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 -130:sc= 0.491 USER MOD Set 1.2: A 33 CYS SG : rot -106:sc= 2.48 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.583 K(o=4.2,f=-1.6!) USER MOD Set 1.4: A 43 CYS SG : rot -18:sc= 1.78 USER MOD Set 2.1: A 42 LYS NZ :NH3+ -178:sc= 1.51 (180deg=0.794) USER MOD Set 2.2: A 47 GLN : amide:sc= 1.07 K(o=2.6,f=-1.9) USER MOD Single : A 28 GLN : amide:sc= 1.84 K(o=1.8,f=-7.3!) USER MOD Single : A 32 LYS NZ :NH3+ -167:sc= 2 (180deg=1.64) USER MOD Single : A 35 LYS NZ :NH3+ 161:sc= 1.09 (180deg=0.798) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 175:sc= 0 (180deg=-0.0346) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -8.406 -0.156 1.575 1.00 0.00 N ATOM 28 CA ALA A 24 -8.195 1.277 1.848 1.00 0.00 C ATOM 29 C ALA A 24 -7.033 1.545 2.839 1.00 0.00 C ATOM 30 O ALA A 24 -7.270 1.856 4.011 1.00 0.00 O ATOM 31 CB ALA A 24 -9.535 1.869 2.314 1.00 0.00 C ATOM 0 HA ALA A 24 -7.875 1.777 0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.410 2.931 2.524 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.282 1.739 1.531 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.864 1.357 3.218 1.00 0.00 H new ATOM 37 N PRO A 25 -5.759 1.427 2.408 1.00 0.00 N ATOM 38 CA PRO A 25 -4.586 1.694 3.251 1.00 0.00 C ATOM 39 C PRO A 25 -4.280 3.192 3.458 1.00 0.00 C ATOM 40 O PRO A 25 -3.335 3.529 4.175 1.00 0.00 O ATOM 41 CB PRO A 25 -3.437 0.963 2.558 1.00 0.00 C ATOM 42 CG PRO A 25 -3.799 1.074 1.079 1.00 0.00 C ATOM 43 CD PRO A 25 -5.327 0.991 1.083 1.00 0.00 C ATOM 0 HA PRO A 25 -4.759 1.340 4.267 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.475 1.428 2.774 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.368 -0.076 2.879 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.448 2.012 0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.354 0.269 0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.753 1.627 0.307 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.661 -0.026 0.881 1.00 0.00 H new ATOM 51 N ARG A 26 -5.084 4.113 2.901 1.00 0.00 N ATOM 52 CA ARG A 26 -5.012 5.569 3.164 1.00 0.00 C ATOM 53 C ARG A 26 -5.065 5.908 4.663 1.00 0.00 C ATOM 54 O ARG A 26 -4.346 6.796 5.120 1.00 0.00 O ATOM 55 CB ARG A 26 -6.132 6.272 2.372 1.00 0.00 C ATOM 56 CG ARG A 26 -6.088 7.807 2.497 1.00 0.00 C ATOM 57 CD ARG A 26 -7.185 8.494 1.674 1.00 0.00 C ATOM 58 NE ARG A 26 -6.942 8.399 0.220 1.00 0.00 N ATOM 59 CZ ARG A 26 -7.725 8.862 -0.740 1.00 0.00 C ATOM 60 NH1 ARG A 26 -8.858 9.456 -0.485 1.00 0.00 N ATOM 61 NH2 ARG A 26 -7.380 8.739 -1.989 1.00 0.00 N ATOM 0 H ARG A 26 -5.820 3.865 2.240 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.043 5.936 2.825 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.053 5.997 1.320 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.099 5.912 2.724 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.196 8.086 3.545 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.113 8.167 2.170 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.148 8.042 1.909 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.247 9.544 1.961 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.085 7.930 -0.073 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.165 9.576 0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.437 9.801 -1.251 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.501 8.283 -2.233 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.989 9.098 -2.724 1.00 0.00 H