USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 11 CYS SG : rot -96:sc= -3.2 USER MOD Set 1.2: A 14 CYS SG : rot 82:sc= -2.6 USER MOD Set 1.3: A 23 CYS SG : rot 73:sc= 0.913! USER MOD Set 1.4: A 25 HIS : no HD1:sc= -0.299 K(o=-5.2,f=-8.9!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 146:sc= -2.01! (180deg=-4.54!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot -165:sc= -8.54! USER MOD Single : A 13 SER OG : rot -160:sc= -1.21 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HD1:sc= -0.766 F(o=-1.9!,f=-0.77) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.87 K(o=-1.9,f=-2.4!) USER MOD Single : A 26 ASN : amide:sc= -0.255 K(o=-0.25,f=-0.96) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.990 7.463 6.929 1.00 1.00 N ATOM 2 CA MET A 1 -2.178 6.771 5.666 1.00 1.00 C ATOM 3 C MET A 1 -3.616 6.922 5.167 1.00 1.00 C ATOM 4 O MET A 1 -4.542 7.063 5.964 1.00 1.00 O ATOM 5 CB MET A 1 -1.852 5.286 5.842 1.00 1.00 C ATOM 6 CG MET A 1 -3.013 4.546 6.510 1.00 1.00 C ATOM 7 SD MET A 1 -2.525 2.874 6.903 1.00 1.00 S ATOM 8 CE MET A 1 -4.131 2.118 7.083 1.00 1.00 C ATOM 0 H1 MET A 1 -1.309 6.939 7.514 1.00 1.00 H new ATOM 0 H2 MET A 1 -1.627 8.421 6.749 1.00 1.00 H new ATOM 0 H3 MET A 1 -2.900 7.526 7.429 1.00 1.00 H new ATOM 0 HA MET A 1 -1.508 7.214 4.928 1.00 1.00 H new ATOM 0 HB2 MET A 1 -1.641 4.838 4.871 1.00 1.00 H new ATOM 0 HB3 MET A 1 -0.951 5.177 6.445 1.00 1.00 H new ATOM 0 HG2 MET A 1 -3.314 5.069 7.418 1.00 1.00 H new ATOM 0 HG3 MET A 1 -3.878 4.535 5.847 1.00 1.00 H new ATOM 0 HE1 MET A 1 -4.011 1.063 7.331 1.00 1.00 H new ATOM 0 HE2 MET A 1 -4.681 2.618 7.880 1.00 1.00 H new ATOM 0 HE3 MET A 1 -4.683 2.210 6.148 1.00 1.00 H new ATOM 16 N VAL A 2 -3.759 6.887 3.850 1.00 1.00 N ATOM 17 CA VAL A 2 -5.069 7.019 3.235 1.00 1.00 C ATOM 18 C VAL A 2 -5.388 5.745 2.448 1.00 1.00 C ATOM 19 O VAL A 2 -4.493 5.124 1.876 1.00 1.00 O ATOM 20 CB VAL A 2 -5.118 8.282 2.374 1.00 1.00 C ATOM 21 CG1 VAL A 2 -6.485 8.433 1.700 1.00 1.00 C ATOM 22 CG2 VAL A 2 -4.775 9.523 3.200 1.00 1.00 C ATOM 0 H VAL A 2 -2.989 6.769 3.192 1.00 1.00 H new ATOM 0 HA VAL A 2 -5.840 7.132 3.997 1.00 1.00 H new ATOM 0 HB VAL A 2 -4.366 8.183 1.591 1.00 1.00 H new ATOM 0 HG11 VAL A 2 -6.494 9.339 1.094 1.00 1.00 H new ATOM 0 HG12 VAL A 2 -6.674 7.569 1.064 1.00 1.00 H new ATOM 0 HG13 VAL A 2 -7.261 8.499 2.462 1.00 1.00 H new ATOM 0 HG21 VAL A 2 -4.817 10.407 2.563 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -5.492 9.628 4.014 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -3.771 9.420 3.612 1.00 1.00 H new ATOM 32 N VAL A 3 -6.666 5.396 2.444 1.00 1.00 N ATOM 33 CA VAL A 3 -7.114 4.208 1.736 1.00 1.00 C ATOM 34 C VAL A 3 -8.270 4.580 0.805 1.00 1.00 C ATOM 35 O VAL A 3 -9.149 5.353 1.180 1.00 1.00 O ATOM 36 CB VAL A 3 -7.482 3.110 2.736 1.00 1.00 C ATOM 37 CG1 VAL A 3 -8.165 1.935 2.034 1.00 1.00 C ATOM 38 CG2 VAL A 3 -6.250 2.643 3.515 1.00 1.00 C ATOM 0 H VAL A 3 -7.405 5.914 2.919 1.00 1.00 H new ATOM 0 HA VAL A 3 -6.312 3.808 1.115 1.00 1.00 H new ATOM 0 HB VAL A 3 -8.190 3.531 3.450 1.00 1.00 H new ATOM 0 HG11 VAL A 3 -8.416 1.169 2.768 1.00 1.00 H new ATOM 0 HG12 VAL A 3 -9.076 2.282 1.546 1.00 1.00 H new ATOM 0 HG13 VAL A 3 -7.491 1.515 1.287 1.00 1.00 H new ATOM 0 HG21 VAL A 3 -6.539 1.863 4.219 1.00 1.00 H new ATOM 0 HG22 VAL A 3 -5.508 2.249 2.820 1.00 1.00 H new ATOM 0 HG23 VAL A 3 -5.824 3.485 4.061 1.00 1.00 H new ATOM 48 N ILE A 4 -8.231 4.012 -0.391 1.00 1.00 N ATOM 49 CA ILE A 4 -9.264 4.273 -1.379 1.00 1.00 C ATOM 50 C ILE A 4 -10.002 2.972 -1.696 1.00 1.00 C ATOM 51 O ILE A 4 -9.517 2.153 -2.476 1.00 1.00 O ATOM 52 CB ILE A 4 -8.666 4.958 -2.611 1.00 1.00 C ATOM 53 