USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=10 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+ 166:sc=-0.00927 (180deg=-0.162) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -3.52! USER MOD Single : A 14 GLN : amide:sc= -1.11 K(o=-1.1,f=-4!) 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 -169:sc= -0.0542 (180deg=-0.466) 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=-0.052) 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 -160:sc= -0.905 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -11.988 8.015 1.551 1.00 2.43 N ATOM 2 CA ALA A 2 -10.689 8.715 1.379 1.00 1.90 C ATOM 3 C ALA A 2 -9.522 7.741 1.503 1.00 1.44 C ATOM 4 O ALA A 2 -8.558 7.811 0.741 1.00 2.03 O ATOM 5 CB ALA A 2 -10.554 9.833 2.402 1.00 2.69 C ATOM 0 HA ALA A 2 -10.665 9.147 0.378 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -9.598 10.338 2.265 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -11.365 10.549 2.268 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -10.603 9.414 3.407 1.00 2.69 H new ATOM 13 N CYS A 3 -9.618 6.833 2.469 1.00 0.88 N ATOM 14 CA CYS A 3 -8.571 5.843 2.694 1.00 0.81 C ATOM 15 C CYS A 3 -9.071 4.441 2.358 1.00 0.58 C ATOM 16 O CYS A 3 -9.980 3.924 3.007 1.00 0.52 O ATOM 17 CB CYS A 3 -8.093 5.898 4.148 1.00 1.15 C ATOM 18 SG CYS A 3 -6.329 6.318 4.334 1.00 1.56 S ATOM 0 H CYS A 3 -10.410 6.762 3.108 1.00 0.88 H new ATOM 0 HA CYS A 3 -7.733 6.076 2.037 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -8.690 6.633 4.688 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -8.277 4.931 4.617 1.00 1.15 H new ATOM 23 N LYS A 4 -8.473 3.832 1.340 1.00 0.55 N ATOM 24 CA LYS A 4 -8.860 2.491 0.917 1.00 0.36 C ATOM 25 C LYS A 4 -7.691 1.761 0.271 1.00 0.31 C ATOM 26 O LYS A 4 -6.589 2.298 0.161 1.00 0.47 O ATOM 27 CB LYS A 4 -10.036 2.560 -0.059 1.00 0.48 C ATOM 28 CG LYS A 4 -11.345 2.975 0.593 1.00 0.75 C ATOM 29 CD LYS A 4 -11.803 1.955 1.622 1.00 1.06 C ATOM 30 CE LYS A 4 -13.316 1.956 1.771 1.00 1.86 C ATOM 31 NZ LYS A 4 -13.823 0.667 2.316 1.00 2.42 N ATOM 0 H LYS A 4 -7.718 4.246 0.792 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.164 1.934 1.804 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -9.796 3.266 -0.854 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -10.166 1.584 -0.527 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.222 3.946 1.072 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -12.113 3.092 -0.172 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -11.466 0.961 1.326 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -11.341 2.175 2.585 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -13.615 2.771 2.430 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -13.776 2.146 0.801 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -14.859 0.710 2.402 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -13.560 -0.108 1.675 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -13.405 0.498 3.253 1.00 2.42 H new ATOM 45 N ASP A 5 -7.942 0.526 -0.146 1.00 0.20 N ATOM 46 CA ASP A 5 -6.923 -0.293 -0.772 1.00 0.25 C ATOM 47 C ASP A 5 -7.213 -0.498 -2.254 1.00 0.23 C ATOM 48 O ASP A 5 -8.276 -0.993 -2.631 1.00 0.26 O ATOM 49 CB ASP A 5 -6.840 -1.645 -0.065 1.00 0.32 C ATOM 50 CG ASP A 5 -8.128 -2.436 -0.175 1.00 0.40 C ATOM 51 OD1 ASP A 5 -9.204 -1.809 -0.268 1.00 1.11 O ATOM 52 OD2 ASP A 5 -8.061 -3.684 -0.167 1.00 1.24 O ATOM 0 H ASP A 5 -8.851 0.071 -0.059 1.00 0.20 H new ATOM 0 HA ASP A 5 -5.968 0.224 -0.683 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -6.023 -2.226 -0.493 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.603 -1.488 0.987 1.00 0.32 H new ATOM 57 N TYR A 6 -6.254 -0.118 -3.085 1.00 0.19 N ATOM 58 CA TYR A 6 -6.383 -0.258 -4.533 1.00 0.20 C ATOM 59 C TYR A 6 -6.145 -1.702 -4.977 1.00 0.19 C ATOM 60 O TYR A 6 -6.248 -2.015 -6.162 1.00 0.23 O ATOM 61 CB TYR A 6 -5.386 0.663 -5.243 1.00 0.20 C ATOM 62 CG TYR A 6 -5.779 1.004 -6.663 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.822 1.884 -6.923 1.00 1.24 C ATOM 64 CD2 TYR A 6 -5.105 0.447 -7.743 1.00 1.37 C ATOM 65 CE1 TYR