USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 CYS SG : rot -132:sc= 0.616 USER MOD Set 1.2: A 33 CYS SG : rot 49:sc= 0.335 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.889 K(o=2.1,f=-2.9!) USER MOD Set 1.4: A 43 CYS SG : rot 8:sc= 1.99 USER MOD Single : A 28 GLN : amide:sc= 1.15 K(o=1.2,f=-7.3!) USER MOD Single : A 32 LYS NZ :NH3+ 178:sc= 2.32 (180deg=2.28) USER MOD Single : A 35 LYS NZ :NH3+ -120:sc= 0.113 (180deg=-0.137) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -157:sc= 1.1 (180deg=0.763) USER MOD Single : A 47 GLN : amide:sc= -0.018 K(o=-0.018,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -8.453 1.325 2.497 1.00 0.00 N ATOM 28 CA ALA A 24 -8.046 2.704 2.187 1.00 0.00 C ATOM 29 C ALA A 24 -6.683 3.057 2.833 1.00 0.00 C ATOM 30 O ALA A 24 -6.575 3.016 4.064 1.00 0.00 O ATOM 31 CB ALA A 24 -9.145 3.652 2.695 1.00 0.00 C ATOM 0 HA ALA A 24 -7.921 2.809 1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.866 4.683 2.476 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.086 3.418 2.198 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.263 3.529 3.772 1.00 0.00 H new ATOM 37 N PRO A 25 -5.644 3.436 2.060 1.00 0.00 N ATOM 38 CA PRO A 25 -4.306 3.720 2.599 1.00 0.00 C ATOM 39 C PRO A 25 -4.224 5.024 3.409 1.00 0.00 C ATOM 40 O PRO A 25 -3.341 5.164 4.258 1.00 0.00 O ATOM 41 CB PRO A 25 -3.384 3.754 1.375 1.00 0.00 C ATOM 42 CG PRO A 25 -4.303 4.209 0.243 1.00 0.00 C ATOM 43 CD PRO A 25 -5.636 3.559 0.606 1.00 0.00 C ATOM 0 HA PRO A 25 -4.018 2.955 3.320 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.553 4.445 1.519 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.952 2.774 1.171 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.382 5.295 0.198 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.942 3.875 -0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.473 4.167 0.262 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.735 2.583 0.132 1.00 0.00 H new ATOM 51 N ARG A 26 -5.168 5.958 3.213 1.00 0.00 N ATOM 52 CA ARG A 26 -5.244 7.280 3.878 1.00 0.00 C ATOM 53 C ARG A 26 -5.417 7.263 5.410 1.00 0.00 C ATOM 54 O ARG A 26 -5.495 8.329 6.022 1.00 0.00 O ATOM 55 CB ARG A 26 -6.331 8.134 3.189 1.00 0.00 C ATOM 56 CG ARG A 26 -7.779 7.667 3.468 1.00 0.00 C ATOM 57 CD ARG A 26 -8.666 8.772 4.063 1.00 0.00 C ATOM 58 NE ARG A 26 -8.160 9.246 5.369 1.00 0.00 N ATOM 59 CZ ARG A 26 -8.785 10.005 6.249 1.00 0.00 C ATOM 60 NH1 ARG A 26 -9.998 10.441 6.058 1.00 0.00 N ATOM 61 NH2 ARG A 26 -8.182 10.342 7.352 1.00 0.00 N ATOM 0 H ARG A 26 -5.936 5.811 2.558 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.260 7.731 3.751 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.226 9.168 3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.159 8.121 2.113 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.225 7.312 2.539 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.755 6.820 4.154 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.716 9.610 3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.682 8.396 4.183 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.216 8.951 5.619 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.499 10.197 5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.447 11.026 6.763 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.231 10.020 7.532 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.660 10.929 8.036 1.00 0.00 H new ATOM 75 N ARG A 27 -5.500 6.078 6.027 1.00 0.00 N ATOM 76 CA