CG1 ILE A 4 -8.450 6.451 -2.357 1.00 1.00 C ATOM 54 CG2 ILE A 4 -9.528 4.705 -3.850 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.212 6.959 -3.101 1.00 1.00 C ATOM 0 H ILE A 4 -7.499 3.371 -0.699 1.00 1.00 H new ATOM 0 HA ILE A 4 -10.003 4.969 -0.983 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.687 4.520 -2.805 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -9.328 7.010 -2.681 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -8.335 6.629 -1.288 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -9.082 5.202 -4.711 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -9.587 3.633 -4.040 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -10.530 5.099 -3.683 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -7.080 8.023 -2.904 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.332 6.415 -2.757 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -7.341 6.801 -4.172 1.00 1.00 H new ATOM 66 N ASN A 5 -11.163 2.821 -1.075 1.00 1.00 N ATOM 67 CA ASN A 5 -11.973 1.633 -1.282 1.00 1.00 C ATOM 68 C ASN A 5 -11.249 0.420 -0.696 1.00 1.00 C ATOM 69 O ASN A 5 -11.523 0.013 0.432 1.00 1.00 O ATOM 70 CB ASN A 5 -12.201 1.374 -2.771 1.00 1.00 C ATOM 71 CG ASN A 5 -13.640 1.709 -3.173 1.00 1.00 C ATOM 72 OD1 ASN A 5 -14.513 0.857 -3.216 1.00 1.00 O ATOM 73 ND2 ASN A 5 -13.836 2.992 -3.462 1.00 1.00 N ATOM 0 H ASN A 5 -11.562 3.502 -0.428 1.00 1.00 H new ATOM 0 HA ASN A 5 -12.934 1.791 -0.793 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -11.507 1.974 -3.359 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -11.990 0.329 -2.998 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -14.762 3.316 -3.740 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -13.060 3.652 -3.405 1.00 1.00 H new ATOM 79 N GLY A 6 -10.339 -0.125 -1.490 1.00 1.00 N ATOM 80 CA GLY A 6 -9.573 -1.285 -1.064 1.00 1.00 C ATOM 81 C GLY A 6 -8.071 -1.039 -1.222 1.00 1.00 C ATOM 82 O GLY A 6 -7.262 -1.927 -0.958 1.00 1.00 O ATOM 0 H GLY A 6 -10.115 0.215 -2.425 1.00 1.00 H new ATOM 0 HA2 GLY A 6 -9.800 -1.513 -0.023 1.00 1.00 H new ATOM 0 HA3 GLY A 6 -9.866 -2.155 -1.652 1.00 1.00 H new ATOM 86 N VAL A 7 -7.745 0.172 -1.652 1.00 1.00 N ATOM 87 CA VAL A 7 -6.355 0.546 -1.848 1.00 1.00 C ATOM 88 C VAL A 7 -5.821 1.198 -0.571 1.00 1.00 C ATOM 89 O VAL A 7 -6.516 1.990 0.063 1.00 1.00 O ATOM 90 CB VAL A 7 -6.225 1.447 -3.078 1.00 1.00 C ATOM 91 CG1 VAL A 7 -4.760 1.596 -3.495 1.00 1.00 C ATOM 92 CG2 VAL A 7 -7.073 0.918 -4.236 1.00 1.00 C ATOM 0 H VAL A 7 -8.419 0.906 -1.870 1.00 1.00 H new ATOM 0 HA VAL A 7 -5.746 -0.337 -2.041 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.600 2.435 -2.812 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.695 2.241 -4.371 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -4.192 2.038 -2.676 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -4.348 0.616 -3.735 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -6.963 1.576 -5.098 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -6.741 -0.086 -4.501 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -8.120 0.886 -3.935 1.00 1.00 H new ATOM 102 N LYS A 8 -4.591 0.840 -0.231 1.00 1.00 N ATOM 103 CA LYS A 8 -3.957 1.380 0.959 1.00 1.00 C ATOM 104 C LYS A 8 -2.600 1.976 0.582 1.00 1.00 C ATOM 105 O LYS A 8 -1.786 1.317 -0.064 1.00 1.00 O ATOM 106 CB LYS A 8 -3.878 0.315 2.054 1.00 1.00 C ATOM 107 CG LYS A 8 -2.633 -0.558 1.881 1.00 1.00 C ATOM 108 CD LYS A 8 -1.441 0.032 2.637 1.00 1.00 C ATOM 109 CE LYS A 8 -0.515 -1.074 3.149 1.00 1.00 C ATOM 110 NZ LYS A 8 -0.319 -0.949 4.611 1.00 1.00 N ATOM 0 H LYS A 8 -4.017 0.183 -0.759 1.00 1.00 H new ATOM 0 HA LYS A 8 -4.556 2.189 1.376 