A 6 -7.183 2.199 -8.219 1.00 1.33 C ATOM 66 CE2 TYR A 6 -5.461 0.758 -9.042 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.500 1.633 -9.275 1.00 0.94 C ATOM 68 OH TYR A 6 -6.857 1.945 -10.567 1.00 1.21 O ATOM 0 H TYR A 6 -5.371 0.293 -2.781 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.401 0.023 -4.803 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -5.286 1.586 -4.671 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.406 0.186 -5.251 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -7.359 2.329 -6.099 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -4.290 -0.239 -7.565 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -7.996 2.885 -8.404 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -4.927 0.317 -9.871 1.00 1.54 H new ATOM 0 HH TYR A 6 -6.276 1.463 -11.192 1.00 1.21 H new ATOM 78 N LEU A 7 -5.823 -2.574 -4.023 1.00 0.18 N ATOM 79 CA LEU A 7 -5.561 -3.978 -4.322 1.00 0.19 C ATOM 80 C LEU A 7 -5.801 -4.845 -3.092 1.00 0.20 C ATOM 81 O LEU A 7 -6.077 -4.334 -2.006 1.00 0.20 O ATOM 82 CB LEU A 7 -4.117 -4.158 -4.792 1.00 0.18 C ATOM 83 CG LEU A 7 -3.869 -3.903 -6.279 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.545 -3.184 -6.475 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.890 -5.213 -7.054 1.00 0.21 C ATOM 0 H LEU A 7 -5.738 -2.331 -3.036 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.243 -4.288 -5.114 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.480 -3.487 -4.216 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.802 -5.175 -4.559 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.667 -3.267 -6.663 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.380 -3.008 -7.538 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.568 -2.230 -5.949 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.736 -3.797 -6.079 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.712 -5.014 -8.111 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.111 -5.874 -6.673 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.862 -5.691 -6.934 1.00 0.21 H new ATOM 97 N PRO A 8 -5.691 -6.174 -3.243 1.00 0.21 N ATOM 98 CA PRO A 8 -5.886 -7.121 -2.149 1.00 0.23 C ATOM 99 C PRO A 8 -4.955 -6.886 -0.990 1.00 0.21 C ATOM 100 O PRO A 8 -3.980 -6.139 -1.076 1.00 0.18 O ATOM 101 CB PRO A 8 -5.595 -8.478 -2.768 1.00 0.26 C ATOM 102 CG PRO A 8 -5.873 -8.268 -4.195 1.00 0.25 C ATOM 103 CD PRO A 8 -5.363 -6.883 -4.489 1.00 0.22 C ATOM 0 HA PRO A 8 -6.891 -7.027 -1.737 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -4.562 -8.783 -2.601 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -6.230 -9.257 -2.345 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -5.369 -9.014 -4.810 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -6.939 -8.349 -4.406 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.293 -6.876 -4.694 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.856 -6.440 -5.354 1.00 0.22 H new ATOM 111 N LYS A 9 -5.279 -7.551 0.090 1.00 0.23 N ATOM 112 CA LYS A 9 -4.495 -7.462 1.315 1.00 0.23 C ATOM 113 C LYS A 9 -3.057 -7.922 1.079 1.00 0.22 C ATOM 114 O LYS A 9 -2.157 -7.599 1.854 1.00 0.22 O ATOM 115 CB LYS A 9 -5.137 -8.308 2.416 1.00 0.26 C ATOM 116 CG LYS A 9 -6.607 -7.995 2.643 1.00 0.30 C ATOM 117 CD LYS A 9 -6.810 -7.133 3.879 1.00 1.00 C ATOM 118 CE LYS A 9 -8.283 -7.000 4.229 1.00 1.48 C ATOM 119 NZ LYS A 9 -8.851 -8.279 4.738 1.00 2.12 N ATOM 0 H LYS A 9 -6.088 -8.169 0.154 1.00 0.23 H new ATOM 0 HA LYS A 9 -4.476 -6.418 1.629 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -5.034 -9.362 2.160 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.593 -8.152 3.347 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -7.009 -7.481 1.770 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -7.165 -8.925 2.751 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -6.273 -7.570 4.721 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -6.385 -6.144 3.708 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -8.408 -6.222 4.982 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -8.838 -6.682 3.347 