USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 265 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 NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 145:sc= 0.014 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= 1.21 (180deg=1.05) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00971 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.023 6.107 -5.375 1.00 0.00 N ATOM 2 CA GLY A 1 -19.719 5.114 -4.528 1.00 0.00 C ATOM 3 C GLY A 1 -18.939 3.810 -4.450 1.00 0.00 C ATOM 4 O GLY A 1 -18.355 3.377 -5.446 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.724 6.677 -5.890 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.444 6.729 -4.776 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.411 5.614 -6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.855 5.520 -3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.713 4.922 -4.931 1.00 0.00 H new ATOM 10 N SER A 2 -18.940 3.172 -3.274 1.00 0.00 N ATOM 11 CA SER A 2 -18.186 1.937 -2.974 1.00 0.00 C ATOM 12 C SER A 2 -19.033 0.921 -2.193 1.00 0.00 C ATOM 13 O SER A 2 -19.950 1.298 -1.456 1.00 0.00 O ATOM 14 CB SER A 2 -16.918 2.262 -2.169 1.00 0.00 C ATOM 15 OG SER A 2 -16.070 3.150 -2.885 1.00 0.00 O ATOM 0 H SER A 2 -19.481 3.507 -2.476 1.00 0.00 H new ATOM 0 HA SER A 2 -17.913 1.492 -3.931 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.195 2.709 -1.214 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.379 1.341 -1.946 1.00 0.00 H new ATOM 0 HG SER A 2 -15.271 3.342 -2.350 1.00 0.00 H new ATOM 21 N SER A 3 -18.717 -0.368 -2.336 1.00 0.00 N ATOM 22 CA SER A 3 -19.407 -1.491 -1.674 1.00 0.00 C ATOM 23 C SER A 3 -18.462 -2.668 -1.375 1.00 0.00 C ATOM 24 O SER A 3 -17.373 -2.779 -1.949 1.00 0.00 O ATOM 25 CB SER A 3 -20.596 -1.959 -2.530 1.00 0.00 C ATOM 26 OG SER A 3 -20.176 -2.398 -3.815 1.00 0.00 O ATOM 0 H SER A 3 -17.950 -0.675 -2.934 1.00 0.00 H new ATOM 0 HA SER A 3 -19.773 -1.127 -0.714 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.115 -2.770 -2.020 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.310 -1.143 -2.639 1.00 0.00 H new ATOM 0 HG SER A 3 -20.956 -2.690 -4.332 1.00 0.00 H new ATOM 32 N GLY A 4 -18.877 -3.558 -0.464 1.00 0.00 N ATOM 33 CA GLY A 4 -18.107 -4.737 -0.047 1.00 0.00 C ATOM 34 C GLY A 4 -16.846 -4.418 0.769 1.00 0.00 C ATOM 35 O GLY A 4 -16.675 -3.311 1.291 1.00 0.00 O ATOM 0 H GLY A 4 -19.775 -3.477 0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.753 -5.386 0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.817 -5.299 -0.935 1.00 0.00 H new ATOM 39 N SER A 5 -15.954 -5.406 0.883 1.00 0.00 N ATOM 40 CA SER A 5 -14.696 -5.353 1.652 1.00 0.00 C ATOM 41 C SER A 5 -13.447 -5.038 0.805 1.00 0.00 C ATOM 42 O SER A 5 -12.315 -5.192 1.275 1.00 0.00 O ATOM 43 CB SER A 5 -14.531 -6.660 2.441 1.00 0.00 C ATOM 44 OG SER A 5 -14.499 -7.777 1.562 1.00 0.00 O ATOM 0 H SER A 5 -16.090 -6.307 0.424 1.00 0.00 H new ATOM 0 HA SER A 5 -14.776 -4.511 2.339 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.612 -6.624 3.025 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.354 -6.770 3.148 1.00 0.00 H new ATOM 0 HG SER A 5 -14.392 -8.600 2.083 1.00 0.00 H new ATOM 50 N SER A 6 -13.628 -4.615 -0.450 1.00 0.00 N ATOM 51 CA SER A 6 -12.550 -4.367 -1.422 1.00 0.00 C ATOM 52 C SER A 6 -11.599 -3.227 -1.017 1.00 0.00 C ATOM 53 O SER A 6 -12.011 -2.233 -0.412 1.00 0.00 O ATOM 54 CB SER A 6 -13.147 -4.064 -2.804 1.00 0.00 C ATOM 55 OG SER A 6 -13.980 -5.133 -3.230 1.00 0.00 O ATOM 0 H SER A 6 -14.555 -4.429 -0.832 1.00 0.00 H new ATOM 0 HA SER A 6 -11.954 -5.279 -1.450 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.723 -3.140 -2.763 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.346 -3.909 -3.527 1.00 0.00 H new ATOM 0 HG SER A 6 -14.355 -4.925 -4.111 1.00 0.00 H new ATOM 61 N GLY A 7 -10.323 -3.357 -1.391 1.00 0.00 N ATOM 62 CA GLY A 7 -9.264 -2.367 -1.157 1.00 0.00 C ATOM 63 C GLY A 7 -7.900 -2.827 -1.687 1.00 0.00 C ATOM 64 O GLY A 7 -7.747 -3.967 -2.134 1.00 0.00 O ATOM 0 H GLY A 7 -9.985 -4.184 -1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.538 -1.427 -1.636 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.186 -2.169 -0.088 1.00 0.00 H new ATOM 68 N TYR A 8 -6.902 -1.945 -1.628 1.00 0.00 N ATOM 69 CA TYR A 8 -5.508 -2.245 -1.995 1.00 0.00 C ATOM 70 C TYR A 8 -4.780 -2.878 -0.803 1.00 0.00 C ATOM 71 O TYR A 8 -5.052 -2.499 0.332 1.00 0.00 O ATOM 72 CB TYR A 8 -4.804 -0.961 -2.456 1.00 0.00 C ATOM 73 CG TYR A 8 -5.447 -0.292 -3.659 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.515 0.611 -3.479 1.00 0.00 C ATOM 75 CD2 TYR A 8 -4.989 -0.587 -4.957 1.00 0.00 C ATOM 76 CE1 TYR A 8 -7.120 1.220 -4.595 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.590 0.024 -6.076 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.658 0.931 -5.897 1.00 0.00 C ATOM 79 OH TYR A 8 -7.247 1.527 -6.970 1.00 0.00 O ATOM 0 H TYR A 8 -7.037 -0.982 -1.319 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.493 -2.957 -2.820 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.787 -0.253 -1.628 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.767 -1.196 -2.697 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.869 0.836 -2.484 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.175 -1.283 -5.096 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.939 1.910 -4.455 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.234 -0.201 -7.070 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.811 1.222 -7.793 1.00 0.00 H new ATOM 89 N VAL A 9 -3.863 -3.828 -1.018 1.00 0.00 N ATOM 90 CA VAL A 9 -3.202 -4.569 0.075 1.00 0.00 C ATOM 91 C VAL A 9 -1.683 -4.654 -0.110 1.00 0.00 C ATOM 92 O VAL A 9 -1.192 -4.883 -1.220 1.00 0.00 O ATOM 93 CB VAL A 9 -3.821 -5.972 0.266 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.218 -6.675 1.487 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.341 -5.924 0.483 1.00 0.00 C ATOM 0 H VAL A 9 -3.555 -4.108 -1.949 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.379 -3.998 0.987 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.600 -6.514 -0.653 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.670 -7.660 1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.142 -6.783 1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.412 -6.082 2.381 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.722 -6.937 0.611 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.563 -5.337 1.374 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.818 -5.464 -0.382 1.00 0.00 H new ATOM 105 N CYS A 10 -0.949 -4.502 0.995 1.00 0.00 N ATOM 106 CA CYS A 10 0.504 -4.633 1.081 1.00 0.00 C ATOM 107 C CYS A 10 0.990 -6.036 0.679 1.00 0.00 C ATOM 108 O CYS A 10 0.456 -7.053 1.123 1.00 0.00 O ATOM 109 CB CYS A 10 0.900 -4.238 2.511 1.00 0.00 C ATOM 110 SG CYS A 10 2.704 -4.124 2.722 1.00 0.00 S ATOM 0 H CYS A 10 -1.373 -4.274 1.894 1.00 0.00 H new ATOM 0 HA CYS A 10 0.995 -3.972 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.446 -3.279 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.500 -4.971 3.212 1.00 0.00 H new ATOM 115 N ALA A 11 2.034 -6.094 -0.145 1.00 0.00 N ATOM 116 CA ALA A 11 2.682 -7.344 -0.549 1.00 0.00 C ATOM 117 C ALA A 11 3.668 -7.877 0.514 1.00 0.00 C ATOM 118 O ALA A 11 4.211 -8.974 0.356 1.00 0.00 O ATOM 119 CB ALA A 11 3.352 -7.119 -1.911 1.00 0.00 C ATOM 0 H ALA A 11 2.461 -5.264 -0.557 1.00 0.00 H new ATOM 0 HA ALA A 11 1.927 -8.125 -0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.842 -8.038 -2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.598 -6.834 -2.645 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.093 -6.324 -1.825 1.00 0.00 H new ATOM 125 N LEU A 12 3.913 -7.107 1.585 1.00 0.00 N ATOM 126 CA LEU A 12 4.935 -7.378 2.598 1.00 0.00 C ATOM 127 C LEU A 12 4.312 -7.756 3.955 1.00 0.00 C ATOM 128 O LEU A 12 4.642 -8.806 4.511 1.00 0.00 O ATOM 129 CB LEU A 12 5.874 -6.164 2.740 1.00 0.00 C ATOM 130 CG LEU A 12 6.577 -5.654 1.462 