.057 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.385 0.047 -6.310 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.381 -0.172 -4.851 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.335 1.409 -5.668 1.00 0.00 H new ATOM 36 N SER A 6 6.795 0.867 -5.641 1.00 0.00 N ATOM 37 CA SER A 6 7.991 0.987 -4.759 1.00 0.00 C ATOM 38 C SER A 6 7.726 2.071 -3.714 1.00 0.00 C ATOM 39 O SER A 6 7.645 3.243 -4.027 1.00 0.00 O ATOM 40 CB SER A 6 9.212 1.369 -5.596 1.00 0.00 C ATOM 41 OG SER A 6 10.345 0.648 -5.125 1.00 0.00 O ATOM 0 H SER A 6 6.484 1.739 -6.068 1.00 0.00 H new ATOM 0 HA SER A 6 8.183 0.034 -4.265 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.033 1.143 -6.647 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.394 2.442 -5.527 1.00 0.00 H new ATOM 0 HG SER A 6 11.131 0.888 -5.659 1.00 0.00 H new ATOM 47 N CYS A 7 7.577 1.692 -2.475 1.00 0.00 N ATOM 48 CA CYS A 7 7.305 2.704 -1.417 1.00 0.00 C ATOM 49 C CYS A 7 8.232 2.475 -0.223 1.00 0.00 C ATOM 50 O CYS A 7 8.123 1.488 0.478 1.00 0.00 O ATOM 51 CB CYS A 7 5.850 2.573 -0.958 1.00 0.00 C ATOM 52 SG CYS A 7 5.559 0.889 -0.361 1.00 0.00 S ATOM 0 H CYS A 7 7.632 0.727 -2.150 1.00 0.00 H new ATOM 0 HA CYS A 7 7.481 3.701 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.640 3.293 -0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.175 2.800 -1.783 1.00 0.00 H new ATOM 57 N THR A 8 9.133 3.385 0.025 1.00 0.00 N ATOM 58 CA THR A 8 10.050 3.218 1.187 1.00 0.00 C ATOM 59 C THR A 8 9.243 3.400 2.474 1.00 0.00 C ATOM 60 O THR A 8 9.622 2.939 3.532 1.00 0.00 O ATOM 61 CB THR A 8 11.162 4.268 1.120 1.00 0.00 C ATOM 62 OG1 THR A 8 12.016 4.123 2.247 1.00 0.00 O ATOM 63 CG2 THR A 8 10.549 5.668 1.118 1.00 0.00 C ATOM 0 H THR A 8 9.274 4.233 -0.524 1.00 0.00 H new ATOM 0 HA THR A 8 10.501 2.226 1.168 1.00 0.00 H new ATOM 0 HB THR A 8 11.739 4.128 0.206 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.730 4.793 2.205 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.343 6.413 1.070 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.896 5.778 0.252 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.970 5.813 2.030 1.00 0.00 H new ATOM 71 N ASN A 9 8.123 4.064 2.380 1.00 0.00 N ATOM 72 CA ASN A 9 7.269 4.280 3.581 1.00 0.00 C ATOM 73 C ASN A 9 5.837 3.834 3.263 1.00 0.00 C ATOM 74 O ASN A 9 5.513 3.570 2.122 1.00 0.00 O ATOM 75 CB ASN A 9 7.269 5.765 3.947 1.00 0.00 C ATOM 76 CG ASN A 9 8.064 5.977 5.238 1.00 0.00 C ATOM 77 OD1 ASN A 9 7.493 6.181 6.291 1.00 0.00 O ATOM 78 ND2 ASN A 9 9.368 5.936 5.199 1.00 0.00 N ATOM 0 H ASN A 9 7.761 4.469 1.516 1.00 0.00 H new ATOM 0 HA ASN A 9 7.659 3.701 4.418 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.708 6.349 3.138 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.246 6.118 4.076 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.908 6.075 6.053 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.847 5.765 4.315 1.00 0.00 H new ATOM 85 N PRO A 10 5.024 3.764 4.284 1.00 0.00 N ATOM 86 CA PRO A 10 3.614 3.354 4.149 1.00 0.00 C ATOM 87 C PRO A 10 2.761 4.502 3.601 1.00 0.00 C ATOM 88 O PRO A 10 1.741 4.288 2.981 1.00 0.00 O ATOM 89 CB PRO A 10 3.200 3.020 5.582 1.00 0.00 C ATOM 90 CG PRO A 10 4.182 3.773 6.511 1.00 0.00 C ATOM 91 CD PRO A 10 5.432 4.087 5.667 1.00 0.00 C ATOM 0 HA PRO A 10 3.482 2.521 3.458 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.172 3.330 5.771 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.246 1.945 5.758 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.731 4.690 6.891 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.442 3.163 7.376 