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= -3.63! USER MOD Single : A 14 GLN : amide:sc= -1.46 X(o=-1.5,f=-0.96) 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= 0 X(o=0,f=0) 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= -2.09! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -12.190 6.331 5.399 1.00 2.43 N ATOM 2 CA ALA A 2 -11.164 7.385 5.189 1.00 1.90 C ATOM 3 C ALA A 2 -10.290 7.066 3.981 1.00 1.44 C ATOM 4 O ALA A 2 -10.177 7.869 3.055 1.00 2.03 O ATOM 5 CB ALA A 2 -10.305 7.538 6.436 1.00 2.69 C ATOM 0 HA ALA A 2 -11.678 8.326 4.995 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -9.557 8.313 6.270 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -10.936 7.817 7.280 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -9.806 6.593 6.653 1.00 2.69 H new ATOM 13 N CYS A 3 -9.672 5.889 3.997 1.00 0.88 N ATOM 14 CA CYS A 3 -8.807 5.464 2.902 1.00 0.81 C ATOM 15 C CYS A 3 -9.346 4.200 2.241 1.00 0.58 C ATOM 16 O CYS A 3 -10.369 3.656 2.657 1.00 0.52 O ATOM 17 CB CYS A 3 -7.388 5.213 3.413 1.00 1.15 C ATOM 18 SG CYS A 3 -6.460 6.727 3.816 1.00 1.56 S ATOM 0 H CYS A 3 -9.754 5.213 4.756 1.00 0.88 H new ATOM 0 HA CYS A 3 -8.786 6.263 2.161 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -7.440 4.585 4.302 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -6.836 4.652 2.659 1.00 1.15 H new ATOM 23 N LYS A 4 -8.647 3.736 1.211 1.00 0.55 N ATOM 24 CA LYS A 4 -9.049 2.533 0.493 1.00 0.36 C ATOM 25 C LYS A 4 -7.829 1.770 -0.006 1.00 0.31 C ATOM 26 O LYS A 4 -6.697 2.232 0.131 1.00 0.47 O ATOM 27 CB LYS A 4 -9.962 2.889 -0.681 1.00 0.48 C ATOM 28 CG LYS A 4 -11.372 3.273 -0.261 1.00 0.75 C ATOM 29 CD LYS A 4 -12.421 2.477 -1.022 1.00 1.06 C ATOM 30 CE LYS A 4 -13.602 3.347 -1.421 1.00 1.86 C ATOM 31 NZ LYS A 4 -14.729 2.541 -1.965 1.00 2.42 N ATOM 0 H LYS A 4 -7.798 4.176 0.855 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.599 1.894 1.184 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -9.520 3.716 -1.237 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -10.013 2.039 -1.361 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.492 3.104 0.809 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -11.526 4.338 -0.435 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -11.971 2.041 -1.914 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -12.770 1.650 -0.404 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -13.945 3.912 -0.554 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -13.282 4.073 -2.168 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -15.514 3.172 -2.225 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -14.409 2.021 -2.807 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -15.053 1.865 -1.244 1.00 2.42 H new ATOM 45 N ASP A 5 -8.065 0.592 -0.573 1.00 0.20 N ATOM 46 CA ASP A 5 -6.982 -0.238 -1.075 1.00 0.25 C ATOM 47 C ASP A 5 -7.118 -0.524 -2.565 1.00 0.23 C ATOM 48 O ASP A 5 -8.104 -1.108 -3.014 1.00 0.26 O ATOM 49 CB ASP A 5 -6.926 -1.554 -0.306 1.00 0.32 C ATOM 50 CG ASP A 5 -8.184 -2.383 -0.481 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.291 -3.092 -1.504 1.00 1.11 O ATOM 52 OD2 ASP A 5 -9.063 -2.322 0.404 1.00 1.24 O ATOM 0 H ASP A 5 -8.996 0.193 -0.695 1.00 0.20 H new ATOM 0 HA ASP A 5 -6.057 0.319 -0.926 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -6.065 -2.131 -0.642 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.776 -1.346 0.753 1.00 0.32 H new ATOM 57 N TYR A 6 -6.101 -0.126 -3.317 1.00 0.19 N ATOM 58 CA TYR A 6 -6.070 -0.352 -4.756 1.00 0.20 C ATOM 59 C TYR A 6 -5.908 -1.841 -5.064 1.00 0.19 C ATOM 60 O TYR A 6 -6.094 -2.271 -6.202 1.00 0.23 O ATOM 61 CB TYR A 6 -4.916 0.434 -5.388 1.00 0.20 C ATOM 62 CG TYR A 6 -5.348 1.734 -6.029 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.116 2.655 -5.328 1.00 1.24 C ATOM 64 CD2 TYR A 6 -4.987 2.039 -7.335 1.00 1.37 C ATOM 65 CE1 TYR A 6 -6.514 3.844 -5.912 1.00 1.33 C ATOM 66 CE2 TYR A 6 -5.379 3.226 -7.925 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.142 4.124 -7.210 1.00 0.94 C ATOM 68 OH TYR