USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 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 Set 1.1: A 28 THR OG1 : rot 180:sc= -1.11 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -5.42! C(o=-6.5!,f=-2.7!) USER MOD Set 2.1: A 20 CYS SG : rot -21:sc= 0.793 USER MOD Set 2.2: A 25 CYS SG : rot 138:sc= -2.28! USER MOD Set 2.3: A 38 HIS : no HD1:sc= -12.9! C(o=-28!,f=-27!) USER MOD Set 2.4: A 44 CYS SG : rot 119:sc= -7.98! USER MOD Set 2.5: A 46 HIS : no HD1:sc= -5.28! C(o=-28!,f=-24!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 30 HIS : no HD1:sc= -17.4! C(o=-17!,f=-19!) USER MOD Single : A 32 THR OG1 : rot -37:sc= 0.941 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 63:sc= 0.21 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 19 89.866 -7.440 -1.061 1.00 0.00 N ATOM 52 CA LYS A 19 89.808 -6.139 -1.712 1.00 0.00 C ATOM 53 C LYS A 19 89.504 -5.028 -0.709 1.00 0.00 C ATOM 54 O LYS A 19 88.936 -5.268 0.356 1.00 0.00 O ATOM 55 CB LYS A 19 88.766 -6.150 -2.831 1.00 0.00 C ATOM 56 CG LYS A 19 88.835 -7.385 -3.718 1.00 0.00 C ATOM 57 CD LYS A 19 88.780 -7.018 -5.194 1.00 0.00 C ATOM 58 CE LYS A 19 87.795 -7.894 -5.952 1.00 0.00 C ATOM 59 NZ LYS A 19 87.837 -7.634 -7.417 1.00 0.00 N ATOM 0 HA LYS A 19 90.787 -5.937 -2.145 1.00 0.00 H new ATOM 0 HB2 LYS A 19 87.771 -6.085 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 19 88.899 -5.262 -3.449 1.00 0.00 H new ATOM 0 HG2 LYS A 19 89.756 -7.931 -3.512 1.00 0.00 H new ATOM 0 HG3 LYS A 19 88.008 -8.053 -3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 19 88.493 -5.972 -5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 19 89.772 -7.122 -5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 19 88.021 -8.943 -5.763 1.00 0.00 H new ATOM 0 HE3 LYS A 19 86.787 -7.713 -5.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 87.152 -8.250 -7.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 87.596 -6.639 -7.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 88.793 -7.831 -7.777 1.00 0.00 H new ATOM 73 N CYS A 20 89.891 -3.810 -1.067 1.00 0.00 N ATOM 74 CA CYS A 20 89.678 -2.641 -0.216 1.00 0.00 C ATOM 75 C CYS A 20 88.221 -2.183 -0.213 1.00 0.00 C ATOM 76 O CYS A 20 87.723 -1.715 0.809 1.00 0.00 O ATOM 77 CB CYS A 20 90.570 -1.482 -0.662 1.00 0.00 C ATOM 78 SG CYS A 20 90.363 0.029 0.342 1.00 0.00 S ATOM 0 H CYS A 20 90.359 -3.603 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 20 89.940 -2.941 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.612 -1.798 -0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.353 -1.248 -1.704 1.00 0.00 H new ATOM 0 HG CYS A 20 89.211 -0.004 0.944 1.00 0.00 H new ATOM 83 N PRO A 21 87.516 -2.270 -1.358 1.00 0.00 N ATOM 84 CA PRO A 21 86.120 -1.843 -1.441 1.00 0.00 C ATOM 85 C PRO A 21 85.287 -2.411 -0.304 1.00 0.00 C ATOM 86 O PRO A 21 84.496 -3.335 -0.492 1.00 0.00 O ATOM 87 CB PRO A 21 85.656 -2.397 -2.787 1.00 0.00 C ATOM 88 CG PRO A 21 86.895 -2.469 -3.609 1.00 0.00 C ATOM 89 CD PRO A 21 88.016 -2.771 -2.652 1.00 0.00 C ATOM 0 HA PRO A 21 86.012 -0.761 -1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.197 -3.379 -2.675 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.911 -1.748 -3.248 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.813 -3.245 -4.370 1.00 0.00 H new ATOM 0 HG3 PRO A 21 87.071 -1.528 -4.131 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.231 -3.839 -2.612 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.939 -2.271 -2.946 1.00 0.00 H new ATOM 97 N THR A 22 85.493 -1.862 0.886 1.00 0.00 N ATOM 98 CA THR A 22 84.789 -2.306 2.069 1.00 0.00 C ATOM 99 C THR A 22 83.390 -1.712 2.105 1.00 0.00 C ATOM 100 O THR A 22 83.062 -0.851 1.288 1.00 0.00 O ATOM 101 CB THR A 22 85.577 -1.876 3.301 1.00 0.00 C ATOM 102 OG1 THR A 22 86.360 -0.730 3.017 1.00 0.00 O ATOM 103 CG2 THR A 22 86.510 -2.945 3.817 1.00 0.00 C ATOM 0 H THR A 22 86.151 -1.100 1.052 1.00 0.00 H new ATOM 0 HA THR A 22 84.697 -3.392 2.053 1.00 0.00 H new ATOM 0 HB THR A 22 84.828 -1.668 4.065 1.00 0.00 H new