USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 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 1 THR H1 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD Single : A 1 THR N :NH3+ 128:sc= 0.921 (180deg=-0.264) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0504 USER MOD Single : A 6 THR OG1 : rot 41:sc= 0.0959 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 130:sc= -0.0062 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.548 USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= -0.0773 (180deg=-0.315) USER MOD Single : A 34 ASN : amide:sc= 1.15 K(o=1.1,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 5.276 7.139 -0.974 1.00 0.00 N ATOM 2 CA THR A 1 4.638 7.243 -2.241 1.00 0.00 C ATOM 3 C THR A 1 4.208 5.850 -2.630 1.00 0.00 C ATOM 4 O THR A 1 4.594 4.891 -1.969 1.00 0.00 O ATOM 5 CB THR A 1 5.607 7.806 -3.294 1.00 0.00 C ATOM 6 OG1 THR A 1 6.936 7.339 -3.020 1.00 0.00 O ATOM 7 CG2 THR A 1 5.580 9.328 -3.312 1.00 0.00 C ATOM 0 H3 THR A 1 6.208 7.598 -1.016 1.00 0.00 H new ATOM 0 HA THR A 1 3.785 7.920 -2.185 1.00 0.00 H new ATOM 0 HB THR A 1 5.291 7.455 -4.276 1.00 0.00 H new ATOM 0 HG1 THR A 1 7.553 7.696 -3.692 1.00 0.00 H new ATOM 0 HG21 THR A 1 6.275 9.695 -4.067 1.00 0.00 H new ATOM 0 HG22 THR A 1 4.573 9.671 -3.549 1.00 0.00 H new ATOM 0 HG23 THR A 1 5.872 9.709 -2.333 1.00 0.00 H new ATOM 15 N PHE A 2 3.403 5.749 -3.659 1.00 0.00 N ATOM 16 CA PHE A 2 2.899 4.469 -4.126 1.00 0.00 C ATOM 17 C PHE A 2 4.031 3.457 -4.344 1.00 0.00 C ATOM 18 O PHE A 2 4.721 3.497 -5.359 1.00 0.00 O ATOM 19 CB PHE A 2 2.104 4.680 -5.422 1.00 0.00 C ATOM 20 CG PHE A 2 1.745 3.419 -6.164 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.218 2.321 -5.501 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.932 3.342 -7.535 1.00 0.00 C ATOM 23 CE1 PHE A 2 0.885 1.173 -6.194 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.601 2.196 -8.232 1.00 0.00 C ATOM 25 CZ PHE A 2 1.077 1.110 -7.561 1.00 0.00 C ATOM 0 H PHE A 2 3.075 6.549 -4.201 1.00 0.00 H new ATOM 0 HA PHE A 2 2.245 4.055 -3.359 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.186 5.217 -5.183 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.684 5.321 -6.086 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.066 2.364 -4.433 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.342 4.189 -8.065 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.474 0.324 -5.667 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.752 2.150 -9.300 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.817 0.213 -8.103 1.00 0.00 H new ATOM 35 N CYS A 3 4.216 2.570 -3.365 1.00 0.00 N ATOM 36 CA CYS A 3 5.261 1.548 -3.429 1.00 0.00 C ATOM 37 C CYS A 3 5.091 0.676 -4.670 1.00 0.00 C ATOM 38 O CYS A 3 5.937 0.661 -5.561 1.00 0.00 O ATOM 39 CB CYS A 3 5.209 0.640 -2.194 1.00 0.00 C ATOM 40 SG CYS A 3 4.511 1.406 -0.693 1.00 0.00 S ATOM 0 H CYS A 3 3.653 2.539 -2.515 1.00 0.00 H new ATOM 0 HA CYS A 3 6.219 2.066 -3.469 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.620 -0.244 -2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.220 0.299 -1.971 1.00 0.00 H new ATOM 45 N GLY A 4 3.986 -0.055 -4.702 1.00 0.00 N ATOM 46 CA GLY A 4 3.696 -0.936 -5.815 1.00 0.00 C ATOM 47 C GLY A 4 2.657 -1.976 -5.450 1.00 0.00 C ATOM 48 O GLY A 4 2.804 -3.149 -5.781 1.00 0.00 O ATOM 0 H GLY A 4 3.278 -0.053 -3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.341 -0.348 -6.661 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.612 -1.433 -6.134 1.00 0.00 H new ATOM 52 N GLU A 5 1.603 -1.536 -4.766 1.00 0.00 N ATOM 53 CA GLU A 5 0.520 -2.411 -4.337 1.00 0.00 C ATOM 54 C GLU A 5 -0.734 -1.598 -4.075 1.00 0.00 C ATOM 55 O GLU A 5 -0.670 -0.384 -3.861 1.00 0.00 O ATOM 56 CB GLU A 5 0.881 -3.155 -3.048 1.00 0.00 C ATOM 57 CG GLU A 5 1.721 -4.404 -3.241 1.00 0.00 C ATOM 58 CD GLU A 5 2.103 -5.032 -1.921 