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -9.773 -8.097 5.183 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -8.974 -8.943 3.947 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -8.203 -8.692 5.439 1.00 2.12 H new ATOM 133 N SER A 10 -2.851 -8.689 0.010 1.00 0.22 N ATOM 134 CA SER A 10 -1.528 -9.208 -0.321 1.00 0.23 C ATOM 135 C SER A 10 -0.702 -8.212 -1.138 1.00 0.22 C ATOM 136 O SER A 10 0.506 -8.092 -0.934 1.00 0.24 O ATOM 137 CB SER A 10 -1.657 -10.523 -1.091 1.00 0.27 C ATOM 138 OG SER A 10 -0.633 -11.432 -0.726 1.00 1.24 O ATOM 0 H SER A 10 -3.586 -8.964 -0.642 1.00 0.22 H new ATOM 0 HA SER A 10 -1.004 -9.378 0.620 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.631 -10.970 -0.893 1.00 0.27 H new ATOM 0 HB3 SER A 10 -1.608 -10.327 -2.162 1.00 0.27 H new ATOM 0 HG SER A 10 -0.740 -12.265 -1.231 1.00 1.24 H new ATOM 144 N GLU A 11 -1.342 -7.518 -2.077 1.00 0.23 N ATOM 145 CA GLU A 11 -0.635 -6.563 -2.925 1.00 0.26 C ATOM 146 C GLU A 11 -0.046 -5.424 -2.120 1.00 0.26 C ATOM 147 O GLU A 11 1.057 -4.955 -2.399 1.00 0.30 O ATOM 148 CB GLU A 11 -1.595 -5.984 -3.954 1.00 0.31 C ATOM 149 CG GLU A 11 -1.321 -6.440 -5.373 1.00 0.38 C ATOM 150 CD GLU A 11 -0.565 -5.409 -6.187 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.190 -4.616 -5.586 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.727 -5.394 -7.426 1.00 1.31 O ATOM 0 H GLU A 11 -2.341 -7.598 -2.268 1.00 0.23 H new ATOM 0 HA GLU A 11 0.178 -7.099 -3.414 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.614 -6.262 -3.683 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.541 -4.896 -3.915 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.748 -7.367 -5.347 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.267 -6.663 -5.867 1.00 0.38 H new ATOM 159 N CYS A 12 -0.786 -4.983 -1.125 1.00 0.26 N ATOM 160 CA CYS A 12 -0.332 -3.895 -0.282 1.00 0.30 C ATOM 161 C CYS A 12 0.132 -4.443 1.053 1.00 0.24 C ATOM 162 O CYS A 12 -0.669 -4.808 1.911 1.00 0.28 O ATOM 163 CB CYS A 12 -1.423 -2.830 -0.104 1.00 0.46 C ATOM 164 SG CYS A 12 -3.094 -3.328 -0.634 1.00 0.80 S ATOM 0 H CYS A 12 -1.702 -5.359 -0.880 1.00 0.26 H new ATOM 0 HA CYS A 12 0.511 -3.404 -0.769 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -1.463 -2.547 0.948 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.133 -1.940 -0.663 1.00 0.46 H new ATOM 169 N THR A 13 1.443 -4.522 1.203 1.00 0.22 N ATOM 170 CA THR A 13 2.044 -5.050 2.413 1.00 0.20 C ATOM 171 C THR A 13 2.819 -3.964 3.140 1.00 0.22 C ATOM 172 O THR A 13 3.406 -3.086 2.509 1.00 0.23 O ATOM 173 CB THR A 13 2.971 -6.219 2.054 1.00 0.19 C ATOM 174 OG1 THR A 13 3.763 -5.904 0.925 1.00 0.19 O ATOM 175 CG2 THR A 13 2.220 -7.495 1.730 1.00 0.21 C ATOM 0 H THR A 13 2.115 -4.224 0.496 1.00 0.22 H new ATOM 0 HA THR A 13 1.256 -5.407 3.077 1.00 0.20 H new ATOM 0 HB THR A 13 3.585 -6.381 2.940 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.348 -6.662 0.714 1.00 0.19 H new ATOM 0 HG21 THR A 13 2.931 -8.284 1.485 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.627 -7.797 2.593 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.561 -7.323 0.879 1.00 0.21 H new ATOM 183 N GLN A 14 2.834 -4.030 4.470 1.00 0.29 N ATOM 184 CA GLN A 14 3.564 -3.050 5.269 1.00 0.33 C ATOM 185 C GLN A 14 4.963 -2.862 4.692 1.00 0.28 C ATOM 186 O GLN A 14 5.554 -1.785 4.782 1.00 0.31 O ATOM 187 CB GLN A 14 3.636 -3.500 6.729 1.00 0.42 C ATOM 188 CG GLN A 14 2.303 -3.984 7.283 1.00 0.72 C ATOM 189 CD GLN A 14 1.161 -3.027 6.989 1.00 0.88 C ATOM 190 OE1 GLN A 14 1.036 -1.980 7.625 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.319 -3.380 6.021 1.00 0.77 N ATOM 0 H GLN A 14 2.352 -4.747 5.013 1.00 0.29 H new ATOM 0 HA GLN A 14 3.038 -2.096 5.236 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.370 -4.301 6.818 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.994 -2.671 7.339 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.071 -4.961 6.858 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.390 -4.118 8.361 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.458 -4.256 5.518 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.466 -2.774 5.782 1.00 0.77 H new ATOM 200 N PHE A 15 5.461 -3.923 4.068 1.00 0.25 N ATOM 201 CA PHE A 15 6.762 -3.913 3.426 1.00 0.26 C ATOM 202 C PHE A 15 6.803 -2.906 2.279 1.00 0.22 C ATOM 203 O PHE A 15 7.781 -2.179 2.113 1.00 0.24 O ATOM 204 CB PHE A 15 7.081 -5.316 2.909 1.00 0.29 C ATOM 205 CG PHE A 15 8.040 -6.073 3.780 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.397 -5.801 3.724 1.00 1.14 C ATOM 207 CD2 PHE A 15 7.590 -7.051 4.651 1.00 1.25 C ATOM 208 CE1 PHE A 15 10.289 -6.490 4.519 1.00 1.17 C ATOM 209 CE2 PHE A 15 8.478 -7.745 5.451 1.00 1.29 C ATOM 210 CZ PHE A 15 9.830 -7.464 5.385 1.00 0.52 C ATOM 0 H PHE A 15 4.970 -4.814 3.995 1.00 0.25 H new ATOM 0 HA PHE A 15 7.511 -3.613 4.159 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.154 -5.883 2.825 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.499 -5.238 1.905 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.761 -5.040 3.050 1.00 1.14 H new ATOM 0 HD2 PHE A 15 6.535 -7.274 4.706 1.00 1.25 H new ATOM 0 HE1 PHE A 15 11.345 -6.269 4.465 1.00 1.17 H new ATOM 0 HE2 PHE A 15 8.116 -8.506 6.127 1.00 1.29 H new ATOM 0 HZ PHE A 15 10.526 -8.005 6.009 1.00 0.52 H new ATOM 220 N ARG A 16 5.734 -2.872 1.489 1.00 0.19 N ATOM 221 CA ARG A 16 5.649 -1.956 0.355 1.00 0.20 C ATOM 222 C ARG A 16 5.825 -0.511 0.800 1.00 0.17 C ATOM 223 O ARG A 16 6.594 0.236 0.205 1.00 0.19 O ATOM 224 CB ARG A 16 4.312 -2.122 -0.373 1.00 0.32 C ATOM 225 CG ARG A 16 3.970 -3.561 -0.696 1.00 0.24 C ATOM 226 CD ARG A 16 4.941 -4.159 -1.701 1.00 0.40 C ATOM 227 NE ARG A 16 4.400 -5.359 -2.335 1.00 0.78 N ATOM 228 CZ ARG A 16 5.149 -6.297 -2.912 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.471 -6.178 -2.941 1.00 1.49 N ATOM 230 NH2 ARG A 16 4.574 -7.358 -3.461 1.00 1.39 N ATOM 0 H ARG A 16 4.915 -3.467 1.613 1.00 0.19 H new ATOM 0 HA ARG A 16 6.458 -2.203 -0.332 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.518 -1.698 0.242 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.339 -1.547 -1.299 1.00 0.32 H new ATOM 0 HG2 ARG A 16 3.984 -4.152 0.219 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.957 -3.613 -1.094 1.00 0.24 H new ATOM 0 HD2 ARG A 16 5.174 -3.418 -2.466 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.877 -4.404 -1.199 1.00 0.40 H new ATOM 0 HE ARG A 16 3.388 -5.486 -2.336 1.00 0.78 H new ATOM 0 HH11 ARG A 16 6.919 -5.364 -2.520 1.00 1.49 H new ATOM 0 HH12 ARG A 16 7.038 -6.900 -3.385 1.00 1.49 H new ATOM 0 HH21 ARG A 16 3.559 -7.455 -3.441 1.00 1.39 H new ATOM 0 HH22 ARG A 16 5.147 -8.077 -3.903 1.00 1.39 H new ATOM 244 N CYS A 17 5.116 -0.118 1.848 1.00 0.24 N ATOM 245 CA CYS A 17 5.215 1.245 2.354 1.00 0.33 C ATOM 246 C CYS A 17 6.599 1.518 2.933 1.00 0.34 C ATOM 247 O CYS A 17 7.019 2.667 3.056 1.00 0.45 O ATOM 248 CB CYS A 17 4.154 1.500 3.415 1.00 0.48 C ATOM 249 SG CYS A 17 2.522 1.941 2.741 1.00 0.58 S ATOM 0 H CYS A 17 4.470 -0.718 2.362 1.00 0.24 H new ATOM 0 HA CYS A 17 5.051 1.922 1.515 1.00 0.33 H new ATOM 0 HB2 CYS A 17 4.051 0.608 4.033 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.495 2.303 4.069 1.00 0.48 H new ATOM 254 N ARG A 18 7.297 0.456 3.298 1.00 0.30 N ATOM 255 CA ARG A 18 8.633 0.580 3.871 1.00 0.40 C ATOM 256 C ARG A 18 9.646 1.035 2.851 1.00 0.41 C ATOM 257 O ARG A 18 10.469 1.915 3.103 1.00 0.51 O ATOM 258 CB ARG A 18 9.116 -0.778 4.385 1.00 0.45 C ATOM 259 CG ARG A 18 9.637 -0.742 5.813 1.00 0.60 C ATOM 260 CD ARG A 18 10.816 0.208 5.957 1.00 1.08 C ATOM 261 NE ARG A 18 12.040 -0.492 6.343 1.00 1.48 N ATOM 262 CZ ARG A 18 12.870 -1.073 5.478 1.00 2.14 C ATOM 263 NH1 ARG A 18 12.618 -1.038 4.175 1.00 2.62 N ATOM 264 NH2 ARG A 18 13.957 -1.691 5.919 1.00 2.87 N ATOM 0 H ARG A 18 6.963 -0.504 3.209 1.00 0.30 H new ATOM 0 HA ARG A 18 8.555 1.314 4.673 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.295 -1.492 4.325 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.905 -1.145 3.729 1.00 0.45 H new ATOM 0 HG2 ARG A 18 8.836 -0.433 6.485 1.00 0.60 H new ATOM 0 HG3 ARG A 18 9.938 -1.745 6.116 1.00 0.60 H new ATOM 0 HD2 ARG A 18 10.979 0.729 5.014 1.00 