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.737 -4.700 0.600 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.789 -4.842 1.902 1.00 0.00 C ATOM 0 H LEU A 12 3.387 -6.253 1.772 1.00 0.00 H new ATOM 0 HA LEU A 12 5.518 -8.237 2.266 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.297 -5.339 3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.644 -6.417 3.469 1.00 0.00 H new ATOM 0 HG LEU A 12 6.799 -6.539 0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.314 -4.396 -0.274 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.828 -5.207 0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.472 -3.819 1.185 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.312 -4.464 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.462 -4.004 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.461 -5.476 2.480 1.00 0.00 H new ATOM 144 N CYS A 13 3.399 -6.914 4.460 1.00 0.00 N ATOM 145 CA CYS A 13 2.671 -7.111 5.734 1.00 0.00 C ATOM 146 C CYS A 13 1.158 -7.435 5.604 1.00 0.00 C ATOM 147 O CYS A 13 0.495 -7.707 6.610 1.00 0.00 O ATOM 148 CB CYS A 13 2.962 -5.966 6.715 1.00 0.00 C ATOM 149 SG CYS A 13 2.185 -4.401 6.229 1.00 0.00 S ATOM 0 H CYS A 13 3.135 -6.051 3.984 1.00 0.00 H new ATOM 0 HA CYS A 13 3.074 -8.032 6.154 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.610 -6.247 7.708 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.040 -5.823 6.788 1.00 0.00 H new ATOM 154 N LEU A 14 0.619 -7.455 4.378 1.00 0.00 N ATOM 155 CA LEU A 14 -0.765 -7.843 4.043 1.00 0.00 C ATOM 156 C LEU A 14 -1.868 -6.986 4.717 1.00 0.00 C ATOM 157 O LEU A 14 -3.006 -7.426 4.906 1.00 0.00 O ATOM 158 CB LEU A 14 -0.942 -9.377 4.137 1.00 0.00 C ATOM 159 CG LEU A 14 -0.338 -10.177 2.960 1.00 0.00 C ATOM 160 CD1 LEU A 14 1.184 -10.068 2.813 1.00 0.00 C ATOM 161 CD2 LEU A 14 -0.676 -11.659 3.141 1.00 0.00 C ATOM 0 H LEU A 14 1.157 -7.190 3.553 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.928 -7.588 2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.487 -9.724 5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.007 -9.602 4.201 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.775 -9.742 2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.511 -10.663 1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.461 -9.026 2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.664 -10.437 3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.254 -12.232 2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.257 -12.016 4.082 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.758 -11.786 3.155 1.00 0.00 H new ATOM 173 N LYS A 15 -1.542 -5.726 5.029 1.00 0.00 N ATOM 174 CA LYS A 15 -2.458 -4.669 5.501 1.00 0.00 C ATOM 175 C LYS A 15 -3.245 -4.024 4.350 1.00 0.00 C ATOM 176 O LYS A 15 -2.675 -3.795 3.281 1.00 0.00 O ATOM 177 CB LYS A 15 -1.600 -3.623 6.212 1.00 0.00 C ATOM 178 CG LYS A 15 -2.426 -2.520 6.899 1.00 0.00 C ATOM 179 CD LYS A 15 -1.591 -1.629 7.833 1.00 0.00 C ATOM 180 CE LYS A 15 -1.134 -2.391 9.087 1.00 0.00 C ATOM 181 NZ LYS A 15 -0.475 -1.493 10.071 1.00 0.00 N ATOM 0 H LYS A 15 -0.580 -5.394 4.957 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.202 -5.100 6.171 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.979 -4.119 6.958 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.925 -3.165 5.489 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.894 -1.897 6.136 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.231 -2.981 7.471 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.719 -1.256 7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.179 -0.760 8.129 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.994 -2.872 9.553 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.443 -3.183 8.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.181 -2.045 10.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.360 -1.053 9.