USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 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 Single : A 2 HIS : no HD1:sc=-0.00312 X(o=-0.0031,f=-0.21) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0.0493 K(o=0.049,f=-1.2!) USER MOD Single : A 7 SER OG : rot -160: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= -0.307 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -162:sc= -2.34! USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= -0.173 (180deg=-0.65) USER MOD Single : A 24 GLN : amide:sc= -2.88! C(o=-2.9!,f=-1.7!) 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+ -136:sc= 0.501 (180deg=0.0157) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.146 (180deg=-0.146) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 -8.155 -6.374 0.136 1.00 0.00 N ATOM 16 CA HIS A 2 -6.862 -5.969 0.673 1.00 0.00 C ATOM 17 C HIS A 2 -5.736 -6.784 0.040 1.00 0.00 C ATOM 18 O HIS A 2 -5.599 -7.980 0.299 1.00 0.00 O ATOM 19 CB HIS A 2 -6.854 -6.131 2.199 1.00 0.00 C ATOM 20 CG HIS A 2 -5.497 -6.388 2.785 1.00 0.00 C ATOM 21 ND1 HIS A 2 -5.108 -7.623 3.260 1.00 0.00 N ATOM 22 CD2 HIS A 2 -4.437 -5.565 2.970 1.00 0.00 C ATOM 23 CE1 HIS A 2 -3.869 -7.549 3.713 1.00 0.00 C ATOM 24 NE2 HIS A 2 -3.440 -6.312 3.548 1.00 0.00 N ATOM 0 HA HIS A 2 -6.696 -4.919 0.431 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -7.267 -5.229 2.651 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.515 -6.954 2.469 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -4.386 -4.518 2.711 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -3.304 -8.362 4.145 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -2.516 -5.966 3.808 1.00 0.00 H new ATOM 33 N TYR A 3 -4.935 -6.126 -0.792 1.00 0.00 N ATOM 34 CA TYR A 3 -3.821 -6.781 -1.462 1.00 0.00 C ATOM 35 C TYR A 3 -2.789 -7.260 -0.450 1.00 0.00 C ATOM 36 O TYR A 3 -2.753 -6.783 0.684 1.00 0.00 O ATOM 37 CB TYR A 3 -3.167 -5.819 -2.454 1.00 0.00 C ATOM 38 CG TYR A 3 -2.493 -6.515 -3.611 1.00 0.00 C ATOM 39 CD1 TYR A 3 -3.235 -6.986 -4.684 1.00 0.00 C ATOM 40 CD2 TYR A 3 -1.118 -6.701 -3.628 1.00 0.00 C ATOM 41 CE1 TYR A 3 -2.626 -7.625 -5.744 1.00 0.00 C ATOM 42 CE2 TYR A 3 -0.500 -7.340 -4.684 1.00 0.00 C ATOM 43 CZ TYR A 3 -1.258 -7.800 -5.740 1.00 0.00 C ATOM 44 OH TYR A 3 -0.646 -8.437 -6.795 1.00 0.00 O ATOM 0 H TYR A 3 -5.039 -5.137 -1.018 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.206 -7.647 -2.001 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.925 -5.138 -2.841 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.431 -5.211 -1.927 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.306 -6.850 -4.690 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.522 -6.340 -2.802 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.217 -7.986 -6.572 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.571 -7.479 -4.683 1.00 0.00 H new ATOM 0 HH TYR A 3 0.320 -8.477 -6.637 1.00 0.00 H new ATOM 54 N ASN A 4 -1.946 -8.201 -0.864 1.00 0.00 N ATOM 55 CA ASN A 4 -0.913 -8.731 0.016 1.00 0.00 C ATOM 56 C ASN A 4 0.184 -7.699 0.234 1.00 0.00 C ATOM 57 O ASN A 4 1.224 -7.725 -0.425 1.00 0.00 O ATOM 58 CB ASN A 4 -0.318 -10.019 -0.559 1.00 0.00 C ATOM 59 CG ASN A 4 -1.327 -10.815 -1.363 1.00 0.00 C ATOM 60 OD1 ASN A 4 -1.543 -10.552 -2.547 1.00 0.00 O ATOM 61 ND2 ASN A 4 -1.951 -11.797 -0.723 1.00 0.00 N ATOM 0 H ASN A 4 -1.958 -8.610 -1.798 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.373 -8.961 0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.533 -9.771 -1.193 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.061 -10.636 0.256 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.640 -12.368 -1.213 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.741 -11.980 0.258 1.00 0.00 H new ATOM 68 N CYS A 5 -0.064 -6.792 1.169 1.00 0.00 N ATOM 69 CA CYS A 5 0.891 -5.740 1.493 1.00 0.00 C ATOM 70 C CYS A 5 1.682 -6.104 2.744 