ATOM 0 HG1 THR A 22 86.858 -0.467 3.819 1.00 0.00 H new ATOM 0 HG21 THR A 22 87.040 -2.573 4.694 1.00 0.00 H new ATOM 0 HG22 THR A 22 85.935 -3.830 4.088 1.00 0.00 H new ATOM 0 HG23 THR A 22 87.230 -3.204 3.041 1.00 0.00 H new ATOM 111 N PRO A 23 82.545 -2.136 3.066 1.00 0.00 N ATOM 112 CA PRO A 23 81.187 -1.607 3.199 1.00 0.00 C ATOM 113 C PRO A 23 81.159 -0.096 2.999 1.00 0.00 C ATOM 114 O PRO A 23 80.162 0.467 2.546 1.00 0.00 O ATOM 115 CB PRO A 23 80.816 -1.978 4.633 1.00 0.00 C ATOM 116 CG PRO A 23 81.565 -3.240 4.893 1.00 0.00 C ATOM 117 CD PRO A 23 82.848 -3.143 4.104 1.00 0.00 C ATOM 0 HA PRO A 23 80.497 -2.007 2.457 1.00 0.00 H new ATOM 0 HB2 PRO A 23 81.103 -1.194 5.334 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.741 -2.124 4.741 1.00 0.00 H new ATOM 0 HG2 PRO A 23 81.771 -3.357 5.957 1.00 0.00 H new ATOM 0 HG3 PRO A 23 80.983 -4.108 4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.682 -2.832 4.733 1.00 0.00 H new ATOM 0 HD3 PRO A 23 83.121 -4.102 3.664 1.00 0.00 H new ATOM 125 N GLY A 24 82.280 0.546 3.322 1.00 0.00 N ATOM 126 CA GLY A 24 82.394 1.976 3.155 1.00 0.00 C ATOM 127 C GLY A 24 83.032 2.347 1.828 1.00 0.00 C ATOM 128 O GLY A 24 82.360 2.874 0.941 1.00 0.00 O ATOM 0 H GLY A 24 83.113 0.093 3.698 1.00 0.00 H new ATOM 0 HA2 GLY A 24 81.404 2.428 3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.988 2.390 3.970 1.00 0.00 H new ATOM 132 N CYS A 25 84.336 2.081 1.688 1.00 0.00 N ATOM 133 CA CYS A 25 85.051 2.407 0.452 1.00 0.00 C ATOM 134 C CYS A 25 84.311 1.858 -0.769 1.00 0.00 C ATOM 135 O CYS A 25 83.493 0.947 -0.649 1.00 0.00 O ATOM 136 CB CYS A 25 86.497 1.874 0.467 1.00 0.00 C ATOM 137 SG CYS A 25 87.490 2.548 -0.918 1.00 0.00 S ATOM 0 H CYS A 25 84.912 1.645 2.409 1.00 0.00 H new ATOM 0 HA CYS A 25 85.091 3.494 0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.970 2.135 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.483 0.786 0.407 1.00 0.00 H new ATOM 0 HG CYS A 25 88.677 2.861 -0.489 1.00 0.00 H new ATOM 142 N ASP A 26 84.596 2.422 -1.946 1.00 0.00 N ATOM 143 CA ASP A 26 83.951 1.986 -3.174 1.00 0.00 C ATOM 144 C ASP A 26 84.942 1.253 -4.071 1.00 0.00 C ATOM 145 O ASP A 26 84.611 0.234 -4.675 1.00 0.00 O ATOM 146 CB ASP A 26 83.369 3.188 -3.914 1.00 0.00 C ATOM 147 CG ASP A 26 82.312 2.790 -4.926 1.00 0.00 C ATOM 148 OD1 ASP A 26 82.360 1.640 -5.413 1.00 0.00 O ATOM 149 OD2 ASP A 26 81.436 3.625 -5.230 1.00 0.00 O ATOM 0 H ASP A 26 85.268 3.179 -2.068 1.00 0.00 H new ATOM 0 HA ASP A 26 83.145 1.300 -2.915 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.934 3.880 -3.192 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.172 3.721 -4.423 1.00 0.00 H new ATOM 154 N GLY A 27 86.157 1.782 -4.153 1.00 0.00 N ATOM 155 CA GLY A 27 87.177 1.164 -4.978 1.00 0.00 C ATOM 156 C GLY A 27 87.212 1.734 -6.371 1.00 0.00 C ATOM 157 O GLY A 27 87.008 1.023 -7.357 1.00 0.00 O ATOM 0 H GLY A 27 86.454 2.626 -3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.151 1.299 -4.508 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.996 0.091 -5.032 1.00 0.00 H new ATOM 161 N THR A 28 87.469 3.022 -6.441 1.00 0.00 N ATOM 162 CA THR A 28 87.541 3.724 -7.702 1.00 0.00 C ATOM 163 C THR A 28 88.402 4.984 -7.587 1.00 0.00 C ATOM 164 O THR A 28 88.195 5.812 -6.698 1.00 0.00 O ATOM 165 CB THR A 28 86.126 4.068 -8.173 1.00 0.00 C ATOM 166 OG1 THR A 28 85.786 3.323 -9.328 1.00 0.00 O ATOM 167 CG2 THR A 28 85.910 5.534 -8.493 1.00 0.00 C ATOM 0 H THR A 28 87.634 3.611 -5.625 1.00 0.00 H new ATOM 0 HA THR A 28 88.015 3.076 -8.439 1.00 0.00 H new ATOM 0 HB THR A 28 85.488 3.814 -7.327 1.00 0.00 H new ATOM 0 HG1 THR A 28 84.878 3.557 -9.612 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.881 5.688 -8.819 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.102 6.133 -7.603 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.591 5.837 -9.288 1.00 0.00 H new ATOM 175 N GLY A 29 89.354 5.127 -8.506 1.00 0.00 N ATOM 176 CA GLY A 29 90.223 6.293 -8.513 1.00 0.00 C ATOM 177 C GLY A 29 91.493 6.094 -7.709 