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -3.857 0.795 3.032 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -4.771 -0.309 2.024 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -2.837 -1.565 2.245 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -2.390 -0.645 0.822 1.00 1.00 H new ATOM 0 HD2 LYS A 8 -0.885 0.702 1.981 1.00 1.00 H new ATOM 0 HD3 LYS A 8 -1.797 0.630 3.476 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -0.940 -2.050 2.915 1.00 1.00 H new ATOM 0 HE3 LYS A 8 0.447 -1.015 2.641 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 0.312 -1.707 4.943 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 0.107 -0.025 4.826 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -1.238 -1.028 5.092 1.00 1.00 H new ATOM 119 N TYR A 9 -2.397 3.216 1.001 1.00 1.00 N ATOM 120 CA TYR A 9 -1.152 3.909 0.716 1.00 1.00 C ATOM 121 C TYR A 9 -0.794 4.882 1.841 1.00 1.00 C ATOM 122 O TYR A 9 -1.678 5.423 2.502 1.00 1.00 O ATOM 123 CB TYR A 9 -1.396 4.702 -0.570 1.00 1.00 C ATOM 124 CG TYR A 9 -2.739 5.434 -0.603 1.00 1.00 C ATOM 125 CD1 TYR A 9 -3.916 4.714 -0.659 1.00 1.00 C ATOM 126 CD2 TYR A 9 -2.774 6.814 -0.578 1.00 1.00 C ATOM 127 CE1 TYR A 9 -5.179 5.404 -0.691 1.00 1.00 C ATOM 128 CE2 TYR A 9 -4.038 7.503 -0.610 1.00 1.00 C ATOM 129 CZ TYR A 9 -5.179 6.763 -0.665 1.00 1.00 C ATOM 130 OH TYR A 9 -6.373 7.414 -0.694 1.00 1.00 O ATOM 0 H TYR A 9 -3.074 3.759 1.536 1.00 1.00 H new ATOM 0 HA TYR A 9 -0.331 3.198 0.620 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.594 5.430 -0.694 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -1.343 4.022 -1.420 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -3.889 3.635 -0.679 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -1.853 7.377 -0.534 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -6.107 4.853 -0.735 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -4.080 8.582 -0.591 1.00 1.00 H new ATOM 0 HH TYR A 9 -6.225 8.359 -0.909 1.00 1.00 H new ATOM 139 N ALA A 10 0.504 5.074 2.024 1.00 1.00 N ATOM 140 CA ALA A 10 0.989 5.972 3.059 1.00 1.00 C ATOM 141 C ALA A 10 2.444 6.345 2.763 1.00 1.00 C ATOM 142 O ALA A 10 3.089 5.721 1.921 1.00 1.00 O ATOM 143 CB ALA A 10 0.824 5.309 4.428 1.00 1.00 C ATOM 0 H ALA A 10 1.235 4.623 1.473 1.00 1.00 H new ATOM 0 HA ALA A 10 0.408 6.894 3.071 1.00 1.00 H new ATOM 0 HB1 ALA A 10 1.188 5.982 5.204 1.00 1.00 H new ATOM 0 HB2 ALA A 10 -0.230 5.090 4.602 1.00 1.00 H new ATOM 0 HB3 ALA A 10 1.396 4.382 4.455 1.00 1.00 H new ATOM 149 N CYS A 11 2.915 7.361 3.470 1.00 1.00 N ATOM 150 CA CYS A 11 4.281 7.825 3.294 1.00 1.00 C ATOM 151 C CYS A 11 5.222 6.633 3.487 1.00 1.00 C ATOM 152 O CYS A 11 4.851 5.640 4.109 1.00 1.00 O ATOM 153 CB CYS A 11 4.615 8.975 4.246 1.00 1.00 C ATOM 154 SG CYS A 11 5.045 8.316 5.897 1.00 1.00 S ATOM 0 H CYS A 11 2.376 7.876 4.166 1.00 1.00 H new ATOM 0 HA CYS A 11 4.405 8.226 2.288 1.00 1.00 H new ATOM 0 HB2 CYS A 11 5.447 9.556 3.849 1.00 1.00 H new ATOM 0 HB3 CYS A 11 3.764 9.651 4.326 1.00 1.00 H new ATOM 0 HG CYS A 11 3.997 8.353 6.665 1.00 1.00 H new ATOM 158 N ASP A 12 6.421 6.773 2.942 1.00 1.00 N ATOM 159 CA ASP A 12 7.417 5.721 3.045 1.00 1.00 C ATOM 160 C ASP A 12 7.953 5.671 4.477 1.00 1.00 C ATOM 161 O ASP A 12 8.638 4.722 4.854 1.00 1.00 O ATOM 162 CB ASP A 12 8.598 5.984 2.108 1.00 1.00 C ATOM 163 CG ASP A 12 8.976 4.814 1.199 1.00 1.00 C ATOM 164 OD1 ASP A 12 8.549 3.671 1.418 1.00 1.00 O ATOM 165 OD2 ASP A 12 9.756 5.116 0.216 1.00 1.00 O ATOM 0 H ASP A 12 6.725 7.599 2.427 1.00 1.00 H new ATOM 0 HA ASP A 12 6.941 4.780 2.769 1.00 1.00 H new ATOM 0 HB2 ASP A 12 8.363 6.847 1.485 1.00 1.00 H new ATOM 0 HB3 ASP A 12 9.467 6.252 2.709 1.00 1.00 