ARG A 27 -5.597 5.853 7.488 1.00 0.00 C ATOM 77 C ARG A 27 -4.379 5.118 8.077 1.00 0.00 C ATOM 78 O ARG A 27 -4.368 4.788 9.262 1.00 0.00 O ATOM 79 CB ARG A 27 -6.931 5.132 7.780 1.00 0.00 C ATOM 80 CG ARG A 27 -6.888 3.610 7.528 1.00 0.00 C ATOM 81 CD ARG A 27 -8.301 3.033 7.374 1.00 0.00 C ATOM 82 NE ARG A 27 -8.348 1.572 7.590 1.00 0.00 N ATOM 83 CZ ARG A 27 -7.946 0.607 6.781 1.00 0.00 C ATOM 84 NH1 ARG A 27 -7.319 0.839 5.667 1.00 0.00 N ATOM 85 NH2 ARG A 27 -8.177 -0.634 7.084 1.00 0.00 N ATOM 0 H ARG A 27 -5.502 5.203 5.502 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.588 6.819 7.993 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.209 5.311 8.819 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.713 5.571 7.160 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.308 3.404 6.628 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.379 3.116 8.355 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.968 3.523 8.084 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.675 3.261 6.376 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.742 1.268 8.480 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.118 1.798 5.385 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.028 0.062 5.074 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.669 -0.865 7.947 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.866 -1.378 6.459 1.00 0.00 H new ATOM 99 N GLN A 28 -3.381 4.827 7.237 1.00 0.00 N ATOM 100 CA GLN A 28 -2.319 3.844 7.491 1.00 0.00 C ATOM 101 C GLN A 28 -0.950 4.258 6.913 1.00 0.00 C ATOM 102 O GLN A 28 0.087 3.804 7.398 1.00 0.00 O ATOM 103 CB GLN A 28 -2.782 2.531 6.834 1.00 0.00 C ATOM 104 CG GLN A 28 -2.009 1.274 7.269 1.00 0.00 C ATOM 105 CD GLN A 28 -2.196 0.148 6.262 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.240 -0.358 5.692 1.00 0.00 O ATOM 107 NE2 GLN A 28 -3.416 -0.266 5.997 1.00 0.00 N ATOM 0 H GLN A 28 -3.285 5.284 6.330 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.169 3.751 8.567 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.839 2.384 7.058 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.697 2.635 5.752 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.949 1.509 7.366 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.355 0.951 8.251 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.213 0.157 6.473 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.565 -1.010 5.315 1.00 0.00 H new ATOM 116 N GLY A 29 -0.926 5.079 5.855 1.00 0.00 N ATOM 117 CA GLY A 29 0.289 5.398 5.094 1.00 0.00 C ATOM 118 C GLY A 29 0.976 4.164 4.491 1.00 0.00 C ATOM 119 O GLY A 29 2.198 4.160 4.354 1.00 0.00 O ATOM 0 H GLY A 29 -1.760 5.546 5.499 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.034 6.090 4.292 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.993 5.913 5.748 1.00 0.00 H new ATOM 123 N CYS A 30 0.198 3.114 4.188 1.00 0.00 N ATOM 124 CA CYS A 30 0.628 1.766 3.799 1.00 0.00 C ATOM 125 C CYS A 30 1.587 1.040 4.779 1.00 0.00 C ATOM 126 O CYS A 30 2.239 0.069 4.387 1.00 0.00 O ATOM 127 CB CYS A 30 1.160 1.799 2.354 1.00 0.00 C ATOM 128 SG CYS A 30 -0.204 1.938 1.174 1.00 0.00 S ATOM 0 H CYS A 30 -0.819 3.192 4.210 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.262 1.139 3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.841 2.641 2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.732 0.894 2.151 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.052 1.058 0.229 1.00 0.00 H new ATOM 133 N TRP