USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -3.1! USER MOD Single : A 14 GLN : amide:sc= -0.399 K(o=-0.4,f=-2) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -2.94 X(o=-2.9,f=-3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -150:sc= -2.16! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -11.310 8.010 1.924 1.00 2.43 N ATOM 2 CA ALA A 2 -10.218 8.508 2.800 1.00 1.90 C ATOM 3 C ALA A 2 -9.097 7.481 2.914 1.00 1.44 C ATOM 4 O ALA A 2 -7.942 7.770 2.601 1.00 2.03 O ATOM 5 CB ALA A 2 -10.763 8.849 4.179 1.00 2.69 C ATOM 0 HA ALA A 2 -9.806 9.411 2.349 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -9.953 9.213 4.811 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -11.527 9.622 4.088 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -11.201 7.957 4.628 1.00 2.69 H new ATOM 13 N CYS A 3 -9.445 6.280 3.365 1.00 0.88 N ATOM 14 CA CYS A 3 -8.469 5.208 3.521 1.00 0.81 C ATOM 15 C CYS A 3 -9.000 3.901 2.940 1.00 0.58 C ATOM 16 O CYS A 3 -9.712 3.157 3.614 1.00 0.52 O ATOM 17 CB CYS A 3 -8.123 5.016 4.999 1.00 1.15 C ATOM 18 SG CYS A 3 -7.056 6.321 5.693 1.00 1.56 S ATOM 0 H CYS A 3 -10.397 6.025 3.629 1.00 0.88 H new ATOM 0 HA CYS A 3 -7.568 5.489 2.976 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -9.048 4.974 5.574 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -7.627 4.053 5.122 1.00 1.15 H new ATOM 23 N LYS A 4 -8.651 3.628 1.687 1.00 0.55 N ATOM 24 CA LYS A 4 -9.096 2.409 1.020 1.00 0.36 C ATOM 25 C LYS A 4 -7.913 1.616 0.479 1.00 0.31 C ATOM 26 O LYS A 4 -6.758 2.003 0.656 1.00 0.47 O ATOM 27 CB LYS A 4 -10.065 2.743 -0.115 1.00 0.48 C ATOM 28 CG LYS A 4 -11.521 2.783 0.319 1.00 0.75 C ATOM 29 CD LYS A 4 -12.235 1.480 -0.001 1.00 1.06 C ATOM 30 CE LYS A 4 -13.731 1.587 0.248 1.00 1.86 C ATOM 31 NZ LYS A 4 -14.061 1.499 1.697 1.00 2.42 N ATOM 0 H LYS A 4 -8.063 4.233 1.114 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.612 1.794 1.758 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -9.795 3.710 -0.539 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -9.951 2.004 -0.908 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.577 2.976 1.390 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -12.028 3.609 -0.180 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -12.057 1.213 -1.043 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -11.820 0.678 0.609 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -14.099 2.532 -0.151 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -14.246 0.792 -0.291 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -15.090 1.576 1.824 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -13.733 0.586 2.073 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -13.590 2.273 2.208 1.00 2.42 H new ATOM 45 N ASP A 5 -8.210 0.496 -0.173 1.00 0.20 N ATOM 46 CA ASP A 5 -7.174 -0.361 -0.729 1.00 0.25 C ATOM 47 C ASP A 5 -7.338 -0.557 -2.230 1.00 0.23 C ATOM 48 O ASP A 5 -8.350 -1.079 -2.697 1.00 0.26 O ATOM 49 CB ASP A 5 -7.188 -1.719 -0.035 1.00 0.32 C ATOM 50 CG ASP A 5 -8.491 -2.465 -0.244 1.00 0.40 C ATOM 51 OD1 ASP A 5 -9.510 -1.808 -0.545 1.00 1.24 O ATOM 52 OD2 ASP A 5 -8.493 -3.706 -0.107 1.00 1.11 O ATOM 0 H ASP A 5 -9.161 0.162 -0.328 1.00 0.20 H new ATOM 0 HA ASP A 5 -6.219 0.135 -0.558 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -6.363 -2.324 -0.411 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -7.020 -1.579 1.033 1.00 0.32 H new ATOM 57 N TYR A 6 -6.317 -0.155 -2.973 1.00 0.19 N ATOM 58 CA TYR A 6 -6.310 -0.301 -4.421 1.00 0.20 C ATOM 59 C TYR A 6 -6.092 -1.764 -4.811 1.00 0.19 C ATOM 60 O TYR A 6 -6.244 -2.134 -5.975 1.00 0.23 O ATOM 61 CB TYR A 6 -5.206 0.570 -5.030 1.00 0.20 C ATOM 62 CG TYR A 6 -5.607 1.245 -6.322 1.00 0.41 C ATOM 63 CD1 TYR A 6 -5.597 0.549 -7.524 1.00 1.24 C ATOM 64 CD2 TYR A 6 -5.995 2.579 -6.339 1.00 1.37 C ATOM 65 CE1 TYR A 6 -5.963 1.164 -8.707 1.00 1.33 C ATOM 66 CE2 TYR A 6 -6.363 3.200 -7.517 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.345 2.488 -8.698 1.00 0.94 C ATOM 68 OH TYR A 6 -6.710 3.103 -9.874 1.00 1.21 O ATOM 0 