1.00 0.00 C ATOM 71 O CYS A 5 2.886 -6.353 2.679 1.00 0.00 O ATOM 72 CB CYS A 5 0.165 -4.408 1.697 1.00 0.00 C ATOM 73 SG CYS A 5 0.883 -3.024 0.757 1.00 0.00 S ATOM 0 H CYS A 5 -0.923 -6.764 1.719 1.00 0.00 H new ATOM 0 HA CYS A 5 1.586 -5.637 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.879 -4.527 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.176 -4.158 2.758 1.00 0.00 H new ATOM 78 N VAL A 6 0.992 -6.140 3.881 1.00 0.00 N ATOM 79 CA VAL A 6 1.617 -6.481 5.156 1.00 0.00 C ATOM 80 C VAL A 6 2.337 -7.827 5.085 1.00 0.00 C ATOM 81 O VAL A 6 3.144 -8.153 5.957 1.00 0.00 O ATOM 82 CB VAL A 6 0.580 -6.514 6.298 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.232 -7.801 6.263 1.00 0.00 C ATOM 84 CG2 VAL A 6 1.268 -6.345 7.644 1.00 0.00 C ATOM 0 H VAL A 6 -0.005 -5.936 3.945 1.00 0.00 H new ATOM 0 HA VAL A 6 2.350 -5.702 5.365 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.110 -5.682 6.156 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.955 -7.797 7.079 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.759 -7.873 5.312 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.436 -8.656 6.374 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.523 -6.370 8.439 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.983 -7.154 7.791 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.791 -5.389 7.668 1.00 0.00 H new ATOM 94 N SER A 7 2.029 -8.603 4.046 1.00 0.00 N ATOM 95 CA SER A 7 2.634 -9.922 3.852 1.00 0.00 C ATOM 96 C SER A 7 4.133 -9.899 4.143 1.00 0.00 C ATOM 97 O SER A 7 4.632 -10.700 4.934 1.00 0.00 O ATOM 98 CB SER A 7 2.395 -10.409 2.421 1.00 0.00 C ATOM 99 OG SER A 7 1.354 -11.370 2.375 1.00 0.00 O ATOM 0 H SER A 7 1.361 -8.340 3.322 1.00 0.00 H new ATOM 0 HA SER A 7 2.161 -10.608 4.554 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.141 -9.562 1.783 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.312 -10.843 2.024 1.00 0.00 H new ATOM 0 HG SER A 7 1.425 -11.890 1.547 1.00 0.00 H new ATOM 105 N SER A 8 4.844 -8.978 3.501 1.00 0.00 N ATOM 106 CA SER A 8 6.286 -8.853 3.690 1.00 0.00 C ATOM 107 C SER A 8 6.614 -7.690 4.620 1.00 0.00 C ATOM 108 O SER A 8 7.779 -7.431 4.920 1.00 0.00 O ATOM 109 CB SER A 8 6.982 -8.653 2.343 1.00 0.00 C ATOM 110 OG SER A 8 6.951 -7.292 1.949 1.00 0.00 O ATOM 0 H SER A 8 4.445 -8.306 2.845 1.00 0.00 H new ATOM 0 HA SER A 8 6.648 -9.774 4.146 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.016 -8.992 2.411 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.495 -9.266 1.584 1.00 0.00 H new ATOM 0 HG SER A 8 7.404 -7.191 1.086 1.00 0.00 H new ATOM 116 N GLY A 9 5.577 -6.992 5.068 1.00 0.00 N ATOM 117 CA GLY A 9 5.773 -5.862 5.957 1.00 0.00 C ATOM 118 C GLY A 9 5.400 -4.548 5.302 1.00 0.00 C ATOM 119 O GLY A 9 5.974 -3.504 5.614 1.00 0.00 O ATOM 0 H GLY A 9 4.604 -7.188 4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.173 -6.001 6.856 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.816 -5.826 6.272 1.00 0.00 H new ATOM 123 N GLY A 10 4.437 -4.604 4.388 1.00 0.00 N ATOM 124 CA GLY A 10 4.000 -3.408 3.694 1.00 0.00 C ATOM 125 C GLY A 10 2.960 -2.626 4.473 1.00 0.00 C ATOM 126 O GLY A 10 2.371 -3.139 5.425 1.00 0.00 O ATOM 0 H GLY A 10 3.951 -5.458 4.115 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.862 -2.768 3.503 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.588 -3.686 2.724 1.00 0.00 H new ATOM 130 N GLN A 11 2.736 -1.380 4.066 1.00 0.00 N ATOM 131 CA GLN A 11 1.761 -0.519 4.726 1.00 0.00 C ATOM 132 C GLN A 11 1.096 0.413 3.718 1.00 0.00 C ATOM 133 O GLN A 11 1.743 0.897 2.789 1.00 0.00 O ATOM 134 CB GLN A 11 2.440 0.300 5.826 1.00 0.00 C ATOM 135 CG GLN A 11 1.904 0.013 7.219 1.00 0.00 C ATOM 136 CD GLN A 11 3.010 -0.175 8.239 1.00 0.00 C ATOM 137 OE1 GLN A 11 3.118 -1.228 8.868 1.00 0.00 O ATOM 138 NE2 GLN A 11 3.838 0.849 8.408 1.00 0.00 N ATOM 0 H GLN A 11 3.218 -0.944 3.280 1.00 0.00 H new