new ATOM 75 N ARG A 27 -5.844 5.141 5.440 1.00 0.00 N ATOM 76 CA ARG A 27 -5.941 5.199 6.918 1.00 0.00 C ATOM 77 C ARG A 27 -4.640 4.856 7.674 1.00 0.00 C ATOM 78 O ARG A 27 -4.562 5.049 8.887 1.00 0.00 O ATOM 79 CB ARG A 27 -7.101 4.283 7.368 1.00 0.00 C ATOM 80 CG ARG A 27 -6.717 2.792 7.363 1.00 0.00 C ATOM 81 CD ARG A 27 -7.931 1.864 7.503 1.00 0.00 C ATOM 82 NE ARG A 27 -7.516 0.495 7.877 1.00 0.00 N ATOM 83 CZ ARG A 27 -6.812 -0.354 7.151 1.00 0.00 C ATOM 84 NH1 ARG A 27 -6.495 -0.147 5.910 1.00 0.00 N ATOM 85 NH2 ARG A 27 -6.369 -1.468 7.647 1.00 0.00 N ATOM 0 H ARG A 27 -6.455 4.428 5.043 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.133 6.239 7.181 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.416 4.569 8.371 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.956 4.436 6.709 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.193 2.560 6.436 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.021 2.598 8.179 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.610 2.260 8.258 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.481 1.836 6.563 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.806 0.170 8.799 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.792 0.710 5.444 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.948 -0.841 5.401 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.562 -1.706 8.620 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.827 -2.106 7.064 1.00 0.00 H new ATOM 99 N GLN A 28 -3.650 4.307 6.967 1.00 0.00 N ATOM 100 CA GLN A 28 -2.479 3.594 7.495 1.00 0.00 C ATOM 101 C GLN A 28 -1.154 4.115 6.896 1.00 0.00 C ATOM 102 O GLN A 28 -0.074 3.755 7.366 1.00 0.00 O ATOM 103 CB GLN A 28 -2.698 2.110 7.135 1.00 0.00 C ATOM 104 CG GLN A 28 -1.771 1.079 7.791 1.00 0.00 C ATOM 105 CD GLN A 28 -1.808 -0.213 6.984 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.022 -0.407 6.066 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.720 -1.114 7.270 1.00 0.00 N ATOM 0 H GLN A 28 -3.642 4.350 5.948 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.390 3.747 8.571 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.725 1.850 7.391 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.603 2.008 6.054 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.753 1.465 7.836 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.086 0.890 8.817 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.375 -0.952 8.035 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.773 -1.976 6.727 1.00 0.00 H new ATOM 116 N GLY A 29 -1.206 4.938 5.839 1.00 0.00 N ATOM 117 CA GLY A 29 -0.033 5.328 5.045 1.00 0.00 C ATOM 118 C GLY A 29 0.736 4.127 4.474 1.00 0.00 C ATOM 119 O GLY A 29 1.966 4.158 4.419 1.00 0.00 O ATOM 0 H GLY A 29 -2.075 5.357 5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.354 5.969 4.224 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.639 5.919 5.667 1.00 0.00 H new ATOM 123 N CYS A 30 0.019 3.050 4.121 1.00 0.00 N ATOM 124 CA CYS A 30 0.545 1.744 3.703 1.00 0.00 C ATOM 125 C CYS A 30 1.551 1.064 4.671 1.00 0.00 C ATOM 126 O CYS A 30 2.232 0.117 4.267 1.00 0.00 O ATOM 127 CB CYS A 30 1.098 1.864 2.266 1.00 0.00 C ATOM 128 SG CYS A 30 -0.229 1.901 1.035 1.00 0.00 S ATOM 0 H CYS A 30 -1.001 3.069 4.120 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.299 1.055 3.732 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.697 2.771 2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.761 1.024 2.060 1.00 