USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 255 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 22 LYS NZ :NH3+ -106:sc= 1.07 (180deg=0.0707) USER MOD Set 1.2: A 24 GLN : amide:sc= -4.16! K(o=-5!,f=0.81) USER MOD Set 1.3: A 36 LYS NZ :NH3+ -156:sc= -1.96 (180deg=-0.771) USER MOD Set 2.1: A 4 ASN : amide:sc= -2.71 K(o=-2.7,f=-0.74) USER MOD Set 2.2: A 7 SER OG : rot 140:sc= -0.0169 USER MOD Single : A 2 HIS : no HE2:sc= -0.604 K(o=-0.6,f=-1.5) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 79:sc= -0.022! USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0466) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= 0.793 (180deg=0.532) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 -7.764 -5.735 0.399 1.00 0.00 N ATOM 16 CA HIS A 2 -6.408 -5.685 0.938 1.00 0.00 C ATOM 17 C HIS A 2 -5.421 -6.392 0.010 1.00 0.00 C ATOM 18 O HIS A 2 -5.246 -7.609 0.084 1.00 0.00 O ATOM 19 CB HIS A 2 -6.369 -6.316 2.335 1.00 0.00 C ATOM 20 CG HIS A 2 -4.985 -6.580 2.845 1.00 0.00 C ATOM 21 ND1 HIS A 2 -4.525 -7.844 3.151 1.00 0.00 N ATOM 22 CD2 HIS A 2 -3.956 -5.736 3.102 1.00 0.00 C ATOM 23 CE1 HIS A 2 -3.276 -7.767 3.573 1.00 0.00 C ATOM 24 NE2 HIS A 2 -2.908 -6.499 3.553 1.00 0.00 N ATOM 0 HA HIS A 2 -6.112 -4.639 1.013 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -6.884 -5.657 3.035 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -6.923 -7.255 2.314 1.00 0.00 H new ATOM 0 HD1 HIS A 2 -5.066 -8.705 3.065 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -3.960 -4.663 2.976 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -2.661 -8.599 3.882 1.00 0.00 H new ATOM 33 N TYR A 3 -4.774 -5.621 -0.858 1.00 0.00 N ATOM 34 CA TYR A 3 -3.801 -6.166 -1.791 1.00 0.00 C ATOM 35 C TYR A 3 -2.598 -6.729 -1.045 1.00 0.00 C ATOM 36 O TYR A 3 -2.368 -6.393 0.117 1.00 0.00 O ATOM 37 CB TYR A 3 -3.348 -5.076 -2.760 1.00 0.00 C ATOM 38 CG TYR A 3 -2.730 -5.612 -4.025 1.00 0.00 C ATOM 39 CD1 TYR A 3 -3.518 -5.913 -5.126 1.00 0.00 C ATOM 40 CD2 TYR A 3 -1.361 -5.820 -4.119 1.00 0.00 C ATOM 41 CE1 TYR A 3 -2.960 -6.406 -6.286 1.00 0.00 C ATOM 42 CE2 TYR A 3 -0.794 -6.312 -5.276 1.00 0.00 C ATOM 43 CZ TYR A 3 -1.597 -6.604 -6.358 1.00 0.00 C ATOM 44 OH TYR A 3 -1.037 -7.096 -7.514 1.00 0.00 O ATOM 0 H TYR A 3 -4.909 -4.613 -0.933 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.271 -6.975 -2.350 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.204 -4.453 -3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.626 -4.432 -2.258 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.586 -5.759 -5.074 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.730 -5.593 -3.273 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.587 -6.636 -7.135 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.273 -6.468 -5.334 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.067 -7.175 -7.400 1.00 0.00 H new ATOM 54 N ASN A 4 -1.828 -7.579 -1.717 1.00 0.00 N ATOM 55 CA ASN A 4 -0.646 -8.171 -1.108 1.00 0.00 C ATOM 56 C ASN A 4 0.344 -7.079 -0.711 1.00 0.00 C ATOM 57 O ASN A 4 1.082 -6.550 -1.543 1.00 0.00 O ATOM 58 CB ASN A 4 -0.006 -9.192 -2.062 1.00 0.00 C ATOM 59 CG ASN A 4 1.512 -9.173 -2.044 1.00 0.00 C ATOM 60 OD1 ASN A 4 2.147 -8.473 -2.833 1.00 0.00 O ATOM 61 ND2 ASN A 4 2.102 -9.953 -1.148 1.00 0.00 N ATOM 0 H ASN A 4 -2.001 -7.871 -2.679 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.940 -8.703 -0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.352 -10.191 -1.796 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.351 -8.995 -3.077 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.120 -9.989 -1.094 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.538 -10.517 -0.513 1.00 0.00 H new ATOM 68 N CYS A 5 0.337 -6.739 0.572 1.00 0.00 N ATOM 69 CA CYS A 5 1.218 -5.710 1.104 1.00 0.00 C ATOM 70 C CYS A 5 1.934 -6.230 2.343 1.00 0.00 C ATOM 71 O CYS A 5 3.069 -6.700 