USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 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 -104:sc= 0.756 USER MOD Set 1.2: A 33 CYS SG : rot -165:sc= 0.477 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.669 K(o=2.3,f=-1.5) USER MOD Set 1.4: A 43 CYS SG : rot 34:sc= 1.75 USER MOD Set 2.1: A 28 GLN : amide:sc= 1.45 K(o=2.4,f=-3.5) USER MOD Set 2.2: A 32 LYS NZ :NH3+ 170:sc= 1 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 148:sc= 1 (180deg=0.238) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 172:sc= 0 (180deg=-0.0548) USER MOD Single : A 42 LYS NZ :NH3+ -176:sc= 0.97 (180deg=0.956) USER MOD Single : A 47 GLN : amide:sc= -0.668 K(o=-0.67,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -7.921 2.050 1.523 1.00 0.00 N ATOM 28 CA ALA A 24 -7.358 3.335 1.100 1.00 0.00 C ATOM 29 C ALA A 24 -6.042 3.596 1.862 1.00 0.00 C ATOM 30 O ALA A 24 -6.035 3.432 3.085 1.00 0.00 O ATOM 31 CB ALA A 24 -8.364 4.455 1.418 1.00 0.00 C ATOM 0 HA ALA A 24 -7.158 3.313 0.029 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.951 5.414 1.106 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.296 4.270 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.559 4.476 2.490 1.00 0.00 H new ATOM 37 N PRO A 25 -4.953 4.065 1.215 1.00 0.00 N ATOM 38 CA PRO A 25 -3.701 4.436 1.892 1.00 0.00 C ATOM 39 C PRO A 25 -3.887 5.304 3.149 1.00 0.00 C ATOM 40 O PRO A 25 -3.213 5.092 4.157 1.00 0.00 O ATOM 41 CB PRO A 25 -2.867 5.150 0.823 1.00 0.00 C ATOM 42 CG PRO A 25 -3.325 4.484 -0.472 1.00 0.00 C ATOM 43 CD PRO A 25 -4.813 4.239 -0.225 1.00 0.00 C ATOM 0 HA PRO A 25 -3.211 3.544 2.283 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.057 6.223 0.814 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.798 5.016 0.989 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.160 5.127 -1.337 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.788 3.554 -0.659 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.411 5.079 -0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.158 3.355 -0.761 1.00 0.00 H new ATOM 51 N ARG A 26 -4.869 6.217 3.130 1.00 0.00 N ATOM 52 CA ARG A 26 -5.283 7.086 4.249 1.00 0.00 C ATOM 53 C ARG A 26 -5.544 6.349 5.573 1.00 0.00 C ATOM 54 O ARG A 26 -5.246 6.911 6.628 1.00 0.00 O ATOM 55 CB ARG A 26 -6.523 7.878 3.782 1.00 0.00 C ATOM 56 CG ARG A 26 -7.139 8.887 4.771 1.00 0.00 C ATOM 57 CD ARG A 26 -6.236 10.072 5.144 1.00 0.00 C ATOM 58 NE ARG A 26 -5.252 9.722 6.186 1.00 0.00 N ATOM 59 CZ ARG A 26 -4.380 10.526 6.765 1.00 0.00 C ATOM 60 NH1 ARG A 26 -4.285 11.789 6.454 1.00 0.00 N ATOM 61 NH2 ARG A 26 -3.578 10.062 7.679 1.00 0.00 N ATOM 0 H ARG A 26 -5.427 6.380 2.292 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.453 7.751 4.488 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.254 8.418 2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.297 7.160 3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.062 9.276 4.341 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.411 8.357 5.684 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.711 10.420 4.254 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.853 10.900 5.494 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.245 8.749 6.493 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.897 12.186 5.741 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.598 12.380 6.923 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.624 9.079 7.947 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.903 