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.142 -0.752 10.366 1.00 0.00 H new ATOM 195 N LYS A 16 -4.525 -3.693 4.573 1.00 0.00 N ATOM 196 CA LYS A 16 -5.446 -3.110 3.574 1.00 0.00 C ATOM 197 C LYS A 16 -5.546 -1.573 3.653 1.00 0.00 C ATOM 198 O LYS A 16 -5.472 -0.995 4.739 1.00 0.00 O ATOM 199 CB LYS A 16 -6.810 -3.813 3.688 1.00 0.00 C ATOM 200 CG LYS A 16 -7.795 -3.442 2.563 1.00 0.00 C ATOM 201 CD LYS A 16 -9.079 -4.283 2.609 1.00 0.00 C ATOM 202 CE LYS A 16 -8.833 -5.736 2.170 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.063 -6.557 2.311 1.00 0.00 N ATOM 0 H LYS A 16 -4.967 -3.826 5.483 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.038 -3.291 2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.654 -4.892 3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.259 -3.562 4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.053 -2.386 2.643 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.308 -3.579 1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.482 -4.274 3.622 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.831 -3.831 1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.498 -5.753 1.133 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.033 -6.169 2.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.944 -7.452 1.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.234 -6.757 3.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.874 -6.037 1.919 1.00 0.00 H new ATOM 217 N PHE A 17 -5.743 -0.931 2.498 1.00 0.00 N ATOM 218 CA PHE A 17 -5.729 0.520 2.276 1.00 0.00 C ATOM 219 C PHE A 17 -6.852 1.001 1.339 1.00 0.00 C ATOM 220 O PHE A 17 -7.290 0.288 0.430 1.00 0.00 O ATOM 221 CB PHE A 17 -4.365 0.925 1.690 1.00 0.00 C ATOM 222 CG PHE A 17 -3.211 0.706 2.644 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.902 1.689 3.604 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.484 -0.499 2.614 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.888 1.455 4.549 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.469 -0.728 3.556 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.184 0.240 4.531 1.00 0.00 C ATOM 0 H PHE A 17 -5.929 -1.444 1.636 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.899 0.996 3.242 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.186 0.355 0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.398 1.977 1.407 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.444 2.623 3.614 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.707 -1.246 1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.651 2.207 5.287 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.907 -1.650 3.530 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.420 0.050 5.271 1.00 0.00 H new ATOM 237 N VAL A 18 -7.262 2.260 1.531 1.00 0.00 N ATOM 238 CA VAL A 18 -8.288 2.975 0.741 1.00 0.00 C ATOM 239 C VAL A 18 -7.850 3.285 -0.701 1.00 0.00 C ATOM 240 O VAL A 18 -8.685 3.307 -1.606 1.00 0.00 O ATOM 241 CB VAL A 18 -8.717 4.257 1.503 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.553 5.196 1.844 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.742 5.112 0.756 1.00 0.00 C ATOM 0 H VAL A 18 -6.874 2.841 2.274 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.145 2.310 0.634 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.155 3.843 2.411 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.933 6.068 2.375 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.835 4.671 2.474 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.063 5.516 0.925 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.990 5.989 1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.323 5.431 -0.199 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.644 4.527 0.579 1.00 0.00 H new ATOM 253 N SER A 19 -6.551 3.497 -0.933 1.00 0.00 N ATOM 254 CA SER A 19 -5.976 3.842 -2.244 1.00 0.00 C ATOM 255 C SER A 19 -4.555 3.292 -2.394 1.00 0.00 C ATOM 256 O SER A 19 -3.822 3.151 -1.408 1.00 0.00 O ATOM 257 CB SER A 19 -6.014 5.366 -2.434 1.00 0.00 C ATOM 258 OG SER A 19 -5.262 5.781 -3.563 1.00 0.00 O ATOM 0 H SER A 19 -5.848 3.432 -0.196 1.00 0.00 