H new ATOM 170 N SER A 13 7.621 6.705 5.236 1.00 1.00 N ATOM 171 CA SER A 13 8.060 6.792 6.618 1.00 1.00 C ATOM 172 C SER A 13 6.926 6.367 7.554 1.00 1.00 C ATOM 173 O SER A 13 6.891 6.772 8.715 1.00 1.00 O ATOM 174 CB SER A 13 8.527 8.207 6.960 1.00 1.00 C ATOM 175 OG SER A 13 9.919 8.251 7.265 1.00 1.00 O ATOM 0 H SER A 13 7.052 7.490 4.919 1.00 1.00 H new ATOM 0 HA SER A 13 8.906 6.118 6.751 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.319 8.870 6.121 1.00 1.00 H new ATOM 0 HB3 SER A 13 7.957 8.581 7.811 1.00 1.00 H new ATOM 0 HG SER A 13 10.117 9.066 7.773 1.00 1.00 H new ATOM 180 N CYS A 14 6.029 5.554 7.015 1.00 1.00 N ATOM 181 CA CYS A 14 4.898 5.070 7.787 1.00 1.00 C ATOM 182 C CYS A 14 4.548 3.664 7.297 1.00 1.00 C ATOM 183 O CYS A 14 4.434 2.734 8.094 1.00 1.00 O ATOM 184 CB CYS A 14 3.702 6.020 7.698 1.00 1.00 C ATOM 185 SG CYS A 14 3.963 7.460 8.797 1.00 1.00 S ATOM 0 H CYS A 14 6.063 5.218 6.052 1.00 1.00 H new ATOM 0 HA CYS A 14 5.167 5.029 8.843 1.00 1.00 H new ATOM 0 HB2 CYS A 14 3.570 6.356 6.670 1.00 1.00 H new ATOM 0 HB3 CYS A 14 2.789 5.496 7.982 1.00 1.00 H new ATOM 0 HG CYS A 14 4.713 8.335 8.195 1.00 1.00 H new ATOM 189 N ILE A 15 4.386 3.553 5.986 1.00 1.00 N ATOM 190 CA ILE A 15 4.052 2.275 5.379 1.00 1.00 C ATOM 191 C ILE A 15 5.144 1.256 5.710 1.00 1.00 C ATOM 192 O ILE A 15 4.894 0.052 5.717 1.00 1.00 O ATOM 193 CB ILE A 15 3.800 2.445 3.879 1.00 1.00 C ATOM 194 CG1 ILE A 15 3.079 1.225 3.303 1.00 1.00 C ATOM 195 CG2 ILE A 15 5.104 2.743 3.136 1.00 1.00 C ATOM 196 CD1 ILE A 15 1.833 1.645 2.520 1.00 1.00 C ATOM 0 H ILE A 15 4.480 4.327 5.328 1.00 1.00 H new ATOM 0 HA ILE A 15 3.121 1.888 5.793 1.00 1.00 H new ATOM 0 HB ILE A 15 3.144 3.304 3.737 1.00 1.00 H new ATOM 0 HG12 ILE A 15 3.755 0.673 2.650 1.00 1.00 H new ATOM 0 HG13 ILE A 15 2.795 0.550 4.111 1.00 1.00 H new ATOM 0 HG21 ILE A 15 4.898 2.859 2.072 1.00 1.00 H new ATOM 0 HG22 ILE A 15 5.542 3.663 3.524 1.00 1.00 H new ATOM 0 HG23 ILE A 15 5.803 1.919 3.282 1.00 1.00 H new ATOM 0 HD11 ILE A 15 1.338 0.759 2.121 1.00 1.00 H new ATOM 0 HD12 ILE A 15 1.149 2.175 3.182 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.123 2.300 1.698 1.00 1.00 H new ATOM 207 N LYS A 16 6.333 1.778 5.974 1.00 1.00 N ATOM 208 CA LYS A 16 7.465 0.928 6.303 1.00 1.00 C ATOM 209 C LYS A 16 7.512 0.712 7.817 1.00 1.00 C ATOM 210 O LYS A 16 8.149 -0.225 8.295 1.00 1.00 O ATOM 211 CB LYS A 16 8.757 1.509 5.725 1.00 1.00 C ATOM 212 CG LYS A 16 9.380 0.554 4.704 1.00 1.00 C ATOM 213 CD LYS A 16 10.479 1.250 3.901 1.00 1.00 C ATOM 214 CE LYS A 16 11.793 0.469 3.977 1.00 1.00 C ATOM 215 NZ LYS A 16 11.706 -0.770 3.171 1.00 1.00 N ATOM 0 H LYS A 16 6.537 2.777 5.967 1.00 1.00 H new ATOM 0 HA LYS A 16 7.350 -0.054 5.844 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.548 2.468 5.251 1.00 1.00 H new ATOM 0 HB3 LYS A 16 9.466 1.699 6.530 1.00 1.00 H new ATOM 0 HG2 LYS A 16 9.794 -0.313 5.218 1.00 1.00 H new ATOM 0 HG3 LYS A 16 8.609 0.186 4.028 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.169 1.346 2.861 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.629 2.260 4.283 1.00 1.00 H new ATOM 0 HE2 LYS A 16 12.613 1.089 3.615 1.00 1.00 H new ATOM 0 HE3 LYS A 16 12.016 0.220 5.015 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.605 -1.288 3.233 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 10.936 -1.367 3.535 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.515 -0.526 2.178 1.00 1.00 H new ATOM 224 N SER A 17 6.828 1.595 8.530 1.00 1.00 N ATOM 225 CA SER A 17 6.783 1.513 9.980 1.00 1.00 C ATOM 226 C SER A 17 5.456 0.897 10.428 1.00 1.00 C ATOM 227 O SER A 17 5.399 -0.282 10.772 1.00 1.00 O ATOM 