10.682 8.128 1.00 0.00 H new ATOM 75 N ARG A 27 -6.076 5.118 5.550 1.00 0.00 N ATOM 76 CA ARG A 27 -6.474 4.367 6.766 1.00 0.00 C ATOM 77 C ARG A 27 -5.333 3.600 7.453 1.00 0.00 C ATOM 78 O ARG A 27 -5.524 3.097 8.560 1.00 0.00 O ATOM 79 CB ARG A 27 -7.676 3.450 6.447 1.00 0.00 C ATOM 80 CG ARG A 27 -7.331 2.160 5.677 1.00 0.00 C ATOM 81 CD ARG A 27 -7.440 0.896 6.542 1.00 0.00 C ATOM 82 NE ARG A 27 -6.944 -0.273 5.796 1.00 0.00 N ATOM 83 CZ ARG A 27 -7.602 -1.324 5.354 1.00 0.00 C ATOM 84 NH1 ARG A 27 -8.850 -1.580 5.618 1.00 0.00 N ATOM 85 NH2 ARG A 27 -6.976 -2.138 4.572 1.00 0.00 N ATOM 0 H ARG A 27 -6.246 4.606 4.685 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.770 5.113 7.503 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.162 3.176 7.383 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.402 4.018 5.865 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.998 2.066 4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.317 2.238 5.284 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.864 1.023 7.459 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.477 0.736 6.836 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.945 -0.267 5.592 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.388 -0.943 6.206 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.290 -2.417 5.237 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.005 -1.955 4.317 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.452 -2.964 4.209 1.00 0.00 H new ATOM 99 N GLN A 28 -4.172 3.486 6.802 1.00 0.00 N ATOM 100 CA GLN A 28 -3.075 2.589 7.207 1.00 0.00 C ATOM 101 C GLN A 28 -1.668 3.186 6.991 1.00 0.00 C ATOM 102 O GLN A 28 -0.677 2.613 7.453 1.00 0.00 O ATOM 103 CB GLN A 28 -3.278 1.270 6.426 1.00 0.00 C ATOM 104 CG GLN A 28 -2.312 0.110 6.729 1.00 0.00 C ATOM 105 CD GLN A 28 -2.292 -0.301 8.198 1.00 0.00 C ATOM 106 OE1 GLN A 28 -3.012 -1.187 8.641 1.00 0.00 O ATOM 107 NE2 GLN A 28 -1.443 0.300 9.003 1.00 0.00 N ATOM 0 H GLN A 28 -3.960 4.023 5.961 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.117 2.422 8.283 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.293 0.920 6.614 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.210 1.495 5.362 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.591 -0.752 6.123 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.305 0.399 6.427 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.838 1.039 8.646 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.390 0.027 9.984 1.00 0.00 H new ATOM 116 N GLY A 29 -1.549 4.312 6.280 1.00 0.00 N ATOM 117 CA GLY A 29 -0.275 4.892 5.838 1.00 0.00 C ATOM 118 C GLY A 29 0.563 3.954 4.960 1.00 0.00 C ATOM 119 O GLY A 29 1.783 4.113 4.911 1.00 0.00 O ATOM 0 H GLY A 29 -2.358 4.861 5.988 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.477 5.809 5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.309 5.172 6.715 1.00 0.00 H new ATOM 123 N CYS A 30 -0.068 2.954 4.329 1.00 0.00 N ATOM 124 CA CYS A 30 0.533 1.768 3.703 1.00 0.00 C ATOM 125 C CYS A 30 1.430 0.892 4.616 1.00 0.00 C ATOM 126 O CYS A 30 2.056 -0.048 4.124 1.00 0.00 O ATOM 127 CB CYS A 30 1.256 2.185 2.406 1.00 0.00 C ATOM 128 SG CYS A 30 0.072 2.651 1.115 1.00 0.00 S ATOM 0 H CYS A 30 -1.084 2.953 4.236 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.298 1.100 3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.922 3.023 2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.878 1.362 2.053 