1.00 0.00 C ATOM 178 O GLY A 29 92.131 7.063 -7.323 1.00 0.00 O ATOM 0 H GLY A 29 89.540 4.453 -9.249 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.486 6.536 -9.542 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.677 7.148 -8.113 1.00 0.00 H new ATOM 182 N HIS A 30 91.882 4.833 -7.506 1.00 0.00 N ATOM 183 CA HIS A 30 93.108 4.470 -6.778 1.00 0.00 C ATOM 184 C HIS A 30 93.569 5.569 -5.819 1.00 0.00 C ATOM 185 O HIS A 30 92.802 6.433 -5.439 1.00 0.00 O ATOM 186 CB HIS A 30 94.172 4.179 -7.819 1.00 0.00 C ATOM 187 CG HIS A 30 95.185 3.130 -7.477 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.483 3.459 -7.172 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.066 1.781 -7.513 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.123 2.310 -7.038 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.305 1.266 -7.234 1.00 0.00 N ATOM 0 H HIS A 30 91.354 4.028 -7.843 1.00 0.00 H new ATOM 0 HA HIS A 30 92.917 3.598 -6.153 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.672 3.881 -8.741 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.703 5.107 -8.030 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.167 1.219 -7.721 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.173 2.223 -6.800 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.556 0.279 -7.185 1.00 0.00 H new ATOM 199 N VAL A 31 94.821 5.519 -5.425 1.00 0.00 N ATOM 200 CA VAL A 31 95.380 6.519 -4.506 1.00 0.00 C ATOM 201 C VAL A 31 95.363 7.940 -5.078 1.00 0.00 C ATOM 202 O VAL A 31 95.203 8.899 -4.324 1.00 0.00 O ATOM 203 CB VAL A 31 96.822 6.165 -4.086 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.730 6.069 -5.304 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.358 7.183 -3.085 1.00 0.00 C ATOM 0 H VAL A 31 95.483 4.801 -5.720 1.00 0.00 H new ATOM 0 HA VAL A 31 94.728 6.498 -3.633 1.00 0.00 H new ATOM 0 HB VAL A 31 96.806 5.190 -3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.742 5.819 -4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.359 5.294 -5.974 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.741 7.026 -5.826 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.376 6.914 -2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.357 8.174 -3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.725 7.189 -2.198 1.00 0.00 H new ATOM 215 N THR A 32 95.532 8.097 -6.388 1.00 0.00 N ATOM 216 CA THR A 32 95.534 9.427 -6.981 1.00 0.00 C ATOM 217 C THR A 32 94.667 9.479 -8.235 1.00 0.00 C ATOM 218 O THR A 32 94.824 10.367 -9.070 1.00 0.00 O ATOM 219 CB THR A 32 96.967 9.848 -7.305 1.00 0.00 C ATOM 220 OG1 THR A 32 96.985 11.043 -8.067 1.00 0.00 O ATOM 221 CG2 THR A 32 97.737 8.793 -8.070 1.00 0.00 C ATOM 0 H THR A 32 95.667 7.332 -7.049 1.00 0.00 H new ATOM 0 HA THR A 32 95.110 10.123 -6.258 1.00 0.00 H new ATOM 0 HB THR A 32 97.450 9.998 -6.340 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.235 11.040 -8.698 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.747 9.152 -8.269 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.787 7.879 -7.478 1.00 0.00 H new ATOM 0 HG23 THR A 32 97.232 8.587 -9.014 1.00 0.00 H new ATOM 229 N GLY A 33 93.734 8.541 -8.349 1.00 0.00 N ATOM 230 CA GLY A 33 92.853 8.515 -9.494 1.00 0.00 C ATOM 231 C GLY A 33 93.603 8.354 -10.794 1.00 0.00 C ATOM 232 O GLY A 33 93.058 8.601 -11.869 1.00 0.00 O ATOM 0 H GLY A 33 93.574 7.799 -7.667 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.143 7.696 -9.384 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.273 9.438 -9.524 1.00 0.00 H new ATOM 236 N LEU A 34 94.850 7.922 -10.700 1.00 0.00 N ATOM 237 CA LEU A 34 95.667 7.719 -11.884 1.00 0.00 C ATOM 238 C LEU A 34 95.686 6.260 -12.257 1.00 0.00 C ATOM 239 O LEU A 34 96.392 5.846 -13.179 1.00 0.00 O ATOM 240 CB LEU A 34 97.082 8.218 -11.656 1.00 0.00 C ATOM 241 CG LEU A 34 97.126 9.666 -11.232 1.00 0.00 C ATOM 242 CD1 LEU A 34 98.467 10.011 -10.604 1.00 0.00 C ATOM 243 CD2 LEU A 34 96.832 10.579 -12.412 1.00 0.00 C ATOM 0 H LEU A 34 95.317 7.706 -9.819 1.00 0.00 H new ATOM 0 HA LEU