H new ATOM 0 HA SER A 19 -6.576 3.376 -3.026 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.048 5.691 -2.548 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.624 5.852 -1.540 1.00 0.00 H new ATOM 0 HG SER A 19 -5.313 6.756 -3.650 1.00 0.00 H new ATOM 264 N SER A 20 -4.139 3.028 -3.636 1.00 0.00 N ATOM 265 CA SER A 20 -2.772 2.624 -3.984 1.00 0.00 C ATOM 266 C SER A 20 -1.725 3.650 -3.540 1.00 0.00 C ATOM 267 O SER A 20 -0.617 3.264 -3.176 1.00 0.00 O ATOM 268 CB SER A 20 -2.660 2.394 -5.497 1.00 0.00 C ATOM 269 OG SER A 20 -3.041 3.558 -6.218 1.00 0.00 O ATOM 0 H SER A 20 -4.756 3.090 -4.446 1.00 0.00 H new ATOM 0 HA SER A 20 -2.568 1.697 -3.449 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.636 2.123 -5.752 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.294 1.557 -5.789 1.00 0.00 H new ATOM 0 HG SER A 20 -2.960 3.388 -7.180 1.00 0.00 H new ATOM 275 N ILE A 21 -2.067 4.941 -3.479 1.00 0.00 N ATOM 276 CA ILE A 21 -1.175 6.005 -2.989 1.00 0.00 C ATOM 277 C ILE A 21 -0.861 5.836 -1.495 1.00 0.00 C ATOM 278 O ILE A 21 0.299 5.936 -1.085 1.00 0.00 O ATOM 279 CB ILE A 21 -1.801 7.388 -3.282 1.00 0.00 C ATOM 280 CG1 ILE A 21 -2.052 7.633 -4.790 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.942 8.515 -2.685 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.815 7.532 -5.697 1.00 0.00 C ATOM 0 H ILE A 21 -2.982 5.284 -3.771 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.226 5.932 -3.519 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.778 7.392 -2.799 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.794 6.914 -5.137 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.488 8.625 -4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.402 9.478 -2.904 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.870 8.384 -1.605 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.056 8.482 -3.122 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.105 7.721 -6.731 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.075 8.270 -5.387 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.386 6.533 -5.618 1.00 0.00 H new ATOM 294 N ARG A 22 -1.882 5.527 -0.683 1.00 0.00 N ATOM 295 CA ARG A 22 -1.741 5.291 0.765 1.00 0.00 C ATOM 296 C ARG A 22 -0.885 4.052 1.032 1.00 0.00 C ATOM 297 O ARG A 22 -0.010 4.081 1.897 1.00 0.00 O ATOM 298 CB ARG A 22 -3.123 5.133 1.424 1.00 0.00 C ATOM 299 CG ARG A 22 -4.129 6.259 1.134 1.00 0.00 C ATOM 300 CD ARG A 22 -3.717 7.643 1.630 1.00 0.00 C ATOM 301 NE ARG A 22 -4.745 8.655 1.311 1.00 0.00 N ATOM 302 CZ ARG A 22 -5.797 8.995 2.037 1.00 0.00 C ATOM 303 NH1 ARG A 22 -6.061 8.440 3.187 1.00 0.00 N ATOM 304 NH2 ARG A 22 -6.618 9.912 1.615 1.00 0.00 N ATOM 0 H ARG A 22 -2.842 5.432 -1.015 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.242 6.156 1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.557 4.189 1.095 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.985 5.062 2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.292 6.310 0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.084 5.997 1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.556 7.612 2.708 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.769 7.928 1.174 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.630 9.150 0.427 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.446 7.715 3.557 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.883 8.730 3.717 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.452 10.373 0.720 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.428 10.170 2.179 1.00 0.00 H new ATOM 318 N LEU A 23 -1.082 3.004 0.228 1.00 0.00 N ATOM 319 CA LEU A 23 -0.286 1.781 0.251 1.00 0.00 C ATOM 320 C LEU A 23 1.175 2.056 -0.147 1.00 0.00 C ATOM 321 O LEU A 23 2.088 1.648 0.568 1.00 0.00 O ATOM 322 CB LEU A 23 -0.972 0.747 -0.661 1.00 0.00 C ATOM 323 CG LEU A 23 -0.099 -0.465 -1.015 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.387 -1.230 0.214 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.880 -1.431 -1.904 1.00 0.00 C ATOM 0 H LEU A 23 -1.821 2.985 -0.475 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.237 1.378 1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.880 0.395 -0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.278 1.241 -1.583 1.00 0.00 H new ATOM 0 HG LEU A 23 0.774 -0.071 -1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.999 -2.075 -0.102 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.981 -0.567 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.471 -1.594 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.252 -2.288 -2.150 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.770 -1.773 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.176 -0.923 -2.822 1.00 0.00 H new ATOM 337 N ARG A 24 1.419 2.782 -1.245 1.00 0.00 N ATOM 338 CA ARG A 24 2.780 3.087 -1.717 1.00 0.00 C ATOM 339 C ARG A 24 3.579 3.822 -0.645 1.00 0.00 C ATOM 340 O ARG A 24 4.661 3.371 -0.275 1.00 0.00 O ATOM 341 CB ARG A 24 2.718 3.907 -3.015 1.00 0.00 C ATOM 342 CG ARG A 24 2.395 3.031 -4.236 1.00 0.00 C ATOM 343 CD ARG A 24 1.982 3.908 -5.422 1.00 0.00 C ATOM 344 NE ARG A 24 1.624 3.092 -6.598 1.00 0.00 N ATOM 345 CZ ARG A 24 1.209 3.538 -7.771 1.00 0.00 C ATOM 346 NH1 ARG A 24 1.088 4.810 -8.027 1.00 0.00 N ATOM 347 NH2 ARG A 24 0.908 2.704 -8.724 1.00 0.00 N ATOM 0 H ARG A 24 0.683 3.175 -1.831 1.00 0.00 H new ATOM 0 HA ARG A 24 3.293 2.148 -1.924 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.961 4.685 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.672 4.410 -3.172 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.265 2.432 -4.503 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.592 2.336 -3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.134 4.531 -5.138 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.799 4.581 -5.680 1.00 0.00 H new ATOM 0 HE ARG A 24 1.705 2.080 -6.495 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.317 5.499 -7.310 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.765 5.117 -8.944 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.992 1.699 -8.568 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.588 3.055 -9.627 1.00 0.00 H new ATOM 361 N SER A 25 3.008 4.888 -0.084 1.00 0.00 N ATOM 362 CA SER A 25 3.632 5.669 0.993 1.00 0.00 C ATOM 363 C SER A 25 3.832 4.853 2.279 1.00 0.00 C ATOM 364 O SER A 25 4.885 4.959 2.909 1.00 0.00 O ATOM 365 CB SER A 25 2.781 6.915 1.260 1.00 0.00 C ATOM 366 OG SER A 25 3.437 7.789 2.163 1.00 0.00 O ATOM 0 H SER A 25 2.092 5.239 -0.364 1.00 0.00 H new ATOM 0 HA SER A 25 4.630 5.962 0.666 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.585 7.434 0.322 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.815 6.620 1.669 1.00 0.00 H new ATOM 0 HG SER A 25 2.878 8.579 2.319 1.00 0.00 H new ATOM 372 N HIS A 26 2.899 3.953 2.624 1.00 0.00 N ATOM 373 CA HIS A 26 3.077 2.999 3.730 1.00 0.00 C ATOM 374 C HIS A 26 4.345 2.153 3.552 1.00 0.00 C ATOM 375 O HIS A 26 5.112 2.004 4.504 1.00 0.00 O ATOM 376 CB HIS A 26 1.836 2.099 3.876 1.00 0.00 C ATOM 377 CG HIS A 26 2.110 0.764 4.532 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.089 0.507 5.881 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.467 -0.402 3.901 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.401 -0.782 6.071 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.640 -1.398 4.887 1.00 0.00 N ATOM 0 H HIS A 26 2.002 3.866 2.146 1.00 0.00 H new ATOM 0 HA HIS A 26 3.196 3.577 4.646 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.083 2.630 4.459 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.410 1.925 2.888 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.873 1.183 6.614 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.593 -0.534 2.837 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.455 -1.265 7.036 1.00 0.00 H new ATOM 389 N ILE A 27 4.610 1.628 2.348 1.00 0.00 N ATOM 390 CA ILE A 27 5.818 0.828 2.106 1.00 0.00 C ATOM 391 C ILE A 27 7.074 1.674 