ATOM 0 HA GLN A 11 0.993 -1.150 5.174 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.511 0.097 5.809 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.313 1.360 5.608 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.260 0.834 7.533 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.285 -0.884 7.189 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.711 1.703 7.865 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.601 0.782 9.081 1.00 0.00 H new ATOM 147 N CYS A 12 -0.198 0.660 3.903 1.00 0.00 N ATOM 148 CA CYS A 12 -0.945 1.533 3.004 1.00 0.00 C ATOM 149 C CYS A 12 -1.045 2.946 3.566 1.00 0.00 C ATOM 150 O CYS A 12 -1.550 3.153 4.670 1.00 0.00 O ATOM 151 CB CYS A 12 -2.344 0.973 2.757 1.00 0.00 C ATOM 152 SG CYS A 12 -2.685 -0.591 3.627 1.00 0.00 S ATOM 0 H CYS A 12 -0.750 0.268 4.666 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.405 1.577 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.080 1.715 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.477 0.817 1.686 1.00 0.00 H new ATOM 157 N LEU A 13 -0.565 3.917 2.796 1.00 0.00 N ATOM 158 CA LEU A 13 -0.603 5.312 3.212 1.00 0.00 C ATOM 159 C LEU A 13 -1.471 6.133 2.267 1.00 0.00 C ATOM 160 O LEU A 13 -1.546 5.847 1.074 1.00 0.00 O ATOM 161 CB LEU A 13 0.811 5.891 3.265 1.00 0.00 C ATOM 162 CG LEU A 13 1.552 5.657 4.583 1.00 0.00 C ATOM 163 CD1 LEU A 13 2.970 5.177 4.321 1.00 0.00 C ATOM 164 CD2 LEU A 13 1.564 6.927 5.420 1.00 0.00 C ATOM 0 H LEU A 13 -0.145 3.762 1.880 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.039 5.358 4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.396 5.458 2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.756 6.964 3.081 1.00 0.00 H new ATOM 0 HG LEU A 13 1.026 4.882 5.140 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.481 5.016 5.270 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.940 4.242 3.762 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.507 5.928 3.743 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.095 6.742 6.354 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.066 7.722 4.868 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.540 7.228 5.639 1.00 0.00 H new ATOM 176 N TYR A 14 -2.130 7.149 2.814 1.00 0.00 N ATOM 177 CA TYR A 14 -3.005 8.015 2.030 1.00 0.00 C ATOM 178 C TYR A 14 -2.298 8.539 0.783 1.00 0.00 C ATOM 179 O TYR A 14 -2.920 8.726 -0.262 1.00 0.00 O ATOM 180 CB TYR A 14 -3.486 9.185 2.889 1.00 0.00 C ATOM 181 CG TYR A 14 -4.985 9.214 3.098 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.679 8.069 3.476 1.00 0.00 C ATOM 183 CD2 TYR A 14 -5.704 10.388 2.920 1.00 0.00 C ATOM 184 CE1 TYR A 14 -7.047 8.096 3.668 1.00 0.00 C ATOM 185 CE2 TYR A 14 -7.072 10.422 3.111 1.00 0.00 C ATOM 186 CZ TYR A 14 -7.738 9.275 3.485 1.00 0.00 C ATOM 187 OH TYR A 14 -9.101 9.308 3.676 1.00 0.00 O ATOM 0 H TYR A 14 -2.074 7.394 3.803 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.862 7.425 1.707 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.994 9.137 3.860 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.176 10.119 2.421 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.140 7.145 3.622 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.186 11.289 2.628 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.572 7.199 3.960 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.617 11.343 2.968 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.433 10.214 3.507 1.00 0.00 H new ATOM 197 N SER A 15 -0.996 8.772 0.900 1.00 0.00 N ATOM 198 CA SER A 15 -0.206 9.273 -0.218 1.00 0.00 C ATOM 199 C SER A 15 0.721 8.189 -0.754 1.00 0.00 C ATOM 200 O SER A 15 0.973 7.189 -0.081 1.00 0.00 O ATOM 201 CB SER A 15 0.618 10.487 0.218 1.00 0.00 C ATOM 202 OG SER A 15 0.484 11.555 -0.703 1.00 0.00 O ATOM 0 H SER A 15 -0.465 8.622 1.758 1.00 0.00 H new ATOM 0 HA SER A 15 -0.892 9.570 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.295 