228 CB SER A 17 6.970 2.892 10.616 1.00 1.00 C ATOM 229 OG SER A 17 6.635 2.892 12.001 1.00 1.00 O ATOM 0 H SER A 17 6.300 2.371 8.130 1.00 1.00 H new ATOM 0 HA SER A 17 7.603 0.876 10.312 1.00 1.00 H new ATOM 0 HB2 SER A 17 8.005 3.210 10.494 1.00 1.00 H new ATOM 0 HB3 SER A 17 6.349 3.619 10.093 1.00 1.00 H new ATOM 0 HG SER A 17 6.769 3.790 12.370 1.00 1.00 H new ATOM 234 N HIS A 18 4.421 1.724 10.410 1.00 1.00 N ATOM 235 CA HIS A 18 3.098 1.276 10.811 1.00 1.00 C ATOM 236 C HIS A 18 2.266 2.475 11.268 1.00 1.00 C ATOM 237 O HIS A 18 1.036 2.428 11.247 1.00 1.00 O ATOM 238 CB HIS A 18 3.196 0.181 11.876 1.00 1.00 C ATOM 239 CG HIS A 18 1.985 0.090 12.774 1.00 1.00 C ATOM 240 ND1 HIS A 18 0.653 0.082 12.478 1.00 1.00 N flip ATOM 241 CD2 HIS A 18 2.079 -0.008 14.151 1.00 1.00 C flip ATOM 242 CE1 HIS A 18 -0.029 -0.016 13.612 1.00 1.00 C flip ATOM 243 NE2 HIS A 18 0.853 -0.071 14.651 1.00 1.00 N flip ATOM 0 H HIS A 18 4.472 2.702 10.124 1.00 1.00 H new ATOM 0 HA HIS A 18 2.587 0.829 9.958 1.00 1.00 H new ATOM 0 HB2 HIS A 18 3.343 -0.780 11.383 1.00 1.00 H new ATOM 0 HB3 HIS A 18 4.078 0.363 12.490 1.00 1.00 H new ATOM 0 HD2 HIS A 18 2.996 -0.030 14.722 1.00 1.00 H new ATOM 0 HE1 HIS A 18 -1.105 -0.047 13.698 1.00 1.00 H new ATOM 0 HE2 HIS A 18 0.612 -0.147 15.639 1.00 1.00 H new ATOM 250 N LYS A 19 2.969 3.524 11.671 1.00 1.00 N ATOM 251 CA LYS A 19 2.311 4.733 12.133 1.00 1.00 C ATOM 252 C LYS A 19 1.302 5.194 11.079 1.00 1.00 C ATOM 253 O LYS A 19 0.385 5.955 11.382 1.00 1.00 O ATOM 254 CB LYS A 19 3.345 5.800 12.500 1.00 1.00 C ATOM 255 CG LYS A 19 4.100 5.415 13.774 1.00 1.00 C ATOM 256 CD LYS A 19 4.129 6.578 14.767 1.00 1.00 C ATOM 257 CE LYS A 19 5.018 6.253 15.968 1.00 1.00 C ATOM 258 NZ LYS A 19 4.215 6.212 17.211 1.00 1.00 N ATOM 0 H LYS A 19 3.988 3.561 11.687 1.00 1.00 H new ATOM 0 HA LYS A 19 1.752 4.535 13.047 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.050 5.926 11.679 1.00 1.00 H new ATOM 0 HB3 LYS A 19 2.848 6.759 12.643 1.00 1.00 H new ATOM 0 HG2 LYS A 19 3.624 4.550 14.236 1.00 1.00 H new ATOM 0 HG3 LYS A 19 5.119 5.122 13.522 1.00 1.00 H new ATOM 0 HD2 LYS A 19 4.497 7.476 14.270 1.00 1.00 H new ATOM 0 HD3 LYS A 19 3.117 6.795 15.108 1.00 1.00 H new ATOM 0 HE2 LYS A 19 5.510 5.293 15.814 1.00 1.00 H new ATOM 0 HE3 LYS A 19 5.804 7.003 16.060 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 4.834 5.990 18.017 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.765 7.137 17.364 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 3.481 5.480 17.126 1.00 1.00 H new ATOM 267 N ALA A 20 1.505 4.712 9.861 1.00 1.00 N ATOM 268 CA ALA A 20 0.624 5.064 8.760 1.00 1.00 C ATOM 269 C ALA A 20 -0.828 5.036 9.245 1.00 1.00 C ATOM 270 O ALA A 20 -1.676 5.752 8.715 1.00 1.00 O ATOM 271 CB ALA A 20 0.865 4.111 7.588 1.00 1.00 C ATOM 0 H ALA A 20 2.267 4.081 9.613 1.00 1.00 H new ATOM 0 HA ALA A 20 0.835 6.074 8.408 1.00 1.00 H new ATOM 0 HB1 ALA A 20 0.204 4.375 6.762 1.00 1.00 H new ATOM 0 HB2 ALA A 20 1.902 4.190 7.262 1.00 1.00 H new ATOM 0 HB3 ALA A 20 0.661 3.088 7.903 1.00 1.00 H new ATOM 277 N ALA A 21 -1.068 4.202 10.246 1.00 1.00 N ATOM 278 CA ALA A 21 -2.401 4.073 10.809 1.00 1.00 C ATOM 279 C ALA A 21 -3.092 5.438 10.793 1.00 1.00 C ATOM 280 O ALA A 21 -4.301 5.524 10.587 1.00 1.00 O ATOM 281 CB ALA A 21 -2.306 3.483 12.217 1.00 1.00 C ATOM 0 H ALA A 21 -0.362 3.609 10.682 1.00 1.00 H new ATOM 0 HA ALA A 21 -3.006 3.391 10.211 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -3.306 3.386 12.639 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -1.836 2.501 12.169 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.708 4.141 12.848 1.00 1.00 H new ATOM 287 