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.725 5.133 5.762 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.286 3.487 5.981 1.00 0.00 H new ATOM 99 N LYS A 11 3.166 5.715 3.841 1.00 0.00 N ATOM 100 CA LYS A 11 2.379 6.885 3.352 1.00 0.00 C ATOM 101 C LYS A 11 2.080 6.746 1.856 1.00 0.00 C ATOM 102 O LYS A 11 1.176 7.371 1.337 1.00 0.00 O ATOM 103 CB LYS A 11 3.181 8.169 3.584 1.00 0.00 C ATOM 104 CG LYS A 11 2.682 8.863 4.852 1.00 0.00 C ATOM 105 CD LYS A 11 3.879 9.376 5.657 1.00 0.00 C ATOM 106 CE LYS A 11 3.382 10.136 6.889 1.00 0.00 C ATOM 107 NZ LYS A 11 2.935 11.499 6.487 1.00 0.00 N ATOM 0 H LYS A 11 4.013 5.951 4.358 1.00 0.00 H new ATOM 0 HA LYS A 11 1.437 6.925 3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.241 7.935 3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.076 8.835 2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.024 9.692 4.591 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.096 8.168 5.454 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.509 8.541 5.962 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.493 10.029 5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.559 9.595 7.355 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.178 10.207 7.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.693 12.050 7.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.701 11.977 5.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.098 11.423 5.874 1.00 0.00 H new ATOM 121 N GLN A 12 2.831 5.944 1.152 1.00 0.00 N ATOM 122 CA GLN A 12 2.580 5.790 -0.313 1.00 0.00 C ATOM 123 C GLN A 12 1.504 4.725 -0.553 1.00 0.00 C ATOM 124 O GLN A 12 0.604 4.904 -1.354 1.00 0.00 O ATOM 125 CB GLN A 12 3.874 5.377 -1.016 1.00 0.00 C ATOM 126 CG GLN A 12 4.358 6.525 -1.905 1.00 0.00 C ATOM 127 CD GLN A 12 5.861 6.385 -2.150 1.00 0.00 C ATOM 128 OE1 GLN A 12 6.280 5.677 -3.043 1.00 0.00 O ATOM 129 NE2 GLN A 12 6.697 7.035 -1.386 1.00 0.00 N ATOM 0 H GLN A 12 3.604 5.391 1.523 1.00 0.00 H new ATOM 0 HA GLN A 12 2.235 6.742 -0.715 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.637 5.126 -0.279 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.705 4.483 -1.617 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.822 6.514 -2.854 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.144 7.482 -1.429 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.345 7.630 -0.636 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.702 6.948 -1.540 1.00 0.00 H new ATOM 138 N CYS A 13 1.584 3.620 0.135 1.00 0.00 N ATOM 139 CA CYS A 13 0.564 2.551 -0.055 1.00 0.00 C ATOM 140 C CYS A 13 -0.708 2.910 0.720 1.00 0.00 C ATOM 141 O CYS A 13 -1.735 2.276 0.577 1.00 0.00 O ATOM 142 CB CYS A 13 1.117 1.221 0.464 1.00 0.00 C ATOM 143 SG CYS A 13 -0.070 -0.101 0.122 1.00 0.00 S ATOM 0 H CYS A 13 2.311 3.411 0.820 1.00 0.00 H new ATOM 0 HA CYS A 13 0.329 2.460 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.071 1.000 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.305 1.287 1.536 1.00 0.00 H new ATOM 148 N TYR A 14 -0.648 3.927 1.540 1.00 0.00 N ATOM 149 CA TYR A 14 -1.841 4.329 2.323 1.00 0.00 C ATOM 150 C TYR A 14 -2.897 4.922 1.382 1.00 0.00 C ATOM 151 O TYR A 14 -4.026 4.473 1.367 1.00 0.00 O ATOM 152 CB TYR A 14 -1.422 5.360 3.371 1.00 0.00 C ATOM 153 CG TYR A 14 -1.278 4.688 4.714 1.00 0.00 C ATOM 154 CD1 TYR A 14 -0.880 3.347 4.786 1.00 0.00 C ATOM 155 CD2 TYR A 14 -1.534 5.406 5.888 1.00 0.00 C ATOM 156 CE1 TYR A 14 -0.741 2.723 6.031 1.00 0.00 C ATOM 157 CE2 TYR A 14 -1.393 4.782 7.134 1.00 0.00 C ATOM 158 CZ TYR A 14 -0.997 3.442 7.206 1.00 0.00 C ATOM 159 OH TYR A 14 -0.860 2.829 8.433 1.00 