10.813 1.207 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.668 10.206 0.303 1.00 0.00 H new ATOM 0 HG SER A 15 1.019 12.318 -0.399 1.00 0.00 H new ATOM 208 N ALA A 16 1.233 8.397 -1.965 1.00 0.00 N ATOM 209 CA ALA A 16 2.142 7.440 -2.583 1.00 0.00 C ATOM 210 C ALA A 16 3.300 7.124 -1.649 1.00 0.00 C ATOM 211 O ALA A 16 3.640 7.922 -0.775 1.00 0.00 O ATOM 212 CB ALA A 16 2.661 7.982 -3.907 1.00 0.00 C ATOM 0 H ALA A 16 1.033 9.219 -2.535 1.00 0.00 H new ATOM 0 HA ALA A 16 1.594 6.518 -2.776 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.339 7.256 -4.357 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.823 8.162 -4.580 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.194 8.917 -3.734 1.00 0.00 H new ATOM 218 N CYS A 17 3.891 5.951 -1.835 1.00 0.00 N ATOM 219 CA CYS A 17 5.008 5.513 -1.007 1.00 0.00 C ATOM 220 C CYS A 17 6.028 6.632 -0.813 1.00 0.00 C ATOM 221 O CYS A 17 6.350 7.362 -1.751 1.00 0.00 O ATOM 222 CB CYS A 17 5.694 4.301 -1.633 1.00 0.00 C ATOM 223 SG CYS A 17 4.559 3.144 -2.460 1.00 0.00 S ATOM 0 H CYS A 17 3.614 5.283 -2.555 1.00 0.00 H new ATOM 0 HA CYS A 17 4.606 5.238 -0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.431 4.649 -2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.239 3.765 -0.856 1.00 0.00 H new ATOM 228 N PRO A 18 6.556 6.774 0.413 1.00 0.00 N ATOM 229 CA PRO A 18 7.543 7.791 0.737 1.00 0.00 C ATOM 230 C PRO A 18 8.964 7.303 0.480 1.00 0.00 C ATOM 231 O PRO A 18 9.614 7.734 -0.473 1.00 0.00 O ATOM 232 CB PRO A 18 7.308 8.034 2.228 1.00 0.00 C ATOM 233 CG PRO A 18 6.693 6.773 2.760 1.00 0.00 C ATOM 234 CD PRO A 18 6.236 5.944 1.582 1.00 0.00 C ATOM 0 HA PRO A 18 7.439 8.689 0.128 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.244 8.257 2.739 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.648 8.887 2.385 1.00 0.00 H new ATOM 0 HG2 PRO A 18 7.416 6.219 3.358 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.851 7.005 3.412 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.754 4.986 1.544 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.169 5.728 1.637 1.00 0.00 H new ATOM 242 N ILE A 19 9.434 6.393 1.331 1.00 0.00 N ATOM 243 CA ILE A 19 10.770 5.823 1.198 1.00 0.00 C ATOM 244 C ILE A 19 10.956 5.170 -0.179 1.00 0.00 C ATOM 245 O ILE A 19 10.127 5.343 -1.073 1.00 0.00 O ATOM 246 CB ILE A 19 11.035 4.799 2.322 1.00 0.00 C ATOM 247 CG1 ILE A 19 12.536 4.682 2.603 1.00 0.00 C ATOM 248 CG2 ILE A 19 10.438 3.440 1.981 1.00 0.00 C ATOM 249 CD1 ILE A 19 12.868 4.530 4.072 1.00 0.00 C ATOM 0 H ILE A 19 8.904 6.034 2.125 1.00 0.00 H new ATOM 0 HA ILE A 19 11.493 6.633 1.288 1.00 0.00 H new ATOM 0 HB ILE A 19 10.545 5.158 3.227 1.00 0.00 H new ATOM 0 HG12 ILE A 19 12.933 3.825 2.059 1.00 0.00 H new ATOM 0 HG13 ILE A 19 13.040 5.567 2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.641 2.740 2.791 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.361 3.539 1.848 1.00 0.00 H new ATOM 0 HG23 ILE A 19 10.885 3.067 1.059 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.948 4.453 4.195 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.502 5.398 4.620 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.393 3.629 4.461 1.00 0.00 H new ATOM 261 N PHE A 20 12.039 4.416 -0.348 1.00 0.00 N ATOM 262 CA PHE A 20 12.312 3.747 -1.618 1.00 0.00 C ATOM 263 C PHE A 20 11.381 2.552 -1.835 1.00 0.00 C ATOM 264 O PHE A 20 11.706 1.633 -2.588 1.00 0.00 O ATOM 265 CB PHE A 20 13.773 3.291 -1.677 1.00 0.00 C ATOM 266 CG PHE A 20 14.264 2.649 -0.409 1.00 0.00 C ATOM 267 CD1 PHE A 20 13.722 1.455 0.039 1.00 0.00 C ATOM 268 CD2 PHE A 20 15.274 3.242 0.333 1.00 0.00 C ATOM 269 CE1 PHE A 20 14.176 0.864 1.203 1.00 0.00 C ATOM 270 CE2 PHE A 20 15.733 2.656 1.497 1.00 0.00 C ATOM 271 CZ PHE A 20 15.183 1.466 1.933 1.00 0.00 C ATOM 0 H PHE A 20 12.740 4.253 0.375 1.00 0.00 H new ATOM 0 HA PHE A 20 12.128 4.466 -2.416 