H TYR A 6 -5.476 0.279 -2.592 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.277 0.023 -4.807 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.917 1.332 -4.307 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.326 -0.048 -5.211 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -5.299 -0.489 -7.535 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -6.009 3.140 -5.416 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -5.950 0.609 -9.634 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -6.663 4.237 -7.513 1.00 1.54 H new ATOM 0 HH TYR A 6 -6.953 4.035 -9.694 1.00 1.21 H new ATOM 78 N LEU A 7 -5.732 -2.590 -3.826 1.00 0.18 N ATOM 79 CA LEU A 7 -5.486 -4.009 -4.060 1.00 0.19 C ATOM 80 C LEU A 7 -5.805 -4.816 -2.804 1.00 0.20 C ATOM 81 O LEU A 7 -6.169 -4.245 -1.776 1.00 0.20 O ATOM 82 CB LEU A 7 -4.031 -4.219 -4.478 1.00 0.18 C ATOM 83 CG LEU A 7 -3.777 -4.096 -5.980 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.411 -3.491 -6.238 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.900 -5.451 -6.663 1.00 0.21 C ATOM 0 H LEU A 7 -5.605 -2.297 -2.857 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.136 -4.356 -4.863 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.408 -3.492 -3.957 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.711 -5.207 -4.148 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.534 -3.435 -6.401 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.246 -3.410 -7.312 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.361 -2.500 -5.788 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.642 -4.128 -5.800 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.715 -5.338 -7.731 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.169 -6.140 -6.239 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.904 -5.847 -6.508 1.00 0.21 H new ATOM 97 N PRO A 8 -5.668 -6.155 -2.852 1.00 0.21 N ATOM 98 CA PRO A 8 -5.938 -7.005 -1.707 1.00 0.23 C ATOM 99 C PRO A 8 -4.746 -7.093 -0.772 1.00 0.21 C ATOM 100 O PRO A 8 -3.640 -6.666 -1.101 1.00 0.18 O ATOM 101 CB PRO A 8 -6.256 -8.347 -2.334 1.00 0.26 C ATOM 102 CG PRO A 8 -5.388 -8.393 -3.529 1.00 0.25 C ATOM 103 CD PRO A 8 -5.219 -6.963 -4.008 1.00 0.22 C ATOM 0 HA PRO A 8 -6.747 -6.624 -1.084 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.040 -9.169 -1.651 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.310 -8.424 -2.602 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.422 -8.836 -3.287 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.836 -9.010 -4.308 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.183 -6.747 -4.270 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.820 -6.763 -4.895 1.00 0.22 H new ATOM 111 N LYS A 9 -4.998 -7.633 0.399 1.00 0.23 N ATOM 112 CA LYS A 9 -3.973 -7.778 1.431 1.00 0.23 C ATOM 113 C LYS A 9 -2.731 -8.497 0.907 1.00 0.22 C ATOM 114 O LYS A 9 -1.650 -8.382 1.485 1.00 0.22 O ATOM 115 CB LYS A 9 -4.542 -8.534 2.632 1.00 0.26 C ATOM 116 CG LYS A 9 -5.810 -7.913 3.196 1.00 0.30 C ATOM 117 CD LYS A 9 -6.685 -8.952 3.877 1.00 1.00 C ATOM 118 CE LYS A 9 -7.839 -8.305 4.626 1.00 1.48 C ATOM 119 NZ LYS A 9 -8.798 -9.316 5.151 1.00 2.12 N ATOM 0 H LYS A 9 -5.915 -7.986 0.671 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.672 -6.776 1.736 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.751 -9.563 2.338 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -3.787 -8.574 3.417 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -5.547 -7.133 3.910 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.370 -7.434 2.393 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -7.076 -9.644 3.132 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -6.082 -9.538 4.571 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.448 -7.712 5.453 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -8.363 -7.618 3.961 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -9.570 -8.834 5.655 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -9.191 -9.865 4.360 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -8.304 -9.956 