1.00 0.00 C ATOM 59 OE1 GLU A 5 2.838 -4.386 -1.147 1.00 0.00 O ATOM 60 OE2 GLU A 5 1.664 -6.166 -1.643 1.00 0.00 O ATOM 0 H GLU A 5 1.478 -0.561 -4.494 1.00 0.00 H new ATOM 0 HA GLU A 5 0.351 -3.133 -5.136 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.419 -2.472 -2.391 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.041 -3.431 -2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.166 -5.126 -3.840 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.623 -4.153 -3.799 1.00 0.00 H new ATOM 67 N THR A 6 -1.860 -2.279 -4.061 1.00 0.00 N ATOM 68 CA THR A 6 -3.140 -1.655 -3.793 1.00 0.00 C ATOM 69 C THR A 6 -3.928 -2.518 -2.816 1.00 0.00 C ATOM 70 O THR A 6 -4.218 -3.684 -3.098 1.00 0.00 O ATOM 71 CB THR A 6 -3.957 -1.457 -5.086 1.00 0.00 C ATOM 72 OG1 THR A 6 -3.905 -2.648 -5.886 1.00 0.00 O ATOM 73 CG2 THR A 6 -3.431 -0.277 -5.891 1.00 0.00 C ATOM 0 H THR A 6 -1.915 -3.283 -4.235 1.00 0.00 H new ATOM 0 HA THR A 6 -2.955 -0.672 -3.361 1.00 0.00 H new ATOM 0 HB THR A 6 -4.990 -1.250 -4.805 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.983 -3.435 -5.307 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.026 -0.161 -6.797 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.500 0.631 -5.293 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.390 -0.456 -6.161 1.00 0.00 H new ATOM 81 N CYS A 7 -4.265 -1.957 -1.667 1.00 0.00 N ATOM 82 CA CYS A 7 -5.016 -2.687 -0.658 1.00 0.00 C ATOM 83 C CYS A 7 -6.504 -2.715 -1.028 1.00 0.00 C ATOM 84 O CYS A 7 -7.329 -2.038 -0.423 1.00 0.00 O ATOM 85 CB CYS A 7 -4.782 -2.086 0.737 1.00 0.00 C ATOM 86 SG CYS A 7 -4.865 -0.271 0.805 1.00 0.00 S ATOM 0 H CYS A 7 -4.031 -0.998 -1.409 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.661 -3.717 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.523 -2.496 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.804 -2.405 1.096 1.00 0.00 H new ATOM 91 N ARG A 8 -6.802 -3.490 -2.070 1.00 0.00 N ATOM 92 CA ARG A 8 -8.154 -3.636 -2.619 1.00 0.00 C ATOM 93 C ARG A 8 -9.096 -4.419 -1.701 1.00 0.00 C ATOM 94 O ARG A 8 -9.303 -4.065 -0.547 1.00 0.00 O ATOM 95 CB ARG A 8 -8.059 -4.316 -3.994 1.00 0.00 C ATOM 96 CG ARG A 8 -7.120 -5.516 -4.029 1.00 0.00 C ATOM 97 CD ARG A 8 -6.547 -5.732 -5.423 1.00 0.00 C ATOM 98 NE ARG A 8 -5.717 -6.941 -5.507 1.00 0.00 N ATOM 99 CZ ARG A 8 -4.519 -7.086 -4.923 1.00 0.00 C ATOM 100 NH1 ARG A 8 -3.954 -6.075 -4.274 1.00 0.00 N ATOM 101 NH2 ARG A 8 -3.871 -8.242 -5.015 1.00 0.00 N ATOM 0 H ARG A 8 -6.103 -4.043 -2.565 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.584 -2.639 -2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.055 -4.638 -4.298 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.723 -3.583 -4.728 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.307 -5.365 -3.319 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.657 -6.410 -3.712 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.364 -5.805 -6.141 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.950 -4.865 -5.706 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.078 -7.726 -6.048 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.432 -5.176 -4.216 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.042 -6.198 -3.834 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.285 -9.019 -5.530 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.959 -8.352 -4.571 1.00 0.00 H new ATOM 115 N VAL A 9 -9.666 -5.493 -2.237 1.00 0.00 N ATOM 116 CA VAL A 9 -10.598 -6.338 -1.482 1.00 0.00 C ATOM 117 C VAL A 9 -9.830 -7.406 -0.713 1.00 0.00 C ATOM 118 O VAL A 9 -10.379 -8.413 -0.272 1.00 0.00 O ATOM 119 CB VAL A 9 -11.629 -7.014 -2.410 1.00 0.00 C ATOM 120 CG1 VAL A 9 -12.539 -5.972 -3.044 1.00 0.00 C ATOM 121 CG2 VAL A 9 -10.931 -7.839 -3.484 1.00 0.00 C ATOM 0 H VAL A 9 -9.501 -5.804 -3.194 1.00 0.00 H new ATOM 0 HA VAL A 9 -11.136 -5.696 -0.785 1.00 0.00 H