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.890 2.585 -2.499 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.403 4.151 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 20 12.935 0.980 -0.528 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.707 4.173 -0.003 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.745 -0.066 1.541 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.521 3.128 2.065 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.540 1.007 2.843 1.00 0.00 H new ATOM 281 N THR A 21 10.224 2.570 -1.176 1.00 0.00 N ATOM 282 CA THR A 21 9.252 1.489 -1.304 1.00 0.00 C ATOM 283 C THR A 21 8.694 1.416 -2.724 1.00 0.00 C ATOM 284 O THR A 21 9.202 2.071 -3.635 1.00 0.00 O ATOM 285 CB THR A 21 8.083 1.664 -0.315 1.00 0.00 C ATOM 286 OG1 THR A 21 7.992 3.032 0.102 1.00 0.00 O ATOM 287 CG2 THR A 21 8.264 0.770 0.903 1.00 0.00 C ATOM 0 H THR A 21 9.938 3.322 -0.548 1.00 0.00 H new ATOM 0 HA THR A 21 9.778 0.562 -1.074 1.00 0.00 H new ATOM 0 HB THR A 21 7.163 1.377 -0.824 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.457 3.089 0.921 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.426 0.912 1.586 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.302 -0.272 0.587 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.193 1.030 1.410 1.00 0.00 H new ATOM 295 N LYS A 22 7.648 0.617 -2.906 1.00 0.00 N ATOM 296 CA LYS A 22 7.024 0.461 -4.215 1.00 0.00 C ATOM 297 C LYS A 22 5.576 0.007 -4.071 1.00 0.00 C ATOM 298 O LYS A 22 5.309 -1.119 -3.657 1.00 0.00 O ATOM 299 CB LYS A 22 7.810 -0.546 -5.059 1.00 0.00 C ATOM 300 CG LYS A 22 7.165 -0.856 -6.402 1.00 0.00 C ATOM 301 CD LYS A 22 7.744 0.005 -7.513 1.00 0.00 C ATOM 302 CE LYS A 22 8.733 -0.774 -8.366 1.00 0.00 C ATOM 303 NZ LYS A 22 9.675 -1.575 -7.536 1.00 0.00 N ATOM 0 H LYS A 22 7.215 0.068 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 22 7.034 1.428 -4.717 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.814 -0.158 -5.229 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.918 -1.473 -4.495 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.312 -1.909 -6.643 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.089 -0.691 -6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.937 0.380 -8.142 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.241 0.873 -7.080 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.188 -1.437 -9.038 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.298 -0.081 -8.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.494 -1.854 -8.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.998 -1.004 -6.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.191 -2.427 -7.186 1.00 0.00 H new ATOM 317 N ILE A 23 4.642 0.888 -4.408 1.00 0.00 N ATOM 318 CA ILE A 23 3.226 0.564 -4.306 1.00 0.00 C ATOM 319 C ILE A 23 2.787 -0.351 -5.442 1.00 0.00 C ATOM 320 O ILE A 23 3.087 -0.102 -6.610 1.00 0.00 O ATOM 321 CB ILE A 23 2.350 1.835 -4.307 1.00 0.00 C ATOM 322 CG1 ILE A 23 0.871 1.468 -4.508 1.00 0.00 C ATOM 323 CG2 ILE A 23 2.835 2.816 -5.369 1.00 0.00 C ATOM 324 CD1 ILE A 23 0.386 1.601 -5.936 1.00 0.00 C ATOM 0 H ILE A 23 4.839 1.828 -4.753 1.00 0.00 H new ATOM 0 HA ILE A 23 3.090 0.046 -3.356 1.00 0.00 H new ATOM 0 HB ILE A 23 2.440 2.326 -3.338 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.715 0.441 -4.178 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.260 2.105 -3.868 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.206 3.706 -5.356 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.867 3.097 -5.160 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.779 2.346 -6.351 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.667 1.323 -5.990 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.507 2.633 -6.267 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.968 0.943 -6.581 1.00 0.00 H new ATOM 336 N GLN A 24 2.063 -1.404 -5.086 1.00 0.00 N ATOM 337 CA GLN A 24 