2.264 1.00 0.00 O ATOM 72 CB CYS A 5 0.421 -4.448 1.441 1.00 0.00 C ATOM 73 SG CYS A 5 1.068 -2.930 0.670 1.00 0.00 S ATOM 0 H CYS A 5 -0.275 -7.166 1.267 1.00 0.00 H new ATOM 0 HA CYS A 5 1.961 -5.457 0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.613 -4.590 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.410 -4.317 2.523 1.00 0.00 H new ATOM 78 N VAL A 6 1.252 -6.164 3.485 1.00 0.00 N ATOM 79 CA VAL A 6 1.808 -6.649 4.742 1.00 0.00 C ATOM 80 C VAL A 6 2.262 -8.102 4.607 1.00 0.00 C ATOM 81 O VAL A 6 3.003 -8.615 5.447 1.00 0.00 O ATOM 82 CB VAL A 6 0.782 -6.536 5.889 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.355 -7.528 5.699 1.00 0.00 C ATOM 84 CG2 VAL A 6 1.459 -6.739 7.235 1.00 0.00 C ATOM 0 H VAL A 6 0.311 -5.778 3.563 1.00 0.00 H new ATOM 0 HA VAL A 6 2.668 -6.024 4.980 1.00 0.00 H new ATOM 0 HB VAL A 6 0.358 -5.532 5.869 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.065 -7.429 6.520 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.861 -7.325 4.755 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.045 -8.542 5.686 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.719 -6.656 8.031 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.916 -7.728 7.267 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.228 -5.979 7.374 1.00 0.00 H new ATOM 94 N SER A 7 1.804 -8.753 3.538 1.00 0.00 N ATOM 95 CA SER A 7 2.141 -10.145 3.263 1.00 0.00 C ATOM 96 C SER A 7 3.630 -10.413 3.473 1.00 0.00 C ATOM 97 O SER A 7 4.009 -11.393 4.115 1.00 0.00 O ATOM 98 CB SER A 7 1.747 -10.502 1.830 1.00 0.00 C ATOM 99 OG SER A 7 2.646 -11.445 1.271 1.00 0.00 O ATOM 0 H SER A 7 1.191 -8.330 2.841 1.00 0.00 H new ATOM 0 HA SER A 7 1.585 -10.769 3.963 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.736 -10.909 1.819 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.735 -9.600 1.218 1.00 0.00 H new ATOM 0 HG SER A 7 2.145 -12.102 0.743 1.00 0.00 H new ATOM 105 N SER A 8 4.469 -9.537 2.927 1.00 0.00 N ATOM 106 CA SER A 8 5.915 -9.686 3.055 1.00 0.00 C ATOM 107 C SER A 8 6.513 -8.553 3.884 1.00 0.00 C ATOM 108 O SER A 8 7.714 -8.537 4.152 1.00 0.00 O ATOM 109 CB SER A 8 6.571 -9.723 1.673 1.00 0.00 C ATOM 110 OG SER A 8 5.973 -8.783 0.798 1.00 0.00 O ATOM 0 H SER A 8 4.174 -8.719 2.394 1.00 0.00 H new ATOM 0 HA SER A 8 6.110 -10.627 3.569 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.636 -9.510 1.767 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.482 -10.724 1.252 1.00 0.00 H new ATOM 0 HG SER A 8 6.412 -8.826 -0.077 1.00 0.00 H new ATOM 116 N GLY A 9 5.668 -7.609 4.288 1.00 0.00 N ATOM 117 CA GLY A 9 6.135 -6.488 5.083 1.00 0.00 C ATOM 118 C GLY A 9 5.795 -5.149 4.459 1.00 0.00 C ATOM 119 O GLY A 9 6.591 -4.211 4.516 1.00 0.00 O ATOM 0 H GLY A 9 4.670 -7.601 4.079 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.693 -6.544 6.078 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.215 -6.562 5.209 1.00 0.00 H new ATOM 123 N GLY A 10 4.610 -5.058 3.866 1.00 0.00 N ATOM 124 CA GLY A 10 4.186 -3.820 3.239 1.00 0.00 C ATOM 125 C GLY A 10 3.195 -3.053 4.091 1.00 0.00 C ATOM 126 O GLY A 10 2.694 -3.571 5.090 1.00 0.00 O ATOM 0 H GLY A 10 3.935 -5.820 3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.058 -3.195 3.049 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.735 -4.041 2.272 1.00 0.00 H new ATOM 130 N GLN A 11 2.910 -1.817 3.696 1.00 0.00 N ATOM 131 CA GLN A 11 1.970 -0.978 4.430 1.00 0.00 C ATOM 132 C GLN A 11 1.269 0.001 3.495 1.00 0.00 C ATOM 133 O GLN A 11 1.864 0.497 2.539 1.00 0.00 O ATOM 134 CB GLN A 11 2.691 -0.212 5.540 1.00 0.00 C ATOM 135 CG GLN A 11 2.022 -0.341 6.899 1.00 0.00 C ATOM 136 CD GLN A 11 3.013 -0.276 8.044 1.00 0.00 C ATOM 137 OE1 GLN A 11 3.491 0.799 8.406 1.00 0.00 O ATOM 138 NE2 GLN A 11 3.327 -1.430 8.621 1.00 0.00 N ATOM 0 H GLN A 11 3.316 -1.374 2.872 1.00 0.00 H new ATOM 0 HA GLN A 11 1.218 -1.628 4.878 