new ATOM 0 HB VAL A 9 -12.240 -7.687 -1.808 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -13.260 -6.466 -3.695 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -13.069 -5.428 -2.262 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.940 -5.274 -3.629 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.677 -8.306 -4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.292 -7.190 -4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.324 -8.611 -3.012 1.00 0.00 H new ATOM 131 N ILE A 10 -8.556 -7.118 -0.550 1.00 0.00 N ATOM 132 CA ILE A 10 -7.594 -7.939 0.168 1.00 0.00 C ATOM 133 C ILE A 10 -6.404 -7.042 0.463 1.00 0.00 C ATOM 134 O ILE A 10 -5.347 -7.169 -0.156 1.00 0.00 O ATOM 135 CB ILE A 10 -7.126 -9.179 -0.642 1.00 0.00 C ATOM 136 CG1 ILE A 10 -7.023 -8.844 -2.138 1.00 0.00 C ATOM 137 CG2 ILE A 10 -8.052 -10.365 -0.409 1.00 0.00 C ATOM 138 CD1 ILE A 10 -6.514 -9.988 -2.990 1.00 0.00 C ATOM 0 H ILE A 10 -8.140 -6.268 -0.930 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.060 -8.332 1.072 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.133 -9.459 -0.289 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.006 -8.543 -2.501 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.360 -7.988 -2.264 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.701 -11.220 -0.988 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.056 -10.621 0.650 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.063 -10.104 -0.723 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.470 -9.673 -4.033 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.517 -10.276 -2.655 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.188 -10.839 -2.896 1.00 0.00 H new ATOM 150 N PRO A 11 -6.597 -6.049 1.351 1.00 0.00 N ATOM 151 CA PRO A 11 -5.571 -5.057 1.668 1.00 0.00 C ATOM 152 C PRO A 11 -4.325 -5.588 2.343 1.00 0.00 C ATOM 153 O PRO A 11 -3.936 -6.744 2.194 1.00 0.00 O ATOM 154 CB PRO A 11 -6.275 -4.095 2.624 1.00 0.00 C ATOM 155 CG PRO A 11 -7.709 -4.283 2.360 1.00 0.00 C ATOM 156 CD PRO A 11 -7.859 -5.747 2.063 1.00 0.00 C ATOM 0 HA PRO A 11 -5.202 -4.622 0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.031 -4.321 3.662 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.971 -3.064 2.442 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.311 -3.991 3.221 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.039 -3.673 1.519 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.966 -6.339 2.972 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.734 -5.950 1.446 1.00 0.00 H new ATOM 164 N VAL A 12 -3.714 -4.680 3.088 1.00 0.00 N ATOM 165 CA VAL A 12 -2.497 -4.931 3.819 1.00 0.00 C ATOM 166 C VAL A 12 -1.379 -5.313 2.867 1.00 0.00 C ATOM 167 O VAL A 12 -1.061 -6.488 2.694 1.00 0.00 O ATOM 168 CB VAL A 12 -2.655 -6.018 4.908 1.00 0.00 C ATOM 169 CG1 VAL A 12 -1.418 -6.076 5.796 1.00 0.00 C ATOM 170 CG2 VAL A 12 -3.905 -5.776 5.745 1.00 0.00 C ATOM 0 H VAL A 12 -4.064 -3.728 3.199 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.248 -4.002 4.331 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.764 -6.980 4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.551 -6.847 6.555 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.544 -6.312 5.188 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.273 -5.111 6.281 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.992 -6.555 6.503 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.835 -4.803 6.231 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.784 -5.797 5.101 1.00 0.00 H new ATOM 180 N CYS A 13 -0.812 -4.290 2.247 1.00 0.00 N ATOM 181 CA CYS A 13 0.276 -4.448 1.287 1.00 0.00 C ATOM 182 C CYS A 13 1.365 -5.357 1.868 1.00 0.00 C ATOM 183 O CYS A 13 2.109 -4.948 2.756 1.00 0.00 O ATOM 184 CB CYS A 13 0.855 -3.071 0.985 1.00 0.00 C ATOM 185 SG CYS A 13 -0.375 -1.730 1.145 1.00 0.00 S ATOM 0 