1.08 H new ATOM 0 HD3 ARG A 18 10.581 0.966 6.704 1.00 1.08 H new ATOM 0 HE ARG A 18 12.273 -0.538 7.335 1.00 1.48 H new ATOM 0 HH11 ARG A 18 11.784 -0.564 3.829 1.00 2.62 H new ATOM 0 HH12 ARG A 18 13.259 -1.485 3.519 1.00 2.62 H new ATOM 0 HH21 ARG A 18 14.156 -1.721 6.919 1.00 2.87 H new ATOM 0 HH22 ARG A 18 14.594 -2.137 5.258 1.00 2.87 H new ATOM 278 N THR A 19 9.626 0.349 1.736 1.00 0.36 N ATOM 279 CA THR A 19 10.585 0.569 0.684 1.00 0.41 C ATOM 280 C THR A 19 9.958 1.074 -0.621 1.00 0.38 C ATOM 281 O THR A 19 10.595 1.810 -1.376 1.00 0.59 O ATOM 282 CB THR A 19 11.306 -0.755 0.507 1.00 0.48 C ATOM 283 OG1 THR A 19 12.164 -0.745 -0.620 1.00 0.56 O ATOM 284 CG2 THR A 19 10.352 -1.920 0.381 1.00 0.46 C ATOM 0 H THR A 19 8.942 -0.380 1.532 1.00 0.36 H new ATOM 0 HA THR A 19 11.274 1.368 0.957 1.00 0.41 H new ATOM 0 HB THR A 19 11.900 -0.884 1.412 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.611 -1.614 -0.699 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.919 -2.843 0.256 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.741 -1.988 1.281 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.707 -1.770 -0.485 1.00 0.46 H new ATOM 292 N SER A 20 8.720 0.671 -0.889 1.00 0.33 N ATOM 293 CA SER A 20 8.027 1.082 -2.111 1.00 0.32 C ATOM 294 C SER A 20 7.112 2.281 -1.862 1.00 0.28 C ATOM 295 O SER A 20 6.153 2.195 -1.098 1.00 0.42 O ATOM 296 CB SER A 20 7.211 -0.084 -2.672 1.00 0.35 C ATOM 297 OG SER A 20 7.970 -0.839 -3.600 1.00 0.73 O ATOM 0 H SER A 20 8.175 0.061 -0.280 1.00 0.33 H new ATOM 0 HA SER A 20 8.784 1.379 -2.837 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.883 -0.728 -1.856 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.313 0.297 -3.157 1.00 0.35 H new ATOM 0 HG SER A 20 7.426 -1.579 -3.942 1.00 0.73 H new ATOM 303 N MET A 21 7.418 3.401 -2.513 1.00 0.27 N ATOM 304 CA MET A 21 6.627 4.622 -2.363 1.00 0.25 C ATOM 305 C MET A 21 5.346 4.575 -3.196 1.00 0.25 C ATOM 306 O MET A 21 4.348 5.205 -2.850 1.00 0.38 O ATOM 307 CB MET A 21 7.460 5.840 -2.773 1.00 0.35 C ATOM 308 CG MET A 21 8.049 6.603 -1.597 1.00 0.42 C ATOM 309 SD MET A 21 9.762 7.094 -1.871 1.00 0.95 S ATOM 310 CE MET A 21 10.572 6.285 -0.494 1.00 1.66 C ATOM 0 H MET A 21 8.209 3.489 -3.151 1.00 0.27 H new ATOM 0 HA MET A 21 6.344 4.703 -1.313 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.270 5.512 -3.424 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.835 6.516 -3.357 1.00 0.35 H new ATOM 0 HG2 MET A 21 7.447 7.492 -1.408 1.00 0.42 H new ATOM 0 HG3 MET A 21 7.992 5.983 -0.702 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.596 6.648 -0.410 1.00 1.66 H new ATOM 0 HE2 MET A 21 10.032 6.506 0.427 1.00 1.66 H new ATOM 0 HE3 MET A 21 10.582 5.208 -0.659 1.00 1.66 H new ATOM 320 N LYS A 22 5.387 3.845 -4.304 1.00 0.28 N ATOM 321 CA LYS A 22 4.237 3.738 -5.199 1.00 0.35 C ATOM 322 C LYS A 22 3.064 3.001 -4.551 1.00 0.32 C ATOM 323 O LYS A 22 1.918 3.439 -4.642 1.00 0.47 O ATOM 324 CB LYS A 22 4.649 3.022 -6.488 1.00 0.45 C ATOM 325 CG LYS A 22 3.519 2.882 -7.497 1.00 0.58 C ATOM 326 CD LYS A 22 3.456 1.477 -8.080 1.00 1.33 C ATOM 327 CE LYS A 22 3.944 1.448 -9.520 1.00 1.62 C ATOM 328 NZ LYS A 22 5.419 1.266 -9.603 1.00 2.35 N ATOM 0 H LYS A 22 6.205 3.317 -4.606 1.00 0.28 H new ATOM 0 HA LYS A 22 3.903 4.751 -5.424 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.471 3.568 -6.950 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.026 2.030 -6.238 1.00 0.45 H new ATOM 0 HG2 LYS A 22 2.570 3.119 -7.016 1.00 0.58 H new ATOM 0 HG3 LYS A 22 3.658 3.604 -8.302 1.00 0.58 H new ATOM 0 HD2 LYS A 22 4.064 0.804 -7.475 1.00 1.33 H new ATOM 0 HD3 LYS A 22 2.431 1.109 -8.035 1.00 1.33 H new ATOM 0 HE2 LYS A 22 3.448 0.638 -10.055 1.00 1.62 H new ATOM 0 HE3 LYS A 22 3.664 2.377 -10.017 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 5.711 1.252 -10.601 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 5.894 2.052 -9.114 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 5.684 0.367 -9.152 1.00 2.35 H new ATOM 342 N TYR A 23 3.351 1.871 -3.920 1.00 0.24 N ATOM 343 CA TYR A 23 