A 31 1.719 1.473 6.038 1.00 0.00 N ATOM 134 CA TRP A 31 2.727 0.917 6.957 1.00 0.00 C ATOM 135 C TRP A 31 2.574 -0.592 7.259 1.00 0.00 C ATOM 136 O TRP A 31 3.572 -1.273 7.506 1.00 0.00 O ATOM 137 CB TRP A 31 2.780 1.752 8.242 1.00 0.00 C ATOM 138 CG TRP A 31 4.029 1.539 9.043 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.108 0.925 10.246 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.403 1.884 8.680 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.430 0.862 10.648 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.274 1.423 9.714 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.005 2.530 7.576 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.667 1.580 9.649 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.403 2.691 7.498 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.234 2.216 8.530 1.00 0.00 C ATOM 0 H TRP A 31 1.141 2.207 6.447 1.00 0.00 H new ATOM 0 HA TRP A 31 3.681 0.986 6.435 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.700 2.808 7.983 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.916 1.508 8.860 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.268 0.543 10.806 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.742 0.451 11.528 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.382 2.907 6.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.296 1.217 10.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.839 3.182 6.641 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.305 2.340 8.463 1.00 0.00 H new ATOM 157 N LYS A 32 1.350 -1.137 7.172 1.00 0.00 N ATOM 158 CA LYS A 32 1.060 -2.587 7.230 1.00 0.00 C ATOM 159 C LYS A 32 1.072 -3.218 5.831 1.00 0.00 C ATOM 160 O LYS A 32 1.606 -4.313 5.659 1.00 0.00 O ATOM 161 CB LYS A 32 -0.269 -2.783 7.994 1.00 0.00 C ATOM 162 CG LYS A 32 -0.929 -4.181 7.965 1.00 0.00 C ATOM 163 CD LYS A 32 -1.665 -4.601 6.674 1.00 0.00 C ATOM 164 CE LYS A 32 -2.576 -3.502 6.108 1.00 0.00 C ATOM 165 NZ LYS A 32 -3.189 -3.899 4.818 1.00 0.00 N ATOM 0 H LYS A 32 0.510 -0.570 7.056 1.00 0.00 H new ATOM 0 HA LYS A 32 1.843 -3.114 7.775 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.096 -2.518 9.037 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.989 -2.067 7.599 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.155 -4.922 8.166 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.641 -4.233 8.789 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.930 -4.878 5.919 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.263 -5.489 6.878 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.362 -3.276 6.829 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.998 -2.588 5.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.822 -3.143 4.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.441 -4.057 4.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.734 -4.775 4.948 1.00 0.00 H new ATOM 179 N CYS A 33 0.510 -2.519 4.841 1.00 0.00 N ATOM 180 CA CYS A 33 0.436 -2.906 3.432 1.00 0.00 C ATOM 181 C CYS A 33 1.813 -3.263 2.824 1.00 0.00 C ATOM 182 O CYS A 33 1.969 -4.317 2.200 1.00 0.00 O ATOM 183 CB CYS A 33 -0.233 -1.720 2.730 1.00 0.00 C ATOM 184 SG CYS A 33 -0.223 -1.918 0.940 1.00 0.00 S ATOM 0 H CYS A 33 0.069 -1.615 5.013 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.137 -3.824 3.305 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.261 -1.622 3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.285 -0.799 2.998 1.00 0.00 H new ATOM 0 HG CYS A 33 -0.656 -3.105 0.632 1.00 0.00 H new ATOM 189 N GLY A 34 2.820 -2.412 3.051 1.00 0.00 N ATOM 190 CA GLY A 34 4.206 -2.657 2.631 1.00 0.00 C ATOM 191 C GLY A 34 5.094 -1.424 2.436 1.00 0.00 C ATOM 192 O GLY A 34 6.115 -1.539 1.761 1.00 0.00 O ATOM 0 H GLY A 34 2.695 -1.524 3.537 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.677 -3.302 3.373 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.184 -3.212 1.693 1.00 0.00 H new ATOM 196 N LYS A 35 4.748 -0.245 2.979 1.00 0.00 N ATOM 197 CA LYS A 35 5.474 1.037 2.802 1.00 0.00 C ATOM 198 C LYS A 35 6.994 0.968 3.030 1.00 0.00 C ATOM 199 O LYS A 35 7.742 1.746 2.440 1.00 0.00 O ATOM 200 CB LYS A 35 4.836 2.075 3.739 1.00 0.00 C ATOM 201 CG LYS A 35 5.319 3.526 3.587 1.00 0.00 C ATOM 202 CD LYS A 35 4.961 4.121 2.214 1.00 0.00 C ATOM 203 CE LYS A 35 5.171 5.641 2.172 1.00 0.00 C ATOM 204 NZ LYS A 35 4.175 6.362 3.009 1.00 0.00 N ATOM 0 H LYS A 35 3.926 -0.148 3.576 1.00 0.00 H new ATOM 0 HA LYS A 35 5.374 1.316 1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.757 2.057 3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.016 1.762 4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.876 4.138 4.372 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.399 3.563 3.726 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.572 3.649 1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.921 3.892 1.980 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.177 5.878 2.519 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.099 5.989 1.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.625 7.012 2.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.534 5.675 3.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.669 6.904 3.746 1.00 0.00 H new ATOM 218 N THR A 36 7.450 0.010 3.836 1.00 0.00 N ATOM 219 CA THR A 36 8.865 -0.336 4.063 1.00 0.00 C ATOM 220 C THR A 36 9.654 -0.703 2.791 1.00 0.00 C ATOM 221 O THR A 36 10.885 -0.635 2.810 1.00 0.00 O ATOM 222 CB THR A 36 8.969 -1.489 5.076 1.00 0.00 C ATOM 223 OG1 THR A 36 8.191 -2.586 4.638 1.00 0.00 O ATOM 224 CG2 THR A 36 8.451 -1.086 6.460 1.00 0.00 C ATOM 0 H THR A 36 6.817 -0.578 4.378 1.00 0.00 H new ATOM 0 HA THR A 36 9.324 0.573 4.450 1.00 0.00 H new ATOM 0 HB THR A 36 10.025 -1.751 5.147 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.263 -3.317 5.286 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.543 -1.930 7.143 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.037 -0.248 6.838 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.404 -0.793 6.385 1.00 0.00 H new ATOM 232 N GLY A 37 8.988 -1.044 1.675 1.00 0.00 N ATOM 233 CA GLY A 37 9.648 -1.279 0.378 1.00 0.00 C ATOM 234 C GLY A 37 8.755 -1.477 -0.864 1.00 0.00 C ATOM 235 O GLY A 37 9.294 -1.609 -1.966 1.00 0.00 O ATOM 0 H GLY A 37 7.976 -1.165 1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.310 -0.435 0.182 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.279 -2.162 0.480 1.00 0.00 H new ATOM 239 N HIS A 38 7.424 -1.522 -0.733 1.00 0.00 N ATOM 240 CA HIS A 38 6.488 -1.748 -1.848 1.00 0.00 C ATOM 241 C HIS A 38 6.366 -0.557 -2.821 1.00 0.00 C ATOM 242 O HIS A 38 6.856 0.545 -2.554 1.00 0.00 O ATOM 243 CB HIS A 38 5.111 -2.177 -1.297 1.00 0.00 C ATOM 244 CG HIS A 38 4.163 -1.089 -0.827 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.383 0.272 -0.762 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.861 -1.291 -0.462 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.236 0.869 -0.396 