H CYS A 13 -1.093 -3.321 2.394 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.100 -4.905 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.687 -2.876 1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.260 -3.067 -0.027 1.00 0.00 H new ATOM 190 N THR A 14 1.408 -6.602 1.409 1.00 0.00 N ATOM 191 CA THR A 14 2.353 -7.583 1.927 1.00 0.00 C ATOM 192 C THR A 14 3.707 -7.589 1.204 1.00 0.00 C ATOM 193 O THR A 14 4.711 -8.000 1.788 1.00 0.00 O ATOM 194 CB THR A 14 1.744 -9.005 1.895 1.00 0.00 C ATOM 195 OG1 THR A 14 2.672 -9.957 2.434 1.00 0.00 O ATOM 196 CG2 THR A 14 1.360 -9.410 0.477 1.00 0.00 C ATOM 0 H THR A 14 0.795 -6.957 0.675 1.00 0.00 H new ATOM 0 HA THR A 14 2.547 -7.280 2.956 1.00 0.00 H new ATOM 0 HB THR A 14 0.842 -8.993 2.506 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.274 -10.852 2.409 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.935 -10.414 0.488 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.624 -8.708 0.085 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.246 -9.398 -0.157 1.00 0.00 H new ATOM 204 N TYR A 15 3.750 -7.159 -0.048 1.00 0.00 N ATOM 205 CA TYR A 15 5.005 -7.156 -0.799 1.00 0.00 C ATOM 206 C TYR A 15 5.890 -6.005 -0.346 1.00 0.00 C ATOM 207 O TYR A 15 7.070 -6.181 -0.047 1.00 0.00 O ATOM 208 CB TYR A 15 4.724 -7.058 -2.303 1.00 0.00 C ATOM 209 CG TYR A 15 5.965 -6.990 -3.168 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.967 -7.947 -3.066 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.126 -5.965 -4.092 1.00 0.00 C ATOM 212 CE1 TYR A 15 8.096 -7.884 -3.861 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.251 -5.896 -4.891 1.00 0.00 C ATOM 214 CZ TYR A 15 8.232 -6.856 -4.772 1.00 0.00 C ATOM 215 OH TYR A 15 9.354 -6.789 -5.565 1.00 0.00 O ATOM 0 H TYR A 15 2.942 -6.810 -0.564 1.00 0.00 H new ATOM 0 HA TYR A 15 5.530 -8.091 -0.605 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.131 -7.921 -2.606 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.117 -6.172 -2.490 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.862 -8.753 -2.354 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.360 -5.210 -4.187 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.867 -8.635 -3.770 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.361 -5.093 -5.605 1.00 0.00 H new ATOM 0 HH TYR A 15 9.294 -6.007 -6.152 1.00 0.00 H new ATOM 225 N SER A 16 5.300 -4.831 -0.290 1.00 0.00 N ATOM 226 CA SER A 16 6.004 -3.630 0.127 1.00 0.00 C ATOM 227 C SER A 16 5.927 -3.458 1.643 1.00 0.00 C ATOM 228 O SER A 16 6.309 -2.421 2.189 1.00 0.00 O ATOM 229 CB SER A 16 5.400 -2.430 -0.598 1.00 0.00 C ATOM 230 OG SER A 16 5.465 -2.604 -2.003 1.00 0.00 O ATOM 0 H SER A 16 4.321 -4.678 -0.531 1.00 0.00 H new ATOM 0 HA SER A 16 7.059 -3.712 -0.134 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.362 -2.299 -0.291 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.933 -1.522 -0.315 1.00 0.00 H new ATOM 0 HG SER A 16 4.583 -2.432 -2.395 1.00 0.00 H new ATOM 236 N ALA A 17 5.434 -4.493 2.318 1.00 0.00 N ATOM 237 CA ALA A 17 5.297 -4.476 3.770 1.00 0.00 C ATOM 238 C ALA A 17 6.643 -4.316 4.472 1.00 0.00 C ATOM 239 O ALA A 17 6.707 -3.761 5.564 1.00 0.00 O ATOM 240 CB ALA A 17 4.616 -5.746 4.256 1.00 0.00 C ATOM 0 H ALA A 17 5.121 -5.359 1.878 1.00 0.00 H new ATOM 0 HA ALA A 17 4.682 -3.612 4.022 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.522 -5.716 5.342 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.625 -5.822 3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.212 -6.612 3.967 1.00 0.00 H new ATOM 246 N ALA A 18 7.709 -4.816 3.844 1.00 0.00 N ATOM 247 CA ALA A 18 9.058 -4.736 4.414 1.00 0.00 C ATOM 248 C ALA A 18 9.414 -3.300 4.790 1.00 0.00 C ATOM 249 O ALA A 18 9.950 -3.039 5.862 1.00 0.00 O ATOM 250 CB ALA A 18 10.077 -5.298 3.433 1.00 0.00 C ATOM 0 H ALA A 18 7.665 -5.282 2.938 1.00 0.00 H