A 6 -6.536 5.306 -7.794 1.00 1.21 O ATOM 0 H TYR A 6 -5.281 0.358 -2.951 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.014 -0.007 -5.177 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.170 0.647 -4.622 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.432 -0.189 -6.140 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -6.407 2.439 -4.311 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -4.390 1.337 -7.899 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -7.113 4.549 -5.355 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -5.089 3.449 -8.941 1.00 1.54 H new ATOM 0 HH TYR A 6 -6.190 5.350 -8.710 1.00 1.21 H new ATOM 78 N LEU A 7 -5.552 -2.622 -4.043 1.00 0.18 N ATOM 79 CA LEU A 7 -5.354 -4.058 -4.206 1.00 0.19 C ATOM 80 C LEU A 7 -5.724 -4.798 -2.923 1.00 0.20 C ATOM 81 O LEU A 7 -6.088 -4.170 -1.929 1.00 0.20 O ATOM 82 CB LEU A 7 -3.901 -4.333 -4.591 1.00 0.18 C ATOM 83 CG LEU A 7 -3.616 -4.260 -6.091 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.247 -3.657 -6.338 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.718 -5.638 -6.731 1.00 0.21 C ATOM 0 H LEU A 7 -5.395 -2.281 -3.094 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.005 -4.421 -5.001 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.261 -3.616 -4.077 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.624 -5.323 -4.230 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.367 -3.618 -6.551 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.058 -3.611 -7.410 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.212 -2.651 -5.920 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.486 -4.275 -5.861 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.511 -5.560 -7.798 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -2.993 -6.308 -6.269 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.723 -6.034 -6.584 1.00 0.21 H new ATOM 97 N PRO A 8 -5.636 -6.142 -2.912 1.00 0.21 N ATOM 98 CA PRO A 8 -5.960 -6.934 -1.740 1.00 0.23 C ATOM 99 C PRO A 8 -4.793 -7.034 -0.774 1.00 0.21 C ATOM 100 O PRO A 8 -3.662 -6.666 -1.093 1.00 0.18 O ATOM 101 CB PRO A 8 -6.321 -8.286 -2.318 1.00 0.26 C ATOM 102 CG PRO A 8 -5.437 -8.416 -3.496 1.00 0.25 C ATOM 103 CD PRO A 8 -5.195 -7.014 -4.024 1.00 0.22 C ATOM 0 HA PRO A 8 -6.764 -6.493 -1.150 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.149 -9.087 -1.599 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.373 -8.332 -2.601 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.496 -8.893 -3.222 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.900 -9.041 -4.259 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.145 -6.853 -4.267 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.766 -6.824 -4.933 1.00 0.22 H new ATOM 111 N LYS A 9 -5.093 -7.518 0.411 1.00 0.23 N ATOM 112 CA LYS A 9 -4.100 -7.667 1.473 1.00 0.23 C ATOM 113 C LYS A 9 -2.858 -8.417 0.996 1.00 0.22 C ATOM 114 O LYS A 9 -1.782 -8.281 1.578 1.00 0.22 O ATOM 115 CB LYS A 9 -4.718 -8.394 2.669 1.00 0.26 C ATOM 116 CG LYS A 9 -6.021 -7.774 3.149 1.00 0.30 C ATOM 117 CD LYS A 9 -5.820 -6.969 4.424 1.00 1.00 C ATOM 118 CE LYS A 9 -6.047 -7.821 5.662 1.00 1.48 C ATOM 119 NZ LYS A 9 -7.468 -7.789 6.105 1.00 2.12 N ATOM 0 H LYS A 9 -6.030 -7.822 0.674 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.787 -6.666 1.771 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.898 -9.434 2.398 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.002 -8.398 3.491 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.426 -7.128 2.370 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.755 -8.560 3.326 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -4.810 -6.561 4.442 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -6.506 -6.122 4.433 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -5.755 -8.850 5.453 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -5.407 -7.466 6.470 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -7.581 -8.382 6.952 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -7.740 -6.810 6.329 