1.562 -2.360 -6.065 1.00 0.00 C ATOM 338 C GLN A 24 0.156 -1.976 -6.510 1.00 0.00 C ATOM 339 O GLN A 24 -0.168 -2.019 -7.697 1.00 0.00 O ATOM 340 CB GLN A 24 1.548 -3.766 -5.465 1.00 0.00 C ATOM 341 CG GLN A 24 2.553 -4.722 -6.095 1.00 0.00 C ATOM 342 CD GLN A 24 3.759 -4.014 -6.685 1.00 0.00 C ATOM 343 OE1 GLN A 24 3.875 -3.870 -7.902 1.00 0.00 O ATOM 344 NE2 GLN A 24 4.665 -3.570 -5.822 1.00 0.00 N ATOM 0 H GLN A 24 1.809 -1.618 -4.122 1.00 0.00 H new ATOM 0 HA GLN A 24 2.222 -2.347 -6.932 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.751 -3.695 -4.396 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.548 -4.185 -5.572 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.890 -5.434 -5.342 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.058 -5.297 -6.878 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.528 -3.711 -4.821 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.498 -3.088 -6.160 1.00 0.00 H new ATOM 353 N GLY A 25 -0.671 -1.600 -5.540 1.00 0.00 N ATOM 354 CA GLY A 25 -2.037 -1.208 -5.828 1.00 0.00 C ATOM 355 C GLY A 25 -2.634 -0.367 -4.717 1.00 0.00 C ATOM 356 O GLY A 25 -1.963 0.502 -4.162 1.00 0.00 O ATOM 0 H GLY A 25 -0.416 -1.560 -4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.064 -0.646 -6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.646 -2.100 -5.975 1.00 0.00 H new ATOM 360 N THR A 26 -3.893 -0.628 -4.388 1.00 0.00 N ATOM 361 CA THR A 26 -4.573 0.112 -3.331 1.00 0.00 C ATOM 362 C THR A 26 -5.044 -0.824 -2.224 1.00 0.00 C ATOM 363 O THR A 26 -5.430 -1.964 -2.482 1.00 0.00 O ATOM 364 CB THR A 26 -5.783 0.892 -3.879 1.00 0.00 C ATOM 365 OG1 THR A 26 -6.492 0.091 -4.832 1.00 0.00 O ATOM 366 CG2 THR A 26 -5.338 2.191 -4.535 1.00 0.00 C ATOM 0 H THR A 26 -4.463 -1.345 -4.836 1.00 0.00 H new ATOM 0 HA THR A 26 -3.851 0.819 -2.924 1.00 0.00 H new ATOM 0 HB THR A 26 -6.441 1.131 -3.043 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.261 0.593 -5.174 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.210 2.724 -4.914 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.824 2.812 -3.801 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.661 1.969 -5.360 1.00 0.00 H new ATOM 374 N CYS A 27 -5.006 -0.332 -0.990 1.00 0.00 N ATOM 375 CA CYS A 27 -5.427 -1.122 0.162 1.00 0.00 C ATOM 376 C CYS A 27 -6.946 -1.111 0.306 1.00 0.00 C ATOM 377 O CYS A 27 -7.635 -1.983 -0.223 1.00 0.00 O ATOM 378 CB CYS A 27 -4.777 -0.582 1.438 1.00 0.00 C ATOM 379 SG CYS A 27 -3.604 -1.733 2.225 1.00 0.00 S ATOM 0 H CYS A 27 -4.688 0.610 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.105 -2.151 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.255 0.345 1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.560 -0.334 2.154 1.00 0.00 H new ATOM 384 N TYR A 28 -7.459 -0.116 1.027 1.00 0.00 N ATOM 385 CA TYR A 28 -8.896 0.020 1.246 1.00 0.00 C ATOM 386 C TYR A 28 -9.642 0.207 -0.075 1.00 0.00 C ATOM 387 O TYR A 28 -9.116 -0.096 -1.146 1.00 0.00 O ATOM 388 CB TYR A 28 -9.175 1.200 2.181 1.00 0.00 C ATOM 389 CG TYR A 28 -8.177 1.325 3.311 1.00 0.00 C ATOM 390 CD1 TYR A 28 -8.206 0.450 4.391 1.00 0.00 C ATOM 391 CD2 TYR A 28 -7.203 2.316 3.297 1.00 0.00 C ATOM 392 CE1 TYR A 28 -7.292 0.558 5.422 1.00 0.00 C ATOM 393 CE2 TYR A 28 -6.286 2.431 4.325 1.00 0.00 C ATOM 394 CZ TYR A 28 -6.335 1.550 5.385 1.00 0.00 C ATOM 395 OH TYR A 28 -5.422 1.660 6.410 1.00 0.00 O ATOM 0 H TYR A 28 -6.897 0.610 1.471 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.257 -0.898 1.709 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -9.171 2.122 1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -10.175 1.092 2.601 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.955 -0.327 4.425 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.162 3.008 2.469 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.327 -0.131 6.253 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.535 