0.00 H new ATOM 0 HG CYS A 30 0.021 1.032 0.101 1.00 0.00 H new ATOM 133 N TRP A 31 1.691 1.498 5.929 1.00 0.00 N ATOM 134 CA TRP A 31 2.770 1.024 6.817 1.00 0.00 C ATOM 135 C TRP A 31 2.737 -0.488 7.150 1.00 0.00 C ATOM 136 O TRP A 31 3.763 -1.057 7.529 1.00 0.00 O ATOM 137 CB TRP A 31 2.826 1.891 8.083 1.00 0.00 C ATOM 138 CG TRP A 31 4.210 2.111 8.619 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.908 1.252 9.396 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.095 3.255 8.397 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.159 1.775 9.664 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.330 3.009 9.071 1.00 0.00 C ATOM 143 CE3 TRP A 31 4.981 4.477 7.695 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.395 3.922 9.049 1.00 0.00 C ATOM 145 CZ3 TRP A 31 6.038 5.408 7.680 1.00 0.00 C ATOM 146 CH2 TRP A 31 7.245 5.131 8.348 1.00 0.00 C ATOM 0 H TRP A 31 1.069 2.181 6.361 1.00 0.00 H new ATOM 0 HA TRP A 31 3.695 1.141 6.252 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.374 2.859 7.867 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.219 1.422 8.858 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.543 0.300 9.753 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.867 1.307 10.230 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.069 4.700 7.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.318 3.699 9.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 5.921 6.342 7.151 1.00 0.00 H new ATOM 0 HH2 TRP A 31 8.054 5.846 8.322 1.00 0.00 H new ATOM 157 N LYS A 32 1.592 -1.161 6.945 1.00 0.00 N ATOM 158 CA LYS A 32 1.415 -2.627 7.025 1.00 0.00 C ATOM 159 C LYS A 32 1.072 -3.256 5.664 1.00 0.00 C ATOM 160 O LYS A 32 1.261 -4.460 5.487 1.00 0.00 O ATOM 161 CB LYS A 32 0.311 -2.955 8.047 1.00 0.00 C ATOM 162 CG LYS A 32 0.398 -4.386 8.618 1.00 0.00 C ATOM 163 CD LYS A 32 -0.980 -5.059 8.781 1.00 0.00 C ATOM 164 CE LYS A 32 -1.309 -6.096 7.693 1.00 0.00 C ATOM 165 NZ LYS A 32 -1.312 -5.539 6.315 1.00 0.00 N ATOM 0 H LYS A 32 0.724 -0.680 6.708 1.00 0.00 H new ATOM 0 HA LYS A 32 2.365 -3.055 7.344 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.366 -2.242 8.869 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.661 -2.821 7.573 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.018 -4.996 7.960 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.897 -4.354 9.587 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.021 -5.546 9.755 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.751 -4.288 8.777 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.583 -6.907 7.746 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.287 -6.530 7.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.750 -6.223 5.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.854 -4.652 6.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.334 -5.352 6.014 1.00 0.00 H new ATOM 179 N CYS A 33 0.565 -2.473 4.711 1.00 0.00 N ATOM 180 CA CYS A 33 0.435 -2.839 3.299 1.00 0.00 C ATOM 181 C CYS A 33 1.806 -3.211 2.698 1.00 0.00 C ATOM 182 O CYS A 33 1.960 -4.258 2.063 1.00 0.00 O ATOM 183 CB CYS A 33 -0.202 -1.630 2.601 1.00 0.00 C ATOM 184 SG CYS A 33 -0.427 -1.918 0.834 1.00 0.00 S ATOM 0 H CYS A 33 0.221 -1.533 4.907 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.189 -3.723 3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.167 -1.412 3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.427 -0.752 2.749 1.00 0.00 H new ATOM 0 HG CYS A 33 