0.00 O ATOM 0 H TYR A 14 0.184 4.496 1.698 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.270 3.461 2.824 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.479 5.824 3.082 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.164 6.156 3.429 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.680 2.794 3.880 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.840 6.440 5.833 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.437 1.688 6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.590 5.336 8.040 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.074 3.469 9.144 1.00 0.00 H new ATOM 169 N PRO A 15 -2.495 5.901 0.610 1.00 0.00 N ATOM 170 CA PRO A 15 -3.386 6.555 -0.360 1.00 0.00 C ATOM 171 C PRO A 15 -3.623 5.667 -1.588 1.00 0.00 C ATOM 172 O PRO A 15 -4.739 5.524 -2.048 1.00 0.00 O ATOM 173 CB PRO A 15 -2.645 7.845 -0.724 1.00 0.00 C ATOM 174 CG PRO A 15 -1.161 7.643 -0.338 1.00 0.00 C ATOM 175 CD PRO A 15 -1.119 6.445 0.630 1.00 0.00 C ATOM 0 HA PRO A 15 -4.380 6.748 0.043 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.740 8.056 -1.789 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.069 8.696 -0.191 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.553 7.449 -1.222 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.758 8.538 0.135 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.393 5.699 0.306 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.830 6.756 1.634 1.00 0.00 H new ATOM 183 N HIS A 16 -2.598 5.064 -2.116 1.00 0.00 N ATOM 184 CA HIS A 16 -2.791 4.185 -3.302 1.00 0.00 C ATOM 185 C HIS A 16 -3.887 3.165 -2.989 1.00 0.00 C ATOM 186 O HIS A 16 -4.734 2.876 -3.810 1.00 0.00 O ATOM 187 CB HIS A 16 -1.485 3.452 -3.622 1.00 0.00 C ATOM 188 CG HIS A 16 -1.657 2.653 -4.886 1.00 0.00 C ATOM 189 ND1 HIS A 16 -2.077 3.232 -6.073 1.00 0.00 N ATOM 190 CD2 HIS A 16 -1.476 1.321 -5.162 1.00 0.00 C ATOM 191 CE1 HIS A 16 -2.135 2.258 -7.001 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.779 1.073 -6.497 1.00 0.00 N ATOM 0 H HIS A 16 -1.638 5.140 -1.780 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.080 4.788 -4.163 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.672 4.169 -3.740 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.213 2.794 -2.797 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.148 0.578 -4.450 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.433 2.415 -8.027 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.738 0.179 -6.986 1.00 0.00 H new ATOM 200 N CYS A 17 -3.881 2.622 -1.801 1.00 0.00 N ATOM 201 CA CYS A 17 -4.924 1.626 -1.433 1.00 0.00 C ATOM 202 C CYS A 17 -6.242 2.351 -1.145 1.00 0.00 C ATOM 203 O CYS A 17 -7.314 1.820 -1.359 1.00 0.00 O ATOM 204 CB CYS A 17 -4.477 0.860 -0.186 1.00 0.00 C ATOM 205 SG CYS A 17 -3.191 -0.331 -0.643 1.00 0.00 S ATOM 0 H CYS A 17 -3.199 2.826 -1.071 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.068 0.927 -2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.096 1.554 0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.326 0.342 0.260 1.00 0.00 H new ATOM 210 N LYS A 18 -6.171 3.562 -0.662 1.00 0.00 N ATOM 211 CA LYS A 18 -7.417 4.322 -0.361 1.00 0.00 C ATOM 212 C LYS A 18 -8.352 4.280 -1.573 1.00 0.00 C ATOM 213 O LYS A 18 -9.546 4.478 -1.453 1.00 0.00 O ATOM 214 CB LYS A 18 -7.060 5.777 -0.045 1.00 0.00 C ATOM 215 CG LYS A 18 -8.329 6.551 0.325 1.00 0.00 C ATOM 216 CD LYS A 18 -8.160 8.023 -0.065 1.00 0.00 C ATOM 217 CE LYS A 18 -8.236 8.899 1.188 1.00 0.00 C ATOM 218 NZ LYS A 18 -7.111 8.559 2.104 1.00 0.00 N ATOM 0 H LYS A 18 -5.302 4.058 -0.463 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.917 