new ATOM 0 HA ALA A 18 9.078 -5.334 5.325 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.075 -5.233 3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.841 -6.341 3.221 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.046 -4.723 2.507 1.00 0.00 H new ATOM 256 N LEU A 19 9.076 -2.374 3.905 1.00 0.00 N ATOM 257 CA LEU A 19 9.315 -0.951 4.130 1.00 0.00 C ATOM 258 C LEU A 19 8.333 -0.330 5.095 1.00 0.00 C ATOM 259 O LEU A 19 8.490 0.822 5.478 1.00 0.00 O ATOM 260 CB LEU A 19 9.256 -0.183 2.818 1.00 0.00 C ATOM 261 CG LEU A 19 10.600 0.092 2.156 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.460 -1.164 2.099 1.00 0.00 C ATOM 263 CD2 LEU A 19 10.400 0.663 0.762 1.00 0.00 C ATOM 0 H LEU A 19 8.629 -2.584 3.012 1.00 0.00 H new ATOM 0 HA LEU A 19 10.310 -0.883 4.570 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.634 -0.741 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.758 0.770 2.997 1.00 0.00 H new ATOM 0 HG LEU A 19 11.126 0.828 2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.412 -0.932 1.621 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.641 -1.527 3.111 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.943 -1.933 1.525 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.371 0.853 0.304 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.845 -0.050 0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.841 1.596 0.828 1.00 0.00 H new ATOM 275 N GLY A 20 7.311 -1.070 5.445 1.00 0.00 N ATOM 276 CA GLY A 20 6.295 -0.546 6.324 1.00 0.00 C ATOM 277 C GLY A 20 5.307 0.264 5.527 1.00 0.00 C ATOM 278 O GLY A 20 4.702 1.212 6.027 1.00 0.00 O ATOM 0 H GLY A 20 7.160 -2.031 5.138 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.784 -1.363 6.834 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.752 0.075 7.095 1.00 0.00 H new ATOM 282 N CYS A 21 5.161 -0.131 4.266 1.00 0.00 N ATOM 283 CA CYS A 21 4.256 0.524 3.343 1.00 0.00 C ATOM 284 C CYS A 21 2.826 0.445 3.838 1.00 0.00 C ATOM 285 O CYS A 21 2.241 -0.637 3.915 1.00 0.00 O ATOM 286 CB CYS A 21 4.356 -0.128 1.963 1.00 0.00 C ATOM 287 SG CYS A 21 5.598 0.621 0.846 1.00 0.00 S ATOM 0 H CYS A 21 5.670 -0.916 3.860 1.00 0.00 H new ATOM 0 HA CYS A 21 4.542 1.573 3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.595 -1.184 2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.379 -0.078 1.482 1.00 0.00 H new ATOM 292 N THR A 22 2.259 1.590 4.151 1.00 0.00 N ATOM 293 CA THR A 22 0.896 1.643 4.611 1.00 0.00 C ATOM 294 C THR A 22 0.057 2.485 3.674 1.00 0.00 C ATOM 295 O THR A 22 0.402 3.616 3.335 1.00 0.00 O ATOM 296 CB THR A 22 0.781 2.182 6.042 1.00 0.00 C ATOM 297 OG1 THR A 22 1.681 3.281 6.233 1.00 0.00 O ATOM 298 CG2 THR A 22 1.073 1.090 7.060 1.00 0.00 C ATOM 0 H THR A 22 2.725 2.496 4.094 1.00 0.00 H new ATOM 0 HA THR A 22 0.523 0.619 4.617 1.00 0.00 H new ATOM 0 HB THR A 22 -0.242 2.528 6.191 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.597 3.617 7.150 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.985 1.498 8.067 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.359 0.276 6.935 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.084 0.713 6.909 1.00 0.00 H new ATOM 306 N CYS A 23 -1.038 1.909 3.248 1.00 0.00 N ATOM 307 CA CYS A 23 -1.953 2.572 2.346 1.00 0.00 C ATOM 308 C CYS A 23 -3.048 3.288 3.132 1.00 0.00 C ATOM 309 O CYS A 23 -2.781 3.936 4.142 1.00 0.00 O ATOM 310 CB CYS A 23 -2.548 1.551 1.383 1.00 0.00 C ATOM 311 SG CYS A 23 -3.467 0.208 2.188 1.00 0.00 S ATOM 0 H CYS A 23 -1.323 0.967 3.515 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.413 3.322 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.214 2.067 0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.743 1.119 0.788 1.00 0.00 H new ATOM 316 N ASP A 24 -4.278 3.128 2.673 1.00 0.00 N ATOM 317 CA ASP A 24 -5.438 3.719 3.333 1.00 0.00 C ATOM 318 C ASP A 24 -6.375 2.617 3.826 