N GLN A 22 -2.293 6.472 11.013 1.00 1.00 N ATOM 288 CA GLN A 22 -2.813 7.829 11.028 1.00 1.00 C ATOM 289 C GLN A 22 -1.701 8.826 10.693 1.00 1.00 C ATOM 290 O GLN A 22 -1.603 9.884 11.312 1.00 1.00 O ATOM 291 CB GLN A 22 -3.453 8.157 12.377 1.00 1.00 C ATOM 292 CG GLN A 22 -4.947 7.826 12.370 1.00 1.00 C ATOM 293 CD GLN A 22 -5.217 6.495 13.074 1.00 1.00 C ATOM 294 OE1 GLN A 22 -5.875 5.609 12.552 1.00 1.00 O ATOM 295 NE2 GLN A 22 -4.676 6.404 14.285 1.00 1.00 N ATOM 0 H GLN A 22 -1.290 6.397 11.182 1.00 1.00 H new ATOM 0 HA GLN A 22 -3.589 7.908 10.267 1.00 1.00 H new ATOM 0 HB2 GLN A 22 -2.956 7.593 13.166 1.00 1.00 H new ATOM 0 HB3 GLN A 22 -3.312 9.214 12.603 1.00 1.00 H new ATOM 0 HG2 GLN A 22 -5.502 8.623 12.865 1.00 1.00 H new ATOM 0 HG3 GLN A 22 -5.308 7.778 11.343 1.00 1.00 H new ATOM 0 HE21 GLN A 22 -4.137 7.183 14.662 1.00 1.00 H new ATOM 0 HE22 GLN A 22 -4.800 5.555 14.837 1.00 1.00 H new ATOM 302 N CYS A 23 -0.892 8.453 9.712 1.00 1.00 N ATOM 303 CA CYS A 23 0.208 9.301 9.286 1.00 1.00 C ATOM 304 C CYS A 23 -0.304 10.740 9.189 1.00 1.00 C ATOM 305 O CYS A 23 -1.487 10.966 8.939 1.00 1.00 O ATOM 306 CB CYS A 23 0.815 8.822 7.965 1.00 1.00 C ATOM 307 SG CYS A 23 1.683 10.203 7.137 1.00 1.00 S ATOM 0 H CYS A 23 -0.977 7.575 9.200 1.00 1.00 H new ATOM 0 HA CYS A 23 1.013 9.251 10.019 1.00 1.00 H new ATOM 0 HB2 CYS A 23 1.511 8.004 8.151 1.00 1.00 H new ATOM 0 HB3 CYS A 23 0.031 8.433 7.315 1.00 1.00 H new ATOM 0 HG CYS A 23 2.784 10.469 7.776 1.00 1.00 H new ATOM 311 N GLU A 24 0.613 11.675 9.393 1.00 1.00 N ATOM 312 CA GLU A 24 0.269 13.085 9.331 1.00 1.00 C ATOM 313 C GLU A 24 1.471 13.905 8.858 1.00 1.00 C ATOM 314 O GLU A 24 1.544 15.108 9.108 1.00 1.00 O ATOM 315 CB GLU A 24 -0.237 13.585 10.686 1.00 1.00 C ATOM 316 CG GLU A 24 0.613 13.027 11.829 1.00 1.00 C ATOM 317 CD GLU A 24 1.037 14.139 12.791 1.00 1.00 C ATOM 318 OE1 GLU A 24 2.233 14.284 13.082 1.00 1.00 O ATOM 319 OE2 GLU A 24 0.072 14.867 13.242 1.00 1.00 O ATOM 0 H GLU A 24 1.593 11.483 9.601 1.00 1.00 H new ATOM 0 HA GLU A 24 -0.538 13.211 8.609 1.00 1.00 H new ATOM 0 HB2 GLU A 24 -0.212 14.674 10.708 1.00 1.00 H new ATOM 0 HB3 GLU A 24 -1.277 13.287 10.822 1.00 1.00 H new ATOM 0 HG2 GLU A 24 0.048 12.269 12.371 1.00 1.00 H new ATOM 0 HG3 GLU A 24 1.497 12.536 11.423 1.00 1.00 H new ATOM 325 N HIS A 25 2.383 13.222 8.183 1.00 1.00 N ATOM 326 CA HIS A 25 3.578 13.871 7.673 1.00 1.00 C ATOM 327 C HIS A 25 3.302 14.431 6.276 1.00 1.00 C ATOM 328 O HIS A 25 2.473 13.895 5.541 1.00 1.00 O ATOM 329 CB HIS A 25 4.772 12.914 7.702 1.00 1.00 C ATOM 330 CG HIS A 25 4.845 12.062 8.946 1.00 1.00 C ATOM 331 ND1 HIS A 25 4.320 10.783 9.011 1.00 1.00 N ATOM 332 CD2 HIS A 25 5.387 12.318 10.171 1.00 1.00 C ATOM 333 CE1 HIS A 25 4.541 10.301 10.225 1.00 1.00 C ATOM 334 NE2 HIS A 25 5.202 11.254 10.943 1.00 1.00 N ATOM 0 H HIS A 25 2.318 12.225 7.977 1.00 1.00 H new ATOM 0 HA HIS A 25 3.843 14.709 8.317 1.00 1.00 H new ATOM 0 HB2 HIS A 25 4.723 12.262 6.830 1.00 1.00 H new ATOM 0 HB3 HIS A 25 5.691 13.493 7.616 1.00 1.00 H new ATOM 0 HD2 HIS A 25 5.883 13.232 10.464 1.00 1.00 H new ATOM 0 HE1 HIS A 25 4.249 9.325 10.583 1.00 1.00 H new ATOM 0 HE2 HIS A 25 5.504 11.164 11.913 1.00 1.00 H new ATOM 341 N ASN A 26 4.011 15.501 5.950 1.00 1.00 N ATOM 342 CA ASN A 26 3.852 16.139 4.655 1.00 1.00 C ATOM 343 C ASN A 26 5.038 15.771 3.761 1.00 1.00 C ATOM 344 O ASN A 26 4.881 15.609 2.552 1.00 1.00 O ATOM 345 CB ASN A 26 3.819 17.662 4.791 1.00 1.00 C ATOM 346 CG ASN A 26 4.890 18.149 5.770 1.00 1.00 C ATOM 347 OD1 ASN A 26 4.724 18.121 6.977 1.00 1.00 O ATOM 348 ND2 ASN A 26 5.996 18.596 5.182 1.00 1.00 N ATOM 0 H ASN A 26 4.698 15.943 6.561 