0.452 -1.231 0.167 1.00 0.00 H new ATOM 189 N GLY A 34 2.819 -2.382 2.974 1.00 0.00 N ATOM 190 CA GLY A 34 4.221 -2.655 2.659 1.00 0.00 C ATOM 191 C GLY A 34 5.115 -1.428 2.451 1.00 0.00 C ATOM 192 O GLY A 34 6.169 -1.579 1.839 1.00 0.00 O ATOM 0 H GLY A 34 2.681 -1.482 3.434 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.643 -3.255 3.465 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.258 -3.264 1.756 1.00 0.00 H new ATOM 196 N LYS A 35 4.747 -0.218 2.907 1.00 0.00 N ATOM 197 CA LYS A 35 5.489 1.045 2.656 1.00 0.00 C ATOM 198 C LYS A 35 6.975 1.027 3.063 1.00 0.00 C ATOM 199 O LYS A 35 7.743 1.884 2.628 1.00 0.00 O ATOM 200 CB LYS A 35 4.761 2.224 3.329 1.00 0.00 C ATOM 201 CG LYS A 35 5.060 3.586 2.668 1.00 0.00 C ATOM 202 CD LYS A 35 5.369 4.713 3.669 1.00 0.00 C ATOM 203 CE LYS A 35 6.674 4.534 4.463 1.00 0.00 C ATOM 204 NZ LYS A 35 7.882 4.546 3.594 1.00 0.00 N ATOM 0 H LYS A 35 3.909 -0.080 3.473 1.00 0.00 H new ATOM 0 HA LYS A 35 5.498 1.165 1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.687 2.042 3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.049 2.267 4.379 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.907 3.472 1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.204 3.879 2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.417 5.657 3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.540 4.791 4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.756 5.330 5.203 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.635 3.592 5.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.723 4.745 4.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.989 3.619 3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.779 5.282 2.867 1.00 0.00 H new ATOM 218 N THR A 36 7.396 0.052 3.864 1.00 0.00 N ATOM 219 CA THR A 36 8.806 -0.275 4.148 1.00 0.00 C ATOM 220 C THR A 36 9.636 -0.621 2.897 1.00 0.00 C ATOM 221 O THR A 36 10.864 -0.502 2.938 1.00 0.00 O ATOM 222 CB THR A 36 8.886 -1.438 5.151 1.00 0.00 C ATOM 223 OG1 THR A 36 8.136 -2.538 4.673 1.00 0.00 O ATOM 224 CG2 THR A 36 8.309 -1.055 6.517 1.00 0.00 C ATOM 0 H THR A 36 6.746 -0.561 4.356 1.00 0.00 H new ATOM 0 HA THR A 36 9.242 0.631 4.569 1.00 0.00 H new ATOM 0 HB THR A 36 9.941 -1.690 5.259 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.192 -3.276 5.315 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.385 -1.905 7.195 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.869 -0.213 6.925 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.262 -0.774 6.404 1.00 0.00 H new ATOM 232 N GLY A 37 9.003 -0.993 1.772 1.00 0.00 N ATOM 233 CA GLY A 37 9.682 -1.212 0.482 1.00 0.00 C ATOM 234 C GLY A 37 8.805 -1.481 -0.758 1.00 0.00 C ATOM 235 O GLY A 37 9.355 -1.634 -1.851 1.00 0.00 O ATOM 0 H GLY A 37 7.996 -1.152 1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.296 -0.336 0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.361 -2.056 0.601 1.00 0.00 H new ATOM 239 N HIS A 38 7.473 -1.561 -0.635 1.00 0.00 N ATOM 240 CA HIS A 38 6.548 -1.833 -1.747 1.00 0.00 C ATOM 241 C HIS A 38 6.435 -0.681 -2.765 1.00 0.00 C ATOM 242 O HIS A 38 6.914 0.433 -2.531 1.00 0.00 O ATOM 243 CB HIS A 38 5.162 -2.253 -1.203 1.00 0.00 C ATOM 244 CG HIS A 38 4.181 -1.166 -0.792 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.347 0.204 -0.823 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.888 -1.387 -0.398 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.181 0.782 -0.481 