5.805 1.00 2.12 H new ATOM 133 N SER A 10 -2.887 -9.246 -0.179 1.00 0.22 N ATOM 134 CA SER A 10 -1.773 -9.988 -0.758 1.00 0.23 C ATOM 135 C SER A 10 -0.870 -9.092 -1.607 1.00 0.22 C ATOM 136 O SER A 10 0.279 -9.443 -1.875 1.00 0.24 O ATOM 137 CB SER A 10 -2.298 -11.145 -1.609 1.00 0.27 C ATOM 138 OG SER A 10 -2.716 -12.228 -0.795 1.00 1.24 O ATOM 0 H SER A 10 -3.771 -9.355 -0.675 1.00 0.22 H new ATOM 0 HA SER A 10 -1.177 -10.378 0.067 1.00 0.23 H new ATOM 0 HB2 SER A 10 -3.133 -10.802 -2.220 1.00 0.27 H new ATOM 0 HB3 SER A 10 -1.519 -11.480 -2.294 1.00 0.27 H new ATOM 0 HG SER A 10 -3.049 -12.954 -1.362 1.00 1.24 H new ATOM 144 N GLU A 11 -1.389 -7.946 -2.043 1.00 0.23 N ATOM 145 CA GLU A 11 -0.612 -7.034 -2.873 1.00 0.26 C ATOM 146 C GLU A 11 -0.027 -5.896 -2.059 1.00 0.26 C ATOM 147 O GLU A 11 1.094 -5.450 -2.304 1.00 0.30 O ATOM 148 CB GLU A 11 -1.514 -6.448 -3.954 1.00 0.31 C ATOM 149 CG GLU A 11 -1.320 -7.060 -5.330 1.00 0.38 C ATOM 150 CD GLU A 11 -0.722 -6.085 -6.325 1.00 0.53 C ATOM 151 OE1 GLU A 11 -0.004 -5.159 -5.891 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.970 -6.248 -7.538 1.00 1.31 O ATOM 0 H GLU A 11 -2.337 -7.630 -1.836 1.00 0.23 H new ATOM 0 HA GLU A 11 0.209 -7.599 -3.314 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.554 -6.580 -3.654 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.334 -5.375 -4.018 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.671 -7.932 -5.247 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.281 -7.412 -5.705 1.00 0.38 H new ATOM 159 N CYS A 12 -0.801 -5.420 -1.104 1.00 0.26 N ATOM 160 CA CYS A 12 -0.374 -4.322 -0.264 1.00 0.30 C ATOM 161 C CYS A 12 0.116 -4.837 1.076 1.00 0.24 C ATOM 162 O CYS A 12 -0.665 -5.304 1.905 1.00 0.28 O ATOM 163 CB CYS A 12 -1.525 -3.342 -0.090 1.00 0.46 C ATOM 164 SG CYS A 12 -1.565 -2.029 -1.333 1.00 0.80 S ATOM 0 H CYS A 12 -1.732 -5.779 -0.891 1.00 0.26 H new ATOM 0 HA CYS A 12 0.458 -3.803 -0.740 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.466 -3.892 -0.126 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.458 -2.890 0.900 1.00 0.46 H new ATOM 169 N THR A 13 1.423 -4.763 1.268 1.00 0.22 N ATOM 170 CA THR A 13 2.044 -5.234 2.492 1.00 0.20 C ATOM 171 C THR A 13 2.756 -4.091 3.199 1.00 0.22 C ATOM 172 O THR A 13 3.332 -3.219 2.551 1.00 0.23 O ATOM 173 CB THR A 13 3.034 -6.358 2.161 1.00 0.19 C ATOM 174 OG1 THR A 13 3.851 -6.000 1.063 1.00 0.19 O ATOM 175 CG2 THR A 13 2.351 -7.664 1.804 1.00 0.21 C ATOM 0 H THR A 13 2.077 -4.378 0.586 1.00 0.22 H new ATOM 0 HA THR A 13 1.274 -5.620 3.160 1.00 0.20 H new ATOM 0 HB THR A 13 3.624 -6.500 3.067 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.476 -6.729 0.869 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.104 -8.419 1.580 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.741 -7.997 2.644 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.716 -7.516 0.931 1.00 0.21 H new ATOM 183 N GLN A 14 2.728 -4.099 4.532 1.00 0.29 N ATOM 184 CA GLN A 14 3.395 -3.056 5.308 1.00 0.33 C ATOM 185 C GLN A 14 4.805 -2.844 4.771 1.00 0.28 C ATOM 186 O GLN A 14 5.342 -1.736 4.800 1.00 0.31 O ATOM 187 CB GLN A 14 3.435 -3.434 6.790 1.00 0.42 C ATOM 188 CG GLN A 14 2.086 -3.874 7.340 1.00 0.72 C ATOM 189 CD GLN A 14 0.971 -2.897 7.010 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.816 -1.870 7.671 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.187 -3.212 5.983 1.00 0.77 N ATOM 0 H GLN A 14 2.255 -4.809 5.091 1.00 0.29 H new ATOM 0 HA GLN A 14 2.835 -2.126 5.212 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.157 -4.238 6.932 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.792 -2.580 7.365 1.00 0.42 H new ATOM 0 HG2 GLN A 14 1.836 -4.855 6.935 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.158 -3.985 8.422 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.351 -4.073 5.462 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.578 -2.592 5.716 1.00 0.77 H new ATOM 200 N PHE A 15 5.374 -3.922 4.244 1.00 0.25 N ATOM 201 CA PHE A 15 6.697 -3.890 3.647 1.00 0.26 C ATOM 202 C PHE A 15 6.748 -2.897 2.492 1.00 0.22 C ATOM 203 O PHE A 15 7.736 -2.186 2.312 1.00 0.24 O ATOM 204 CB PHE A 15 7.065 -5.290 3.155 1.00 0.29 C ATOM 205 CG PHE A 15 8.011 -6.017 4.063 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.362 -5.712 4.050 1.00 1.14 C ATOM 207 CD2 PHE A 15 7.558 -7.002 4.925 1.00 1.25 C ATOM 208 CE1 PHE A 15 10.244 -6.373 4.879 1.00 1.17 C ATOM 209 CE2 PHE A 15 8.437 -7.669 5.758 1.00 1.29 C ATOM 210 CZ PHE A 15 9.782 -7.354 5.735 1.00 0.52 C ATOM 0 H PHE A 15 4.929 -4.840 4.220 1.00 0.25 H new ATOM 0 HA PHE A 15 7.415 -3.567 4.401 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.154 -5.879 3.047 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.514 -5.212 2.165 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.729 -4.947 3.382 1.00 1.14 H new ATOM 0 HD2 PHE A 15 6.507 -7.252 4.947 1.00 1.25 H new ATOM 0 HE1 PHE A 15 11.295 -6.124 4.859 1.00 1.17 H new ATOM 0 HE2 PHE A 15 8.073 -8.435 6.426 1.00 1.29 H new ATOM 0 HZ PHE A 15 10.471 -7.874 6.385 1.00 0.52 H new ATOM 220 N ARG A 16 5.675 -2.859 1.713 1.00 0.19 N ATOM 221 CA ARG A 16 5.585 -1.961 0.569 1.00 0.20 C ATOM 222 C ARG A 16 5.791 -0.510 0.982 1.00 0.17 C ATOM 223 O ARG A 16 6.590 0.198 0.380 1.00 0.19 O ATOM 224 CB ARG A 16 4.233 -2.128 -0.125 1.00 0.32 C ATOM 225 CG ARG A 16 3.947 -3.552 -0.551 1.00 0.24 C ATOM 226 CD ARG A 16 4.884 -4.006 -1.658 1.00 0.40 C ATOM 227 NE ARG A 16 4.390 -5.204 -2.334 1.00 0.78 N ATOM 228 CZ ARG A 16 5.129 -5.954 -3.148 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.396 -5.638 -3.386 1.00 1.49 N ATOM 230 NH2 ARG A 16 4.600 -7.025 -3.724 1.00 1.39 N ATOM 0 H ARG A 16 4.851 -3.443 1.854 1.00 0.19 H new ATOM 0 HA ARG A 16 6.380 -2.224 -0.128 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.444 -1.793 0.548 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.201 -1.481 -1.002 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.049 -4.216 0.307 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.915 -3.629 -0.893 1.00 0.24 H new ATOM 0 HD2 ARG A 16 5.003 -3.202 -2.385 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.870 -4.206 -1.239 1.00 0.40 H new ATOM 0 HE ARG A 16 3.422 -5.482 -2.172 1.00 0.78 H new ATOM 0 HH11 ARG A 16 6.808 -4.816 -2.944 1.00 1.49 H new ATOM 0 HH12 ARG A 16 6.957 -6.217 -4.011 1.00 1.49 H new ATOM 0 HH21 ARG A 16 3.627 -7.273 -3.543 1.00 1.39 H new ATOM 0 HH22 ARG A 16 5.166 -7.600 -4.348 1.00 1.39 H new ATOM 244 N CYS A 17 5.073 -0.066 2.004 1.00 0.24 N ATOM 245 CA CYS A 17 5.205 1.311 2.465 1.00 0.33 C ATOM 246 C CYS A 17 6.583 1.565 3.059 1.00 0.34 C ATOM 247 O CYS A 17 7.048 2.702 3.114 1.00 0.45 O ATOM 248 CB CYS A 17 4.127 1.646 3.488 1.00 0.48 C ATOM 249 SG CYS A 17 2.538 2.143 2.750 1.00 0.58 S ATOM 0 H CYS A 17 4.401 -0.630 2.525 1.00 0.24 H new ATOM 0 HA CYS A 17 5.080 1.959 1.598 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.964 0.778 4.127 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.486 2.451 4.129 1.00 0.48 H new ATOM 254 N ARG A 18 7.231 0.505 3.508 1.00 0.30 N ATOM 255 CA ARG A 18 8.558 0.624 4.099 1.00 0.40 C ATOM 256 C ARG A 18 9.581 1.081 3.090 1.00 0.41 C ATOM 257 O ARG A 18 10.401 1.961 3.351 1.00 0.51 O ATOM 258 CB ARG A 18 9.034 -0.735 4.615 1.00 0.45 C ATOM 259 CG ARG A 18 9.509 -0.711 6.058 1.00 0.60 C ATOM 260 CD ARG A 18 10.056 -2.063 6.487 1.00 1.08 C ATOM 261 NE ARG A 18 8.989 -3.013 6.791 1.00 1.48 N ATOM 262 CZ ARG A 18 8.247 -2.967 7.896 1.00 2.14 C ATOM 263 NH1 ARG A 18 8.455 -2.020 8.803 1.00 2.62 N ATOM 264 NH2 ARG A 18 7.296 -3.869 8.094 1.00 2.87 N ATOM 0 H ARG A 18 6.864 -0.446 3.476 1.00 0.30 H new ATOM 0 HA ARG A 18 8.471 1.353 4.905 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.220 -1.454 4.522 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.846 -1.090 3.981 1.00 0.45 H new ATOM 0 HG2 ARG A 18 10.281 0.049 6.175 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.682 -0.428 6.710 1.00 0.60 H new ATOM 0 HD2 ARG A 18 10.686 -2.467 5.695 1.00 1.08 H new ATOM 0 HD3 ARG A 18 10.689 -1.936 7.365 1.00 1.08 H new ATOM 0 HE ARG A 18 8.801 -3.755 6.117 1.00 