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.717 -0.574 5.613 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.743 0.842 5.268 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.286 0.455 7.015 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.480 -1.286 6.945 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.906 -2.298 8.288 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.989 -1.449 9.397 1.00 0.00 H new ATOM 147 N CYS A 12 0.000 0.277 3.781 1.00 0.00 N ATOM 148 CA CYS A 12 -0.784 1.199 2.969 1.00 0.00 C ATOM 149 C CYS A 12 -0.706 2.617 3.523 1.00 0.00 C ATOM 150 O CYS A 12 -0.806 2.829 4.732 1.00 0.00 O ATOM 151 CB CYS A 12 -2.240 0.745 2.904 1.00 0.00 C ATOM 152 SG CYS A 12 -2.540 -0.908 3.611 1.00 0.00 S ATOM 0 H CYS A 12 -0.507 -0.125 4.570 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.366 1.199 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.859 1.471 3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.563 0.747 1.863 1.00 0.00 H new ATOM 157 N LEU A 13 -0.524 3.585 2.629 1.00 0.00 N ATOM 158 CA LEU A 13 -0.429 4.986 3.024 1.00 0.00 C ATOM 159 C LEU A 13 -1.338 5.857 2.160 1.00 0.00 C ATOM 160 O LEU A 13 -1.776 5.440 1.088 1.00 0.00 O ATOM 161 CB LEU A 13 1.019 5.470 2.910 1.00 0.00 C ATOM 162 CG LEU A 13 2.044 4.634 3.681 1.00 0.00 C ATOM 163 CD1 LEU A 13 2.911 3.834 2.721 1.00 0.00 C ATOM 164 CD2 LEU A 13 2.906 5.528 4.562 1.00 0.00 C ATOM 0 H LEU A 13 -0.439 3.424 1.625 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.754 5.070 4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.300 5.482 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.071 6.499 3.265 1.00 0.00 H new ATOM 0 HG LEU A 13 1.507 3.935 4.322 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.634 3.246 3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.282 3.167 2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.440 4.515 2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.629 4.917 5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.434 6.251 3.940 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.272 6.057 5.274 1.00 0.00 H new ATOM 176 N TYR A 14 -1.617 7.069 2.633 1.00 0.00 N ATOM 177 CA TYR A 14 -2.474 7.998 1.903 1.00 0.00 C ATOM 178 C TYR A 14 -1.700 8.690 0.784 1.00 0.00 C ATOM 179 O TYR A 14 -2.187 8.807 -0.341 1.00 0.00 O ATOM 180 CB TYR A 14 -3.057 9.046 2.855 1.00 0.00 C ATOM 181 CG TYR A 14 -4.158 8.515 3.746 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.436 8.296 3.248 1.00 0.00 C ATOM 183 CD2 TYR A 14 -3.919 8.234 5.086 1.00 0.00 C ATOM 184 CE1 TYR A 14 -6.445 7.811 4.059 1.00 0.00 C ATOM 185 CE2 TYR A 14 -4.923 7.749 5.903 1.00 0.00 C ATOM 186 CZ TYR A 14 -6.184 7.540 5.384 1.00 0.00 C ATOM 187 OH TYR A 14 -7.185 7.058 6.194 1.00 0.00 O ATOM 0 H TYR A 14 -1.262 7.430 3.518 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.289 7.426 1.459 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.256 9.442 3.479 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.446 9.879 2.269 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.645 8.508 2.210 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.933 8.397 5.495 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.433 7.645 3.656 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.721 7.535 6.942 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.835 6.918 7.099 1.00 0.00 H new ATOM 197 N SER A 15 -0.493 9.149 1.102 1.00 0.00 N ATOM 198 CA SER A 15 0.349 9.833 0.125 1.00 0.00 C ATOM 199 C SER A 15 1.226 8.842 -0.635 1.00 0.00 C ATOM 200 O SER A 15 1.282 7.660 -0.294 1.00 0.00 O ATOM 201 CB SER A 15 1.224 10.878 0.820 1.00 0.00 C ATOM 202 OG SER A 15 0.988 12.173 0.295 1.00 0.00 O ATOM 0 H SER A 15 -0.076 9.060 2.029 1.00 0.00 H new ATOM 0 HA SER A 15 -0.304 10.331 -0.592 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.020 10.874 1.891 