3.207 4.298 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.817 2.409 6.230 1.00 0.00 H new ATOM 405 N ARG A 29 -10.871 0.710 0.011 1.00 0.00 N ATOM 406 CA ARG A 29 -11.692 0.940 -1.174 1.00 0.00 C ATOM 407 C ARG A 29 -10.919 1.723 -2.230 1.00 0.00 C ATOM 408 O ARG A 29 -11.096 1.508 -3.430 1.00 0.00 O ATOM 409 CB ARG A 29 -12.968 1.694 -0.799 1.00 0.00 C ATOM 410 CG ARG A 29 -13.887 0.913 0.127 1.00 0.00 C ATOM 411 CD ARG A 29 -14.589 1.827 1.119 1.00 0.00 C ATOM 412 NE ARG A 29 -16.035 1.624 1.124 1.00 0.00 N ATOM 413 CZ ARG A 29 -16.918 2.608 0.982 1.00 0.00 C ATOM 414 NH1 ARG A 29 -16.501 3.857 0.813 1.00 0.00 N ATOM 415 NH2 ARG A 29 -18.217 2.345 1.007 1.00 0.00 N ATOM 0 H ARG A 29 -11.320 0.966 0.890 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.960 -0.031 -1.591 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.697 2.634 -0.319 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.512 1.946 -1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.630 0.377 -0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.309 0.164 0.668 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.195 1.647 2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.370 2.866 0.872 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.387 0.674 1.243 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.502 4.063 0.792 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -17.179 4.611 0.704 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.541 1.386 1.135 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -18.893 3.101 0.898 1.00 0.00 H new ATOM 429 N GLY A 30 -10.060 2.629 -1.775 1.00 0.00 N ATOM 430 CA GLY A 30 -9.269 3.430 -2.692 1.00 0.00 C ATOM 431 C GLY A 30 -8.900 4.781 -2.111 1.00 0.00 C ATOM 432 O GLY A 30 -9.070 5.811 -2.764 1.00 0.00 O ATOM 0 H GLY A 30 -9.897 2.823 -0.787 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.359 2.888 -2.951 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.827 3.576 -3.617 1.00 0.00 H new ATOM 436 N LYS A 31 -8.393 4.776 -0.882 1.00 0.00 N ATOM 437 CA LYS A 31 -7.998 6.011 -0.213 1.00 0.00 C ATOM 438 C LYS A 31 -6.498 6.026 0.061 1.00 0.00 C ATOM 439 O LYS A 31 -5.857 7.076 0.001 1.00 0.00 O ATOM 440 CB LYS A 31 -8.769 6.174 1.099 1.00 0.00 C ATOM 441 CG LYS A 31 -9.717 7.362 1.105 1.00 0.00 C ATOM 442 CD LYS A 31 -11.035 7.024 0.428 1.00 0.00 C ATOM 443 CE LYS A 31 -11.479 8.133 -0.511 1.00 0.00 C ATOM 444 NZ LYS A 31 -11.084 7.859 -1.921 1.00 0.00 N ATOM 0 H LYS A 31 -8.246 3.931 -0.329 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.237 6.845 -0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.338 5.265 1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.058 6.284 1.917 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.904 7.675 2.132 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.250 8.205 0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.931 6.093 -0.130 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.802 6.858 1.185 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.562 8.246 -0.453 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.042 9.078 -0.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.699 8.725 -2.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.360 7.112 -1.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.917 7.548 -2.461 1.00 0.00 H new ATOM 458 N ALA A 32 -5.944 4.856 0.363 1.00 0.00 N ATOM 459 CA ALA A 32 -4.519 4.735 0.647 1.00 0.00 C ATOM 460 C ALA A 32 -3.857 3.717 -0.275 1.00 0.00 C ATOM 461 O ALA A 32 -4.432 2.671 -0.577 1.00 0.00 O ATOM 462 CB ALA A 32 -4.302 4.352 2.103 1.00 0.00 C ATOM 0 H ALA A 32 -6.461 3.978 0.417 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.055 5.704 0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.234 4.265 2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.730 5.119 2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.787 3.397 