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -8.077 -8.152 5.344 1.00 2.12 H new ATOM 133 N SER A 10 -3.010 -9.214 -0.056 1.00 0.22 N ATOM 134 CA SER A 10 -1.895 -9.987 -0.592 1.00 0.23 C ATOM 135 C SER A 10 -0.951 -9.118 -1.423 1.00 0.22 C ATOM 136 O SER A 10 0.207 -9.479 -1.633 1.00 0.24 O ATOM 137 CB SER A 10 -2.418 -11.144 -1.444 1.00 0.27 C ATOM 138 OG SER A 10 -3.569 -11.729 -0.859 1.00 1.24 O ATOM 0 H SER A 10 -3.891 -9.342 -0.553 1.00 0.22 H new ATOM 0 HA SER A 10 -1.331 -10.381 0.254 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.658 -10.784 -2.444 1.00 0.27 H new ATOM 0 HB3 SER A 10 -1.639 -11.899 -1.555 1.00 0.27 H new ATOM 0 HG SER A 10 -3.885 -12.465 -1.424 1.00 1.24 H new ATOM 144 N GLU A 11 -1.449 -7.985 -1.910 1.00 0.23 N ATOM 145 CA GLU A 11 -0.641 -7.091 -2.731 1.00 0.26 C ATOM 146 C GLU A 11 -0.089 -5.933 -1.922 1.00 0.26 C ATOM 147 O GLU A 11 1.038 -5.488 -2.134 1.00 0.30 O ATOM 148 CB GLU A 11 -1.509 -6.529 -3.848 1.00 0.31 C ATOM 149 CG GLU A 11 -1.242 -7.131 -5.215 1.00 0.38 C ATOM 150 CD GLU A 11 -0.499 -6.183 -6.136 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.226 -5.304 -5.624 1.00 1.31 O ATOM 152 OE2 GLU A 11 -0.643 -6.319 -7.369 1.00 1.16 O ATOM 0 H GLU A 11 -2.405 -7.666 -1.751 1.00 0.23 H new ATOM 0 HA GLU A 11 0.196 -7.663 -3.130 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.557 -6.689 -3.593 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.355 -5.451 -3.903 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.662 -8.046 -5.098 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.189 -7.411 -5.676 1.00 0.38 H new ATOM 159 N CYS A 12 -0.904 -5.438 -1.011 1.00 0.26 N ATOM 160 CA CYS A 12 -0.521 -4.315 -0.183 1.00 0.30 C ATOM 161 C CYS A 12 -0.041 -4.791 1.176 1.00 0.24 C ATOM 162 O CYS A 12 -0.829 -5.242 2.009 1.00 0.28 O ATOM 163 CB CYS A 12 -1.703 -3.365 -0.048 1.00 0.46 C ATOM 164 SG CYS A 12 -1.817 -2.149 -1.381 1.00 0.80 S ATOM 0 H CYS A 12 -1.840 -5.799 -0.826 1.00 0.26 H new ATOM 0 HA CYS A 12 0.306 -3.783 -0.653 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.624 -3.947 -0.020 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.629 -2.840 0.905 1.00 0.46 H new ATOM 169 N THR A 13 1.263 -4.697 1.384 1.00 0.22 N ATOM 170 CA THR A 13 1.871 -5.126 2.631 1.00 0.20 C ATOM 171 C THR A 13 2.580 -3.959 3.300 1.00 0.22 C ATOM 172 O THR A 13 3.181 -3.124 2.625 1.00 0.23 O ATOM 173 CB THR A 13 2.861 -6.268 2.360 1.00 0.19 C ATOM 174 OG1 THR A 13 3.722 -5.944 1.286 1.00 0.19 O ATOM 175 CG2 THR A 13 2.180 -7.575 2.009 1.00 0.21 C ATOM 0 H THR A 13 1.923 -4.325 0.701 1.00 0.22 H new ATOM 0 HA THR A 13 1.091 -5.486 3.302 1.00 0.20 H new ATOM 0 HB THR A 13 3.415 -6.394 3.290 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.345 -6.684 1.132 1.00 0.19 H new ATOM 0 HG21 THR A 13 2.934 -8.341 1.829 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.538 -7.884 2.834 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.577 -7.441 1.111 1.00 0.21 H new ATOM 183 N GLN A 14 2.521 -3.904 4.630 1.00 0.29 N ATOM 184 CA GLN A 14 3.182 -2.833 5.372 1.00 0.33 C ATOM 185 C GLN A 14 4.611 -2.671 4.870 1.00 0.28 C ATOM 186 O GLN A 14 5.172 -1.575 4.876 1.00 0.31 O ATOM 187 CB GLN A 14 3.166 -3.134 6.871 1.00 0.42 C ATOM 188 CG GLN A 14 1.799 -2.940 7.510 1.00 0.72 C ATOM 189 CD GLN A 14 0.845 -4.083 7.212 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.836 -5.095 7.912 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.035 -3.927 6.168 1.00 0.77 N ATOM 0 H GLN A 14 2.027 -4.582 5.211 1.00 0.29 H new ATOM 0 HA GLN A 14 2.643 -1.899 5.210 1.00 0.33 H new ATOM 0 HB2 GLN A 14 3.492 -4.162 7.031 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.888 -2.489 7.372 1.00 0.42 H new ATOM 0 HG2 GLN A 14 1.917 -2.843 8.589 1.00 0.72 H new ATOM 0 HG3 GLN A 14 1.364 -2.007 7.152 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.076 -3.071 5.614 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.627 -4.663 5.921 1.00 0.77 H new ATOM 200 N PHE A 15 5.171 -3.778 4.396 1.00 0.25 N ATOM 201 CA PHE A 15 6.510 -3.797 3.838 1.00 0.26 C ATOM 