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.014 1.694 0.239 1.00 0.00 H new ATOM 133 N TRP A 31 1.549 1.164 5.921 1.00 0.00 N ATOM 134 CA TRP A 31 2.586 0.544 6.765 1.00 0.00 C ATOM 135 C TRP A 31 2.508 -0.994 6.815 1.00 0.00 C ATOM 136 O TRP A 31 3.518 -1.678 6.629 1.00 0.00 O ATOM 137 CB TRP A 31 2.541 1.147 8.174 1.00 0.00 C ATOM 138 CG TRP A 31 3.702 0.751 9.033 1.00 0.00 C ATOM 139 CD1 TRP A 31 3.659 -0.088 10.094 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.104 1.138 8.889 1.00 0.00 C ATOM 141 NE1 TRP A 31 4.930 -0.246 10.613 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.865 0.481 9.904 1.00 0.00 C ATOM 143 CE3 TRP A 31 5.812 1.973 7.997 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.253 0.642 10.025 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.206 2.141 8.107 1.00 0.00 C ATOM 146 CH2 TRP A 31 7.927 1.478 9.117 1.00 0.00 C ATOM 0 H TRP A 31 0.939 1.811 6.420 1.00 0.00 H new ATOM 0 HA TRP A 31 3.546 0.770 6.301 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.513 2.234 8.094 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.617 0.839 8.663 1.00 0.00 H new ATOM 0 HD1 TRP A 31 2.767 -0.562 10.477 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.150 -0.828 11.421 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.275 2.492 7.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.797 0.131 10.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.725 2.783 7.411 1.00 0.00 H new ATOM 0 HH2 TRP A 31 8.996 1.611 9.195 1.00 0.00 H new ATOM 157 N LYS A 32 1.295 -1.534 6.993 1.00 0.00 N ATOM 158 CA LYS A 32 0.997 -2.978 6.936 1.00 0.00 C ATOM 159 C LYS A 32 1.060 -3.545 5.509 1.00 0.00 C ATOM 160 O LYS A 32 1.523 -4.671 5.318 1.00 0.00 O ATOM 161 CB LYS A 32 -0.397 -3.194 7.549 1.00 0.00 C ATOM 162 CG LYS A 32 -0.805 -4.671 7.697 1.00 0.00 C ATOM 163 CD LYS A 32 -2.232 -4.799 8.255 1.00 0.00 C ATOM 164 CE LYS A 32 -2.323 -4.378 9.730 1.00 0.00 C ATOM 165 NZ LYS A 32 -3.577 -3.634 10.012 1.00 0.00 N ATOM 0 H LYS A 32 0.470 -0.967 7.186 1.00 0.00 H new ATOM 0 HA LYS A 32 1.758 -3.517 7.500 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.426 -2.722 8.531 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.136 -2.686 6.929 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.744 -5.167 6.728 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.105 -5.180 8.360 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.908 -4.183 7.662 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.568 -5.831 8.153 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.274 -5.263 10.365 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.465 -3.755 9.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.686 -3.514 11.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.536 -2.700 9.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.388 -4.166 9.638 1.00 0.00 H new ATOM 179 N CYS A 33 0.589 -2.779 4.521 1.00 0.00 N ATOM 180 CA CYS A 33 0.432 -3.233 3.137 1.00 0.00 C ATOM 181 C CYS A 33 1.776 -3.320 2.375 1.00 0.00 C ATOM 182 O CYS A 33 1.951 -4.192 1.516 1.00 0.00 O ATOM 183 CB CYS A 33 -0.645 -2.358 2.472 1.00 0.00 C ATOM 184 SG CYS A 33 0.031 -0.974 1.523 1.00 0.00 S ATOM 0 H CYS A 33 0.302 -1.811 4.663 1.00 0.00 H new ATOM 0 HA CYS A 33 0.086 -4.266 3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.250 -2.980 1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.311 -1.969 3.242 1.00 0.00 H new ATOM 0 HG CYS A 33 -0.916 -0.121 1.266 1.00 0.00 H new ATOM 189 N GLY A 34 