1.00 1.00 H new ATOM 0 HA ASN A 26 2.912 15.795 4.223 1.00 1.00 H new ATOM 0 HB2 ASN A 26 3.977 18.121 3.815 1.00 1.00 H new ATOM 0 HB3 ASN A 26 2.835 17.979 5.136 1.00 1.00 H new ATOM 0 HD21 ASN A 26 6.770 18.943 5.748 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.070 18.592 4.165 1.00 1.00 H new ATOM 354 N ASP A 27 6.197 15.649 4.390 1.00 1.00 N ATOM 355 CA ASP A 27 7.409 15.303 3.668 1.00 1.00 C ATOM 356 C ASP A 27 7.426 13.797 3.400 1.00 1.00 C ATOM 357 O ASP A 27 6.508 13.082 3.800 1.00 1.00 O ATOM 358 CB ASP A 27 8.656 15.653 4.481 1.00 1.00 C ATOM 359 CG ASP A 27 9.354 16.951 4.069 1.00 1.00 C ATOM 360 OD1 ASP A 27 8.906 17.654 3.152 1.00 1.00 O ATOM 361 OD2 ASP A 27 10.417 17.236 4.743 1.00 1.00 O ATOM 0 H ASP A 27 6.323 15.784 5.393 1.00 1.00 H new ATOM 0 HA ASP A 27 7.418 15.868 2.736 1.00 1.00 H new ATOM 0 HB2 ASP A 27 8.377 15.726 5.532 1.00 1.00 H new ATOM 0 HB3 ASP A 27 9.368 14.832 4.396 1.00 1.00 H new ATOM 366 N ARG A 28 8.480 13.358 2.728 1.00 1.00 N ATOM 367 CA ARG A 28 8.628 11.950 2.404 1.00 1.00 C ATOM 368 C ARG A 28 7.719 11.577 1.231 1.00 1.00 C ATOM 369 O ARG A 28 6.665 12.180 1.042 1.00 1.00 O ATOM 370 CB ARG A 28 8.285 11.068 3.606 1.00 1.00 C ATOM 371 CG ARG A 28 9.432 10.108 3.927 1.00 1.00 C ATOM 372 CD ARG A 28 10.090 10.467 5.261 1.00 1.00 C ATOM 373 NE ARG A 28 11.049 11.579 5.068 1.00 1.00 N ATOM 374 CZ ARG A 28 12.246 11.449 4.459 1.00 1.00 C ATOM 375 NH1 ARG A 28 12.643 10.252 3.975 1.00 1.00 N ATOM 376 NH2 ARG A 28 13.023 12.510 4.342 1.00 1.00 N ATOM 0 H ARG A 28 9.240 13.953 2.399 1.00 1.00 H new ATOM 0 HA ARG A 28 9.669 11.781 2.130 1.00 1.00 H new ATOM 0 HB2 ARG A 28 8.077 11.694 4.473 1.00 1.00 H new ATOM 0 HB3 ARG A 28 7.378 10.500 3.398 1.00 1.00 H new ATOM 0 HG2 ARG A 28 9.055 9.086 3.967 1.00 1.00 H new ATOM 0 HG3 ARG A 28 10.175 10.143 3.130 1.00 1.00 H new ATOM 0 HD2 ARG A 28 9.329 10.754 5.986 1.00 1.00 H new ATOM 0 HD3 ARG A 28 10.606 9.597 5.668 1.00 1.00 H new ATOM 0 HE ARG A 28 10.788 12.501 5.417 1.00 1.00 H new ATOM 0 HH11 ARG A 28 12.036 9.437 4.068 1.00 1.00 H new ATOM 0 HH12 ARG A 28 13.550 10.163 3.516 1.00 1.00 H new ATOM 0 HH21 ARG A 28 12.715 13.410 4.709 1.00 1.00 H new ATOM 0 HH22 ARG A 28 13.931 12.429 3.884 1.00 1.00 H new ATOM 385 N PRO A 29 8.174 10.557 0.453 1.00 1.00 N ATOM 386 CA PRO A 29 7.414 10.096 -0.696 1.00 1.00 C ATOM 387 C PRO A 29 6.204 9.269 -0.258 1.00 1.00 C ATOM 388 O PRO A 29 6.277 8.527 0.721 1.00 1.00 O ATOM 389 CB PRO A 29 8.406 9.303 -1.530 1.00 1.00 C ATOM 390 CG PRO A 29 9.554 8.957 -0.597 1.00 1.00 C ATOM 391 CD PRO A 29 9.419 9.820 0.647 1.00 1.00 C ATOM 0 HA PRO A 29 6.991 10.915 -1.277 1.00 1.00 H new ATOM 0 HB2 PRO A 29 7.945 8.401 -1.932 1.00 1.00 H new ATOM 0 HB3 PRO A 29 8.757 9.888 -2.380 1.00 1.00 H new ATOM 0 HG2 PRO A 29 9.526 7.900 -0.333 1.00 1.00 H new ATOM 0 HG3 PRO A 29 10.511 9.139 -1.086 1.00 1.00 H new ATOM 0 HD2 PRO A 29 9.382 9.210 1.550 1.00 1.00 H new ATOM 0 HD3 PRO A 29 10.267 10.496 0.754 1.00 1.00 H new ATOM 396 N LEU A 30 5.120 9.424 -1.003 1.00 1.00 N ATOM 397 CA LEU A 30 3.896 8.699 -0.703 1.00 1.00 C ATOM 398 C LEU A 30 3.933 7.336 -1.397 1.00 1.00 C ATOM 399 O LEU A 30 4.002 7.261 -2.623 1.00 1.00 O ATOM 400 CB LEU A 30 2.672 9.542 -1.066 1.00 1.00 C ATOM 401 CG LEU A 30 1.440 9.352 -0.179 1.00 1.00 C ATOM 402 CD1 LEU A 30 1.825 9.353 1.301 1.00 1.00 C ATOM 403 CD2 LEU A 30 0.371 10.400 -0.495 1.00 1.00 C ATOM 0 H LEU A 30 5.063 10.041 -1.814 1.00 1.00 H new ATOM 0 HA LEU A 30 3.817 8.510 0.368 1.00 1.00 H new ATOM 0 HB2 LEU A 30 2.958 10.593 -1.036 1.00 1.00 H new ATOM 0 HB3 LEU A 30 2.392 9.317 -2.095 1.00 1.00 H new ATOM 0 HG LEU A 30 1.008 8.376 -0.398 1.00 1.00 