2.352 1.00 0.00 C ATOM 392 O ILE A 27 8.005 1.205 3.005 1.00 0.00 O ATOM 393 CB ILE A 27 5.823 0.188 0.698 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.584 -0.696 0.433 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.086 -0.671 0.525 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.426 -1.066 -1.045 1.00 0.00 C ATOM 0 H ILE A 27 4.009 1.742 1.532 1.00 0.00 H new ATOM 0 HA ILE A 27 5.819 0.001 2.816 1.00 0.00 H new ATOM 0 HB ILE A 27 5.804 1.009 -0.019 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.660 -1.608 1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.690 -0.171 0.769 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.087 -1.121 -0.468 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.971 -0.045 0.641 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.097 -1.458 1.280 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.539 -1.687 -1.172 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.320 -0.158 -1.638 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.306 -1.617 -1.378 1.00 0.00 H new ATOM 408 N ARG A 28 7.099 2.934 1.900 1.00 0.00 N ATOM 409 CA ARG A 28 8.268 3.812 2.085 1.00 0.00 C ATOM 410 C ARG A 28 8.515 4.161 3.557 1.00 0.00 C ATOM 411 O ARG A 28 9.659 4.166 4.003 1.00 0.00 O ATOM 412 CB ARG A 28 8.121 5.111 1.275 1.00 0.00 C ATOM 413 CG ARG A 28 7.682 4.972 -0.192 1.00 0.00 C ATOM 414 CD ARG A 28 8.434 3.892 -0.968 1.00 0.00 C ATOM 415 NE ARG A 28 8.126 3.925 -2.412 1.00 0.00 N ATOM 416 CZ ARG A 28 8.812 3.307 -3.357 1.00 0.00 C ATOM 417 NH1 ARG A 28 9.879 2.617 -3.110 1.00 0.00 N ATOM 418 NH2 ARG A 28 8.469 3.347 -4.608 1.00 0.00 N ATOM 0 H ARG A 28 6.323 3.371 1.403 1.00 0.00 H new ATOM 0 HA ARG A 28 9.128 3.249 1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.400 5.749 1.786 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.078 5.633 1.294 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.615 4.749 -0.221 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.822 5.929 -0.694 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.506 4.024 -0.824 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.176 2.912 -0.566 1.00 0.00 H new ATOM 0 HE ARG A 28 7.315 4.471 -2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.222 2.534 -2.153 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.376 2.157 -3.872 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.641 3.870 -4.893 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.027 2.855 -5.306 1.00 0.00 H new ATOM 432 N GLU A 29 7.449 4.422 4.314 1.00 0.00 N ATOM 433 CA GLU A 29 7.523 4.839 5.721 1.00 0.00 C ATOM 434 C GLU A 29 7.760 3.672 6.696 1.00 0.00 C ATOM 435 O GLU A 29 8.448 3.850 7.704 1.00 0.00 O ATOM 436 CB GLU A 29 6.228 5.578 6.104 1.00 0.00 C ATOM 437 CG GLU A 29 6.070 6.950 5.432 1.00 0.00 C ATOM 438 CD GLU A 29 7.086 7.977 5.967 1.00 0.00 C ATOM 439 OE1 GLU A 29 6.833 8.589 7.034 1.00 0.00 O ATOM 440 OE2 GLU A 29 8.145 8.187 5.325 1.00 0.00 O ATOM 0 H GLU A 29 6.493 4.350 3.965 1.00 0.00 H new ATOM 0 HA GLU A 29 8.387 5.497 5.809 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.374 4.955 5.839 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.203 5.710 7.186 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.197 6.842 4.355 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.059 7.321 5.598 1.00 0.00 H new ATOM 447 N VAL A 30 7.204 2.487 6.411 1.00 0.00 N ATOM 448 CA VAL A 30 7.163 1.343 7.346 1.00 0.00 C ATOM 449 C VAL A 30 8.114 0.211 6.949 1.00 0.00 C ATOM 450 O VAL A 30 8.683 -0.442 7.826 1.00 0.00 O ATOM 451 CB VAL A 30 5.715 0.827 7.514 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.598 -0.265 8.587 1.00 0.00 C ATOM 453 CG2 VAL A 30 4.762 1.963 7.921 1.00 0.00 C ATOM 0 H VAL A 30 6.763 2.288 5.513 1.00 0.00 H new ATOM 0 HA VAL A 30 7.516 1.711 8.309 1.00 0.00 H new ATOM 0 HB VAL A 30 5.442 0.416 6.542 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.561 -0.591 8.663 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.225 -1.113 8.313 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.925 0.133 9.548 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.752 1.569 8.031 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.090 2.391 8.868 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.768 2.736 7.152 1.00 0.00 H new ATOM 463 N HIS A 31 8.333 -0.003 5.649 1.00 0.00 N ATOM 464 CA HIS A 31 9.212 -1.065 5.133 1.00 0.00 C ATOM 465 C HIS A 31 10.518 -0.532 4.509 1.00 0.00 C ATOM 466 O HIS A 31 11.470 -1.295 4.332 1.00 0.00 O ATOM 467 CB HIS A 31 8.423 -1.948 4.155 1.00 0.00 C ATOM 468 CG HIS A 31 7.149 -2.530 4.725 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.026 -3.264 5.882 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.913 -2.508 4.139 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.754 -3.675 5.993 1.00 0.00 C ATOM 472 NE2 HIS A 31 5.015 -3.229 4.948 1.00 0.00 N ATOM 0 H HIS A 31 7.903 0.560 4.915 1.00 0.00 H new ATOM 0 HA HIS A 31 9.536 -1.669 5.981 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.175 -1.359 3.272 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.064 -2.765 3.824 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.776 -3.462 6.544 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.667 -2.018 3.209 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.371 -4.278 6.803 1.00 0.00 H new ATOM 480 N GLY A 32 10.593 0.770 4.206 1.00 0.00 N ATOM 481 CA GLY A 32 11.815 1.450 3.757 1.00 0.00 C ATOM 482 C GLY A 32 12.340 1.046 2.373 1.00 0.00 C ATOM 483 O GLY A 32 13.535 1.196 2.107 1.00 0.00 O ATOM 0 H GLY A 32 9.788 1.394 4.267 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.629 2.524 3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.600 1.265 4.490 1.00 0.00 H new ATOM 487 N ALA A 33 11.480 0.533 1.489 1.00 0.00 N ATOM 488 CA ALA A 33 11.823 0.193 0.114 1.00 0.00 C ATOM 489 C ALA A 33 12.182 1.462 -0.674 1.00 0.00 C ATOM 490 O ALA A 33 11.385 2.398 -0.766 1.00 0.00 O ATOM 491 CB ALA A 33 10.652 -0.561 -0.528 1.00 0.00 C ATOM 0 H ALA A 33 10.505 0.340 1.719 1.00 0.00 H new ATOM 0 HA ALA A 33 12.698 -0.456 0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.905 -0.817 -1.557 1.00 0.00 H new ATOM 0 HB2 ALA A 33 10.454 -1.473 0.035 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.764 0.071 -0.519 1.00 0.00 H new ATOM 497 N ALA A 34 13.376 1.473 -1.255 1.00 0.00 N ATOM 498 CA ALA A 34 13.975 2.631 -1.939 1.00 0.00 C ATOM 499 C ALA A 34 13.899 2.599 -3.487 1.00 0.00 C ATOM 500 O ALA A 34 14.479 3.460 -4.155 1.00 0.00 O ATOM 501 CB ALA A 34 15.410 2.793 -1.414 1.00 0.00 C ATOM 0 H ALA A 34 13.981 0.652 -1.268 1.00 0.00 H new ATOM 0 HA ALA A 34 13.377 3.510 -1.698 1.00 0.00 H new ATOM 0 HB1 ALA A 34 15.882 3.645 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.387 2.960 -0.337 1.00 0.00 H new ATOM 0 HB3 ALA A 34 15.980 1.889 -1.629 1.00 0.00 H new ATOM 507 N GLN A 35 13.196 1.610 -4.057 1.00 0.00 N ATOM 508 CA GLN A 35 13.076 1.368 -5.511 1.00 0.00 C ATOM 509 C GLN A 35 11.828 2.017 -6.133 1.00 0.00 C ATOM 510 O GLN A 35 11.968 2.720 -7.159 1.00 0.00 O ATOM 511 CB GLN A 35 13.140 -0.143 -5.799 1.00 0.00 C ATOM 512 CG GLN A 35 14.512 -0.750 -5.444 1.00 0.00 C ATOM 513 CD GLN A 35 14.654 -2.236 -5.804 1.00 0.00 C ATOM 514 OE1 GLN A 35 13.741 -2.907 -6.275 1.00 0.00 O ATOM 515 NE2 GLN A 35 15.817 -2.820 -5.591 1.00 0.00 N ATOM 516 OXT GLN A 35 10.715 1.827 -5.591 1.00 0.00 O ATOM 0 H GLN A 35 12.675 0.930 -3.503 1.00 0.00 H new ATOM 0 HA GLN A 35 13.924 1.855 -5.993 1.00 0.00 H new ATOM 0 HB2 GLN A 35 12.362 -0.652 -5.230 1.00 0.00 H new ATOM 0 HB3 GLN A 35 12.930 -0.319 -6.854 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.290 -0.187 -5.959 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.685 -0.628 -4.375 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.592 -2.285 -5.200 1.00 0.00 H new ATOM 0 HE22 GLN A 35 15.941 -3.807 -5.817 1.00 0.00 H new TER 525 GLN A 35 HETATM 526 ZN ZN A 101 3.121 -3.233 4.658 1.00 0.00 ZN