2.755 -2.485 2.746 1.00 0.00 N ATOM 190 CA GLY A 34 4.159 -2.650 2.359 1.00 0.00 C ATOM 191 C GLY A 34 5.037 -1.392 2.310 1.00 0.00 C ATOM 192 O GLY A 34 6.084 -1.454 1.668 1.00 0.00 O ATOM 0 H GLY A 34 2.590 -1.666 3.331 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.618 -3.353 3.054 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.183 -3.115 1.373 1.00 0.00 H new ATOM 196 N LYS A 35 4.671 -0.259 2.934 1.00 0.00 N ATOM 197 CA LYS A 35 5.410 1.033 2.868 1.00 0.00 C ATOM 198 C LYS A 35 6.934 0.920 3.053 1.00 0.00 C ATOM 199 O LYS A 35 7.692 1.690 2.464 1.00 0.00 O ATOM 200 CB LYS A 35 4.854 1.998 3.928 1.00 0.00 C ATOM 201 CG LYS A 35 5.164 3.476 3.637 1.00 0.00 C ATOM 202 CD LYS A 35 5.058 4.317 4.919 1.00 0.00 C ATOM 203 CE LYS A 35 4.916 5.821 4.652 1.00 0.00 C ATOM 204 NZ LYS A 35 3.615 6.144 4.010 1.00 0.00 N ATOM 0 H LYS A 35 3.834 -0.205 3.515 1.00 0.00 H new ATOM 0 HA LYS A 35 5.253 1.404 1.855 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.774 1.868 3.995 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.268 1.733 4.901 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.166 3.567 3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.470 3.857 2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.200 3.976 5.498 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.944 4.146 5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.004 6.367 5.591 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.731 6.156 4.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.302 7.088 4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.726 6.134 2.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.905 5.437 4.289 1.00 0.00 H new ATOM 218 N THR A 36 7.377 -0.059 3.841 1.00 0.00 N ATOM 219 CA THR A 36 8.785 -0.418 4.085 1.00 0.00 C ATOM 220 C THR A 36 9.606 -0.739 2.822 1.00 0.00 C ATOM 221 O THR A 36 10.837 -0.675 2.876 1.00 0.00 O ATOM 222 CB THR A 36 8.861 -1.607 5.060 1.00 0.00 C ATOM 223 OG1 THR A 36 8.099 -2.689 4.560 1.00 0.00 O ATOM 224 CG2 THR A 36 8.302 -1.255 6.442 1.00 0.00 C ATOM 0 H THR A 36 6.733 -0.659 4.357 1.00 0.00 H new ATOM 0 HA THR A 36 9.238 0.477 4.513 1.00 0.00 H new ATOM 0 HB THR A 36 9.915 -1.869 5.153 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.153 -3.443 5.184 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.376 -2.124 7.096 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.875 -0.431 6.867 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.257 -0.960 6.347 1.00 0.00 H new ATOM 232 N GLY A 37 8.970 -1.034 1.677 1.00 0.00 N ATOM 233 CA GLY A 37 9.660 -1.205 0.386 1.00 0.00 C ATOM 234 C GLY A 37 8.794 -1.385 -0.876 1.00 0.00 C ATOM 235 O GLY A 37 9.356 -1.570 -1.960 1.00 0.00 O ATOM 0 H GLY A 37 7.960 -1.161 1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.300 -0.336 0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.315 -2.073 0.469 1.00 0.00 H new ATOM 239 N HIS A 38 7.459 -1.367 -0.780 1.00 0.00 N ATOM 240 CA HIS A 38 6.543 -1.603 -1.907 1.00 0.00 C ATOM 241 C HIS A 38 6.498 -0.463 -2.946 1.00 0.00 C ATOM 242 O HIS A 38 7.011 0.638 -2.728 1.00 0.00 O ATOM 243 CB HIS A 38 5.129 -1.932 -1.377 1.00 0.00 C ATOM 244 CG HIS A 38 4.254 -0.777 -0.924 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.580 0.562 -0.853 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.933 -0.875 -0.571 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.483 1.247 -0.487 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.445 0.412 -0.300 1.00 0.00 N ATOM 0 H HIS A 38 6.974 -1.185 0.099 1.00 0.00 H new ATOM 0 HA HIS A 38 6.944 -2.459 -2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.595 -2.469 -2.161 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.238 -2.619 -0.537 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.498 0.964 -1.046 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.363 -1.790 -0.511 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.441 2.319 -0.361 1.00 0.00 H new ATOM 256 N VAL A 39 5.771 -0.714 -4.038 1.00 0.00 N ATOM 257 CA VAL A 39 5.394 0.249 -5.089 1.00 0.00 C ATOM 258 C VAL A 39 3.876 0.143 -5.309 1.00 0.00 C ATOM 259 O VAL A 39 3.278 -0.891 -5.001 1.00 0.00 O ATOM 260 CB VAL A 39 6.198 -0.034 -6.383 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.886 0.947 -7.522 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.712 0.047 -6.133 1.00 0.00 C ATOM 0 H VAL A 39 5.406 -1.647 -4.228 1.00 0.00 H new ATOM 0 HA VAL A 39 5.634 1.269 -4.790 1.00 0.00 H new ATOM 0 HB VAL A 39 5.895 -1.039 -6.677 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.483 0.691 -8.397 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.828 0.886 -7.775 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.125 1.962 -7.204 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.245 -0.157 -7.061 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.969 1.045 -5.778 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.997 -0.690 -5.382 1.00 0.00 H new ATOM 272 N MET A 40 3.235 1.190 -5.840 1.00 0.00 N ATOM 273 CA MET A 40 1.774 1.259 -6.045 1.00 0.00 C ATOM 274 C MET A 40 1.157 0.058 -6.790 1.00 0.00 C ATOM 275 O MET A 40 0.011 -0.301 -6.524 1.00 0.00 O ATOM 276 CB MET A 40 1.397 2.593 -6.714 1.00 0.00 C ATOM 277 CG MET A 40 1.964 2.765 -8.132 1.00 0.00 C ATOM 278 SD MET A 40 1.506 4.317 -8.958 1.00 0.00 S ATOM 279 CE MET A 40 2.453 5.518 -7.980 1.00 0.00 C ATOM 0 H MET A 40 3.722 2.032 -6.147 1.00 0.00 H new ATOM 0 HA MET A 40 1.334 1.206 -5.049 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.311 2.672 -6.756 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.752 3.413 -6.090 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.051 2.704 -8.082 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.626 1.930 -8.746 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.390 6.500 -8.450 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.042 5.571 -6.972 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.496 5.205 -7.931 1.00 0.00 H new ATOM 289 N ALA A 41 1.907 -0.609 -7.674 1.00 0.00 N ATOM 290 CA ALA A 41 1.479 -1.847 -8.333 1.00 0.00 C ATOM 291 C ALA A 41 1.214 -2.993 -7.332 1.00 0.00 C ATOM 292 O ALA A 41 0.186 -3.669 -7.416 1.00 0.00 O ATOM 293 CB ALA A 41 2.549 -2.235 -9.362 1.00 0.00 C ATOM 0 H ALA A 41 2.838 -0.301 -7.955 1.00 0.00 H new ATOM 0 HA ALA A 41 0.525 -1.671 -8.831 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.252 -3.155 -9.866 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.654 -1.436 -10.096 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.502 -2.390 -8.856 1.00 0.00 H new ATOM 299 N LYS A 42 2.106 -3.179 -6.347 1.00 0.00 N ATOM 300 CA LYS A 42 1.984 -4.168 -5.258 1.00 0.00 C ATOM 301 C LYS A 42 0.862 -3.785 -4.283 1.00 0.00 C ATOM 302 O LYS A 42 0.062 -4.643 -3.916 1.00 0.00 O ATOM 303 CB LYS A 42 3.359 -4.266 -4.559 1.00 0.00 C ATOM 304 CG LYS A 42 3.605 -5.456 -3.611 1.00 0.00 C ATOM 305 CD LYS A 42 2.825 -5.434 -2.286 1.00 0.00 C ATOM 306 CE LYS A 42 