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.250 -0.152 -0.213 1.00 0.00 N ATOM 0 H HIS A 38 6.997 -1.436 0.259 1.00 0.00 H new ATOM 0 HA HIS A 38 6.976 -2.663 -2.309 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.679 -2.864 -1.965 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.327 -2.895 -0.337 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.208 0.695 -1.064 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.433 -2.356 -0.253 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.015 1.848 -0.429 1.00 0.00 H new ATOM 256 N VAL A 39 5.694 -0.921 -3.852 1.00 0.00 N ATOM 257 CA VAL A 39 5.370 0.064 -4.899 1.00 0.00 C ATOM 258 C VAL A 39 3.850 0.114 -5.093 1.00 0.00 C ATOM 259 O VAL A 39 3.167 -0.910 -4.995 1.00 0.00 O ATOM 260 CB VAL A 39 6.100 -0.284 -6.219 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.908 0.797 -7.294 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.614 -0.441 -6.016 1.00 0.00 C ATOM 0 H VAL A 39 5.287 -1.838 -4.037 1.00 0.00 H new ATOM 0 HA VAL A 39 5.714 1.051 -4.591 1.00 0.00 H new ATOM 0 HB VAL A 39 5.656 -1.225 -6.544 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.439 0.507 -8.201 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.846 0.906 -7.515 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.303 1.746 -6.930 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.085 -0.685 -6.968 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.029 0.492 -5.634 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.804 -1.242 -5.301 1.00 0.00 H new ATOM 272 N MET A 40 3.311 1.299 -5.404 1.00 0.00 N ATOM 273 CA MET A 40 1.873 1.539 -5.626 1.00 0.00 C ATOM 274 C MET A 40 1.223 0.644 -6.702 1.00 0.00 C ATOM 275 O MET A 40 0.009 0.436 -6.674 1.00 0.00 O ATOM 276 CB MET A 40 1.635 3.031 -5.923 1.00 0.00 C ATOM 277 CG MET A 40 2.249 3.502 -7.253 1.00 0.00 C ATOM 278 SD MET A 40 2.025 5.266 -7.619 1.00 0.00 S ATOM 279 CE MET A 40 3.172 6.007 -6.422 1.00 0.00 C ATOM 0 H MET A 40 3.875 2.142 -5.512 1.00 0.00 H new ATOM 0 HA MET A 40 1.373 1.256 -4.700 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.562 3.222 -5.940 1.00 0.00 H new ATOM 0 HB3 MET A 40 2.052 3.625 -5.110 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.316 3.281 -7.241 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.812 2.920 -8.064 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.217 7.085 -6.580 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.823 5.803 -5.410 1.00 0.00 H new ATOM 0 HE3 MET A 40 4.165 5.579 -6.557 1.00 0.00 H new ATOM 289 N ALA A 41 2.023 0.088 -7.618 1.00 0.00 N ATOM 290 CA ALA A 41 1.616 -0.881 -8.638 1.00 0.00 C ATOM 291 C ALA A 41 1.310 -2.299 -8.097 1.00 0.00 C ATOM 292 O ALA A 41 0.732 -3.113 -8.826 1.00 0.00 O ATOM 293 CB ALA A 41 2.728 -0.929 -9.695 1.00 0.00 C ATOM 0 H ALA A 41 3.017 0.312 -7.670 1.00 0.00 H new ATOM 0 HA ALA A 41 0.668 -0.545 -9.059 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.459 -1.643 -10.474 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.853 0.060 -10.136 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.662 -1.238 -9.226 1.00 0.00 H new ATOM 299 N LYS A 42 1.658 -2.605 -6.835 1.00 0.00 N ATOM 300 CA LYS A 42 1.439 -3.921 -6.196 1.00 0.00 C ATOM 301 C LYS A 42 0.720 -3.846 -4.843 1.00 0.00 C ATOM 302 O LYS A 42 -0.049 -4.760 -4.553 1.00 0.00 O ATOM 303 CB LYS A 42 2.787 -4.666 -6.093 1.00 0.00 C ATOM 304 CG LYS A 42 2.661 -6.125 -5.611 1.00 0.00 C ATOM 305 CD LYS A 42 1.944 -7.053 -6.615 1.00 0.00 C ATOM 306 CE LYS A 42 0.996 -8.051 -5.933 1.00 0.00 C ATOM 307 NZ LYS A 42 -0.267 -7.408 -5.479 1.00 0.00 N ATOM 0 H LYS A 42 2.109 -1.932 -6.215 1.00 0.00 H new ATOM 0 HA LYS A 42 0.757 -4.484 -6.834 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.271 -4.657 -7.070 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.439 -4.123 -5.409 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.658 -6.520 -5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.119 -6.140 -4.666 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.378 -6.447 -7.322 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.689 -7.602 -7.191 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.761 -8.858 -6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.500 -8.502 -5.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.860 -8.112 -4.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.045 -6.632 -4.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.779 -7.030 -6.301 1.00 0.00 H new ATOM 321 N CYS A 43 0.940 -2.779 -4.070 1.00 0.00 N ATOM 322 CA CYS A 43 0.162 -2.308 -2.911 1.00 0.00 C ATOM 323 C CYS A 43 -0.867 -3.325 -2.320 1.00 0.00 C ATOM 324 O CYS A 43 -2.076 -3.192 -2.553 1.00 0.00 O ATOM 325 CB CYS A 43 -0.463 -0.979 -3.358 1.00 0.00 C ATOM 326 SG CYS A 43 -0.814 0.106 -1.954 1.00 0.00 S ATOM 0 H CYS A 43 1.735 -2.167 -4.251 1.00 0.00 H new ATOM 0 HA CYS A 43 0.821 -2.180 -2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.213 -0.473 -4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.386 -1.177 -3.904 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.821 -0.592 -0.857 1.00 0.00 H new ATOM 331 N PRO A 44 -0.406 -4.398 -1.637 1.00 0.00 N ATOM 332 CA PRO A 44 -1.232 -5.550 -1.263 1.00 0.00 C ATOM 333 C PRO A 44 -2.537 -5.232 -0.523 1.00 0.00 C ATOM 334 O PRO A 44 -3.565 -5.837 -0.821 1.00 0.00 O ATOM 335 CB PRO A 44 -0.323 -6.447 -0.416 1.00 0.00 C ATOM 336 CG PRO A 44 1.064 -6.153 -0.973 1.00 0.00 C ATOM 337 CD PRO A 44 0.985 -4.664 -1.296 1.00 0.00 C ATOM 0 HA PRO A 44 -1.590 -6.027 -2.176 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -0.392 -6.205 0.644 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -0.585 -7.500 -0.520 1.00 0.00 H new ATOM 0 HG2 PRO A 44 1.847 -6.369 -0.246 1.00 0.00 H new ATOM 0 HG3 PRO A 44 1.279 -6.749 -1.860 1.00 0.00 H new ATOM 0 HD2 PRO A 44 1.299 -4.063 -0.443 1.00 0.00 H new ATOM 0 HD3 PRO A 44 1.645 -4.409 -2.125 1.00 0.00 H new ATOM 345 N GLU A 45 -2.538 -4.273 0.408 1.00 0.00 N ATOM 346 CA GLU A 45 -3.735 -3.902 1.182 1.00 0.00 C ATOM 347 C GLU A 45 -4.635 -2.877 0.461 1.00 0.00 C ATOM 348 O GLU A 45 -5.710 -2.542 0.964 1.00 0.00 O ATOM 349 CB GLU A 45 -3.328 -3.425 2.587 1.00 0.00 C ATOM 350 CG GLU A 45 -4.363 -3.816 3.650 1.00 0.00 C ATOM 351 CD GLU A 45 -4.062 -3.163 5.005 1.00 0.00 C ATOM 352 OE1 GLU A 45 -4.888 -2.343 5.467 1.00 0.00 O ATOM 353 OE2 GLU A 45 -3.023 -3.475 5.636 1.00 0.00 O ATOM 0 H GLU A 45 -1.710 -3.729 0.649 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.348 -4.798 1.281 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.360 -3.853 2.849 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.206 -2.342 2.581 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.357 -3.519 3.316 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.376 -4.900 3.764 1.00 0.00 H new ATOM 360 N ARG A 46 -4.254 -2.402 -0.736 1.00 0.00 N ATOM 361 CA ARG A 46 -5.177 -1.737 -1.675 1.00 0.00 C ATOM 362 C ARG A 