A 34 95.230 8.290 -12.703 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.561 7.605 -10.892 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.659 8.094 -12.572 1.00 0.00 H new ATOM 0 HG LEU A 34 96.354 9.821 -10.478 1.00 0.00 H new ATOM 0 HD11 LEU A 34 98.471 11.060 -10.308 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.629 9.386 -9.726 1.00 0.00 H new ATOM 0 HD13 LEU A 34 99.263 9.835 -11.327 1.00 0.00 H new ATOM 0 HD21 LEU A 34 96.868 11.618 -12.086 1.00 0.00 H new ATOM 0 HD22 LEU A 34 97.576 10.417 -13.192 1.00 0.00 H new ATOM 0 HD23 LEU A 34 95.840 10.357 -12.806 1.00 0.00 H new ATOM 255 N TYR A 35 94.908 5.477 -11.525 1.00 0.00 N ATOM 256 CA TYR A 35 94.842 4.052 -11.781 1.00 0.00 C ATOM 257 C TYR A 35 93.403 3.656 -12.071 1.00 0.00 C ATOM 258 O TYR A 35 92.471 4.355 -11.669 1.00 0.00 O ATOM 259 CB TYR A 35 95.382 3.260 -10.587 1.00 0.00 C ATOM 260 CG TYR A 35 96.733 3.729 -10.079 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.953 5.061 -9.777 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.785 2.841 -9.907 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.176 5.502 -9.324 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.015 3.273 -9.452 1.00 0.00 C ATOM 265 CZ TYR A 35 99.207 4.604 -9.164 1.00 0.00 C ATOM 266 OH TYR A 35 100.431 5.039 -8.711 1.00 0.00 O ATOM 0 H TYR A 35 94.320 5.803 -10.757 1.00 0.00 H new ATOM 0 HA TYR A 35 95.462 3.820 -12.647 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.661 3.320 -9.772 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.459 2.210 -10.869 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.148 5.770 -9.899 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.640 1.795 -10.133 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.326 6.547 -9.095 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.823 2.568 -9.323 1.00 0.00 H new ATOM 0 HH TYR A 35 101.047 4.279 -8.653 1.00 0.00 H new ATOM 276 N PRO A 36 93.183 2.535 -12.761 1.00 0.00 N ATOM 277 CA PRO A 36 91.832 2.080 -13.060 1.00 0.00 C ATOM 278 C PRO A 36 91.134 1.575 -11.803 1.00 0.00 C ATOM 279 O PRO A 36 90.565 0.482 -11.802 1.00 0.00 O ATOM 280 CB PRO A 36 92.050 0.941 -14.058 1.00 0.00 C ATOM 281 CG PRO A 36 93.420 0.433 -13.761 1.00 0.00 C ATOM 282 CD PRO A 36 94.214 1.620 -13.286 1.00 0.00 C ATOM 0 HA PRO A 36 91.196 2.873 -13.453 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.302 0.158 -13.934 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.973 1.295 -15.086 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.390 -0.345 -12.999 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.873 -0.008 -14.649 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.932 1.340 -12.516 1.00 0.00 H new ATOM 0 HD3 PRO A 36 94.779 2.076 -14.099 1.00 0.00 H new ATOM 290 N HIS A 37 91.224 2.360 -10.717 1.00 0.00 N ATOM 291 CA HIS A 37 90.647 2.000 -9.435 1.00 0.00 C ATOM 292 C HIS A 37 91.664 1.202 -8.663 1.00 0.00 C ATOM 293 O HIS A 37 92.763 0.944 -9.145 1.00 0.00 O ATOM 294 CB HIS A 37 89.347 1.189 -9.560 1.00 0.00 C ATOM 295 CG HIS A 37 88.456 1.606 -10.695 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.016 0.697 -11.626 1.00 0.00 N ATOM 297 CD2 HIS A 37 87.957 2.829 -11.001 1.00 0.00 C ATOM 298 CE1 HIS A 37 87.265 1.378 -12.470 1.00 0.00 C ATOM 299 NE2 HIS A 37 87.200 2.675 -12.133 1.00 0.00 N ATOM 0 H HIS A 37 91.702 3.261 -10.715 1.00 0.00 H new ATOM 0 HA HIS A 37 90.387 2.924 -8.919 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.602 0.136 -9.683 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.790 1.275 -8.627 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.124 3.747 -10.458 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.765 0.946 -13.325 1.00 0.00 H new ATOM 0 HE2 HIS A 37 86.686 3.406 -12.625 1.00 0.00 H new ATOM 307 N HIS A 38 91.280 0.793 -7.483 1.00 0.00 N ATOM 308 CA HIS A 38 92.144 -0.017 -6.637 1.00 0.00 C ATOM 309 C HIS A 38 91.365 -1.224 -6.137 1.00 0.00 C ATOM 310 O HIS A 38 90.504 -1.108 -5.266 1.00 0.00 O ATOM 311 CB HIS A 38 92.707 