3.466 -6.387 -1.269 1.00 0.00 C ATOM 307 NZ LYS A 42 2.665 -6.491 -0.019 1.00 0.00 N ATOM 0 H LYS A 42 2.962 -2.628 -6.282 1.00 0.00 H new ATOM 0 HA LYS A 42 1.709 -5.144 -5.657 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.126 -4.291 -5.333 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.511 -3.349 -3.990 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.356 -6.375 -4.141 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.670 -5.499 -3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.809 -4.421 -1.884 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.789 -5.724 -2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.571 -7.376 -1.715 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.470 -6.038 -1.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.167 -7.091 0.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.528 -5.543 0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.739 -6.912 -0.234 1.00 0.00 H new ATOM 321 N CYS A 43 0.819 -2.504 -3.897 1.00 0.00 N ATOM 322 CA CYS A 43 0.027 -1.908 -2.815 1.00 0.00 C ATOM 323 C CYS A 43 -1.365 -2.555 -2.557 1.00 0.00 C ATOM 324 O CYS A 43 -2.329 -2.278 -3.286 1.00 0.00 O ATOM 325 CB CYS A 43 -0.042 -0.399 -3.075 1.00 0.00 C ATOM 326 SG CYS A 43 -0.714 0.444 -1.622 1.00 0.00 S ATOM 0 H CYS A 43 1.384 -1.800 -4.373 1.00 0.00 H new ATOM 0 HA CYS A 43 0.535 -2.115 -1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.952 -0.014 -3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.668 -0.199 -3.945 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.323 -0.170 -0.545 1.00 0.00 H new ATOM 331 N PRO A 44 -1.495 -3.421 -1.527 1.00 0.00 N ATOM 332 CA PRO A 44 -2.767 -4.016 -1.119 1.00 0.00 C ATOM 333 C PRO A 44 -3.866 -3.003 -0.764 1.00 0.00 C ATOM 334 O PRO A 44 -5.043 -3.310 -0.957 1.00 0.00 O ATOM 335 CB PRO A 44 -2.461 -4.932 0.070 1.00 0.00 C ATOM 336 CG PRO A 44 -0.981 -5.261 -0.102 1.00 0.00 C ATOM 337 CD PRO A 44 -0.409 -4.005 -0.756 1.00 0.00 C ATOM 0 HA PRO A 44 -3.180 -4.562 -1.968 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.653 -4.433 1.020 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.076 -5.831 0.052 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.502 -5.468 0.855 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.836 -6.141 -0.728 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.045 -3.305 -0.004 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.437 -4.251 -1.398 1.00 0.00 H new ATOM 345 N GLU A 45 -3.525 -1.796 -0.289 1.00 0.00 N ATOM 346 CA GLU A 45 -4.517 -0.774 0.089 1.00 0.00 C ATOM 347 C GLU A 45 -5.427 -0.305 -1.061 1.00 0.00 C ATOM 348 O GLU A 45 -6.522 0.189 -0.787 1.00 0.00 O ATOM 349 CB GLU A 45 -3.860 0.450 0.763 1.00 0.00 C ATOM 350 CG GLU A 45 -3.557 0.252 2.256 1.00 0.00 C ATOM 351 CD GLU A 45 -4.800 -0.054 3.108 1.00 0.00 C ATOM 352 OE1 GLU A 45 -4.660 -0.700 4.171 1.00 0.00 O ATOM 353 OE2 GLU A 45 -5.942 0.281 2.712 1.00 0.00 O ATOM 0 H GLU A 45 -2.558 -1.500 -0.156 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.159 -1.285 0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.932 0.684 0.242 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.517 1.312 0.647 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.843 -0.564 2.367 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.076 1.151 2.642 1.00 0.00 H new ATOM 360 N ARG A 46 -5.043 -0.503 -2.331 1.00 0.00 N ATOM 361 CA ARG A 46 -5.903 -0.222 -3.498 1.00 0.00 C ATOM 362 C ARG A 46 -7.204 -1.046 -3.529 1.00 0.00 C ATOM 363 O ARG A 46 -8.207 -0.584 -4.076 1.00 0.00 O ATOM 364 CB ARG A 46 -5.128 -0.496 -4.794 1.00 0.00 C ATOM 365 CG ARG A 46 -3.921 0.421 -5.047 1.00 0.00 C ATOM 366 CD ARG A 46 -3.343 0.234 -6.464 1.00 0.00 C ATOM 367 NE ARG A 46 -2.711 -1.088 -6.666 1.00 0.00 N ATOM 368 CZ ARG A 46 -3.286 -2.226 -7.018 1.00 0.00 C ATOM 369 NH1 ARG A 46 -4.546 -2.301 -7.337 1.00 0.00 N ATOM 370 NH2 ARG A 46 -2.615 -3.337 -7.053 1.00 0.00 N ATOM 0 H ARG A 46 -4.123 -0.864 -2.582 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.185 0.827 -3.412 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.781 -1.529 -4.778 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.815 -0.404 -5.635 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.220 1.460 -4.911 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.146 0.213 -4.309 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.141 0.363 -7.195 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.606 1.015 -6.655 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.703 -1.127 -6.515 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.127 -1.463 -7.321 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.952 -3.198 -7.603 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.625 -3.343 -6.806 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.078 -4.204 -7.327 1.00 0.00 H new ATOM 384 N GLN A 47 -7.183 -2.265 -2.983 1.00 0.00 N ATOM 385 CA GLN A 47 -8.322 -3.195 -2.943 1.00 0.00 C ATOM 386 C GLN A 47 -9.327 -2.810 -1.837 1.00 0.00 C ATOM 387 O GLN A 47 -9.012 -2.009 -0.957 1.00 0.00 O ATOM 388 CB GLN A 47 -7.802 -4.635 -2.741 1.00 0.00 C ATOM 389 CG GLN A 47 -7.178 -5.283 -3.997 1.00 0.00 C ATOM 390 CD GLN A 47 -5.941 -4.590 -4.571 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.840 -4.330 -5.764 1.00 0.00 O ATOM 392 NE2 GLN A 47 -4.950 -4.270 -3.767 1.00 0.00 N ATOM 0 H GLN A 47 -6.347 -2.647 -2.541 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.854 -3.136 -3.892 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.057 -4.629 -1.945 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.628 -5.259 -2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -6.913 -6.312 -3.756 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.940 -5.324 -4.776 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.014 -4.478 -2.770 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.117 -3.814 -4.140 1.00 0.00 H new ATOM 401 N ALA A 48 -10.536 -3.379 -1.853 1.00 0.00 N ATOM 402 CA ALA A 48 -11.609 -3.047 -0.901 1.00 0.00 C ATOM 403 C ALA A 48 -11.307 -3.416 0.572 1.00 0.00 C ATOM 404 O ALA A 48 -11.763 -2.718 1.484 1.00 0.00 O ATOM 405 CB ALA A 48 -12.894 -3.735 -1.379 1.00 0.00 C ATOM 0 H ALA A 48 -10.804 -4.091 -2.533 1.00 0.00 H new ATOM 0 HA ALA A 48 -11.711 -1.962 -0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.707 -3.506 -0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -13.150 -3.376 -2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -12.739 -4.813 -1.411 1.00 0.00 H new ATOM 411 N GLY A 49 -10.535 -4.486 0.810 1.00 0.00 N ATOM 412 CA GLY A 49 -10.146 -4.988 2.143 1.00 0.00 C ATOM 413 C GLY A 49 -9.503 -3.933 3.032 1.00 0.00 C ATOM 414 O GLY A 49 -8.452 -3.390 2.639 1.00 0.00 O ATOM 415 OXT GLY A 49 -10.054 -3.636 4.115 1.00 0.00 O ATOM 0 H GLY A 49 -10.148 -5.049 0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.030 -5.383 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.451 -5.819 2.020 1.00 0.00 H new