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.270 -0.048 -0.199 1.00 0.00 N ATOM 0 H HIS A 38 6.956 -1.401 0.165 1.00 0.00 H new ATOM 0 HA HIS A 38 6.906 -2.555 -2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.604 -2.750 -2.074 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.282 -2.855 -0.461 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.266 0.744 -0.958 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.369 -2.250 -0.389 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.107 1.935 -0.277 1.00 0.00 H new ATOM 256 N VAL A 39 5.610 -0.755 -3.907 1.00 0.00 N ATOM 257 CA VAL A 39 5.253 0.265 -4.913 1.00 0.00 C ATOM 258 C VAL A 39 3.748 0.179 -5.202 1.00 0.00 C ATOM 259 O VAL A 39 3.149 -0.894 -5.088 1.00 0.00 O ATOM 260 CB VAL A 39 6.091 0.068 -6.202 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.851 1.175 -7.240 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.600 0.059 -5.913 1.00 0.00 C ATOM 0 H VAL A 39 5.211 -1.668 -4.123 1.00 0.00 H new ATOM 0 HA VAL A 39 5.478 1.259 -4.528 1.00 0.00 H new ATOM 0 HB VAL A 39 5.765 -0.895 -6.596 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.463 0.986 -8.122 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.799 1.185 -7.524 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.120 2.140 -6.811 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.148 -0.082 -6.845 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.890 1.008 -5.461 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.834 -0.756 -5.228 1.00 0.00 H new ATOM 272 N MET A 40 3.123 1.291 -5.603 1.00 0.00 N ATOM 273 CA MET A 40 1.683 1.403 -5.904 1.00 0.00 C ATOM 274 C MET A 40 1.177 0.356 -6.916 1.00 0.00 C ATOM 275 O MET A 40 0.039 -0.109 -6.813 1.00 0.00 O ATOM 276 CB MET A 40 1.354 2.822 -6.405 1.00 0.00 C ATOM 277 CG MET A 40 1.690 3.936 -5.401 1.00 0.00 C ATOM 278 SD MET A 40 3.446 4.396 -5.282 1.00 0.00 S ATOM 279 CE MET A 40 3.336 5.698 -4.025 1.00 0.00 C ATOM 0 H MET A 40 3.620 2.172 -5.733 1.00 0.00 H new ATOM 0 HA MET A 40 1.161 1.203 -4.968 1.00 0.00 H new ATOM 0 HB2 MET A 40 1.900 3.005 -7.330 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.292 2.873 -6.646 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.119 4.825 -5.670 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.349 3.624 -4.414 1.00 0.00 H new ATOM 0 HE1 MET A 40 4.331 6.097 -3.826 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.690 6.498 -4.386 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.921 5.283 -3.106 1.00 0.00 H new ATOM 289 N ALA A 41 2.035 -0.072 -7.848 1.00 0.00 N ATOM 290 CA ALA A 41 1.783 -1.148 -8.814 1.00 0.00 C ATOM 291 C ALA A 41 1.525 -2.541 -8.187 1.00 0.00 C ATOM 292 O ALA A 41 0.986 -3.423 -8.861 1.00 0.00 O ATOM 293 CB ALA A 41 2.981 -1.193 -9.774 1.00 0.00 C ATOM 0 H ALA A 41 2.963 0.338 -7.955 1.00 0.00 H new ATOM 0 HA ALA A 41 0.853 -0.917 -9.333 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.829 -1.984 -10.509 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.074 -0.235 -10.286 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.892 -1.392 -9.210 1.00 0.00 H new ATOM 299 N LYS A 42 1.873 -2.736 -6.904 1.00 0.00 N ATOM 300 CA LYS A 42 1.687 -3.985 -6.138 1.00 0.00 C ATOM 301 C LYS A 42 0.827 -3.802 -4.882 1.00 0.00 C ATOM 302 O LYS A 42 0.114 -4.741 -4.529 1.00 0.00 O ATOM 303 CB LYS A 42 3.080 -4.561 -5.797 1.00 0.00 C ATOM 304 CG LYS A 42 3.054 -5.894 -5.024 1.00 0.00 C ATOM 305 CD LYS A 42 2.529 -7.085 -5.850 