0.802 -5.474 1.00 0.00 C ATOM 312 CG HIS A 38 91.663 1.340 -4.558 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.982 2.513 -4.779 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.180 0.826 -3.410 1.00 0.00 C ATOM 315 CE1 HIS A 38 90.098 2.664 -3.772 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.181 1.660 -2.908 1.00 0.00 N ATOM 0 H HIS A 38 90.369 1.005 -7.075 1.00 0.00 H new ATOM 0 HA HIS A 38 92.996 -0.362 -7.223 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.394 0.178 -4.901 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.289 1.632 -5.874 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.515 -0.091 -2.949 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.412 3.493 -3.681 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.632 1.527 -2.059 1.00 0.00 H new ATOM 324 N ARG A 39 91.650 -2.376 -6.732 1.00 0.00 N ATOM 325 CA ARG A 39 90.961 -3.611 -6.391 1.00 0.00 C ATOM 326 C ARG A 39 91.349 -4.141 -5.016 1.00 0.00 C ATOM 327 O ARG A 39 90.814 -5.160 -4.579 1.00 0.00 O ATOM 328 CB ARG A 39 91.247 -4.679 -7.450 1.00 0.00 C ATOM 329 CG ARG A 39 91.155 -4.163 -8.878 1.00 0.00 C ATOM 330 CD ARG A 39 90.341 -5.098 -9.760 1.00 0.00 C ATOM 331 NE ARG A 39 90.182 -4.572 -11.113 1.00 0.00 N ATOM 332 CZ ARG A 39 89.232 -4.970 -11.956 1.00 0.00 C ATOM 333 NH1 ARG A 39 88.357 -5.901 -11.592 1.00 0.00 N ATOM 334 NH2 ARG A 39 89.156 -4.438 -13.169 1.00 0.00 N ATOM 0 H ARG A 39 92.359 -2.479 -7.458 1.00 0.00 H new ATOM 0 HA ARG A 39 89.896 -3.382 -6.363 1.00 0.00 H new ATOM 0 HB2 ARG A 39 92.245 -5.086 -7.283 1.00 0.00 H new ATOM 0 HB3 ARG A 39 90.543 -5.501 -7.324 1.00 0.00 H new ATOM 0 HG2 ARG A 39 90.700 -3.173 -8.879 1.00 0.00 H new ATOM 0 HG3 ARG A 39 92.158 -4.053 -9.291 1.00 0.00 H new ATOM 0 HD2 ARG A 39 90.829 -6.071 -9.804 1.00 0.00 H new ATOM 0 HD3 ARG A 39 89.359 -5.254 -9.314 1.00 0.00 H new ATOM 0 HE ARG A 39 90.837 -3.858 -11.431 1.00 0.00 H new ATOM 0 HH11 ARG A 39 88.411 -6.315 -10.662 1.00 0.00 H new ATOM 0 HH12 ARG A 39 87.631 -6.201 -12.243 1.00 0.00 H new ATOM 0 HH21 ARG A 39 89.826 -3.724 -13.456 1.00 0.00 H new ATOM 0 HH22 ARG A 39 88.428 -4.743 -13.815 1.00 0.00 H new ATOM 348 N SER A 40 92.268 -3.466 -4.320 1.00 0.00 N ATOM 349 CA SER A 40 92.678 -3.932 -3.000 1.00 0.00 C ATOM 350 C SER A 40 93.818 -3.112 -2.404 1.00 0.00 C ATOM 351 O SER A 40 94.881 -3.662 -2.113 1.00 0.00 O ATOM 352 CB SER A 40 93.107 -5.404 -3.067 1.00 0.00 C ATOM 353 OG SER A 40 94.164 -5.587 -3.992 1.00 0.00 O ATOM 0 H SER A 40 92.731 -2.616 -4.641 1.00 0.00 H new ATOM 0 HA SER A 40 91.810 -3.813 -2.351 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.423 -5.739 -2.079 1.00 0.00 H new ATOM 0 HB3 SER A 40 92.256 -6.021 -3.356 1.00 0.00 H new ATOM 0 HG SER A 40 94.953 -5.090 -3.690 1.00 0.00 H new ATOM 359 N LEU A 41 93.605 -1.809 -2.188 1.00 0.00 N ATOM 360 CA LEU A 41 94.638 -0.983 -1.591 1.00 0.00 C ATOM 361 C LEU A 41 95.704 -0.648 -2.615 1.00 0.00 C ATOM 362 O LEU A 41 95.453 -0.715 -3.819 1.00 0.00 O ATOM 363 CB LEU A 41 95.246 -1.679 -0.366 1.00 0.00 C ATOM 364 CG LEU A 41 94.243 -2.449 0.504 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.876 -3.712 1.067 1.00 0.00 C ATOM 366 CD2 LEU A 41 93.723 -1.566 1.622 1.00 0.00 C ATOM 0 H LEU A 41 92.740 -1.319 -2.416 1.00 0.00 H new ATOM 0 HA LEU A 41 94.187 -0.050 -1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 41 96.017 -2.371 -0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.740 -0.929 0.252 1.00 0.00 H new ATOM 0 HG LEU A 41 93.401 -2.743 -0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 41 94.147 -4.242 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 41 95.196 -4.355 0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.739 -3.446 1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 41 93.013 -2.128 2.229 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.556 -1.240 2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 41 93.226 -0.694 1.196 1.00 0.00 H new ATOM 378 N SER A 42 96.878 -0.238 -2.145 1.00 0.00 N ATOM 379 CA SER