2.316 1.057 -3.283 1.00 0.23 C ATOM 344 C TYR A 23 1.606 1.793 -2.153 1.00 0.25 C ATOM 345 O TYR A 23 0.446 1.513 -1.848 1.00 0.33 O ATOM 346 CB TYR A 23 2.933 -0.218 -2.721 1.00 0.25 C ATOM 347 CG TYR A 23 3.193 -1.278 -3.758 1.00 0.25 C ATOM 348 CD1 TYR A 23 3.909 -0.986 -4.908 1.00 1.16 C ATOM 349 CD2 TYR A 23 2.724 -2.571 -3.584 1.00 1.26 C ATOM 350 CE1 TYR A 23 4.152 -1.957 -5.861 1.00 1.18 C ATOM 351 CE2 TYR A 23 2.962 -3.548 -4.528 1.00 1.26 C ATOM 352 CZ TYR A 23 3.677 -3.237 -5.666 1.00 0.36 C ATOM 353 OH TYR A 23 3.916 -4.208 -6.611 1.00 0.44 O ATOM 0 H TYR A 23 4.294 1.493 -3.833 1.00 0.24 H new ATOM 0 HA TYR A 23 1.579 0.826 -4.052 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.872 0.032 -2.227 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.270 -0.625 -1.958 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.283 0.016 -5.062 1.00 1.16 H new ATOM 0 HD2 TYR A 23 2.163 -2.817 -2.695 1.00 1.26 H new ATOM 0 HE1 TYR A 23 4.711 -1.715 -6.753 1.00 1.18 H new ATOM 0 HE2 TYR A 23 2.591 -4.551 -4.377 1.00 1.26 H new ATOM 0 HH TYR A 23 3.515 -5.053 -6.320 1.00 0.44 H new ATOM 363 N ARG A 24 2.320 2.699 -1.509 1.00 0.25 N ATOM 364 CA ARG A 24 1.769 3.441 -0.371 1.00 0.29 C ATOM 365 C ARG A 24 0.651 4.398 -0.773 1.00 0.31 C ATOM 366 O ARG A 24 -0.472 4.296 -0.281 1.00 0.32 O ATOM 367 CB ARG A 24 2.869 4.241 0.341 1.00 0.35 C ATOM 368 CG ARG A 24 4.280 3.753 0.064 1.00 0.36 C ATOM 369 CD ARG A 24 5.273 4.326 1.060 1.00 0.31 C ATOM 370 NE ARG A 24 6.615 3.782 0.869 1.00 0.36 N ATOM 371 CZ ARG A 24 7.734 4.444 1.164 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.680 5.671 1.667 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.913 3.873 0.960 1.00 0.47 N ATOM 0 H ARG A 24 3.281 2.944 -1.748 1.00 0.25 H new ATOM 0 HA ARG A 24 1.350 2.692 0.301 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.794 5.286 0.040 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.690 4.205 1.416 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.305 2.664 0.109 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.572 4.037 -0.947 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.304 5.411 0.958 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.935 4.110 2.074 1.00 0.31 H new ATOM 0 HE ARG A 24 6.701 2.840 0.487 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.777 6.116 1.831 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.542 6.169 1.889 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.963 2.929 0.578 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.770 4.378 1.185 1.00 0.47 H new ATOM 387 N LEU A 25 0.976 5.351 -1.630 1.00 0.32 N ATOM 388 CA LEU A 25 0.010 6.357 -2.056 1.00 0.37 C ATOM 389 C LEU A 25 -0.710 5.977 -3.344 1.00 0.36 C ATOM 390 O LEU A 25 -1.908 6.218 -3.491 1.00 0.39 O ATOM 391 CB LEU A 25 0.727 7.692 -2.248 1.00 0.42 C ATOM 392 CG LEU A 25 1.701 8.087 -1.125 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.198 7.613 0.237 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.094 7.535 -1.401 1.00 0.42 C ATOM 0 H LEU A 25 1.902 5.452 -2.046 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.748 6.432 -1.276 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.278 7.657 -3.188 1.00 0.42 H new ATOM 0 HB3 LEU A 25 -0.023 8.477 -2.348 1.00 0.42 H new ATOM 0 HG LEU A 25 1.758 9.175 -1.102 1.00 0.43 H new ATOM 0 HD11 LEU A 25 1.908 7.907 1.010 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.228 8.065 0.444 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.098 6.528 0.230 1.00 0.42 H new ATOM 0 HD21 LEU A 25 3.767 7.826 -0.595 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.049 6.448 -1.462 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.464 7.936 -2.345 1.00 0.42 H new ATOM 406 N ASN A 26 0.032 5.422 -4.288 1.00 0.34 N ATOM 407 CA ASN A 26 -0.528 5.054 -5.581 1.00 0.36 C ATOM 408 C ASN A 26 -1.453 3.839 -5.500 1.00 0.32 C ATOM 409 O ASN A 26 -2.475 3.793 -6.184 1.00 0.38 O ATOM 410 CB ASN A 26 0.604 4.794 -6.567 1.00 0.37 C ATOM 411 CG ASN A 26 0.259 5.233 -7.977 1.00 0.54 C ATOM 412 OD1 ASN A 26 -0.045 6.401 -8.219 1.00 1.22 