1.48 H new ATOM 0 HH11 ARG A 18 9.186 -1.324 8.655 1.00 2.62 H new ATOM 0 HH12 ARG A 18 7.884 -1.989 9.648 1.00 2.62 H new ATOM 0 HH21 ARG A 18 7.132 -4.598 7.400 1.00 2.87 H new ATOM 0 HH22 ARG A 18 6.728 -3.834 8.940 1.00 2.87 H new ATOM 278 N THR A 19 9.572 0.395 1.974 1.00 0.36 N ATOM 279 CA THR A 19 10.541 0.617 0.932 1.00 0.41 C ATOM 280 C THR A 19 9.935 1.114 -0.387 1.00 0.38 C ATOM 281 O THR A 19 10.587 1.841 -1.137 1.00 0.59 O ATOM 282 CB THR A 19 11.274 -0.704 0.772 1.00 0.48 C ATOM 283 OG1 THR A 19 12.139 -0.697 -0.349 1.00 0.56 O ATOM 284 CG2 THR A 19 10.331 -1.878 0.649 1.00 0.46 C ATOM 0 H THR A 19 8.891 -0.334 1.763 1.00 0.36 H new ATOM 0 HA THR A 19 11.217 1.425 1.211 1.00 0.41 H new ATOM 0 HB THR A 19 11.862 -0.820 1.683 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.593 -1.563 -0.417 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.907 -2.797 0.537 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.713 -1.944 1.545 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.692 -1.742 -0.223 1.00 0.46 H new ATOM 292 N SER A 20 8.701 0.708 -0.679 1.00 0.33 N ATOM 293 CA SER A 20 8.036 1.108 -1.923 1.00 0.32 C ATOM 294 C SER A 20 7.038 2.246 -1.704 1.00 0.28 C ATOM 295 O SER A 20 6.083 2.114 -0.939 1.00 0.42 O ATOM 296 CB SER A 20 7.321 -0.093 -2.544 1.00 0.35 C ATOM 297 OG SER A 20 8.243 -1.108 -2.901 1.00 0.73 O ATOM 0 H SER A 20 8.141 0.105 -0.076 1.00 0.33 H new ATOM 0 HA SER A 20 8.808 1.472 -2.601 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.593 -0.491 -1.838 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.767 0.226 -3.427 1.00 0.35 H new ATOM 0 HG SER A 20 7.760 -1.865 -3.294 1.00 0.73 H new ATOM 303 N MET A 21 7.264 3.364 -2.390 1.00 0.27 N ATOM 304 CA MET A 21 6.388 4.530 -2.282 1.00 0.25 C ATOM 305 C MET A 21 5.120 4.365 -3.123 1.00 0.25 C ATOM 306 O MET A 21 4.031 4.764 -2.709 1.00 0.38 O ATOM 307 CB MET A 21 7.134 5.790 -2.727 1.00 0.35 C ATOM 308 CG MET A 21 7.993 6.410 -1.638 1.00 0.42 C ATOM 309 SD MET A 21 9.580 7.003 -2.256 1.00 0.95 S ATOM 310 CE MET A 21 9.896 8.362 -1.133 1.00 1.66 C ATOM 0 H MET A 21 8.049 3.488 -3.029 1.00 0.27 H new ATOM 0 HA MET A 21 6.093 4.624 -1.237 1.00 0.25 H new ATOM 0 HB2 MET A 21 7.766 5.544 -3.580 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.409 6.528 -3.070 1.00 0.35 H new ATOM 0 HG2 MET A 21 7.452 7.240 -1.183 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.166 5.673 -0.854 1.00 0.42 H new ATOM 0 HE1 MET A 21 10.846 8.831 -1.388 1.00 1.66 H new ATOM 0 HE2 MET A 21 9.095 9.096 -1.216 1.00 1.66 H new ATOM 0 HE3 MET A 21 9.940 7.987 -0.111 1.00 1.66 H new ATOM 320 N LYS A 22 5.277 3.795 -4.313 1.00 0.28 N ATOM 321 CA LYS A 22 4.160 3.594 -5.236 1.00 0.35 C ATOM 322 C LYS A 22 2.990 2.858 -4.580 1.00 0.32 C ATOM 323 O LYS A 22 1.831 3.229 -4.766 1.00 0.47 O ATOM 324 CB LYS A 22 4.638 2.814 -6.465 1.00 0.45 C ATOM 325 CG LYS A 22 3.546 2.544 -7.489 1.00 0.58 C ATOM 326 CD LYS A 22 3.518 3.613 -8.569 1.00 1.33 C ATOM 327 CE LYS A 22 2.657 3.192 -9.748 1.00 1.62 C ATOM 328 NZ LYS A 22 3.091 3.844 -11.014 1.00 2.35 N ATOM 0 H LYS A 22 6.174 3.461 -4.665 1.00 0.28 H new ATOM 0 HA LYS A 22 3.801 4.579 -5.534 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.443 3.370 -6.945 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.059 1.863 -6.138 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.708 1.568 -7.946 1.00 0.58 H new ATOM 0 HG3 LYS A 22 2.578 2.505 -6.989 1.00 0.58 H new ATOM 0 HD2 LYS A 22 3.134 4.544 -8.151 1.00 1.33 H new ATOM 0 HD3 LYS A 22 4.533 3.812 -8.912 1.00 1.33 H new ATOM 0 HE2 LYS A 22 2.704 2.109 -9.863 1.00 1.62 H new ATOM 0 HE3 LYS A 22 1.616 3.447 -9.547 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 2.478 3.530 -11.794 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 3.023 4.877 -10.914 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 4.076 3.581 -11.220 1.00 2.35 H new ATOM 342 N TYR A 23 3.297 1.805 -3.835 1.00 0.24 N ATOM 343 CA TYR A 23 2.270 1.002 -3.173 1.00 0.23 C ATOM 344 C TYR A 23 1.538 1.779 -2.087 1.00 0.25 C ATOM 345 