A 42 97.947 0.157 -3.051 1.00 0.00 C ATOM 380 C SER A 42 97.522 1.402 -3.836 1.00 0.00 C ATOM 381 O SER A 42 98.291 1.945 -4.626 1.00 0.00 O ATOM 382 CB SER A 42 98.293 -0.983 -4.013 1.00 0.00 C ATOM 383 OG SER A 42 99.401 -1.729 -3.542 1.00 0.00 O ATOM 0 H SER A 42 97.110 -0.171 -1.154 1.00 0.00 H new ATOM 0 HA SER A 42 98.836 0.387 -2.464 1.00 0.00 H new ATOM 0 HB2 SER A 42 97.431 -1.640 -4.128 1.00 0.00 H new ATOM 0 HB3 SER A 42 98.517 -0.576 -4.999 1.00 0.00 H new ATOM 0 HG SER A 42 99.601 -2.452 -4.173 1.00 0.00 H new ATOM 389 N GLY A 43 96.282 1.845 -3.598 1.00 0.00 N ATOM 390 CA GLY A 43 95.746 3.002 -4.246 1.00 0.00 C ATOM 391 C GLY A 43 94.796 3.717 -3.323 1.00 0.00 C ATOM 392 O GLY A 43 95.212 4.452 -2.430 1.00 0.00 O ATOM 0 H GLY A 43 95.638 1.397 -2.947 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.554 3.672 -4.539 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.228 2.710 -5.159 1.00 0.00 H new ATOM 396 N CYS A 44 93.513 3.457 -3.515 1.00 0.00 N ATOM 397 CA CYS A 44 92.472 4.056 -2.666 1.00 0.00 C ATOM 398 C CYS A 44 92.606 5.585 -2.602 1.00 0.00 C ATOM 399 O CYS A 44 93.511 6.097 -1.946 1.00 0.00 O ATOM 400 CB CYS A 44 92.556 3.473 -1.254 1.00 0.00 C ATOM 401 SG CYS A 44 90.985 3.514 -0.335 1.00 0.00 S ATOM 0 H CYS A 44 93.159 2.839 -4.245 1.00 0.00 H new ATOM 0 HA CYS A 44 91.504 3.820 -3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.899 2.440 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.309 4.024 -0.690 1.00 0.00 H new ATOM 0 HG CYS A 44 90.623 2.301 -0.040 1.00 0.00 H new ATOM 406 N PRO A 45 91.715 6.339 -3.291 1.00 0.00 N ATOM 407 CA PRO A 45 91.761 7.808 -3.324 1.00 0.00 C ATOM 408 C PRO A 45 90.949 8.486 -2.231 1.00 0.00 C ATOM 409 O PRO A 45 90.356 9.536 -2.472 1.00 0.00 O ATOM 410 CB PRO A 45 91.115 8.126 -4.668 1.00 0.00 C ATOM 411 CG PRO A 45 90.110 7.036 -4.871 1.00 0.00 C ATOM 412 CD PRO A 45 90.606 5.821 -4.115 1.00 0.00 C ATOM 0 HA PRO A 45 92.781 8.164 -3.179 1.00 0.00 H new ATOM 0 HB2 PRO A 45 90.639 9.107 -4.657 1.00 0.00 H new ATOM 0 HB3 PRO A 45 91.853 8.139 -5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.130 7.343 -4.505 1.00 0.00 H new ATOM 0 HG3 PRO A 45 89.997 6.810 -5.931 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.819 5.387 -3.498 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.945 5.039 -4.795 1.00 0.00 H new ATOM 420 N HIS A 46 90.885 7.900 -1.047 1.00 0.00 N ATOM 421 CA HIS A 46 90.096 8.497 0.016 1.00 0.00 C ATOM 422 C HIS A 46 90.938 8.823 1.263 1.00 0.00 C ATOM 423 O HIS A 46 91.495 9.917 1.354 1.00 0.00 O ATOM 424 CB HIS A 46 88.923 7.580 0.333 1.00 0.00 C ATOM 425 CG HIS A 46 88.342 6.895 -0.871 1.00 0.00 C ATOM 426 ND1 HIS A 46 87.638 7.581 -1.829 1.00 0.00 N ATOM 427 CD2 HIS A 46 88.378 5.586 -1.201 1.00 0.00 C ATOM 428 CE1 HIS A 46 87.260 6.673 -2.715 1.00 0.00 C ATOM 429 NE2 HIS A 46 87.685 5.449 -2.375 1.00 0.00 N ATOM 0 H HIS A 46 91.359 7.031 -0.801 1.00 0.00 H new ATOM 0 HA HIS A 46 89.713 9.458 -0.327 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.249 6.824 1.047 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.141 8.162 0.820 1.00 0.00 H new ATOM 0 HD2 HIS A 46 88.862 4.797 -0.645 1.00 0.00 H new ATOM 0 HE1 HIS A 46 86.682 6.892 -3.601 1.00 0.00 H new ATOM 0 HE2 HIS A 46 87.524 4.583 -2.890 1.00 0.00 H new ATOM 437 N LYS A 47 91.023 7.899 2.231 1.00 0.00 N ATOM 438 CA LYS A 47 91.793 8.139 3.450 1.00 0.00 C ATOM 439 C LYS A 47 91.055 9.087 4.391 1.00 0.00 C ATOM 440 O LYS A 47 91.495 10.212 4.627 1.00 0.00 O ATOM 441 CB LYS A 47 93.180 8.700 3.111 1.00 0.00 C ATOM 442 CG LYS A 47 94.317 7.899 3.722 1.00 0.00 C ATOM 443 CD LYS A 47 95.362 8.803 4.361 1.00 0.00 C ATOM 444 CE LYS A 47 96.774 8.349 4.025 1.00 0.00 C ATOM 445 NZ LYS A 47 97.261 8.949 2.753 1.00 0.00 N ATOM 0 H LYS A 47 90.570 6.986 2.190 1.00 0.00 H new ATOM 0 HA LYS A 47 91.916 7.183 3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.301 8.722 2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.243 9.731 3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.919 7.216 4.472 1.00 0.00 H new ATOM 0 HG3 LYS A 47 94.787 7.288 2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.217 9.827 4.018 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.228 8.807 5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 47 97.447 8.624 4.837 1.00 0.00 H new ATOM 0 HE3 LYS A 47 96.797 7.262 3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 98.227 8.615 2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 96.634 8.666 1.