O ATOM 413 ND2 ASN A 26 0.305 4.295 -8.916 1.00 1.28 N ATOM 0 H ASN A 26 1.025 5.215 -4.184 1.00 0.34 H new ATOM 0 HA ASN A 26 -1.140 5.888 -5.925 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.499 5.320 -6.235 1.00 0.37 H new ATOM 0 HB3 ASN A 26 0.842 3.730 -6.569 1.00 0.37 H new ATOM 0 HD21 ASN A 26 0.083 4.530 -9.883 1.00 1.28 H new ATOM 0 HD22 ASN A 26 0.562 3.339 -8.670 1.00 1.28 H new ATOM 420 N LEU A 27 -1.104 2.856 -4.674 1.00 0.27 N ATOM 421 CA LEU A 27 -1.936 1.661 -4.544 1.00 0.27 C ATOM 422 C LEU A 27 -2.885 1.771 -3.348 1.00 0.25 C ATOM 423 O LEU A 27 -3.834 2.553 -3.387 1.00 0.28 O ATOM 424 CB LEU A 27 -1.072 0.403 -4.447 1.00 0.29 C ATOM 425 CG LEU A 27 -0.643 -0.184 -5.791 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.416 0.690 -6.442 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.136 -1.604 -5.609 1.00 1.05 C ATOM 0 H LEU A 27 -0.266 2.860 -4.093 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.547 1.582 -5.443 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.179 0.636 -3.867 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.623 -0.357 -3.893 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.510 -0.212 -6.451 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.709 0.256 -7.398 1.00 0.91 H new ATOM 0 HD12 LEU A 27 0.013 1.689 -6.606 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.287 0.753 -5.790 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.166 -2.009 -6.575 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.719 -1.601 -4.933 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.929 -2.222 -5.188 1.00 1.05 H new ATOM 439 N CYS A 28 -2.647 0.995 -2.286 1.00 0.25 N ATOM 440 CA CYS A 28 -3.521 1.050 -1.123 1.00 0.23 C ATOM 441 C CYS A 28 -3.029 2.082 -0.125 1.00 0.22 C ATOM 442 O CYS A 28 -1.826 2.277 0.045 1.00 0.22 O ATOM 443 CB CYS A 28 -3.578 -0.330 -0.463 1.00 0.25 C ATOM 444 SG CYS A 28 -3.763 -1.703 -1.647 1.00 0.50 S ATOM 0 H CYS A 28 -1.872 0.336 -2.212 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.519 1.342 -1.449 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -2.668 -0.483 0.117 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.412 -0.353 0.239 1.00 0.25 H new ATOM 449 N LYS A 29 -3.972 2.728 0.546 1.00 0.24 N ATOM 450 CA LYS A 29 -3.645 3.728 1.545 1.00 0.27 C ATOM 451 C LYS A 29 -3.326 3.084 2.884 1.00 0.27 C ATOM 452 O LYS A 29 -2.245 3.258 3.438 1.00 0.30 O ATOM 453 CB LYS A 29 -4.799 4.719 1.700 1.00 0.33 C ATOM 454 CG LYS A 29 -5.036 5.572 0.463 1.00 0.31 C ATOM 455 CD LYS A 29 -4.923 7.056 0.775 1.00 0.81 C ATOM 456 CE LYS A 29 -4.242 7.812 -0.354 1.00 0.97 C ATOM 457 NZ LYS A 29 -4.662 9.239 -0.400 1.00 1.30 N ATOM 0 H LYS A 29 -4.972 2.575 0.414 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.758 4.263 1.207 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.711 4.169 1.933 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.595 5.372 2.549 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.312 5.306 -0.307 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -6.025 5.359 0.058 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.917 7.470 0.944 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -4.360 7.193 1.698 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -3.161 7.756 -0.228 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -4.477 7.334 -1.305 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -4.175 9.719 -1.184 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -5.690 9.294 -0.546 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -4.415 9.703 0.497 1.00 1.30 H new ATOM 471 N LYS A 30 -4.301 2.355 3.407 1.00 0.27 N ATOM 472 CA LYS A 30 -4.161 1.696 4.697 1.00 0.31 C ATOM 473 C LYS A 30 -3.462 0.346 4.607 1.00 0.29 C ATOM 474 O LYS A 30 -2.479 0.100 5.303 1.00 0.31 O ATOM 475 CB LYS A 30 -5.531 1.512 5.345 1.00 0.36 C ATOM 476 CG LYS A 30 -5.475 0.714 6.634 1.00 0.46 C ATOM 477 CD LYS A 30 -5.014 1.575 7.795 1.00 0.57 C ATOM 478 CE LYS A 30 -5.441 0.988 9.131 1.00 1.03 C ATOM 479 NZ LYS A 30 -4.470 1.309 10.214 1.00 1.66 N ATOM 0 H LYS A 30 -5.203 2.204 