202 C PHE A 15 6.612 -2.854 2.643 1.00 0.22 C ATOM 203 O PHE A 15 7.615 -2.166 2.463 1.00 0.24 O ATOM 204 CB PHE A 15 6.857 -5.224 3.411 1.00 0.29 C ATOM 205 CG PHE A 15 7.758 -5.939 4.374 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.117 -5.671 4.390 1.00 1.14 C ATOM 207 CD2 PHE A 15 7.252 -6.876 5.260 1.00 1.25 C ATOM 208 CE1 PHE A 15 9.956 -6.324 5.271 1.00 1.17 C ATOM 209 CE2 PHE A 15 8.086 -7.533 6.145 1.00 1.29 C ATOM 210 CZ PHE A 15 9.441 -7.256 6.150 1.00 0.52 C ATOM 0 H PHE A 15 4.706 -4.686 4.390 1.00 0.25 H new ATOM 0 HA PHE A 15 7.215 -3.459 4.597 1.00 0.26 H new ATOM 0 HB2 PHE A 15 5.935 -5.794 3.298 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.336 -5.195 2.432 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.525 -4.943 3.705 1.00 1.14 H new ATOM 0 HD2 PHE A 15 6.195 -7.095 5.259 1.00 1.25 H new ATOM 0 HE1 PHE A 15 11.014 -6.106 5.273 1.00 1.17 H new ATOM 0 HE2 PHE A 15 7.680 -8.261 6.831 1.00 1.29 H new ATOM 0 HZ PHE A 15 10.095 -7.768 6.840 1.00 0.52 H new ATOM 220 N ARG A 16 5.564 -2.837 1.831 1.00 0.19 N ATOM 221 CA ARG A 16 5.520 -1.990 0.645 1.00 0.20 C ATOM 222 C ARG A 16 5.723 -0.524 0.998 1.00 0.17 C ATOM 223 O ARG A 16 6.518 0.163 0.367 1.00 0.19 O ATOM 224 CB ARG A 16 4.193 -2.186 -0.089 1.00 0.32 C ATOM 225 CG ARG A 16 3.872 -3.639 -0.368 1.00 0.24 C ATOM 226 CD ARG A 16 4.900 -4.274 -1.289 1.00 0.40 C ATOM 227 NE ARG A 16 4.717 -5.720 -1.398 1.00 0.78 N ATOM 228 CZ ARG A 16 5.667 -6.560 -1.802 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.867 -6.104 -2.141 1.00 1.49 N ATOM 230 NH2 ARG A 16 5.416 -7.860 -1.868 1.00 1.39 N ATOM 0 H ARG A 16 4.728 -3.403 1.973 1.00 0.19 H new ATOM 0 HA ARG A 16 6.338 -2.286 -0.012 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.389 -1.751 0.505 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.223 -1.640 -1.032 1.00 0.32 H new ATOM 0 HG2 ARG A 16 3.835 -4.191 0.571 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.883 -3.713 -0.820 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.827 -3.824 -2.279 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.902 -4.062 -0.915 1.00 0.40 H new ATOM 0 HE ARG A 16 3.807 -6.108 -1.150 1.00 0.78 H new ATOM 0 HH11 ARG A 16 7.065 -5.105 -2.093 1.00 1.49 H new ATOM 0 HH12 ARG A 16 7.591 -6.753 -2.450 1.00 1.49 H new ATOM 0 HH21 ARG A 16 4.496 -8.215 -1.609 1.00 1.39 H new ATOM 0 HH22 ARG A 16 6.143 -8.505 -2.177 1.00 1.39 H new ATOM 244 N CYS A 17 5.011 -0.042 2.007 1.00 0.24 N ATOM 245 CA CYS A 17 5.145 1.351 2.417 1.00 0.33 C ATOM 246 C CYS A 17 6.517 1.612 3.025 1.00 0.34 C ATOM 247 O CYS A 17 6.993 2.745 3.051 1.00 0.45 O ATOM 248 CB CYS A 17 4.056 1.731 3.412 1.00 0.48 C ATOM 249 SG CYS A 17 2.477 2.197 2.637 1.00 0.58 S ATOM 0 H CYS A 17 4.342 -0.586 2.552 1.00 0.24 H new ATOM 0 HA CYS A 17 5.036 1.969 1.526 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.885 0.892 4.086 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.409 2.562 4.022 1.00 0.48 H new ATOM 254 N ARG A 18 7.144 0.559 3.523 1.00 0.30 N ATOM 255 CA ARG A 18 8.462 0.680 4.135 1.00 0.40 C ATOM 256 C ARG A 18 9.520 1.053 3.127 1.00 0.41 C ATOM 257 O ARG A 18 10.355 1.928 3.355 1.00 0.51 O ATOM 258 CB ARG A 18 8.891 -0.659 4.739 1.00 0.45 C ATOM 259 CG ARG A 18 9.330 -0.562 6.192 1.00 0.60 C ATOM 260 CD ARG A 18 8.582 -1.554 7.069 1.00 1.08 C ATOM 261 NE ARG A 18 7.371 -0.972 7.644 1.00 1.48 N ATOM 262 CZ ARG A 18 6.675 -1.533 8.630 1.00 2.14 C ATOM 263 NH1 ARG A 18 7.067 -2.688 9.155 1.00 2.62 N ATOM 264 NH2 ARG A 18 5.585 -0.937 9.094 1.00 2.87 N ATOM 0 H ARG A 18 6.765 -0.388 3.517 1.00 0.30 H new ATOM 0 HA ARG A 18 8.377 1.458 4.894 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.062 -1.363 4.665 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.710 -1.068 4.148 1.00 0.45 H new ATOM 0 HG2 ARG A 18 10.402 -0.749 6.262 1.00 0.60 H new ATOM 0 HG3 ARG A 18 9.158 0.450 6.558 1.00 0.60 H new ATOM 0 HD2 ARG A 18 8.318 -2.432 6.479 1.00 1.08 H new ATOM 0 HD3 ARG A 18 9.237 -1.894 7.871 1.00 1.08 H new ATOM 0 HE ARG A 18 7.040 -0.084 7.268 1.00 1.48 H new