3.872 0.497 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.346 5.816 0.778 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.579 6.239 -0.907 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.191 6.124 -0.188 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.521 6.467 1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.203 8.169 -0.566 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.937 8.314 -0.772 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.187 9.952 0.911 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.189 8.746 1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.898 9.377 2.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.380 7.749 2.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.269 8.314 1.544 1.00 0.00 H new ATOM 232 N LYS A 19 -7.822 4.031 -2.740 1.00 0.00 N ATOM 233 CA LYS A 19 -8.685 3.985 -3.954 1.00 0.00 C ATOM 234 C LYS A 19 -8.672 2.576 -4.556 1.00 0.00 C ATOM 235 O LYS A 19 -9.640 2.139 -5.145 1.00 0.00 O ATOM 236 CB LYS A 19 -8.161 4.985 -4.989 1.00 0.00 C ATOM 237 CG LYS A 19 -8.046 6.371 -4.350 1.00 0.00 C ATOM 238 CD LYS A 19 -7.283 7.307 -5.289 1.00 0.00 C ATOM 239 CE LYS A 19 -8.253 8.324 -5.895 1.00 0.00 C ATOM 240 NZ LYS A 19 -7.566 9.638 -6.044 1.00 0.00 N ATOM 0 H LYS A 19 -6.830 3.858 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.706 4.244 -3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.188 4.663 -5.361 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.833 5.023 -5.846 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.039 6.773 -4.147 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.530 6.300 -3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.493 7.823 -4.743 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.801 6.732 -6.080 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.605 7.973 -6.865 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.130 8.431 -5.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.225 10.329 -6.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.251 9.973 -5.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.742 9.530 -6.669 1.00 0.00 H new ATOM 254 N GLU A 20 -7.588 1.864 -4.418 1.00 0.00 N ATOM 255 CA GLU A 20 -7.526 0.490 -4.990 1.00 0.00 C ATOM 256 C GLU A 20 -8.628 -0.369 -4.368 1.00 0.00 C ATOM 257 O GLU A 20 -9.395 -1.009 -5.060 1.00 0.00 O ATOM 258 CB GLU A 20 -6.161 -0.131 -4.690 1.00 0.00 C ATOM 259 CG GLU A 20 -5.104 0.488 -5.605 1.00 0.00 C ATOM 260 CD GLU A 20 -5.488 0.250 -7.066 1.00 0.00 C ATOM 261 OE1 GLU A 20 -5.936 -0.844 -7.370 1.00 0.00 O ATOM 262 OE2 GLU A 20 -5.329 1.165 -7.856 1.00 0.00 O ATOM 0 H GLU A 20 -6.744 2.173 -3.935 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.669 0.540 -6.069 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.896 0.036 -3.646 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.200 -1.210 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.021 1.557 -5.410 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.128 0.049 -5.399 1.00 0.00 H new ATOM 269 N THR A 21 -8.716 -0.384 -3.066 1.00 0.00 N ATOM 270 CA THR A 21 -9.773 -1.198 -2.401 1.00 0.00 C ATOM 271 C THR A 21 -10.739 -0.270 -1.661 1.00 0.00 C ATOM 272 O THR A 21 -11.650 -0.714 -0.992 1.00 0.00 O ATOM 273 CB THR A 21 -9.133 -2.163 -1.400 1.00 0.00 C ATOM 274 OG1 THR A 21 -10.081 -2.487 -0.392 1.00 0.00 O ATOM 275 CG2 THR A 21 -7.910 -1.510 -0.754 1.00 0.00 C ATOM 0 H THR A 21 -8.103 0.131 -2.435 1.00 0.00 H new ATOM 0 HA THR A 21 -10.315 -1.768 -3.156 1.00 0.00 H new ATOM 0 HB THR A 21 -8.821 -3.068 -1.921 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.987 -2.354 -0.740 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.460 -2.203 -0.043 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.182 -1.258 -1.525 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.215 -0.603 -0.233 1.00 0.00 H new ATOM 283 N GLY A 22 -10.543 1.016 -1.769 1.00 0.00 N ATOM 284 CA GLY A 22 -11.442 1.967 -1.067 1.00 0.00 C ATOM 285 C GLY A 22 -10.947 2.181 0.365 1.00 0.00 C ATOM 286 O GLY A 22 -11.296 3.146 1.015 1.00 0.00 O ATOM 0 H GLY A 22 -9.797 1.447 -2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.469 2.918 -1.599 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.461 1.579 -1.056 1.00 0.00 H new ATOM 290 N TYR A 23 -10.128 1.290 0.861 1.00 0.00 N ATOM 291 CA TYR A 23 -9.606 1.447 2.246 1.00 0.00 C ATOM 292 C TYR A 23 -8.114 1.798 2.187 1.00 0.00 C ATOM 293 O TYR A 23 -7.350 1.115 1.533 1.00 0.00 O ATOM 294 CB TYR A 23 -9.779 0.132 3.010 1.00 0.00 C ATOM 295 CG TYR A 23 -11.234 -0.271 3.015 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.760 -1.010 1.949 1.00 0.00 C ATOM 297 CD2 TYR A 23 -12.057 0.091 4.089 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.108 -1.387 1.956 1.00 0.00 C ATOM 299 CE2 TYR A 23 -13.405 -0.286 4.096 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.930 -1.025 3.029 1.00 0.00 C ATOM 301 OH TYR A 23 -15.259 -1.398 3.036 1.00 0.00 O ATOM 0 H TYR A 23 -9.800 0.461 0.365 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.155 2.241 2.753 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.178 -0.650 2.546 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.420 0.246 4.033 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.126 -1.289 1.121 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.651 0.661 4.912 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.514 -1.957 1.133 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -14.040 -0.007 4.924 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.687 -1.068 3.853 1.00 0.00 H new ATOM 311 N PRO A 24 -7.738 2.846 2.876 1.00 0.00 N ATOM 312 CA PRO A 24 -6.337 3.297 2.920 1.00 0.00 C ATOM 313 C PRO A 24 -5.532 2.410 3.873 1.00 0.00 C ATOM 314 O PRO A 24 -4.317 2.439 3.892 1.00 0.00 O ATOM 315 CB PRO A 24 -6.434 4.729 3.453 1.00 0.00 C ATOM 316 CG PRO A 24 -7.783 4.821 4.207 1.00 0.00 C ATOM 317 CD PRO A 24 -8.664 3.677 3.674 1.00 0.00 C ATOM 0 HA PRO A 24 -5.835 3.246 1.954 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.600 4.954 4.118 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.394 5.451 2.637 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.633 4.726 5.282 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.257 5.787 4.036 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.110 3.106 4.488 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.484 4.057 3.064 1.00 0.00 H new ATOM 325 N ASN A 25 -6.206 1.620 4.664 1.00 0.00 N ATOM 326 CA ASN A 25 -5.494 0.726 5.616 1.00 0.00 C ATOM 327 C ASN A 25 -4.658 -0.293 4.837 1.00 0.00 C ATOM 328 O ASN A 25 -5.109 -1.381 4.538 1.00 0.00 O ATOM 329 CB ASN A 25 -6.518 -0.011 6.483 1.00 0.00 C ATOM 330 CG ASN A 25 -5.810 -0.670 7.668 1.00 0.00 C ATOM 331 OD1 ASN A 25 -4.627 -0.475 7.869 1.00 0.00 O ATOM 332 ND2 ASN A 25 -6.488 -1.448 8.466 1.00 0.00 N ATOM 0 H ASN A 25 -7.224 1.556 4.690 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.838 1.321 6.251 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.275 0.687 6.841 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.035 -0.766 5.890 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.026 -1.893 9.259 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.481 -1.611 8.297 1.00 0.00 H new ATOM 339 N ALA A 26 -3.443 0.050 4.506 1.00 0.00 N ATOM 340 CA ALA A 26 -2.582 -0.901 3.747 1.00 0.00 C ATOM 341 C ALA A 26 -1.213 -1.002 4.430 1.00 0.00 C ATOM 342 O ALA A 26 -1.039 -0.579 5.555 1.00 0.00 O ATOM 343 CB ALA A 26 -2.404 -0.395 2.315 1.00 0.00 C ATOM 0 H ALA A 26 -3.010 0.946 4.728 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.052 -1.884 3.727 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.774 -1.090 1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.378 -0.321 1.831 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.932 0.588 2.332 1.00 0.00 H new ATOM 349 N LYS A 27 -0.241 -1.559 3.759 1.00 0.00 N ATOM 350 CA LYS A 27 1.112 -1.684 4.375 1.00 0.00 C ATOM 351 C LYS A 27 2.173 -1.721 3.275 1.00 0.00 C ATOM 352 O LYS A 27 1.923 -2.166 2.171 1.00 0.00 O ATOM 353 CB LYS A 27 1.188 -2.980 5.184 1.00 0.00 C ATOM 354 CG LYS A 27 0.464 -2.798 6.519 1.00 0.00 C ATOM 355 CD LYS A 27 0.562 -4.090 7.335 1.00 0.00 C ATOM 356 CE LYS A 27 1.955 -4.203 7.956 1.00 0.00 C ATOM 357 NZ LYS A 27 2.088 -5.520 8.641 1.00 0.00 N ATOM 0 H LYS A 27 -0.325 -1.932 2.813 1.00 0.00 H new ATOM 0 HA LYS A 27 1.289 -0.830 5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.736 -3.797 4.623 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.229 -3.251 5.358 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.906 -1.971 7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.582 -2.543 6.346 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.197 -4.096 8.117 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.367 -4.951 6.696 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.718 -4.104 7.184 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.114 -3.393 8.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.035 -5.597 9.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.368 -5.597 9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.953 -6.286 7.950 1.00 0.00 H new ATOM 371 N CYS A 28 3.360 -1.269 3.570 1.00 0.00 N ATOM 372 CA CYS A 28 4.439 -1.292 2.545 1.00 0.00 C ATOM 373 C CYS A 28 5.436 -2.398 2.898 1.00 0.00 C ATOM 374 O CYS A 28 6.384 -2.182 3.627 1.00 0.00 O ATOM 375 CB CYS A 28 5.158 0.059 2.523 1.00 0.00 C ATOM 376 SG CYS A 28 4.398 1.130 1.276 1.00 0.00 S ATOM 0 H CYS A 28 3.629 -0.885 4.476 1.00 0.00 H new ATOM 0 HA CYS A 28 4.008 -1.483 1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.101 0.529 3.505 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.215 -0.084 2.299 1.00 0.00 H new ATOM 381 N MET A 29 5.223 -3.583 2.398 1.00 0.00 N ATOM 382 CA MET A 29 6.151 -4.705 2.714 1.00 0.00 C ATOM 383 C MET A 29 7.462 -4.529 1.947 1.00 0.00 C ATOM 384 O MET A 29 7.498 -4.626 0.739 1.00 0.00 O ATOM 385 CB MET A 29 5.505 -6.030 2.309 1.00 0.00 C ATOM 386 CG MET A 29 5.129 -6.820 3.563 1.00 0.00 C ATOM 387 SD MET A 29 4.549 -8.467 3.085 1.00 0.00 S ATOM 388 CE MET A 29 3.930 -8.970 4.708 1.00 0.00 C ATOM 0 H MET A 29 4.445 -3.824 1.783 1.00 0.00 H new ATOM 0 HA MET A 29 6.357 -4.707 3.784 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.618 -5.844 1.704 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.194 -6.610 1.694 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.991 -6.904 4.225 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.351 -6.295 4.117 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.518 -9.977 4.644 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.747 -8.957 5.429 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.151 -8.279 5.030 1.00 0.00 H new ATOM 398 N ASN A 30 8.537 -4.280 2.644 1.00 0.00 N ATOM 399 CA ASN A 30 