2.304 1.00 0.00 H new ATOM 468 N LYS A 33 -2.645 4.032 -0.721 1.00 0.00 N ATOM 469 CA LYS A 33 -1.902 3.151 -1.608 1.00 0.00 C ATOM 470 C LYS A 33 -1.125 2.112 -0.814 1.00 0.00 C ATOM 471 O LYS A 33 -0.412 2.444 0.133 1.00 0.00 O ATOM 472 CB LYS A 33 -0.941 3.966 -2.470 1.00 0.00 C ATOM 473 CG LYS A 33 -1.611 5.122 -3.198 1.00 0.00 C ATOM 474 CD LYS A 33 -1.736 4.854 -4.693 1.00 0.00 C ATOM 475 CE LYS A 33 -2.153 3.418 -4.977 1.00 0.00 C ATOM 476 NZ LYS A 33 -2.414 3.188 -6.425 1.00 0.00 N ATOM 0 H LYS A 33 -2.157 4.895 -0.480 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.615 2.634 -2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.143 4.358 -1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.474 3.307 -3.202 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.601 5.292 -2.775 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.035 6.034 -3.039 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.468 5.537 -5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.783 5.059 -5.180 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.370 2.740 -4.638 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.050 3.181 -4.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.695 2.198 -6.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.179 3.817 -6.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.551 3.389 -6.969 1.00 0.00 H new ATOM 490 N CYS A 34 -1.263 0.854 -1.210 1.00 0.00 N ATOM 491 CA CYS A 34 -0.567 -0.234 -0.537 1.00 0.00 C ATOM 492 C CYS A 34 0.875 -0.328 -1.023 1.00 0.00 C ATOM 493 O CYS A 34 1.133 -0.670 -2.177 1.00 0.00 O ATOM 494 CB CYS A 34 -1.295 -1.564 -0.763 1.00 0.00 C ATOM 495 SG CYS A 34 -0.191 -3.000 -0.965 1.00 0.00 S ATOM 0 H CYS A 34 -1.849 0.562 -1.992 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.559 -0.024 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.960 -1.748 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.922 -1.475 -1.650 1.00 0.00 H new ATOM 500 N CYS A 35 1.810 -0.018 -0.132 1.00 0.00 N ATOM 501 CA CYS A 35 3.229 -0.065 -0.461 1.00 0.00 C ATOM 502 C CYS A 35 3.924 -1.164 0.330 1.00 0.00 C ATOM 503 O CYS A 35 3.506 -1.505 1.434 1.00 0.00 O ATOM 504 CB CYS A 35 3.895 1.281 -0.160 1.00 0.00 C ATOM 505 SG CYS A 35 3.170 2.699 -1.045 1.00 0.00 S ATOM 0 H CYS A 35 1.610 0.269 0.826 1.00 0.00 H new ATOM 0 HA CYS A 35 3.322 -0.279 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.836 1.469 0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.953 1.213 -0.414 1.00 0.00 H new ATOM 510 N LYS A 36 4.988 -1.710 -0.240 1.00 0.00 N ATOM 511 CA LYS A 36 5.745 -2.769 0.420 1.00 0.00 C ATOM 512 C LYS A 36 7.225 -2.690 0.055 1.00 0.00 C ATOM 513 O LYS A 36 7.561 -1.949 -0.892 1.00 0.00 O ATOM 514 CB LYS A 36 5.172 -4.144 0.054 1.00 0.00 C ATOM 515 CG LYS A 36 5.883 -4.825 -1.105 1.00 0.00 C ATOM 516 CD LYS A 36 5.367 -4.328 -2.444 1.00 0.00 C ATOM 517 CE LYS A 36 6.481 -3.711 -3.275 1.00 0.00 C ATOM 518 NZ LYS A 36 7.402 -4.744 -3.826 1.00 0.00 N ATOM 519 OXT LYS A 36 8.034 -3.371 0.721 1.00 0.00 O ATOM 0 H LYS A 36 5.348 -1.440 -1.155 1.00 0.00 H new ATOM 0 HA LYS A 36 5.655 -2.631 1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.224 -4.792 0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.117 -4.031 -0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.955 -4.639 -1.035 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.741 -5.904 -1.037 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.918 -5.156 -2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.581 -3.590 -2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.047 -3.137 -4.094 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.047 -3.011 -2.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.147 -4.282 -4.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.836 -5.275 -3.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.867 -5.397 -4.433 1.00 0.00 H new