O TYR A 23 0.417 1.435 -1.713 1.00 0.33 O ATOM 346 CB TYR A 23 2.904 -0.235 -2.549 1.00 0.25 C ATOM 347 CG TYR A 23 3.237 -1.316 -3.544 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.018 -1.042 -4.657 1.00 1.26 C ATOM 349 CD2 TYR A 23 2.773 -2.610 -3.367 1.00 1.16 C ATOM 350 CE1 TYR A 23 4.328 -2.033 -5.569 1.00 1.26 C ATOM 351 CE2 TYR A 23 3.078 -3.606 -4.270 1.00 1.18 C ATOM 352 CZ TYR A 23 3.856 -3.314 -5.371 1.00 0.36 C ATOM 353 OH TYR A 23 4.162 -4.304 -6.276 1.00 0.44 O ATOM 0 H TYR A 23 4.251 1.484 -3.672 1.00 0.24 H new ATOM 0 HA TYR A 23 1.544 0.720 -3.936 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.815 0.059 -2.028 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.225 -0.641 -1.799 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.389 -0.040 -4.813 1.00 1.26 H new ATOM 0 HD2 TYR A 23 2.162 -2.842 -2.507 1.00 1.16 H new ATOM 0 HE1 TYR A 23 4.936 -1.806 -6.432 1.00 1.26 H new ATOM 0 HE2 TYR A 23 2.710 -4.610 -4.116 1.00 1.18 H new ATOM 0 HH TYR A 23 3.753 -5.147 -5.989 1.00 0.44 H new ATOM 363 N ARG A 24 2.189 2.800 -1.559 1.00 0.25 N ATOM 364 CA ARG A 24 1.609 3.598 -0.479 1.00 0.29 C ATOM 365 C ARG A 24 0.608 4.631 -0.983 1.00 0.31 C ATOM 366 O ARG A 24 -0.557 4.630 -0.585 1.00 0.32 O ATOM 367 CB ARG A 24 2.712 4.323 0.300 1.00 0.35 C ATOM 368 CG ARG A 24 4.076 3.662 0.212 1.00 0.36 C ATOM 369 CD ARG A 24 5.077 4.329 1.141 1.00 0.31 C ATOM 370 NE ARG A 24 6.428 3.807 0.951 1.00 0.36 N ATOM 371 CZ ARG A 24 7.536 4.510 1.183 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.460 5.762 1.619 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.723 3.957 0.984 1.00 0.47 N ATOM 0 H ARG A 24 3.118 3.100 -1.855 1.00 0.25 H new ATOM 0 HA ARG A 24 1.079 2.899 0.168 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.792 5.345 -0.071 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.419 4.387 1.348 1.00 0.35 H new ATOM 0 HG2 ARG A 24 3.987 2.606 0.468 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.440 3.712 -0.814 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.075 5.405 0.965 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.771 4.175 2.176 1.00 0.31 H new ATOM 0 HE ARG A 24 6.529 2.847 0.621 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.549 6.192 1.779 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.313 6.294 1.794 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.788 2.994 0.654 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.572 4.494 1.161 1.00 0.47 H new ATOM 387 N LEU A 25 1.082 5.539 -1.821 1.00 0.32 N ATOM 388 CA LEU A 25 0.248 6.614 -2.341 1.00 0.37 C ATOM 389 C LEU A 25 -0.390 6.276 -3.686 1.00 0.36 C ATOM 390 O LEU A 25 -1.565 6.564 -3.912 1.00 0.39 O ATOM 391 CB LEU A 25 1.090 7.883 -2.472 1.00 0.42 C ATOM 392 CG LEU A 25 2.012 8.194 -1.277 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.374 7.768 0.044 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.369 7.522 -1.454 1.00 0.42 C ATOM 0 H LEU A 25 2.045 5.554 -2.158 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.569 6.764 -1.635 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.703 7.800 -3.369 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.419 8.729 -2.621 1.00 0.42 H new ATOM 0 HG LEU A 25 2.159 9.274 -1.246 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.050 8.001 0.867 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.435 8.303 0.184 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.181 6.695 0.026 1.00 0.42 H new ATOM 0 HD21 LEU A 25 4.004 7.754 -0.599 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.234 6.443 -1.523 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.840 7.888 -2.366 1.00 0.42 H new ATOM 406 N ASN A 26 0.392 5.699 -4.586 1.00 0.34 N ATOM 407 CA ASN A 26 -0.100 5.365 -5.917 1.00 0.36 C ATOM 408 C ASN A 26 -1.076 4.191 -5.888 1.00 0.32 C ATOM 409 O ASN A 26 -2.072 4.188 -6.612 1.00 0.38 O ATOM 410 CB ASN A 26 1.079 5.056 -6.834 1.00 0.37 C ATOM 411 CG ASN A 26 0.809 5.446 -8.275 1.00 0.54 C ATOM 412 OD1 ASN A 26 -0.159 4.989 -8.883 1.00 1.22 O ATOM 413 ND2 ASN A 26 1.667 