9.858 -4.106 1.969 1.00 0.00 C ATOM 400 C ASN A 30 9.684 -3.352 0.645 1.00 0.00 C ATOM 401 O ASN A 30 10.234 -3.730 -0.370 1.00 0.00 O ATOM 402 CB ASN A 30 10.477 -5.480 1.698 1.00 0.00 C ATOM 403 CG ASN A 30 9.643 -6.230 0.659 1.00 0.00 C ATOM 404 OD1 ASN A 30 8.558 -6.691 0.951 1.00 0.00 O ATOM 405 ND2 ASN A 30 10.108 -6.376 -0.553 1.00 0.00 N ATOM 0 H ASN A 30 8.558 -4.189 3.660 1.00 0.00 H new ATOM 0 HA ASN A 30 10.515 -3.528 2.620 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.500 -5.364 1.341 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.526 -6.055 2.622 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.560 -6.877 -1.253 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.019 -5.989 -0.800 1.00 0.00 H new ATOM 412 N ARG A 31 8.930 -2.284 0.651 1.00 0.00 N ATOM 413 CA ARG A 31 8.728 -1.498 -0.603 1.00 0.00 C ATOM 414 C ARG A 31 7.703 -2.194 -1.504 1.00 0.00 C ATOM 415 O ARG A 31 7.854 -2.240 -2.708 1.00 0.00 O ATOM 416 CB ARG A 31 10.059 -1.371 -1.347 1.00 0.00 C ATOM 417 CG ARG A 31 10.323 0.100 -1.678 1.00 0.00 C ATOM 418 CD ARG A 31 11.636 0.543 -1.028 1.00 0.00 C ATOM 419 NE ARG A 31 12.767 -0.228 -1.615 1.00 0.00 N ATOM 420 CZ ARG A 31 13.990 0.209 -1.486 1.00 0.00 C ATOM 421 NH1 ARG A 31 14.625 0.046 -0.357 1.00 0.00 N ATOM 422 NH2 ARG A 31 14.580 0.807 -2.485 1.00 0.00 N ATOM 0 H ARG A 31 8.444 -1.921 1.471 1.00 0.00 H new ATOM 0 HA ARG A 31 8.357 -0.507 -0.344 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.869 -1.768 -0.735 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.033 -1.962 -2.263 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.376 0.237 -2.758 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.500 0.718 -1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.790 1.611 -1.185 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.593 0.382 0.049 1.00 0.00 H new ATOM 0 HE ARG A 31 12.586 -1.097 -2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.165 -0.423 0.424 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.581 0.387 -0.256 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.085 0.933 -3.368 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.536 1.148 -2.383 1.00 0.00 H new ATOM 436 N LYS A 32 6.654 -2.721 -0.934 1.00 0.00 N ATOM 437 CA LYS A 32 5.615 -3.396 -1.763 1.00 0.00 C ATOM 438 C LYS A 32 4.232 -3.025 -1.227 1.00 0.00 C ATOM 439 O LYS A 32 3.770 -3.568 -0.242 1.00 0.00 O ATOM 440 CB LYS A 32 5.798 -4.915 -1.700 1.00 0.00 C ATOM 441 CG LYS A 32 6.110 -5.451 -3.098 1.00 0.00 C ATOM 442 CD LYS A 32 7.442 -6.203 -3.069 1.00 0.00 C ATOM 443 CE LYS A 32 7.182 -7.709 -3.103 1.00 0.00 C ATOM 444 NZ LYS A 32 7.283 -8.199 -4.506 1.00 0.00 N ATOM 0 H LYS A 32 6.471 -2.713 0.069 1.00 0.00 H new ATOM 0 HA LYS A 32 5.711 -3.072 -2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.607 -5.166 -1.014 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.894 -5.385 -1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.312 -6.115 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.160 -4.629 -3.812 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.055 -5.910 -3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.000 -5.940 -2.170 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.904 -8.228 -2.472 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.193 -7.927 -2.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.106 -9.224 -4.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.578 -7.712 -5.