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 97.263 9.986 2.837 1.00 0.00 H new ATOM 459 N ASP A 48 89.935 8.623 4.942 1.00 0.00 N ATOM 460 CA ASP A 48 89.158 9.441 5.869 1.00 0.00 C ATOM 461 C ASP A 48 88.396 8.569 6.861 1.00 0.00 C ATOM 462 O ASP A 48 87.446 9.021 7.501 1.00 0.00 O ATOM 463 CB ASP A 48 88.196 10.358 5.110 1.00 0.00 C ATOM 464 CG ASP A 48 88.117 11.741 5.723 1.00 0.00 C ATOM 465 OD1 ASP A 48 89.179 12.377 5.893 1.00 0.00 O ATOM 466 OD2 ASP A 48 86.994 12.191 6.032 1.00 0.00 O ATOM 0 H ASP A 48 89.549 7.696 4.765 1.00 0.00 H new ATOM 0 HA ASP A 48 89.855 10.064 6.430 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.519 10.441 4.072 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.202 9.910 5.100 1.00 0.00 H new ATOM 471 N ARG A 49 88.830 7.317 6.990 1.00 0.00 N ATOM 472 CA ARG A 49 88.210 6.368 7.912 1.00 0.00 C ATOM 473 C ARG A 49 86.690 6.295 7.746 1.00 0.00 C ATOM 474 O ARG A 49 86.117 6.937 6.872 1.00 0.00 O ATOM 475 CB ARG A 49 88.562 6.724 9.364 1.00 0.00 C ATOM 476 CG ARG A 49 87.778 7.894 9.943 1.00 0.00 C ATOM 477 CD ARG A 49 87.570 7.726 11.440 1.00 0.00 C ATOM 478 NE ARG A 49 86.891 8.873 12.038 1.00 0.00 N ATOM 479 CZ ARG A 49 87.519 9.890 12.628 1.00 0.00 C ATOM 480 NH1 ARG A 49 88.845 9.925 12.683 1.00 0.00 N ATOM 481 NH2 ARG A 49 86.816 10.879 13.161 1.00 0.00 N ATOM 0 H ARG A 49 89.615 6.934 6.463 1.00 0.00 H new ATOM 0 HA ARG A 49 88.611 5.384 7.669 1.00 0.00 H new ATOM 0 HB2 ARG A 49 88.394 5.847 9.989 1.00 0.00 H new ATOM 0 HB3 ARG A 49 89.626 6.955 9.419 1.00 0.00 H new ATOM 0 HG2 ARG A 49 88.311 8.825 9.749 1.00 0.00 H new ATOM 0 HG3 ARG A 49 86.812 7.970 9.445 1.00 0.00 H new ATOM 0 HD2 ARG A 49 86.986 6.824 11.624 1.00 0.00 H new ATOM 0 HD3 ARG A 49 88.536 7.585 11.925 1.00 0.00 H new ATOM 0 HE ARG A 49 85.872 8.897 12.002 1.00 0.00 H new ATOM 0 HH11 ARG A 49 89.393 9.169 12.272 1.00 0.00 H new ATOM 0 HH12 ARG A 49 89.316 10.708 13.137 1.00 0.00 H new ATOM 0 HH21 ARG A 49 85.797 10.861 13.119 1.00 0.00 H new ATOM 0 HH22 ARG A 49 87.294 11.658 13.613 1.00 0.00 H new ATOM 495 N VAL A 50 86.067 5.479 8.598 1.00 0.00 N ATOM 496 CA VAL A 50 84.616 5.253 8.609 1.00 0.00 C ATOM 497 C VAL A 50 83.957 5.480 7.234 1.00 0.00 C ATOM 498 O VAL A 50 83.786 4.516 6.488 1.00 0.00 O ATOM 499 CB VAL A 50 83.922 6.066 9.728 1.00 0.00 C ATOM 500 CG1 VAL A 50 82.404 5.989 9.611 1.00 0.00 C ATOM 501 CG2 VAL A 50 84.371 5.563 11.091 1.00 0.00 C ATOM 0 H VAL A 50 86.563 4.946 9.313 1.00 0.00 H new ATOM 0 HA VAL A 50 84.473 4.196 8.834 1.00 0.00 H new ATOM 0 HB VAL A 50 84.212 7.111 9.617 1.00 0.00 H new ATOM 0 HG11 VAL A 50 81.947 6.571 10.412 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.092 6.392 8.647 1.00 0.00 H new ATOM 0 HG13 VAL A 50 82.085 4.950 9.690 1.00 0.00 H new ATOM 0 HG21 VAL A 50 83.878 6.141 11.873 1.00 0.00 H new ATOM 0 HG22 VAL A 50 84.106 4.511 11.196 1.00 0.00 H new ATOM 0 HG23 VAL A 50 85.451 5.676 11.183 1.00 0.00 H new ATOM 511 N PRO A 51 83.571 6.727 6.845 1.00 0.00 N ATOM 512 CA PRO A 51 82.946 6.950 5.537 1.00 0.00 C ATOM 513 C PRO A 51 83.703 6.236 4.414 1.00 0.00 C ATOM 514 O PRO A 51 84.814 5.748 4.617 1.00 0.00 O ATOM 515 CB PRO A 51 83.013 8.467 5.355 1.00 0.00 C ATOM 516 CG PRO A 51 83.046 9.024 6.734 1.00 0.00 C ATOM 517 CD PRO A 51 83.705 7.989 7.609 1.00 0.00 C ATOM 0 HA PRO A 51 81.930 6.557 5.496 1.00 0.00 H new ATOM 0 HB2 PRO A 51 83.900 8.757 4.792 1.00 0.00 H new ATOM 0 HB3 PRO A 51 82.149 8.836 4.802 1.00 0.00 H new ATOM 0 HG2 PRO A 51 83.602 9.961 6.759 1.00 0.00 H new ATOM 0 HG3 PRO A 51 