6.295 -8.828 1.00 1.28 N ATOM 0 H ASN A 26 1.368 5.452 -4.421 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.647 6.226 -6.301 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.962 5.585 -6.477 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.304 3.991 -6.785 1.00 0.37 H new ATOM 0 HD21 ASN A 26 1.537 6.594 -9.795 1.00 1.28 H new ATOM 0 HD22 ASN A 26 2.456 6.648 -8.286 1.00 1.28 H new ATOM 420 N LEU A 27 -0.800 3.204 -5.046 1.00 0.27 N ATOM 421 CA LEU A 27 -1.669 2.042 -4.927 1.00 0.27 C ATOM 422 C LEU A 27 -2.629 2.231 -3.743 1.00 0.25 C ATOM 423 O LEU A 27 -3.302 3.258 -3.663 1.00 0.28 O ATOM 424 CB LEU A 27 -0.818 0.777 -4.792 1.00 0.29 C ATOM 425 CG LEU A 27 -1.136 -0.330 -5.794 1.00 0.63 C ATOM 426 CD1 LEU A 27 -0.879 0.147 -7.215 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.311 -1.570 -5.487 1.00 1.05 C ATOM 0 H LEU A 27 0.018 3.185 -4.436 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.278 1.933 -5.824 1.00 0.27 H new ATOM 0 HB2 LEU A 27 0.232 1.051 -4.899 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -0.943 0.380 -3.785 1.00 0.29 H new ATOM 0 HG LEU A 27 -2.192 -0.586 -5.707 1.00 0.63 H new ATOM 0 HD11 LEU A 27 -1.111 -0.655 -7.916 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -1.510 1.010 -7.429 1.00 0.91 H new ATOM 0 HD13 LEU A 27 0.169 0.429 -7.320 1.00 0.91 H new ATOM 0 HD21 LEU A 27 -0.547 -2.352 -6.209 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.750 -1.326 -5.550 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.543 -1.922 -4.482 1.00 1.05 H new ATOM 439 N CYS A 28 -2.700 1.269 -2.819 1.00 0.25 N ATOM 440 CA CYS A 28 -3.587 1.404 -1.674 1.00 0.23 C ATOM 441 C CYS A 28 -3.031 2.409 -0.680 1.00 0.22 C ATOM 442 O CYS A 28 -1.818 2.529 -0.510 1.00 0.22 O ATOM 443 CB CYS A 28 -3.719 0.061 -0.984 1.00 0.25 C ATOM 444 SG CYS A 28 -2.169 -0.464 -0.217 1.00 0.50 S ATOM 0 H CYS A 28 -2.161 0.403 -2.844 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.558 1.751 -2.027 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.498 0.120 -0.224 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.037 -0.689 -1.709 1.00 0.25 H new ATOM 449 N LYS A 29 -3.927 3.102 -0.006 1.00 0.24 N ATOM 450 CA LYS A 29 -3.543 4.072 1.000 1.00 0.27 C ATOM 451 C LYS A 29 -3.275 3.401 2.340 1.00 0.27 C ATOM 452 O LYS A 29 -2.201 3.531 2.917 1.00 0.30 O ATOM 453 CB LYS A 29 -4.625 5.140 1.148 1.00 0.33 C ATOM 454 CG LYS A 29 -4.746 6.042 -0.070 1.00 0.31 C ATOM 455 CD LYS A 29 -4.162 7.422 0.194 1.00 0.81 C ATOM 456 CE LYS A 29 -5.252 8.455 0.434 1.00 0.97 C ATOM 457 NZ LYS A 29 -5.002 9.251 1.668 1.00 1.30 N ATOM 0 H LYS A 29 -4.934 3.010 -0.139 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.619 4.548 0.672 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.584 4.654 1.329 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.407 5.751 2.024 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.231 5.584 -0.915 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.795 6.138 -0.350 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -3.503 7.379 1.061 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.551 7.728 -0.655 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -5.312 9.125 -0.424 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -6.216 7.953 0.515 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -5.767 9.943 1.795 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -4.970 8.615 2.491 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -4.094 9.751 1.581 1.00 1.30 H new ATOM 471 N LYS A 30 -4.294 2.720 2.847 1.00 0.27 N ATOM 472 CA LYS A 30 -4.219 2.064 4.147 1.00 0.31 C ATOM 473 C LYS A 30 -3.558 0.686 4.119 1.00 0.29 C ATOM 474 O LYS A 30 -2.630 0.431 4.884 1.00 0.31 O ATOM 475 CB LYS A 30 -5.619 1.938 4.741 1.00 0.36 C ATOM 476 CG LYS A 30 -5.650 1.156 6.041 1.00 0.46 C ATOM 477 CD LYS A 30 -5.155 1.996 7.204 1.00 0.57 C ATOM 478 CE LYS A 30 -6.305 2.491 8.067 1.00 1.03 C ATOM 479 NZ LYS A 30 -5.870 3.551 9.018 1.00 1.66 N ATOM 0 H LYS A 30 -5.190 2.607 2.373 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.583 