1.00 0.00 C ATOM 319 O ASP A 24 -6.599 2.479 5.026 1.00 0.00 O ATOM 320 CB ASP A 24 -6.195 4.637 2.369 1.00 0.00 C ATOM 321 CG ASP A 24 -7.353 5.353 3.040 1.00 0.00 C ATOM 322 OD1 ASP A 24 -7.102 6.262 3.855 1.00 0.00 O ATOM 323 OD2 ASP A 24 -8.521 5.014 2.758 1.00 0.00 O ATOM 0 H ASP A 24 -4.504 2.588 1.837 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.088 4.307 4.181 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.506 5.374 1.957 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.571 4.049 1.532 1.00 0.00 H new ATOM 328 N ASP A 25 -6.904 1.844 2.868 1.00 0.00 N ATOM 329 CA ASP A 25 -7.838 0.732 3.135 1.00 0.00 C ATOM 330 C ASP A 25 -9.123 1.217 3.763 1.00 0.00 C ATOM 331 O ASP A 25 -9.173 1.653 4.912 1.00 0.00 O ATOM 332 CB ASP A 25 -7.201 -0.389 3.976 1.00 0.00 C ATOM 333 CG ASP A 25 -8.161 -1.525 4.295 1.00 0.00 C ATOM 334 OD1 ASP A 25 -9.241 -1.601 3.667 1.00 0.00 O ATOM 335 OD2 ASP A 25 -7.804 -2.377 5.137 1.00 0.00 O ATOM 0 H ASP A 25 -6.697 1.970 1.877 1.00 0.00 H new ATOM 0 HA ASP A 25 -8.081 0.302 2.163 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.340 -0.790 3.441 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.828 0.034 4.909 1.00 0.00 H new ATOM 340 N ARG A 26 -10.155 1.116 2.947 1.00 0.00 N ATOM 341 CA ARG A 26 -11.510 1.518 3.285 1.00 0.00 C ATOM 342 C ARG A 26 -12.404 1.185 2.140 1.00 0.00 C ATOM 343 O ARG A 26 -13.502 0.649 2.292 1.00 0.00 O ATOM 344 CB ARG A 26 -11.577 3.015 3.567 1.00 0.00 C ATOM 345 CG ARG A 26 -11.411 3.391 5.031 1.00 0.00 C ATOM 346 CD ARG A 26 -11.569 4.884 5.255 1.00 0.00 C ATOM 347 NE ARG A 26 -10.440 5.655 4.738 1.00 0.00 N ATOM 348 CZ ARG A 26 -10.338 6.979 4.835 1.00 0.00 C ATOM 349 NH1 ARG A 26 -11.337 7.689 5.355 1.00 0.00 N ATOM 350 NH2 ARG A 26 -9.246 7.591 4.409 1.00 0.00 N ATOM 0 H ARG A 26 -10.073 0.741 2.002 1.00 0.00 H new ATOM 0 HA ARG A 26 -11.828 0.988 4.183 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.802 3.516 2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -12.536 3.395 3.214 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.148 2.855 5.629 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.427 3.074 5.378 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.486 5.224 4.774 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.677 5.078 6.322 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.685 5.149 4.275 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.182 7.219 5.680 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.257 8.703 5.429 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.482 7.049 4.006 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.168 8.605 4.483 1.00 0.00 H new ATOM 364 N SER A 27 -11.902 1.513 0.994 1.00 0.00 N ATOM 365 CA SER A 27 -12.569 1.286 -0.245 1.00 0.00 C ATOM 366 C SER A 27 -11.474 1.298 -1.283 1.00 0.00 C ATOM 367 O SER A 27 -11.537 1.998 -2.293 1.00 0.00 O ATOM 368 CB SER A 27 -13.599 2.381 -0.482 1.00 0.00 C ATOM 369 OG SER A 27 -14.333 2.674 0.696 1.00 0.00 O ATOM 0 H SER A 27 -10.990 1.959 0.892 1.00 0.00 H new ATOM 0 HA SER A 27 -13.118 0.345 -0.272 1.00 0.00 H new ATOM 0 HB2 SER A 27 -13.097 3.283 -0.832 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.285 2.071 -1.271 1.00 0.00 H new ATOM 0 HG SER A 27 -14.984 3.382 0.508 1.00 0.00 H new ATOM 375 N ASP A 28 -10.432 0.548 -0.922 1.00 0.00 N ATOM 376 CA ASP A 28 -9.197 0.429 -1.678 1.00 0.00 C ATOM 377 C ASP A 28 -8.369 1.681 -1.409 1.00 0.00 C ATOM 378 O ASP A 28 -8.555 2.334 -0.379 1.00 0.00 O ATOM 379 CB ASP A 28 -9.456 0.234 -3.185 1.00 0.00 C ATOM 380 CG ASP A 28 -8.333 -0.497 -3.910 1.00 0.00 C ATOM 381 OD1 ASP A 28 -7.156 -0.098 -3.772 1.00 0.00 O ATOM 382 OD2 ASP A 28 -8.635 -1.468 -4.633 1.00 0.00 O ATOM 0 H ASP A 28 -10.430 -0.009 -0.067 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.653 -0.459 -1.357 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -10.384 -0.323 -3.316 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.601 1.210 -3.649 1.00 0.00 H new ATOM 387 N GLY A 29 -7.469 2.020 -2.304 1.00 0.00 N ATOM 388 CA GLY A 29 -6.652 3.190 -2.112 1.00 0.00 C ATOM 389 C GLY A 29 -5.364 3.104 -2.870 1.00 0.00 C ATOM 390 O GLY A 29 -5.358 3.057 -4.099 1.00 0.00 O ATOM 0 H GLY A 29 -7.287 1.505 -3.165 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.203 4.074 -2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.440 3.314 -1.050 1.00 0.00 H new ATOM 394 N LEU A 30 -4.266 3.097 -2.131 1.00 0.00 N ATOM 395 CA LEU A 30 -2.949 3.036 -2.732 1.00 0.00 C ATOM 396 C LEU A 30 -1.884 2.917 -1.645 1.00 0.00 C ATOM 397 O LEU A 30 -1.834 3.740 -0.732 1.00 0.00 O ATOM 398 CB LEU A 30 -2.734 4.306 -3.553 1.00 0.00 C ATOM 399 CG LEU A 30 -1.650 4.229 -4.621 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.019 3.180 -5.659 1.00 0.00 C ATOM 401 CD2 LEU A 30 -1.464 5.584 -5.282 1.00 0.00 C ATOM 0 H LEU A 30 -4.264 3.133 -1.112 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.872 2.162 -3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.676 4.568 -4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.489 5.120 -2.871 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.710 3.943 -4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.240 3.131 -6.419 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.116 2.208 -5.175 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.966 3.449 -6.127 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.687 5.514 -6.043 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.400 5.894 -5.747 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.172 6.318 -4.531 1.00 0.00 H new ATOM 413 N CYS A 31 -1.049 1.887 -1.731 1.00 0.00 N ATOM 414 CA CYS A 31 -0.002 1.661 -0.735 1.00 0.00 C ATOM 415 C CYS A 31 1.089 2.716 -0.829 1.00 0.00 C ATOM 416 O CYS A 31 1.553 3.046 -1.920 1.00 0.00 O ATOM 417 CB CYS A 31 0.592 0.269 -0.904 1.00 0.00 C ATOM 418 SG CYS A 31 -0.636 -1.066 -0.750 1.00 0.00 S ATOM 0 H CYS A 31 -1.075 1.194 -2.479 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.455 1.737 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.069 0.202 -1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.373 0.122 -0.157 1.00 0.00 H new ATOM 423 N LYS A 32 1.482 3.257 0.317 1.00 0.00 N ATOM 424 CA LYS A 32 2.500 4.292 0.367 1.00 0.00 C ATOM 425 C LYS A 32 3.743 3.826 1.127 1.00 0.00 C ATOM 426 O LYS A 32 3.649 3.052 2.071 1.00 0.00 O ATOM 427 CB LYS A 32 1.897 5.556 0.973 1.00 0.00 C ATOM 428 CG LYS A 32 1.687 6.657 -0.054 1.00 0.00 C ATOM 429 CD LYS A 32 0.901 6.142 -1.255 1.00 0.00 C ATOM 430 CE LYS A 32 0.778 7.178 -2.349 1.00 0.00 C ATOM 431 NZ LYS A 32 0.454 8.529 -1.809 1.00 0.00 N ATOM 0 H LYS A 32 1.107 2.993 1.228 1.00 0.00 H new ATOM 0 HA LYS A 32 2.834 4.515 -0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.942 5.311 1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.551 5.923 1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.153 7.490 0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.653 7.040 -0.384 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.391 5.253 -1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.095 5.839 -0.932 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.712 7.226 -2.908 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.002 6.873 -3.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.147 9.149 -2.