ATOM 0 HH11 ARG A 18 7.905 -3.150 8.803 1.00 2.62 H new ATOM 0 HH12 ARG A 18 6.530 -3.113 9.911 1.00 2.62 H new ATOM 0 HH21 ARG A 18 5.280 -0.049 8.695 1.00 2.87 H new ATOM 0 HH22 ARG A 18 5.051 -1.367 9.850 1.00 2.87 H new ATOM 278 N THR A 19 9.520 0.304 2.052 1.00 0.36 N ATOM 279 CA THR A 19 10.517 0.445 1.021 1.00 0.41 C ATOM 280 C THR A 19 9.943 0.882 -0.331 1.00 0.38 C ATOM 281 O THR A 19 10.618 1.561 -1.106 1.00 0.59 O ATOM 282 CB THR A 19 11.220 -0.899 0.948 1.00 0.48 C ATOM 283 OG1 THR A 19 12.115 -0.970 -0.147 1.00 0.56 O ATOM 284 CG2 THR A 19 10.250 -2.053 0.858 1.00 0.46 C ATOM 0 H THR A 19 8.827 -0.422 1.867 1.00 0.36 H new ATOM 0 HA THR A 19 11.211 1.248 1.268 1.00 0.41 H new ATOM 0 HB THR A 19 11.781 -0.983 1.879 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.548 -1.849 -0.159 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.804 -2.991 0.808 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.607 -2.057 1.738 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.638 -1.945 -0.038 1.00 0.46 H new ATOM 292 N SER A 20 8.707 0.484 -0.617 1.00 0.33 N ATOM 293 CA SER A 20 8.061 0.832 -1.885 1.00 0.32 C ATOM 294 C SER A 20 7.172 2.069 -1.744 1.00 0.28 C ATOM 295 O SER A 20 6.167 2.049 -1.036 1.00 0.42 O ATOM 296 CB SER A 20 7.230 -0.347 -2.393 1.00 0.35 C ATOM 297 OG SER A 20 7.854 -1.581 -2.086 1.00 0.73 O ATOM 0 H SER A 20 8.131 -0.079 0.009 1.00 0.33 H new ATOM 0 HA SER A 20 8.847 1.062 -2.604 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.237 -0.316 -1.944 1.00 0.35 H new ATOM 0 HB3 SER A 20 7.095 -0.263 -3.471 1.00 0.35 H new ATOM 0 HG SER A 20 7.302 -2.319 -2.420 1.00 0.73 H new ATOM 303 N MET A 21 7.550 3.146 -2.427 1.00 0.27 N ATOM 304 CA MET A 21 6.791 4.394 -2.380 1.00 0.25 C ATOM 305 C MET A 21 5.560 4.346 -3.287 1.00 0.25 C ATOM 306 O MET A 21 4.570 5.033 -3.038 1.00 0.38 O ATOM 307 CB MET A 21 7.686 5.568 -2.787 1.00 0.35 C ATOM 308 CG MET A 21 8.224 6.363 -1.608 1.00 0.42 C ATOM 309 SD MET A 21 9.889 5.860 -1.133 1.00 0.95 S ATOM 310 CE MET A 21 10.703 7.452 -1.013 1.00 1.66 C ATOM 0 H MET A 21 8.379 3.180 -3.021 1.00 0.27 H new ATOM 0 HA MET A 21 6.447 4.531 -1.355 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.524 5.189 -3.371 1.00 0.35 H new ATOM 0 HB3 MET A 21 7.121 6.236 -3.437 1.00 0.35 H new ATOM 0 HG2 MET A 21 8.227 7.423 -1.861 1.00 0.42 H new ATOM 0 HG3 MET A 21 7.555 6.240 -0.756 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.745 7.307 -0.726 1.00 1.66 H new ATOM 0 HE2 MET A 21 10.659 7.957 -1.978 1.00 1.66 H new ATOM 0 HE3 MET A 21 10.201 8.062 -0.262 1.00 1.66 H new ATOM 320 N LYS A 22 5.635 3.550 -4.348 1.00 0.28 N ATOM 321 CA LYS A 22 4.534 3.434 -5.305 1.00 0.35 C ATOM 322 C LYS A 22 3.309 2.749 -4.697 1.00 0.32 C ATOM 323 O LYS A 22 2.173 3.146 -4.956 1.00 0.47 O ATOM 324 CB LYS A 22 4.997 2.659 -6.541 1.00 0.45 C ATOM 325 CG LYS A 22 3.984 2.655 -7.674 1.00 0.58 C ATOM 326 CD LYS A 22 3.302 1.303 -7.811 1.00 1.33 C ATOM 327 CE LYS A 22 3.084 0.934 -9.270 1.00 1.62 C ATOM 328 NZ LYS A 22 4.092 -0.051 -9.751 1.00 2.35 N ATOM 0 H LYS A 22 6.447 2.974 -4.570 1.00 0.28 H new ATOM 0 HA LYS A 22 4.240 4.445 -5.587 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.930 3.091 -6.901 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.212 1.630 -6.254 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.234 3.425 -7.495 1.00 0.58 H new ATOM 0 HG3 LYS A 22 4.483 2.908 -8.610 1.00 0.58 H new ATOM 0 HD2 LYS A 22 3.909 0.537 -7.328 1.00 1.33 H new ATOM 0 HD3 LYS A 22 2.343 1.324 -7.293 1.00 1.33 H new ATOM 0 HE2 LYS A 22 2.084 0.519 -9.394 1.00 1.62 H new ATOM 0 HE3 LYS A 22 3.134 1.834 -9.883 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 3.908 -0.276 -10.750 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 5.045 0.354 -9.657 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 4.027 -0.920 -9.183 1.00 2.35 H new ATOM 342 N TYR A 23 3.544 1.710 -3.907 1.00 0.24 N ATOM 343 CA TYR A 23 2.461 0.953 -3.280 1.00 0.23 C ATOM 344 C TYR A 23 1.717 1.770 -2.229 1.00 0.25 C ATOM 345 O TYR A 23 0.573 1.468 -1.890 1.00 0.33 O ATOM 346 CB TYR A 23 3.020 -0.301 -2.617 1.00 0.25 C ATOM 347 CG TYR A 23 3.357 -1.406 -3.585 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.136 -1.160 -4.706 1.00 1.16 C ATOM 349 CD2 TYR A 23 2.900 -2.698 -3.372 1.00 1.26 C ATOM 350 CE1 TYR A 23 4.450 -2.173 -5.591 1.00 1.18 C ATOM 351 CE2 TYR A 23 3.209 -3.717 -4.249 1.00 1.26 C ATOM 352 CZ TYR A 23 3.985 -3.451 -5.358 1.00 0.36 C ATOM 353 OH TYR A 23 4.296 -4.464 -6.236 1.00 0.44 O ATOM 0 H TYR A 23 4.478 1.368 -3.682 1.00 0.24 H new ATOM 0 HA TYR A 23 1.757 0.691 -4.070 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.917 -0.035 -2.058 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.293 -0.673 -1.895 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.503 -0.161 -4.890 1.00 1.16 H new ATOM 0 HD2 TYR A 23 2.292 -2.910 -2.505 1.00 1.26 H new ATOM 0 HE1 TYR A 23 5.056 -1.966 -6.461 1.00 1.18 H new ATOM 0 HE2 TYR A 23 2.845 -4.718 -4.068 1.00 1.26 H new ATOM 0 HH TYR A 23 3.892 -5.301 -5.926 1.00 0.44 H new ATOM 363 N ARG A 24 2.387 2.772 -1.688 1.00 0.25 N ATOM 364 CA ARG A 24 1.802 3.602 -0.633 1.00 0.29 C ATOM 365 C ARG A 24 0.793 4.615 -1.164 1.00 0.31 C ATOM 366 O ARG A 24 -0.371 4.613 -0.766 1.00 0.32 O ATOM 367 CB ARG A 24 2.904 4.352 0.128 1.00 0.35 C ATOM 368 CG ARG A 24 4.288 3.746 -0.020 1.00 0.36 C ATOM 369 CD ARG A 24 5.266 4.336 0.981 1.00 0.31 C ATOM 370 NE ARG A 24 6.605 3.770 0.834 1.00 0.36 N ATOM 371 CZ ARG A 24 7.729 4.444 1.078 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.683 5.702 1.500 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.903 3.853 0.910 1.00 0.47 N ATOM 0 H ARG A 24 3.335 3.036 -1.956 1.00 0.25 H new ATOM 0 HA ARG A 24 1.272 2.921 0.033 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.933 5.384 -0.221 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.644 4.381 1.186 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.230 2.667 0.120 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.655 3.917 -1.032 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.312 5.417 0.849 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.904 4.154 1.993 1.00 0.31 H new ATOM 0 HE ARG A 24 6.685 2.801 0.526 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.783 6.160 1.640 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.548 6.210 1.684 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.946 2.884 0.594 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.764 4.367 1.096 1.00 0.47 H new ATOM 387 N LEU A 25 1.256 5.504 -2.027 1.00 0.32 N ATOM 388 CA LEU A 25 0.405 6.555 -2.573 1.00 0.37 C ATOM 389 C LEU A 25 -0.230 6.173 -3.905 1.00 0.36 C ATOM 390 O LEU A 25 -1.403 6.460 -4.146 1.00 0.39 O ATOM 391 CB LEU A 25 1.228 7.830 -2.742 1.00 0.42 C ATOM 392 CG LEU A 25 2.121 8.205 -1.544 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.469 7.812 -0.220 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.494 7.558 -1.674 1.00 0.42 C ATOM 0 H LEU A 25 2.218 5.521 -2.367 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.411 6.713 -1.868 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.860 7.720 -3.624 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.547 8.658 -2.939 1.00 0.42 H new ATOM 0 HG LEU A 25 2.244 9.288 -1.549 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.125 8.090 0.605 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.515 8.330 -0.116 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.301 6.735 -0.203 1.00 0.42 H new ATOM 0 HD21 LEU A 25 4.109 7.835 -0.818 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.384 6.474 -1.706 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.973 7.901 -2.591 1.00 0.42 H new ATOM 406 N ASN A 26 0.551 5.557 -4.778 1.00 0.34 N ATOM 407 CA ASN A 26 0.062 5.176 -6.097 1.00 0.36 C ATOM 408 C ASN A 26 -0.923 4.013 -6.018 1.00 0.32 C ATOM 409 O ASN A 26 -1.922 3.988 -6.737 1.00 0.38 O ATOM 410 CB ASN A 26 1.243 4.817 -6.991 1.00 0.37 C ATOM 411 CG ASN A 26 1.024 5.228 -8.434 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.246 4.606 -9.158 1.00 1.22 O ATOM 413 