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.275 10.618 0.695 1.00 0.00 H new ATOM 0 HG SER A 15 1.558 12.822 0.757 1.00 0.00 H new ATOM 208 N ALA A 16 1.907 9.335 -1.667 1.00 0.00 N ATOM 209 CA ALA A 16 2.785 8.501 -2.483 1.00 0.00 C ATOM 210 C ALA A 16 3.827 7.789 -1.631 1.00 0.00 C ATOM 211 O ALA A 16 4.208 8.270 -0.564 1.00 0.00 O ATOM 212 CB ALA A 16 3.463 9.340 -3.555 1.00 0.00 C ATOM 0 H ALA A 16 1.867 10.312 -1.958 1.00 0.00 H new ATOM 0 HA ALA A 16 2.170 7.740 -2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.115 8.705 -4.156 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.706 9.793 -4.196 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.055 10.124 -3.083 1.00 0.00 H new ATOM 218 N CYS A 17 4.276 6.636 -2.117 1.00 0.00 N ATOM 219 CA CYS A 17 5.277 5.833 -1.418 1.00 0.00 C ATOM 220 C CYS A 17 6.428 6.699 -0.907 1.00 0.00 C ATOM 221 O CYS A 17 7.030 7.454 -1.671 1.00 0.00 O ATOM 222 CB CYS A 17 5.822 4.746 -2.344 1.00 0.00 C ATOM 223 SG CYS A 17 5.816 3.077 -1.616 1.00 0.00 S ATOM 0 H CYS A 17 3.960 6.233 -2.999 1.00 0.00 H new ATOM 0 HA CYS A 17 4.791 5.369 -0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.230 4.733 -3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.843 5.003 -2.627 1.00 0.00 H new ATOM 228 N PRO A 18 6.750 6.603 0.398 1.00 0.00 N ATOM 229 CA PRO A 18 7.825 7.376 1.003 1.00 0.00 C ATOM 230 C PRO A 18 9.175 6.663 0.928 1.00 0.00 C ATOM 231 O PRO A 18 10.009 6.990 0.083 1.00 0.00 O ATOM 232 CB PRO A 18 7.364 7.519 2.453 1.00 0.00 C ATOM 233 CG PRO A 18 6.474 6.341 2.719 1.00 0.00 C ATOM 234 CD PRO A 18 6.091 5.738 1.388 1.00 0.00 C ATOM 0 HA PRO A 18 7.990 8.326 0.494 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.215 7.528 3.134 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.827 8.456 2.602 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.989 5.606 3.337 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.585 6.651 3.267 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.432 4.706 1.305 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.010 5.728 1.251 1.00 0.00 H new ATOM 242 N ILE A 19 9.386 5.693 1.819 1.00 0.00 N ATOM 243 CA ILE A 19 10.635 4.936 1.859 1.00 0.00 C ATOM 244 C ILE A 19 10.938 4.268 0.511 1.00 0.00 C ATOM 245 O ILE A 19 10.262 4.526 -0.486 1.00 0.00 O ATOM 246 CB ILE A 19 10.605 3.887 2.993 1.00 0.00 C ATOM 247 CG1 ILE A 19 12.020 3.613 3.512 1.00 0.00 C ATOM 248 CG2 ILE A 19 9.938 2.597 2.536 1.00 0.00 C ATOM 249 CD1 ILE A 19 12.625 4.780 4.264 1.00 0.00 C ATOM 0 H ILE A 19 8.704 5.413 2.524 1.00 0.00 H new ATOM 0 HA ILE A 19 11.439 5.644 2.063 1.00 0.00 H new ATOM 0 HB ILE A 19 10.011 4.295 3.811 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.996 2.742 4.167 1.00 0.00 H new ATOM 0 HG13 ILE A 19 12.665 3.360 2.670 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.933 1.880 3.357 1.00 0.00 H new ATOM 0 HG22 ILE A 19 8.913 2.806 2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 19 10.490 2.181 1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.627 4.515 4.602 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.682 5.647 3.606 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.003 5.019 5.126 1.00 0.00 H new ATOM 261 N PHE A 20 11.964 3.419 0.483 1.00 0.00 N ATOM 262 CA PHE A 20 12.364 2.729 -0.744 1.00 0.00 C ATOM 263 C PHE A 20 11.341 1.677 -1.179 1.00 0.00 C ATOM 264 O PHE A 20 11.665 0.778 -1.956 1.00 0.00 O ATOM 265 CB PHE A 20 13.735 2.071 -0.559 1.00 0.00 C ATOM 266 CG PHE A 20 13.925 1.427 0.787 1.00 0.00 C ATOM 267 CD1 PHE A 20 13.195 0.305 1.143 1.00 0.00 C ATOM 268 CD2 PHE A 20 14.834 1.947 1.694 1.00 0.00 C ATOM 269 CE1 PHE A 20 13.368 -0.288 2.379 1.00 0.00 C ATOM 270 CE2 PHE A 20 15.012 1.358 2.932 1.00 0.00 C ATOM 271 CZ PHE A 20 14.277 0.239 3.275 1.00 0.00 C ATOM 0 H PHE A 20 12.535 3.192 1.297 1.00 0.00 H new ATOM 0 HA PHE A 20 12.419 3.481 -1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.873 1.317 -1.334 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.511 2.823 -0.704 1.00 0.00 H new ATOM 0 HD1 PHE A 20 12.482 -0.111 0.446 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.410 2.822 1.431 1.00 0.00 H new ATOM 0 HE1 PHE A 20 12.793 -1.163 2.644 1.00 0.00 H new ATOM 0 HE2 PHE A 20 15.725 1.772 3.630 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.413 -0.222 4.242 1.00 0.00 H new ATOM 281 N THR A 21 10.109 1.790 -0.690 1.00 0.00 N ATOM 282 CA THR A 21 9.059 0.844 -1.053 1.00 0.00 C ATOM 283 C THR A 21 8.590 1.084 -2.485 1.00 0.00 C ATOM 284 O THR A 21 9.302 1.693 -3.283 1.00 0.00 O ATOM 285 CB THR A 21 7.853 0.943 -0.100 1.00 0.00 C ATOM 286 OG1 THR A 21 7.794 2.249 0.485 1.00 0.00 O ATOM 287 CG2 THR A 21 7.942 -0.107 0.998 1.00 0.00 C ATOM 0 H THR A 21 9.815 2.523 -0.045 1.00 0.00 H new ATOM 0 HA THR A 21 9.485 -0.156 -0.971 1.00 0.00 H new ATOM 0 HB THR A 21 6.947 0.765 -0.679 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.403 2.878 -0.157 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.079 -0.017 1.658 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.955 -1.101 0.551 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.856 0.044 1.573 1.00 0.00 H new ATOM 295 N LYS A 22 7.392 0.605 -2.811 1.00 0.00 N ATOM 296 CA LYS A 22 6.849 0.778 -4.153 1.00 0.00 C ATOM 297 C LYS A 22 5.334 0.590 -4.170 1.00 0.00 C ATOM 298 O LYS A 22 4.827 -0.490 -3.867 1.00 0.00 O ATOM 299 CB LYS A 22 7.518 -0.204 -5.124 1.00 0.00 C ATOM 300 CG LYS A 22 6.685 -0.531 -6.357 1.00 0.00 C ATOM 301 CD LYS A 22 6.442 0.701 -7.214 1.00 0.00 C ATOM 302 CE LYS A 22 6.311 0.341 -8.686 1.00 0.00 C ATOM 303 NZ LYS A 22 4.904 0.028 -9.060 1.00 0.00 N ATOM 0 H LYS A 22 6.783 0.098 -2.168 1.00 0.00 H new ATOM 0 HA LYS A 22 7.062 1.798 -4.473 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.472 0.214 -5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.738 -1.130 -4.592 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.194 -1.292 -6.949 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.729 -0.954 -6.049 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.535 1.205 -6.880 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.264 1.405 -7.082 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.673 1.169 -9.295 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.945 -0.518 -8.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.800 -0.998 -9.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.265 0.346 -8.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.663 0.518 -9.945 1.00 0.00 H new ATOM 317 N ILE A 23 4.619 1.649 -4.540 1.00 0.00 N ATOM 318 CA ILE A 23 3.165 1.605 -4.615 1.00 0.00 C ATOM 319 C ILE A 23 2.714 0.789 -5.823 1.00 0.00 C ATOM 320 O ILE A 23 3.193 0.995 -6.938 1.00 0.00 O ATOM 321 CB ILE A 23 2.564 3.028 -4.702 1.00 0.00 C ATOM 322 CG1 ILE A 23 1.141 2.985 -5.276 1.00 0.00 C ATOM 323 CG2 ILE A 23 3.455 3.933 -5.544 1.00 0.00 C ATOM 324 CD1 ILE A 23 0.534 4.353 -5.511 1.00 0.00 C ATOM 0 H ILE A 23 5.026 2.550 -4.793 1.00 0.00 H new ATOM 0 HA ILE A 23 2.805 1.129 -3.703 1.00 0.00 H new ATOM 0 HB ILE A 23 2.511 3.438 -3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.156 2.438 -6.219 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.501 2.426 -4.593 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.017 4.930 -5.594 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.444 3.994 -5.090 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.542 3.524 -6.550 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.471 4.240 -5.917 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.485 4.896 -4.567 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.151 4.908 -6.218 1.00 0.00 H new ATOM 336 N GLN A 24 1.791 -0.136 -5.591 1.00 0.00 N ATOM 337 CA GLN A 24 1.272 -0.983 -6.657 1.00 0.00 C ATOM 338 C GLN A 24 -0.197 -0.676 -6.919 1.00 0.00 C ATOM 339 O GLN A 24 -0.553 -0.134 -7.965 1.00 0.00 O ATOM 340 CB GLN A 24 1.437 -2.456 -6.286 1.00 0.00 C ATOM 341 CG GLN A 24 1.961 -3.318 -7.423 1.00 0.00 C ATOM 342 CD GLN A 24 3.302 -2.843 -7.947 1.00 0.00 C ATOM 343 OE1 GLN A 24 3.537 -2.819 -9.154 1.00 0.00 O ATOM 344 NE2 GLN A 24 4.191 -2.461 -7.037 1.00 0.00 N ATOM 0 H GLN A 24 1.386 -0.319 -4.673 1.00 0.00 H new ATOM 0 HA GLN A 24 1.838 -0.778 -7.566 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.119 -2.534 -5.439 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.475 -2.849 -5.958 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.054 -4.348 -7.079 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.237 -3.318 -8.237 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.954 -2.497 -6.046 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.111 -2.131 -7.330 1.00 0.00 H new ATOM 353 N GLY A 25 -1.042 -1.022 -5.954 1.00 0.00 N ATOM 354 CA GLY A 25 -2.464 -0.774 -6.087 1.00 0.00 C ATOM 355 C GLY A 25 -3.020 -0.003 -4.908 1.00 0.00 C ATOM 356 O GLY A 25 -2.389 0.935 -4.419 1.00 0.00 O ATOM 0 H GLY A 25 -0.766 -1.471 -5.081 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.650 -0.216 -7.005 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.990 -1.724 -6.179 1.00 0.00 H new ATOM 360 N THR A 26 -4.199 -0.399 -4.445 1.00 0.00 N ATOM 361 CA THR A 26 -4.833 0.265 -3.314 1.00 0.00 C ATOM 362 C THR A 26 -5.178 -0.731 -2.214 1.00 0.00 C ATOM 363 O THR A 26 -5.504 -1.886 -2.486 1.00 0.00 O ATOM 364 CB THR A 26 -6.110 1.009 -3.742 1.00 0.00 C ATOM 365 OG1 THR A 26 -6.839 0.224 -4.694 1.00 0.00 O ATOM 366 CG2 THR A 26 -5.770 2.362 -4.351 1.00 0.00 C ATOM 0 H THR A 26 -4.734 -1.175 -4.834 1.00 0.00 H new ATOM 0 HA THR A 26 -4.115 0.989 -2.929 1.00 0.00 H new ATOM 0 HB THR A 26 -6.724 1.170 -2.856 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.651 0.704 -4.960 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.689 2.869 -4.646 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.240 2.969 -3.617 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.138 2.218 -5.227 1.00 0.00 H new ATOM 374 N CYS A 27 -5.097 -0.271 -0.972 1.00 0.00 N ATOM 375 CA CYS A 27 -5.392 -1.112 0.182 1.00 0.00 C ATOM 376 C CYS A 27 -6.884 -1.100 0.506 1.00 0.00 C ATOM 377 O CYS A 27 -7.620 -2.013 0.129 1.00 0.00 O ATOM 378 CB CYS A 27 -4.594 -0.634 1.397 1.00 0.00 C ATOM 379 SG CYS A 27 -3.506 -1.901 2.125 1.00 0.00 S ATOM 0 H CYS A 27 -4.828 0.684 -0.737 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.103 -2.134 -0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.988 0.224 1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.290 -0.287 2.161 1.00 0.00 H new ATOM 384 N TYR A 28 -7.316 -0.062 1.218 1.00 0.00 N ATOM 385 CA TYR A 28 -8.715 0.083 1.612 1.00 0.00 C ATOM 386 C TYR A 28 -9.642 0.172 0.400 1.00 0.00 C ATOM 387 O TYR A 28 -9.250 -0.145 -0.723 1.00 0.00 O ATOM 388 CB TYR A 28 -8.884 1.324 2.491 1.00 0.00 C ATOM 389 CG TYR A 28 -7.833 1.445 3.572 1.00 0.00 C ATOM 390 CD1 TYR A 28 -7.742 0.501 4.588 1.00 0.00 C ATOM 391 CD2 TYR A 28 -6.931 2.500 3.575 1.00 0.00 C ATOM 392 CE1 TYR A 28 -6.783 0.607 5.577 1.00 0.00 C ATOM 393 CE2 TYR A 28 -5.968 2.613 4.560 1.00 0.00 C ATOM 394 CZ TYR A 28 -5.898 1.664 5.558 1.00 0.00 C ATOM 395 OH TYR A 28 -4.940 1.773 6.539 1.00 0.00 O ATOM 0 H TYR A 28 -6.712 0.696 1.536 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.993 -0.807 2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.850 2.213 1.861 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -9.870 1.299 2.955 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.432 -0.329 4.605 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.983 3.245 2.795 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.727 -0.134 6.361 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.274 3.440 4.548 