2.955 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.534 2.346 5.308 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.965 2.491 5.549 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.195 1.009 4.642 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.460 0.302 6.852 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.796 -0.130 6.512 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -3.929 1.671 7.769 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.425 2.579 7.690 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.425 1.373 9.399 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -5.537 -0.094 9.038 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -4.797 0.891 11.108 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -3.537 0.919 9.970 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -4.397 2.341 10.320 1.00 1.66 H new ATOM 493 N THR A 31 -4.013 -0.546 3.794 1.00 0.28 N ATOM 494 CA THR A 31 -3.477 -1.897 3.664 1.00 0.32 C ATOM 495 C THR A 31 -1.959 -1.913 3.519 1.00 0.30 C ATOM 496 O THR A 31 -1.296 -2.848 3.969 1.00 0.37 O ATOM 497 CB THR A 31 -4.116 -2.609 2.480 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.528 -2.627 2.603 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.646 -4.035 2.342 1.00 0.54 C ATOM 0 H THR A 31 -4.831 -0.359 3.214 1.00 0.28 H new ATOM 0 HA THR A 31 -3.722 -2.424 4.586 1.00 0.32 H new ATOM 0 HB THR A 31 -3.813 -2.048 1.596 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.897 -3.335 2.034 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.132 -4.497 1.483 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.566 -4.050 2.199 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.900 -4.591 3.245 1.00 0.54 H new ATOM 507 N CYS A 32 -1.415 -0.888 2.888 1.00 0.24 N ATOM 508 CA CYS A 32 0.033 -0.810 2.688 1.00 0.26 C ATOM 509 C CYS A 32 0.752 -0.398 3.973 1.00 0.24 C ATOM 510 O CYS A 32 1.966 -0.559 4.091 1.00 0.26 O ATOM 511 CB CYS A 32 0.374 0.165 1.557 1.00 0.31 C ATOM 512 SG CYS A 32 2.158 0.491 1.369 1.00 0.89 S ATOM 0 H CYS A 32 -1.942 -0.102 2.506 1.00 0.24 H new ATOM 0 HA CYS A 32 0.379 -1.805 2.409 1.00 0.26 H new ATOM 0 HB2 CYS A 32 -0.013 -0.234 0.619 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.140 1.109 1.738 1.00 0.31 H new ATOM 517 N GLY A 33 -0.002 0.121 4.936 1.00 0.24 N ATOM 518 CA GLY A 33 0.586 0.532 6.199 1.00 0.29 C ATOM 519 C GLY A 33 1.065 1.972 6.196 1.00 0.35 C ATOM 520 O GLY A 33 2.179 2.260 6.634 1.00 0.46 O ATOM 0 H GLY A 33 -1.009 0.265 4.865 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.149 0.402 6.994 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.426 -0.123 6.431 1.00 0.29 H new ATOM 524 N THR A 34 0.224 2.881 5.711 1.00 0.34 N ATOM 525 CA THR A 34 0.580 4.298 5.669 1.00 0.44 C ATOM 526 C THR A 34 -0.601 5.185 6.057 1.00 0.52 C ATOM 527 O THR A 34 -0.414 6.267 6.614 1.00 0.68 O ATOM 528 CB THR A 34 1.094 4.689 4.281 1.00 0.51 C ATOM 529 OG1 THR A 34 1.376 6.075 4.224 1.00 1.06 O ATOM 530 CG2 THR A 34 0.129 4.373 3.161 1.00 0.54 C ATOM 0 H THR A 34 -0.703 2.665 5.344 1.00 0.34 H new ATOM 0 HA THR A 34 1.376 4.454 6.398 1.00 0.44 H new ATOM 0 HB THR A 34 1.994 4.091 4.135 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.705 6.305 3.330 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.564 4.679 2.209 1.00 0.54 H new ATOM 0 HG22 THR A 34 -0.068 3.301 3.142 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.805 4.911 3.323 1.00 0.54 H new ATOM 538 N CYS A 35 -1.816 4.729 5.762 1.00 0.49 N ATOM 539 CA CYS A 35 -3.019 5.494 6.087 1.00 0.62 C ATOM 540 C CYS A 35 -3.002 5.953 7.542 1.00 0.95 C ATOM 541 O CYS A 35 -2.540 7.085 7.799 1.00 1.71 O ATOM 542 CB CYS A 35 -4.272 4.658 5.824 1.00 1.04 C ATOM 543 SG CYS A 35 -5.834 5.541 6.142 1.00 1.59 S ATOM 544 OXT CYS A 35 -3.450 5.177 8.412 1.00 1.64 O ATOM 0 H CYS A 35 -1.994 3.837 5.300 1.00 0.49 H new ATOM 0 HA CYS A 35 -3.036 6.375 5.446 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -4.261 4.323 4.787 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.238 3.765 6.448 1.00 1.04 H new TER 549 CYS A 35