ND2 ASN A 26 1.710 6.282 -8.860 1.00 1.28 N ATOM 0 H ASN A 26 1.524 5.310 -4.599 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.474 6.024 -6.523 1.00 0.36 H new ATOM 0 HB2 ASN A 26 2.143 5.301 -6.611 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.416 3.742 -6.945 1.00 0.37 H new ATOM 0 HD21 ASN A 26 1.603 6.606 -9.821 1.00 1.28 H new ATOM 0 HD22 ASN A 26 2.344 6.768 -8.226 1.00 1.28 H new ATOM 420 N LEU A 27 -0.652 3.062 -5.134 1.00 0.27 N ATOM 421 CA LEU A 27 -1.530 1.916 -4.956 1.00 0.27 C ATOM 422 C LEU A 27 -2.507 2.190 -3.808 1.00 0.25 C ATOM 423 O LEU A 27 -3.146 3.242 -3.786 1.00 0.28 O ATOM 424 CB LEU A 27 -0.692 0.661 -4.704 1.00 0.29 C ATOM 425 CG LEU A 27 -1.223 -0.618 -5.345 1.00 0.63 C ATOM 426 CD1 LEU A 27 -0.907 -0.634 -6.833 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.635 -1.841 -4.654 1.00 1.05 C ATOM 0 H LEU A 27 0.169 3.063 -4.529 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.116 1.749 -5.860 1.00 0.27 H new ATOM 0 HB2 LEU A 27 0.319 0.839 -5.071 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -0.617 0.504 -3.628 1.00 0.29 H new ATOM 0 HG LEU A 27 -2.306 -0.646 -5.225 1.00 0.63 H new ATOM 0 HD11 LEU A 27 -1.292 -1.552 -7.277 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -1.375 0.225 -7.314 1.00 0.91 H new ATOM 0 HD13 LEU A 27 0.172 -0.586 -6.976 1.00 0.91 H new ATOM 0 HD21 LEU A 27 -1.023 -2.745 -5.122 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.451 -1.823 -4.745 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.911 -1.831 -3.600 1.00 1.05 H new ATOM 439 N CYS A 28 -2.632 1.267 -2.852 1.00 0.25 N ATOM 440 CA CYS A 28 -3.537 1.472 -1.734 1.00 0.23 C ATOM 441 C CYS A 28 -2.972 2.498 -0.767 1.00 0.22 C ATOM 442 O CYS A 28 -1.760 2.592 -0.575 1.00 0.22 O ATOM 443 CB CYS A 28 -3.720 0.162 -0.999 1.00 0.25 C ATOM 444 SG CYS A 28 -2.162 -0.464 -0.334 1.00 0.50 S ATOM 0 H CYS A 28 -2.123 0.383 -2.834 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.491 1.833 -2.119 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.432 0.299 -0.185 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.148 -0.577 -1.676 1.00 0.25 H new ATOM 449 N LYS A 29 -3.864 3.239 -0.141 1.00 0.24 N ATOM 450 CA LYS A 29 -3.480 4.238 0.836 1.00 0.27 C ATOM 451 C LYS A 29 -3.250 3.605 2.199 1.00 0.27 C ATOM 452 O LYS A 29 -2.188 3.739 2.797 1.00 0.30 O ATOM 453 CB LYS A 29 -4.546 5.328 0.927 1.00 0.33 C ATOM 454 CG LYS A 29 -4.750 6.078 -0.381 1.00 0.31 C ATOM 455 CD LYS A 29 -4.452 7.564 -0.233 1.00 0.81 C ATOM 456 CE LYS A 29 -3.224 7.970 -1.032 1.00 0.97 C ATOM 457 NZ LYS A 29 -3.584 8.485 -2.382 1.00 1.30 N ATOM 0 H LYS A 29 -4.870 3.167 -0.294 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.543 4.691 0.511 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.491 4.878 1.232 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.265 6.038 1.705 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.104 5.652 -1.149 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.777 5.945 -0.720 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.313 8.143 -0.567 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -4.297 7.802 0.819 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -2.673 8.736 -0.486 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -2.559 7.113 -1.136 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -2.719 8.751 -2.894 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -4.087 7.746 -2.913 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -4.198 9.319 -2.283 1.00 1.30 H new ATOM 471 N LYS A 30 -4.287 2.948 2.699 1.00 0.27 N ATOM 472 CA LYS A 30 -4.247 2.326 4.013 1.00 0.31 C ATOM 473 C LYS A 30 -3.602 0.939 4.034 1.00 0.29 C ATOM 474 O LYS A 30 -2.674 0.700 4.804 1.00 0.31 O ATOM 475 CB LYS A 30 -5.661 2.224 4.578 1.00 0.36 C ATOM 476 CG LYS A 30 -5.722 1.483 5.900 1.00 0.46 C ATOM 477 CD LYS A 30 -5.361 2.394 7.057 1.00 0.57 C ATOM 478 CE LYS A 30 -6.126 2.026 8.318 1.00 1.03 C ATOM 479 NZ LYS A 30 -5.267 1.304 9.297 1.00 1.66 N ATOM 0 H LYS A 30 -5.174 2.832 2.208 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.618 