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.236 -8.004 -4.874 1.00 0.00 H new ATOM 458 N CYS A 33 3.571 -2.096 -1.860 1.00 0.00 N ATOM 459 CA CYS A 33 2.223 -1.679 -1.381 1.00 0.00 C ATOM 460 C CYS A 33 1.276 -2.881 -1.376 1.00 0.00 C ATOM 461 O CYS A 33 1.174 -3.612 -2.342 1.00 0.00 O ATOM 462 CB CYS A 33 1.667 -0.596 -2.308 1.00 0.00 C ATOM 463 SG CYS A 33 -0.064 -0.269 -1.891 1.00 0.00 S ATOM 0 H CYS A 33 3.907 -1.607 -2.690 1.00 0.00 H new ATOM 0 HA CYS A 33 2.308 -1.287 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.254 0.317 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.747 -0.916 -3.347 1.00 0.00 H new ATOM 468 N LYS A 34 0.576 -3.082 -0.293 1.00 0.00 N ATOM 469 CA LYS A 34 -0.378 -4.224 -0.211 1.00 0.00 C ATOM 470 C LYS A 34 -1.634 -3.758 0.526 1.00 0.00 C ATOM 471 O LYS A 34 -1.606 -3.481 1.709 1.00 0.00 O ATOM 472 CB LYS A 34 0.270 -5.380 0.553 1.00 0.00 C ATOM 473 CG LYS A 34 -0.589 -6.638 0.399 1.00 0.00 C ATOM 474 CD LYS A 34 -0.795 -7.286 1.769 1.00 0.00 C ATOM 475 CE LYS A 34 -1.062 -8.782 1.591 1.00 0.00 C ATOM 476 NZ LYS A 34 -2.531 -9.017 1.513 1.00 0.00 N ATOM 0 H LYS A 34 0.624 -2.500 0.544 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.640 -4.565 -1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.275 -5.564 0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.371 -5.122 1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.552 -6.382 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.105 -7.341 -0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.087 -7.135 2.391 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.632 -6.815 2.284 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.576 -9.144 0.685 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.637 -9.340 2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.715 -9.888 0.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.919 -9.114 2.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.986 -8.213 1.036 1.00 0.00 H new ATOM 490 N CYS A 35 -2.735 -3.654 -0.167 1.00 0.00 N ATOM 491 CA CYS A 35 -3.987 -3.187 0.490 1.00 0.00 C ATOM 492 C CYS A 35 -4.590 -4.313 1.331 1.00 0.00 C ATOM 493 O CYS A 35 -4.205 -5.461 1.222 1.00 0.00 O ATOM 494 CB CYS A 35 -4.989 -2.755 -0.577 1.00 0.00 C ATOM 495 SG CYS A 35 -4.159 -1.689 -1.781 1.00 0.00 S ATOM 0 H CYS A 35 -2.821 -3.872 -1.160 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.756 -2.343 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.406 -3.630 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.821 -2.223 -0.116 1.00 0.00 H new ATOM 500 N PHE A 36 -5.528 -3.987 2.178 1.00 0.00 N ATOM 501 CA PHE A 36 -6.156 -5.029 3.038 1.00 0.00 C ATOM 502 C PHE A 36 -7.681 -4.959 2.924 1.00 0.00 C ATOM 503 O PHE A 36 -8.384 -4.966 3.915 1.00 0.00 O ATOM 504 CB PHE A 36 -5.751 -4.779 4.488 1.00 0.00 C ATOM 505 CG PHE A 36 -4.365 -5.323 4.723 1.00 0.00 C ATOM 506 CD1 PHE A 36 -4.026 -6.599 4.255 1.00 0.00 C ATOM 507 CD2 PHE A 36 -3.417 -4.555 5.408 1.00 0.00 C ATOM 508 CE1 PHE A 36 -2.739 -7.104 4.473 1.00 0.00 C ATOM 509 CE2 PHE A 36 -2.131 -5.060 5.626 1.00 0.00 C ATOM 510 CZ PHE A 36 -1.792 -6.334 5.158 1.00 0.00 C ATOM 0 H PHE A 36 -5.887 -3.042 2.311 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.821 -6.014 2.714 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.776 -3.711 4.705 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.461 -5.258 5.163 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.757 -7.193 3.726 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.679 -3.571 5.769 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.477 -8.088 4.113 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.400 -4.467 6.155 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.799 -6.724 5.325 1.00 0.00 H new