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.397 2.573 6.379 1.00 0.00 H new ATOM 405 N ARG A 29 -10.878 0.606 0.644 1.00 0.00 N ATOM 406 CA ARG A 29 -11.878 0.743 -0.412 1.00 0.00 C ATOM 407 C ARG A 29 -11.331 1.533 -1.599 1.00 0.00 C ATOM 408 O ARG A 29 -11.676 1.260 -2.749 1.00 0.00 O ATOM 409 CB ARG A 29 -13.133 1.428 0.135 1.00 0.00 C ATOM 410 CG ARG A 29 -14.259 0.460 0.467 1.00 0.00 C ATOM 411 CD ARG A 29 -15.577 0.905 -0.147 1.00 0.00 C ATOM 412 NE ARG A 29 -16.520 -0.203 -0.283 1.00 0.00 N ATOM 413 CZ ARG A 29 -17.546 -0.201 -1.130 1.00 0.00 C ATOM 414 NH1 ARG A 29 -17.757 0.845 -1.918 1.00 0.00 N ATOM 415 NH2 ARG A 29 -18.360 -1.246 -1.192 1.00 0.00 N ATOM 0 H ARG A 29 -11.212 0.870 1.571 1.00 0.00 H new ATOM 0 HA ARG A 29 -12.134 -0.258 -0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.870 1.988 1.033 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.491 2.151 -0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.004 -0.535 0.102 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.368 0.384 1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.021 1.684 0.473 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.390 1.344 -1.127 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.384 -1.025 0.305 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -17.132 1.650 -1.875 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -18.544 0.844 -2.567 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.200 -2.053 -0.590 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.146 -1.242 -1.842 1.00 0.00 H new ATOM 429 N GLY A 30 -10.478 2.511 -1.312 1.00 0.00 N ATOM 430 CA GLY A 30 -9.900 3.325 -2.367 1.00 0.00 C ATOM 431 C GLY A 30 -9.497 4.704 -1.881 1.00 0.00 C ATOM 432 O GLY A 30 -9.711 5.700 -2.573 1.00 0.00 O ATOM 0 H GLY A 30 -10.176 2.755 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.026 2.818 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.619 3.425 -3.180 1.00 0.00 H new ATOM 436 N LYS A 31 -8.911 4.762 -0.689 1.00 0.00 N ATOM 437 CA LYS A 31 -8.475 6.029 -0.111 1.00 0.00 C ATOM 438 C LYS A 31 -6.961 6.051 0.071 1.00 0.00 C ATOM 439 O LYS A 31 -6.347 7.117 0.124 1.00 0.00 O ATOM 440 CB LYS A 31 -9.165 6.264 1.234 1.00 0.00 C ATOM 441 CG LYS A 31 -10.658 5.980 1.212 1.00 0.00 C ATOM 442 CD LYS A 31 -11.276 6.144 2.591 1.00 0.00 C ATOM 443 CE LYS A 31 -12.283 5.045 2.885 1.00 0.00 C ATOM 444 NZ LYS A 31 -13.385 5.018 1.884 1.00 0.00 N ATOM 0 H LYS A 31 -8.727 3.947 -0.104 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.752 6.828 -0.799 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.695 5.633 1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.005 7.298 1.539 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.148 6.655 0.510 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.831 4.966 0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.491 6.131 3.347 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.766 7.115 2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.776 4.080 2.892 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.701 5.193 3.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.126 4.361 2.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.787 5.972 1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.012 4.702 0.966 1.00 0.00 H new ATOM 458 N ALA A 32 -6.366 4.867 0.164 1.00 0.00 N ATOM 459 CA ALA A 32 -4.923 4.745 0.339 1.00 0.00 C ATOM 460 C ALA A 32 -4.356 3.656 -0.563 1.00 0.00 C ATOM 461 O ALA A 32 -5.010 2.646 -0.818 1.00 0.00 O ATOM 462 CB ALA A 32 -4.590 4.457 1.795 1.00 0.00 C ATOM 0 H ALA A 32 -6.861 3.976 0.121 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.463 5.692 0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.510 4.368 1.911 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.956 5.271 2.420 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.065 3.524 2.099 1.00 0.00 