2.698 4.765 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -6.024 2.935 4.915 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.271 1.451 4.016 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.667 0.819 6.241 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -5.031 0.264 5.945 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.470 1.407 7.813 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -4.592 2.848 6.824 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -7.097 2.880 7.427 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.727 1.654 8.624 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -6.683 3.861 9.588 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -5.132 3.173 9.645 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -5.491 4.360 8.486 1.00 1.66 H new ATOM 493 N THR A 31 -4.072 -0.222 3.294 1.00 0.28 N ATOM 494 CA THR A 31 -3.542 -1.586 3.260 1.00 0.32 C ATOM 495 C THR A 31 -2.020 -1.624 3.169 1.00 0.30 C ATOM 496 O THR A 31 -1.390 -2.569 3.644 1.00 0.37 O ATOM 497 CB THR A 31 -4.152 -2.380 2.112 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.562 -2.426 2.234 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.649 -3.803 2.063 1.00 0.54 C ATOM 0 H THR A 31 -4.842 -0.045 2.649 1.00 0.28 H new ATOM 0 HA THR A 31 -3.824 -2.048 4.206 1.00 0.32 H new ATOM 0 HB THR A 31 -3.855 -1.866 1.198 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.897 -3.259 1.841 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.115 -4.325 1.227 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.567 -3.802 1.933 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.902 -4.311 2.994 1.00 0.54 H new ATOM 507 N CYS A 32 -1.431 -0.608 2.564 1.00 0.24 N ATOM 508 CA CYS A 32 0.029 -0.560 2.429 1.00 0.26 C ATOM 509 C CYS A 32 0.678 -0.197 3.761 1.00 0.24 C ATOM 510 O CYS A 32 1.880 -0.381 3.952 1.00 0.26 O ATOM 511 CB CYS A 32 0.456 0.435 1.342 1.00 0.31 C ATOM 512 SG CYS A 32 2.247 0.771 1.285 1.00 0.89 S ATOM 0 H CYS A 32 -1.925 0.188 2.161 1.00 0.24 H new ATOM 0 HA CYS A 32 0.368 -1.552 2.131 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.140 0.051 0.372 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.072 1.375 1.500 1.00 0.31 H new ATOM 517 N GLY A 33 -0.133 0.308 4.679 1.00 0.24 N ATOM 518 CA GLY A 33 0.365 0.684 5.990 1.00 0.29 C ATOM 519 C GLY A 33 0.889 2.110 6.044 1.00 0.35 C ATOM 520 O GLY A 33 1.997 2.348 6.526 1.00 0.46 O ATOM 0 H GLY A 33 -1.131 0.465 4.540 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.434 0.569 6.722 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.162 -0.001 6.279 1.00 0.29 H new ATOM 524 N THR A 34 0.094 3.062 5.561 1.00 0.34 N ATOM 525 CA THR A 34 0.495 4.469 5.574 1.00 0.44 C ATOM 526 C THR A 34 -0.678 5.381 5.927 1.00 0.52 C ATOM 527 O THR A 34 -0.499 6.399 6.596 1.00 0.68 O ATOM 528 CB THR A 34 1.086 4.885 4.224 1.00 0.51 C ATOM 529 OG1 THR A 34 1.369 6.273 4.210 1.00 1.06 O ATOM 530 CG2 THR A 34 0.179 4.595 3.051 1.00 0.54 C ATOM 0 H THR A 34 -0.827 2.888 5.158 1.00 0.34 H new ATOM 0 HA THR A 34 1.260 4.577 6.343 1.00 0.44 H new ATOM 0 HB THR A 34 1.993 4.290 4.114 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.747 6.521 3.341 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.663 4.916 2.129 1.00 0.54 H new ATOM 0 HG22 THR A 34 -0.022 3.525 3.002 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.760 5.135 3.175 1.00 0.54 H new ATOM 538 N CYS A 35 -1.876 5.020 5.476 1.00 0.49 N ATOM 539 CA CYS A 35 -3.065 5.822 5.752 1.00 0.62 C ATOM 540 C CYS A 35 -3.284 5.975 7.254 1.00 0.95 C ATOM 541 O CYS A 35 -2.620 5.249 8.025 1.00 1.71 O ATOM 542 CB CYS A 35 -4.299 5.189 5.108 1.00 1.04 C ATOM 543 SG CYS A 35 -5.480 6.393 4.417 1.00 1.59 S ATOM 544 OXT CYS A 35 -4.117 6.818 7.647 1.00 1.64 O ATOM 0 H CYS A 35 -2.049 4.182 4.921 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.908 6.812 5.323 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.976 4.516 4.313 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.812 4.580 5.852 1.00 1.04 H new TER 549 CYS A 35