46 -5.784 -2.745 -2.654 1.00 0.00 C ATOM 363 O ARG A 46 -6.997 -2.739 -2.862 1.00 0.00 O ATOM 364 CB ARG A 46 -4.453 -0.602 -2.425 1.00 0.00 C ATOM 365 CG ARG A 46 -5.464 0.402 -3.004 1.00 0.00 C ATOM 366 CD ARG A 46 -4.792 1.542 -3.779 1.00 0.00 C ATOM 367 NE ARG A 46 -4.365 1.118 -5.130 1.00 0.00 N ATOM 368 CZ ARG A 46 -3.132 1.017 -5.592 1.00 0.00 C ATOM 369 NH1 ARG A 46 -2.080 1.206 -4.858 1.00 0.00 N ATOM 370 NH2 ARG A 46 -2.902 0.703 -6.833 1.00 0.00 N ATOM 0 H ARG A 46 -3.297 -2.468 -1.082 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.995 -1.301 -1.102 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.772 -0.089 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.847 -1.020 -3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.153 -0.124 -3.665 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.058 0.821 -2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.484 2.380 -3.864 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.927 1.899 -3.221 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.111 0.875 -5.782 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.183 1.446 -3.872 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.150 1.115 -5.267 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.681 0.530 -7.468 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.942 0.630 -7.171 1.00 0.00 H new ATOM 384 N GLN A 47 -4.957 -3.632 -3.213 1.00 0.00 N ATOM 385 CA GLN A 47 -5.359 -4.642 -4.207 1.00 0.00 C ATOM 386 C GLN A 47 -6.152 -5.829 -3.617 1.00 0.00 C ATOM 387 O GLN A 47 -6.839 -6.534 -4.360 1.00 0.00 O ATOM 388 CB GLN A 47 -4.118 -5.127 -4.979 1.00 0.00 C ATOM 389 CG GLN A 47 -3.507 -3.987 -5.816 1.00 0.00 C ATOM 390 CD GLN A 47 -2.372 -4.411 -6.748 1.00 0.00 C ATOM 391 OE1 GLN A 47 -1.954 -5.561 -6.835 1.00 0.00 O ATOM 392 NE2 GLN A 47 -1.829 -3.472 -7.493 1.00 0.00 N ATOM 0 H GLN A 47 -3.964 -3.672 -2.984 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.054 -4.153 -4.890 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -3.375 -5.507 -4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.393 -5.955 -5.632 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.297 -3.530 -6.413 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.134 -3.218 -5.139 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.167 -2.512 -7.430 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.070 -3.704 -8.133 1.00 0.00 H new ATOM 401 N ALA A 48 -6.106 -6.031 -2.296 1.00 0.00 N ATOM 402 CA ALA A 48 -6.882 -7.027 -1.551 1.00 0.00 C ATOM 403 C ALA A 48 -7.314 -6.495 -0.165 1.00 0.00 C ATOM 404 O ALA A 48 -6.899 -5.409 0.256 1.00 0.00 O ATOM 405 CB ALA A 48 -6.037 -8.307 -1.434 1.00 0.00 C ATOM 0 H ALA A 48 -5.499 -5.479 -1.690 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.805 -7.248 -2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.596 -9.063 -0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.805 -8.683 -2.431 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.110 -8.084 -0.906 1.00 0.00 H new ATOM 411 N GLY A 49 -8.162 -7.255 0.542 1.00 0.00 N ATOM 412 CA GLY A 49 -8.695 -6.932 1.877 1.00 0.00 C ATOM 413 C GLY A 49 -10.100 -6.349 1.819 1.00 0.00 C ATOM 414 O GLY A 49 -10.215 -5.112 1.697 1.00 0.00 O ATOM 415 OXT GLY A 49 -11.079 -7.119 1.876 1.00 0.00 O ATOM 0 H GLY A 49 -8.510 -8.146 0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.705 -7.834 2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -8.030 -6.221 2.368 1.00 0.00 H new