H new ATOM 468 N LYS A 33 -3.138 3.872 -1.047 1.00 0.00 N ATOM 469 CA LYS A 33 -2.483 2.910 -1.924 1.00 0.00 C ATOM 470 C LYS A 33 -1.515 2.031 -1.141 1.00 0.00 C ATOM 471 O LYS A 33 -0.794 2.510 -0.266 1.00 0.00 O ATOM 472 CB LYS A 33 -1.737 3.634 -3.050 1.00 0.00 C ATOM 473 CG LYS A 33 -1.382 5.080 -2.729 1.00 0.00 C ATOM 474 CD LYS A 33 -0.331 5.174 -1.633 1.00 0.00 C ATOM 475 CE LYS A 33 1.016 4.646 -2.099 1.00 0.00 C ATOM 476 NZ LYS A 33 2.084 4.893 -1.092 1.00 0.00 N ATOM 0 H LYS A 33 -2.585 4.705 -0.847 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.253 2.274 -2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.821 3.087 -3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.351 3.613 -3.951 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.014 5.572 -3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.280 5.614 -2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.226 6.212 -1.318 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.662 4.608 -0.762 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.940 3.576 -2.293 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.287 5.122 -3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.997 4.565 -1.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.139 5.911 -0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.863 4.376 -0.217 1.00 0.00 H new ATOM 490 N CYS A 34 -1.503 0.741 -1.461 1.00 0.00 N ATOM 491 CA CYS A 34 -0.620 -0.204 -0.785 1.00 0.00 C ATOM 492 C CYS A 34 0.806 -0.090 -1.320 1.00 0.00 C ATOM 493 O CYS A 34 1.017 0.044 -2.525 1.00 0.00 O ATOM 494 CB CYS A 34 -1.138 -1.635 -0.955 1.00 0.00 C ATOM 495 SG CYS A 34 0.170 -2.889 -1.150 1.00 0.00 S ATOM 0 H CYS A 34 -2.093 0.326 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.609 0.040 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.747 -1.894 -0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.792 -1.671 -1.826 1.00 0.00 H new ATOM 500 N CYS A 35 1.780 -0.141 -0.415 1.00 0.00 N ATOM 501 CA CYS A 35 3.187 -0.040 -0.795 1.00 0.00 C ATOM 502 C CYS A 35 3.985 -1.223 -0.254 1.00 0.00 C ATOM 503 O CYS A 35 3.883 -1.565 0.924 1.00 0.00 O ATOM 504 CB CYS A 35 3.784 1.267 -0.273 1.00 0.00 C ATOM 505 SG CYS A 35 3.848 2.600 -1.511 1.00 0.00 S ATOM 0 H CYS A 35 1.621 -0.252 0.586 1.00 0.00 H new ATOM 0 HA CYS A 35 3.244 -0.052 -1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.198 1.606 0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.793 1.074 0.090 1.00 0.00 H new ATOM 510 N LYS A 36 4.780 -1.843 -1.121 1.00 0.00 N ATOM 511 CA LYS A 36 5.597 -2.987 -0.728 1.00 0.00 C ATOM 512 C LYS A 36 7.022 -2.846 -1.256 1.00 0.00 C ATOM 513 O LYS A 36 7.185 -2.360 -2.395 1.00 0.00 O ATOM 514 CB LYS A 36 4.976 -4.289 -1.242 1.00 0.00 C ATOM 515 CG LYS A 36 3.458 -4.244 -1.336 1.00 0.00 C ATOM 516 CD LYS A 36 2.976 -4.383 -2.772 1.00 0.00 C ATOM 517 CE LYS A 36 3.616 -3.347 -3.685 1.00 0.00 C ATOM 518 NZ LYS A 36 4.593 -3.966 -4.625 1.00 0.00 N ATOM 519 OXT LYS A 36 7.962 -3.221 -0.524 1.00 0.00 O ATOM 0 H LYS A 36 4.876 -1.573 -2.100 1.00 0.00 H new ATOM 0 HA LYS A 36 5.633 -3.017 0.361 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.386 -4.514 -2.227 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.267 -5.106 -0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.033 -5.045 -0.731 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.096 -3.304 -0.921 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.208 -5.383 -3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.892 -4.275 -2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.840 -2.834 -4.253 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.120 -2.592 -3.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.283 -3.250 -4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.090 -4.744 -4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.089 -4.337 -5.456 1.00 0.00 H new