H new ATOM 0 HD11 LEU A 30 0.931 9.216 1.910 1.00 1.00 H new ATOM 0 HD12 LEU A 30 2.524 8.540 1.496 1.00 1.00 H new ATOM 0 HD13 LEU A 30 2.294 10.304 1.554 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -0.494 10.243 0.149 1.00 1.00 H new ATOM 0 HD22 LEU A 30 0.776 11.397 -0.322 1.00 1.00 H new ATOM 0 HD23 LEU A 30 0.068 10.308 -1.538 1.00 1.00 H new ATOM 414 N LYS A 31 3.884 6.292 -0.584 1.00 1.00 N ATOM 415 CA LYS A 31 3.910 4.935 -1.104 1.00 1.00 C ATOM 416 C LYS A 31 2.481 4.392 -1.172 1.00 1.00 C ATOM 417 O LYS A 31 1.591 4.890 -0.483 1.00 1.00 O ATOM 418 CB LYS A 31 4.862 4.065 -0.282 1.00 1.00 C ATOM 419 CG LYS A 31 6.078 3.649 -1.110 1.00 1.00 C ATOM 420 CD LYS A 31 6.544 2.241 -0.732 1.00 1.00 C ATOM 421 CE LYS A 31 6.930 1.439 -1.977 1.00 1.00 C ATOM 422 NZ LYS A 31 8.165 0.661 -1.729 1.00 1.00 N ATOM 0 H LYS A 31 3.826 6.358 0.432 1.00 1.00 H new ATOM 0 HA LYS A 31 4.303 4.923 -2.120 1.00 1.00 H new ATOM 0 HB2 LYS A 31 5.190 4.613 0.602 1.00 1.00 H new ATOM 0 HB3 LYS A 31 4.337 3.177 0.070 1.00 1.00 H new ATOM 0 HG2 LYS A 31 5.828 3.681 -2.171 1.00 1.00 H new ATOM 0 HG3 LYS A 31 6.890 4.359 -0.952 1.00 1.00 H new ATOM 0 HD2 LYS A 31 7.398 2.305 -0.057 1.00 1.00 H new ATOM 0 HD3 LYS A 31 5.750 1.724 -0.193 1.00 1.00 H new ATOM 0 HE2 LYS A 31 6.117 0.766 -2.250 1.00 1.00 H new ATOM 0 HE3 LYS A 31 7.081 2.114 -2.819 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 8.413 0.122 -2.583 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 8.942 1.310 -1.491 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 8.008 0.003 -0.939 1.00 1.00 H new ATOM 431 N ILE A 32 2.306 3.378 -2.007 1.00 1.00 N ATOM 432 CA ILE A 32 1.002 2.762 -2.172 1.00 1.00 C ATOM 433 C ILE A 32 1.155 1.239 -2.148 1.00 1.00 C ATOM 434 O ILE A 32 2.251 0.719 -2.348 1.00 1.00 O ATOM 435 CB ILE A 32 0.316 3.291 -3.433 1.00 1.00 C ATOM 436 CG1 ILE A 32 -0.547 2.207 -4.084 1.00 1.00 C ATOM 437 CG2 ILE A 32 1.338 3.873 -4.411 1.00 1.00 C ATOM 438 CD1 ILE A 32 -1.165 2.710 -5.390 1.00 1.00 C ATOM 0 H ILE A 32 3.046 2.968 -2.576 1.00 1.00 H new ATOM 0 HA ILE A 32 0.346 3.030 -1.343 1.00 1.00 H new ATOM 0 HB ILE A 32 -0.351 4.103 -3.143 1.00 1.00 H new ATOM 0 HG12 ILE A 32 0.060 1.323 -4.281 1.00 1.00 H new ATOM 0 HG13 ILE A 32 -1.337 1.904 -3.397 1.00 1.00 H new ATOM 0 HG21 ILE A 32 0.823 4.242 -5.298 1.00 1.00 H new ATOM 0 HG22 ILE A 32 1.872 4.695 -3.933 1.00 1.00 H new ATOM 0 HG23 ILE A 32 2.048 3.098 -4.699 1.00 1.00 H new ATOM 0 HD11 ILE A 32 -1.773 1.921 -5.832 1.00 1.00 H new ATOM 0 HD12 ILE A 32 -1.791 3.579 -5.186 1.00 1.00 H new ATOM 0 HD13 ILE A 32 -0.372 2.989 -6.084 1.00 1.00 H new ATOM 449 N LEU A 33 0.039 0.568 -1.902 1.00 1.00 N ATOM 450 CA LEU A 33 0.035 -0.884 -1.850 1.00 1.00 C ATOM 451 C LEU A 33 -1.407 -1.382 -1.735 1.00 1.00 C ATOM 452 O LEU A 33 -2.304 -0.619 -1.378 1.00 1.00 O ATOM 453 CB LEU A 33 0.949 -1.382 -0.728 1.00 1.00 C ATOM 454 CG LEU A 33 1.803 -2.609 -1.053 1.00 1.00 C ATOM 455 CD1 LEU A 33 0.971 -3.891 -0.978 1.00 1.00 C ATOM 456 CD2 LEU A 33 2.493 -2.451 -2.410 1.00 1.00 C ATOM 0 H LEU A 33 -0.869 1.003 -1.737 1.00 1.00 H new ATOM 0 HA LEU A 33 0.444 -1.300 -2.771 1.00 1.00 H new ATOM 0 HB2 LEU A 33 1.614 -0.568 -0.439 1.00 1.00 H new ATOM 0 HB3 LEU A 33 0.332 -1.613 0.140 1.00 1.00 H new ATOM 0 HG LEU A 33 2.587 -2.690 -0.300 1.00 1.00 H new ATOM 0 HD11 LEU A 33 1.602 -4.748 -1.213 1.00 1.00 H new ATOM 0 HD12 LEU A 33 0.566 -4.004 0.028 1.00 1.00 H new ATOM 0 HD13 LEU A 33 0.152 -3.836 -1.695 1.00 1.00 H new ATOM 0 HD21 LEU A 33 3.094 -3.336 -2.618 1.00 1.00 H new ATOM 0 HD22 LEU A 33 1.740 -2.332 -3.189 1.00 1.00 H new ATOM 0 HD23 LEU A 33 3.137 -1.572 -2.391 1.00 1.00 H new