1.00 0.00 C ATOM 306 CE LYS A 42 1.690 -8.051 -5.001 1.00 0.00 C ATOM 307 NZ LYS A 42 0.288 -7.577 -4.843 1.00 0.00 N ATOM 0 H LYS A 42 2.309 -2.000 -6.348 1.00 0.00 H new ATOM 0 HA LYS A 42 1.132 -4.689 -6.758 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.635 -4.705 -6.724 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.628 -3.826 -5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.062 -6.121 -4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.431 -5.777 -4.137 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.926 -6.713 -6.678 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.371 -7.623 -6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.690 -9.037 -5.466 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.148 -8.163 -4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.128 -8.003 -3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.280 -6.541 -4.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.269 -7.856 -5.676 1.00 0.00 H new ATOM 321 N CYS A 43 0.887 -2.623 -4.249 1.00 0.00 N ATOM 322 CA CYS A 43 0.195 -2.184 -3.027 1.00 0.00 C ATOM 323 C CYS A 43 -1.030 -3.049 -2.604 1.00 0.00 C ATOM 324 O CYS A 43 -2.139 -2.846 -3.120 1.00 0.00 O ATOM 325 CB CYS A 43 -0.086 -0.682 -3.204 1.00 0.00 C ATOM 326 SG CYS A 43 -0.862 0.043 -1.744 1.00 0.00 S ATOM 0 H CYS A 43 1.480 -1.878 -4.615 1.00 0.00 H new ATOM 0 HA CYS A 43 0.836 -2.342 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.849 -0.161 -3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.733 -0.535 -4.069 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.863 -0.826 -0.777 1.00 0.00 H new ATOM 331 N PRO A 44 -0.832 -4.058 -1.723 1.00 0.00 N ATOM 332 CA PRO A 44 -1.876 -4.964 -1.232 1.00 0.00 C ATOM 333 C PRO A 44 -3.109 -4.329 -0.568 1.00 0.00 C ATOM 334 O PRO A 44 -4.144 -4.991 -0.485 1.00 0.00 O ATOM 335 CB PRO A 44 -1.172 -5.904 -0.247 1.00 0.00 C ATOM 336 CG PRO A 44 0.253 -5.968 -0.779 1.00 0.00 C ATOM 337 CD PRO A 44 0.476 -4.549 -1.289 1.00 0.00 C ATOM 0 HA PRO A 44 -2.310 -5.455 -2.103 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.204 -5.516 0.771 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.639 -6.889 -0.228 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.966 -6.236 0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.357 -6.706 -1.574 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.889 -3.914 -0.505 1.00 0.00 H new ATOM 0 HD3 PRO A 44 1.188 -4.540 -2.114 1.00 0.00 H new ATOM 345 N GLU A 45 -3.053 -3.072 -0.106 1.00 0.00 N ATOM 346 CA GLU A 45 -4.161 -2.362 0.570 1.00 0.00 C ATOM 347 C GLU A 45 -5.479 -2.322 -0.232 1.00 0.00 C ATOM 348 O GLU A 45 -6.546 -2.114 0.350 1.00 0.00 O ATOM 349 CB GLU A 45 -3.698 -0.944 0.961 1.00 0.00 C ATOM 350 CG GLU A 45 -4.657 -0.126 1.842 1.00 0.00 C ATOM 351 CD GLU A 45 -5.090 -0.829 3.137 1.00 0.00 C ATOM 352 OE1 GLU A 45 -6.228 -0.563 3.591 1.00 0.00 O ATOM 353 OE2 GLU A 45 -4.317 -1.633 3.712 1.00 0.00 O ATOM 0 H GLU A 45 -2.213 -2.500 -0.192 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.402 -2.937 1.464 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.744 -1.028 1.482 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.512 -0.382 0.046 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.177 0.818 2.099 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.546 0.116 1.261 1.00 0.00 H new ATOM 360 N ARG A 46 -5.434 -2.614 -1.539 1.00 0.00 N ATOM 361 CA ARG A 46 -6.594 -2.942 -2.388 1.00 0.00 C ATOM 362 