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.310 8.449 -1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.298 8.933 -1.356 1.00 0.00 H new ATOM 445 N ARG A 33 4.905 4.266 0.643 1.00 0.00 N ATOM 446 CA ARG A 33 6.209 3.870 1.191 1.00 0.00 C ATOM 447 C ARG A 33 6.581 4.600 2.486 1.00 0.00 C ATOM 448 O ARG A 33 5.737 4.828 3.344 1.00 0.00 O ATOM 449 CB ARG A 33 7.286 4.119 0.127 1.00 0.00 C ATOM 450 CG ARG A 33 7.631 2.889 -0.697 1.00 0.00 C ATOM 451 CD ARG A 33 8.695 3.178 -1.748 1.00 0.00 C ATOM 452 NE ARG A 33 9.921 3.716 -1.157 1.00 0.00 N ATOM 453 CZ ARG A 33 10.249 5.010 -1.175 1.00 0.00 C ATOM 454 NH1 ARG A 33 9.520 5.873 -1.871 1.00 0.00 N ATOM 455 NH2 ARG A 33 11.321 5.436 -0.523 1.00 0.00 N ATOM 0 H ARG A 33 4.972 4.911 -0.145 1.00 0.00 H new ATOM 0 HA ARG A 33 6.143 2.813 1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.946 4.909 -0.542 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.190 4.482 0.616 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.983 2.098 -0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.731 2.518 -1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.927 2.261 -2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.302 3.888 -2.475 1.00 0.00 H new ATOM 0 HE ARG A 33 10.562 3.064 -0.705 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.707 5.548 -2.394 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.773 6.861 -1.883 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.899 4.774 -0.005 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.568 6.425 -0.539 1.00 0.00 H new ATOM 469 N ASN A 34 7.867 4.943 2.615 1.00 0.00 N ATOM 470 CA ASN A 34 8.396 5.627 3.800 1.00 0.00 C ATOM 471 C ASN A 34 9.615 6.456 3.434 1.00 0.00 C ATOM 472 O ASN A 34 10.260 6.190 2.420 1.00 0.00 O ATOM 473 CB ASN A 34 8.748 4.621 4.878 1.00 0.00 C ATOM 474 CG ASN A 34 7.607 4.345 5.830 1.00 0.00 C ATOM 475 OD1 ASN A 34 7.054 5.259 6.438 1.00 0.00 O ATOM 476 ND2 ASN A 34 7.266 3.078 5.975 1.00 0.00 N ATOM 0 H ASN A 34 8.571 4.754 1.901 1.00 0.00 H new ATOM 0 HA ASN A 34 7.626 6.295 4.186 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.055 3.687 4.408 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.604 4.989 5.444 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.513 2.822 6.614 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.755 2.355 5.448 1.00 0.00 H new ATOM 483 N GLY A 35 9.887 7.498 4.222 1.00 0.00 N ATOM 484 CA GLY A 35 10.989 8.412 3.925 1.00 0.00 C ATOM 485 C GLY A 35 10.494 9.458 2.955 1.00 0.00 C ATOM 486 O GLY A 35 10.673 10.662 3.135 1.00 0.00 O ATOM 0 H GLY A 35 9.362 7.728 5.066 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.348 8.883 4.840 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.830 7.866 3.497 1.00 0.00 H new ATOM 490 N ASP A 36 9.794 8.942 1.975 1.00 0.00 N ATOM 491 CA ASP A 36 9.126 9.692 0.935 1.00 0.00 C ATOM 492 C ASP A 36 7.922 8.840 0.517 1.00 0.00 C ATOM 493 O ASP A 36 7.800 8.425 -0.633 1.00 0.00 O ATOM 494 CB ASP A 36 10.065 9.970 -0.255 1.00 0.00 C ATOM 495 CG ASP A 36 10.649 8.707 -0.873 1.00 0.00 C ATOM 496 OD1 ASP A 36 11.447 8.016 -0.200 1.00 0.00 O ATOM 497 OD2 ASP A 36 10.295 8.383 -2.027 1.00 0.00 O ATOM 0 H ASP A 36 9.667 7.935 1.874 1.00 0.00 H new ATOM 0 HA ASP A 36 8.812 10.673 1.292 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.517 10.520 -1.020 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.880 10.613 0.077 1.00 0.00 H new ATOM 502 N PRO A 37 7.036 8.506 1.498 1.00 0.00 N ATOM 503 CA PRO A 37 5.864 7.636 1.282 1.00 0.00 C ATOM 504 C PRO A 37 5.058 7.968 0.036 1.00 0.00 C ATOM 505 O PRO A 37 4.273 8.918 -0.011 1.00 0.00 O ATOM 506 CB PRO A 37 5.084 7.830 2.591 1.00 0.00 C ATOM 507 CG PRO A 37 6.206 7.895 3.555 1.00 0.00 C ATOM 508 CD PRO A 37 7.117 8.901 2.927 1.00 0.00 C ATOM 0 HA PRO A 37 6.134 6.599 1.083 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.485 8.741 2.588 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.405 7.003 2.798 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.873 8.211 4.544 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.693 6.927 3.677 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.778 9.924 3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 37 8.133 8.836 3.316 1.00 0.00 H new