82.038 9.242 7.086 1.00 0.00 H new ATOM 0 HD2 PRO A 51 84.751 8.233 7.795 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.216 7.920 8.581 1.00 0.00 H new ATOM 525 N PRO A 52 83.114 6.157 3.210 1.00 0.00 N ATOM 526 CA PRO A 52 83.746 5.492 2.069 1.00 0.00 C ATOM 527 C PRO A 52 85.178 5.963 1.850 1.00 0.00 C ATOM 528 O PRO A 52 85.405 6.995 1.221 1.00 0.00 O ATOM 529 CB PRO A 52 82.859 5.883 0.873 1.00 0.00 C ATOM 530 CG PRO A 52 81.931 6.939 1.384 1.00 0.00 C ATOM 531 CD PRO A 52 81.797 6.699 2.858 1.00 0.00 C ATOM 0 HA PRO A 52 83.818 4.415 2.219 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.461 6.258 0.045 1.00 0.00 H new ATOM 0 HB3 PRO A 52 82.304 5.022 0.499 1.00 0.00 H new ATOM 0 HG2 PRO A 52 82.327 7.935 1.186 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.961 6.878 0.890 1.00 0.00 H new ATOM 0 HD2 PRO A 52 81.578 7.618 3.401 1.00 0.00 H new ATOM 0 HD3 PRO A 52 80.995 5.996 3.084 1.00 0.00 H new ATOM 539 N GLU A 53 86.146 5.212 2.376 1.00 0.00 N ATOM 540 CA GLU A 53 87.535 5.584 2.232 1.00 0.00 C ATOM 541 C GLU A 53 88.484 4.390 2.321 1.00 0.00 C ATOM 542 O GLU A 53 88.655 3.650 1.355 1.00 0.00 O ATOM 543 CB GLU A 53 87.899 6.633 3.279 1.00 0.00 C ATOM 544 CG GLU A 53 87.316 8.006 2.988 1.00 0.00 C ATOM 545 CD GLU A 53 86.014 8.262 3.712 1.00 0.00 C ATOM 546 OE1 GLU A 53 86.000 8.181 4.955 1.00 0.00 O ATOM 547 OE2 GLU A 53 85.007 8.551 3.033 1.00 0.00 O ATOM 0 H GLU A 53 85.986 4.351 2.900 1.00 0.00 H new ATOM 0 HA GLU A 53 87.655 6.001 1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.549 6.298 4.255 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.984 6.713 3.340 1.00 0.00 H new ATOM 0 HG2 GLU A 53 88.040 8.770 3.273 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.154 8.105 1.915 1.00 0.00 H new ATOM 554 N ILE A 54 89.127 4.236 3.468 1.00 0.00 N ATOM 555 CA ILE A 54 90.085 3.156 3.678 1.00 0.00 C ATOM 556 C ILE A 54 90.077 2.695 5.126 1.00 0.00 C ATOM 557 O ILE A 54 91.040 2.081 5.592 1.00 0.00 O ATOM 558 CB ILE A 54 91.534 3.563 3.311 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.591 4.971 2.711 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.144 2.551 2.357 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.002 5.485 2.526 1.00 0.00 C ATOM 0 H ILE A 54 89.003 4.849 4.274 1.00 0.00 H new ATOM 0 HA ILE A 54 89.769 2.348 3.018 1.00 0.00 H new ATOM 0 HB ILE A 54 92.118 3.574 4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.083 4.968 1.747 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.044 5.657 3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.162 2.852 2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.161 1.569 2.830 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.548 2.504 1.446 1.00 0.00 H new ATOM 0 HD11 ILE A 54 92.971 6.487 2.097 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.506 5.519 3.492 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.546 4.820 1.855 1.00 0.00 H new ATOM 573 N LEU A 55 89.006 3.013 5.848 1.00 0.00 N ATOM 574 CA LEU A 55 88.902 2.626 7.252 1.00 0.00 C ATOM 575 C LEU A 55 89.281 1.164 7.445 1.00 0.00 C ATOM 576 O LEU A 55 89.756 0.762 8.506 1.00 0.00 O ATOM 577 CB LEU A 55 87.480 2.858 7.765 1.00 0.00 C ATOM 578 CG LEU A 55 87.161 2.230 9.129 1.00 0.00 C ATOM 579 CD1 LEU A 55 87.775 3.048 10.255 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.655 2.099 9.317 1.00 0.00 C ATOM 0 H LEU A 55 88.205 3.532 5.489 1.00 0.00 H new ATOM 0 HA LEU A 55 89.596 3.245 7.821 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.306 3.932 7.829 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.778 2.464 7.030 1.00 0.00 H new ATOM 0 HG LEU A 55 87.598 1.232 9.158 1.00 0.00 H new ATOM 0 HD11 LEU A 55 87.537 2.585 11.213 1.00 0.00 H new ATOM 0 HD12 LEU A 55 88.857 3.085 10.129 1.00 0.00 H new ATOM 0 HD13 LEU A 55 87.372 4.060 10.231 1.00 0.00 H new ATOM 0 HD21 LEU A 55 85.447 1.652 10.289 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.195 3.086 9.265 1.00 0.00 H new ATOM 0 HD23 LEU A 55 85.244 1.465 8.531 1.00 0.00 H new