C ARG A 46 -7.563 -3.949 -1.746 1.00 0.00 C ATOM 363 O ARG A 46 -8.777 -3.772 -1.860 1.00 0.00 O ATOM 364 CB ARG A 46 -6.083 -3.496 -3.731 1.00 0.00 C ATOM 365 CG ARG A 46 -5.364 -2.446 -4.593 1.00 0.00 C ATOM 366 CD ARG A 46 -4.721 -3.126 -5.809 1.00 0.00 C ATOM 367 NE ARG A 46 -4.179 -2.146 -6.770 1.00 0.00 N ATOM 368 CZ ARG A 46 -2.975 -1.599 -6.766 1.00 0.00 C ATOM 369 NH1 ARG A 46 -2.098 -1.808 -5.831 1.00 0.00 N ATOM 370 NH2 ARG A 46 -2.603 -0.801 -7.721 1.00 0.00 N ATOM 0 H ARG A 46 -4.555 -2.630 -2.057 1.00 0.00 H new ATOM 0 HA ARG A 46 -7.161 -2.022 -2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.401 -4.324 -3.538 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.925 -3.901 -4.292 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.072 -1.685 -4.922 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.601 -1.938 -4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.921 -3.786 -5.474 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.461 -3.751 -6.308 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.804 -1.858 -7.523 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.324 -2.421 -5.048 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.184 -1.359 -5.880 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.243 -0.589 -8.487 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.671 -0.386 -7.705 1.00 0.00 H new ATOM 384 N GLN A 47 -7.045 -4.975 -1.059 1.00 0.00 N ATOM 385 CA GLN A 47 -7.840 -6.037 -0.408 1.00 0.00 C ATOM 386 C GLN A 47 -7.276 -6.565 0.927 1.00 0.00 C ATOM 387 O GLN A 47 -8.036 -7.133 1.712 1.00 0.00 O ATOM 388 CB GLN A 47 -8.011 -7.233 -1.372 1.00 0.00 C ATOM 389 CG GLN A 47 -8.997 -7.023 -2.536 1.00 0.00 C ATOM 390 CD GLN A 47 -10.472 -6.953 -2.124 1.00 0.00 C ATOM 391 OE1 GLN A 47 -10.848 -6.780 -0.969 1.00 0.00 O ATOM 392 NE2 GLN A 47 -11.385 -7.101 -3.060 1.00 0.00 N ATOM 0 H GLN A 47 -6.040 -5.097 -0.935 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.791 -5.560 -0.170 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.035 -7.481 -1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.340 -8.097 -0.794 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.735 -6.100 -3.054 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.872 -7.836 -3.251 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.103 -7.246 -4.029 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -12.375 -7.070 -2.816 1.00 0.00 H new ATOM 401 N ALA A 48 -5.985 -6.383 1.226 1.00 0.00 N ATOM 402 CA ALA A 48 -5.296 -6.951 2.398 1.00 0.00 C ATOM 403 C ALA A 48 -5.606 -6.252 3.749 1.00 0.00 C ATOM 404 O ALA A 48 -4.769 -6.241 4.659 1.00 0.00 O ATOM 405 CB ALA A 48 -3.791 -6.963 2.085 1.00 0.00 C ATOM 0 H ALA A 48 -5.368 -5.819 0.642 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.676 -7.960 2.555 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -3.246 -7.378 2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.608 -7.574 1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.450 -5.945 1.898 1.00 0.00 H new ATOM 411 N GLY A 49 -6.766 -5.599 3.875 1.00 0.00 N ATOM 412 CA GLY A 49 -7.234 -4.874 5.067 1.00 0.00 C ATOM 413 C GLY A 49 -8.266 -3.816 4.716 1.00 0.00 C ATOM 414 O GLY A 49 -8.176 -2.702 5.266 1.00 0.00 O ATOM 415 OXT GLY A 49 -9.104 -4.072 3.822 1.00 0.00 O ATOM 0 H GLY A 49 -7.440 -5.558 3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.665 -5.581 5.776 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.385 -4.403 5.562 1.00 0.00 H new