2.971 4.627 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -6.066 3.227 4.712 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.299 1.717 3.854 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.724 1.082 6.049 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -5.039 0.634 5.876 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.290 2.332 7.249 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.577 3.428 6.788 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.522 2.931 8.780 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.981 1.402 8.055 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -5.825 1.071 10.143 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -4.910 0.428 8.865 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -4.465 1.909 9.567 1.00 1.66 H new ATOM 493 N THR A 31 -4.136 0.007 3.249 1.00 0.28 N ATOM 494 CA THR A 31 -3.633 -1.367 3.264 1.00 0.32 C ATOM 495 C THR A 31 -2.113 -1.447 3.168 1.00 0.30 C ATOM 496 O THR A 31 -1.504 -2.375 3.701 1.00 0.37 O ATOM 497 CB THR A 31 -4.269 -2.194 2.154 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.680 -2.198 2.283 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.804 -3.631 2.166 1.00 0.54 C ATOM 0 H THR A 31 -4.907 0.173 2.602 1.00 0.28 H new ATOM 0 HA THR A 31 -3.917 -1.782 4.231 1.00 0.32 H new ATOM 0 HB THR A 31 -3.963 -1.728 1.217 1.00 0.33 H new ATOM 0 HG1 THR A 31 -6.039 -3.038 1.927 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.287 -4.177 1.355 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.723 -3.665 2.032 1.00 0.54 H new ATOM 0 HG23 THR A 31 -4.066 -4.090 3.119 1.00 0.54 H new ATOM 507 N CYS A 32 -1.502 -0.488 2.496 1.00 0.24 N ATOM 508 CA CYS A 32 -0.042 -0.493 2.356 1.00 0.26 C ATOM 509 C CYS A 32 0.622 -0.116 3.677 1.00 0.24 C ATOM 510 O CYS A 32 1.819 -0.328 3.869 1.00 0.26 O ATOM 511 CB CYS A 32 0.418 0.456 1.240 1.00 0.31 C ATOM 512 SG CYS A 32 2.213 0.779 1.210 1.00 0.89 S ATOM 0 H CYS A 32 -1.976 0.294 2.043 1.00 0.24 H new ATOM 0 HA CYS A 32 0.261 -1.504 2.083 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.122 0.036 0.279 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.107 1.405 1.349 1.00 0.31 H new ATOM 517 N GLY A 33 -0.171 0.434 4.584 1.00 0.24 N ATOM 518 CA GLY A 33 0.343 0.829 5.883 1.00 0.29 C ATOM 519 C GLY A 33 0.939 2.227 5.888 1.00 0.35 C ATOM 520 O GLY A 33 2.078 2.418 6.314 1.00 0.46 O ATOM 0 H GLY A 33 -1.165 0.615 4.445 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.463 0.781 6.616 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.104 0.115 6.199 1.00 0.29 H new ATOM 524 N THR A 34 0.167 3.208 5.426 1.00 0.34 N ATOM 525 CA THR A 34 0.631 4.595 5.395 1.00 0.44 C ATOM 526 C THR A 34 -0.489 5.561 5.769 1.00 0.52 C ATOM 527 O THR A 34 -0.249 6.579 6.417 1.00 0.68 O ATOM 528 CB THR A 34 1.185 4.960 4.015 1.00 0.51 C ATOM 529 OG1 THR A 34 1.349 6.362 3.897 1.00 1.06 O ATOM 530 CG2 THR A 34 0.311 4.507 2.871 1.00 0.54 C ATOM 0 H THR A 34 -0.779 3.070 5.069 1.00 0.34 H new ATOM 0 HA THR A 34 1.430 4.684 6.131 1.00 0.44 H new ATOM 0 HB THR A 34 2.139 4.438 3.946 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.705 6.576 3.009 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.768 4.801 1.926 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.205 3.423 2.901 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.672 4.970 2.959 1.00 0.54 H new ATOM 538 N CYS A 35 -1.713 5.241 5.355 1.00 0.49 N ATOM 539 CA CYS A 35 -2.866 6.090 5.649 1.00 0.62 C ATOM 540 C CYS A 35 -2.895 6.484 7.125 1.00 0.95 C ATOM 541 O CYS A 35 -2.898 7.699 7.412 1.00 1.71 O ATOM 542 CB CYS A 35 -4.166 5.376 5.277 1.00 1.04 C ATOM 543 SG CYS A 35 -5.672 6.335 5.645 1.00 1.59 S ATOM 544 OXT CYS A 35 -2.916 5.573 7.979 1.00 1.64 O ATOM 0 H CYS A 35 -1.932 4.403 4.817 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.774 6.996 5.051 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -4.148 5.142 4.213 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.213 4.427 5.811 1.00 1.04 H new TER 549 CYS A 35