USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 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 -150:sc= 1.16 USER MOD Set 1.2: A 33 CYS SG : rot -101:sc= 0.668 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.733 K(o=4.8,f=-2.2!) USER MOD Set 1.4: A 43 CYS SG : rot 44:sc= 2.52 USER MOD Set 1.5: A 47 GLN : amide:sc= 1.18 K(o=4.8,f=1.2) USER MOD Single : A 28 GLN : amide:sc= 1.59 K(o=1.6,f=-10!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0.722 (180deg=0.722) USER MOD Single : A 35 LYS NZ :NH3+ -172:sc= 0.722 (180deg=0.675) 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+ -175:sc= 1.48 (180deg=1.45) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -8.079 1.346 0.160 1.00 0.00 N ATOM 28 CA ALA A 24 -7.688 2.672 0.667 1.00 0.00 C ATOM 29 C ALA A 24 -6.298 2.616 1.357 1.00 0.00 C ATOM 30 O ALA A 24 -6.083 1.722 2.185 1.00 0.00 O ATOM 31 CB ALA A 24 -8.737 3.160 1.682 1.00 0.00 C ATOM 0 HA ALA A 24 -7.630 3.360 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.450 4.142 2.059 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.710 3.229 1.195 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.795 2.456 2.512 1.00 0.00 H new ATOM 37 N PRO A 25 -5.363 3.550 1.078 1.00 0.00 N ATOM 38 CA PRO A 25 -4.075 3.635 1.776 1.00 0.00 C ATOM 39 C PRO A 25 -4.085 4.565 3.010 1.00 0.00 C ATOM 40 O PRO A 25 -3.415 4.287 4.010 1.00 0.00 O ATOM 41 CB PRO A 25 -3.117 4.169 0.704 1.00 0.00 C ATOM 42 CG PRO A 25 -3.992 5.093 -0.143 1.00 0.00 C ATOM 43 CD PRO A 25 -5.361 4.410 -0.104 1.00 0.00 C ATOM 0 HA PRO A 25 -3.793 2.665 2.185 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.280 4.708 1.149 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.695 3.361 0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.033 6.100 0.271 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.615 5.182 -1.162 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.161 5.148 -0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.529 3.826 -1.009 1.00 0.00 H new ATOM 51 N ARG A 26 -4.835 5.680 2.967 1.00 0.00 N ATOM 52 CA ARG A 26 -4.698 6.828 3.898 1.00 0.00 C ATOM 53 C ARG A 26 -5.000 6.535 5.374 1.00 0.00 C ATOM 54 O ARG A 26 -4.452 7.197 6.254 1.00 0.00 O ATOM 55 CB ARG A 26 -5.514 8.031 3.385 1.00 0.00 C ATOM 56 CG ARG A 26 -7.040 7.818 3.383 1.00 0.00 C ATOM 57 CD ARG A 26 -7.792 9.076 2.928 1.00 0.00 C ATOM 58 NE ARG A 26 -7.681 10.174 3.911 1.00 0.00 N ATOM 59 CZ ARG A 26 -8.106 11.417 3.762 1.00 0.00 C ATOM 60 NH1 ARG A 26 -8.704 11.822 2.677 1.00 0.00 N ATOM 61 NH2 ARG A 26 -7.938 12.288 4.715 1.00 0.00 N ATOM 0 H ARG A 26 -5.570 5.817 2.273 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.635 7.067 3.896 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.283 8.900 4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.192 8.265 2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.290 6.987 2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.369 7.540 4.384 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.396 9.408 1.968 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.843 8.834 2.773 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.229 9.949 4.797 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.858 11.172 1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.018 12.789 2.599 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.476 12.013 5.582 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.268 13.246 4.595 1.00 0.00 H new ATOM 75 N ARG A 27 -5.822 5.516 5.648 1.00 0.00 N ATOM 76 CA ARG A 27 -6.130 4.976 6.993 1.00 0.00 C ATOM 77 C ARG A 27 -4.912 4.427 7.757 1.00 0.00 C ATOM 78 O ARG A 27 -4.974 4.286 8.978 1.00 0.00 O ATOM 79 CB ARG A 27 -7.230 3.900 6.869 1.00 0.00 C ATOM 80 CG ARG A 27 -6.777 2.704 6.017 1.00 0.00 C ATOM 81 CD ARG A 27 -7.883 1.674 5.791 1.00 0.00 C ATOM 82 NE ARG A 27 -7.462 0.773 4.708 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.221 -0.005 3.970 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.461 -0.282 4.233 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.734 -0.499 2.878 1.00 0.00 N ATOM 0 H ARG A 27 -6.318 5.017 4.909 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.480 5.817 7.593 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.509 3.551 7.863 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.121 4.343 6.425 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.424 3.067 5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.931 2.219 6.504 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.068 1.109 6.705 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.817 2.171 5.529 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.463 0.749 4.506 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.908 0.114 5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.989 -0.896 3.613 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.776 -0.282 2.603 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.308 -1.105 2.292 1.00 0.00 H new ATOM 99 N GLN A 28 -3.824 4.115 7.046 1.00 0.00 N ATOM 100 CA GLN A 28 -2.620 3.460 7.577 1.00 0.00 C ATOM 101 C GLN A 28 -1.312 4.121 7.092 1.00 0.00 C ATOM 102 O GLN A 28 -0.258 3.939 7.704 1.00 0.00 O ATOM 103 CB GLN A 28 -2.674 1.985 7.131 1.00 0.00 C ATOM 104 CG GLN A 28 -1.726 1.051 7.896 1.00 0.00 C ATOM 105 CD GLN A 28 -1.551 -0.266 7.154 1.00 0.00 C ATOM 106 OE1 GLN A 28 -0.652 -0.417 6.341 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.386 -1.255 7.386 1.00 0.00 N ATOM 0 H GLN A 28 -3.753 4.318 6.049 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.612 3.553 8.663 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.695 1.621 7.248 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.437 1.931 6.069 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.757 1.534 8.023 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.121 0.862 8.894 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.140 -1.138 8.063 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.280 -2.139 6.889 1.00 0.00 H new ATOM 116 N GLY A 29 -1.351 4.864 5.978 1.00 0.00 N ATOM 117 CA GLY A 29 -0.147 5.299 5.260 1.00 0.00 C ATOM 118 C GLY A 29 0.672 4.122 4.712 1.00 0.00 C ATOM 119 O GLY A 29 1.895 4.224 4.619 1.00 0.00 O ATOM 0 H GLY A 29 -2.221 5.181 5.549 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.436 5.951 4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.477 5.890 5.930 1.00 0.00 H new ATOM 123 N CYS A 30 0.002 3.003 4.410 1.00 0.00 N ATOM 124 CA CYS A 30 0.532 1.704 3.979 1.00 0.00 C ATOM 125 C CYS A 30 1.696 1.087 4.799 1.00 0.00 C ATOM 126 O CYS A 30 2.343 0.146 4.329 1.00 0.00 O ATOM 127 CB CYS A 30 0.830 1.771 2.473 1.00 0.00 C ATOM 128 SG CYS A 30 -0.702 1.717 1.515 1.00 0.00 S ATOM 0 H CYS A 30 -1.016 2.982 4.466 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.258 0.984 4.193 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.375 2.687 2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.473 0.939 2.187 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.477 1.148 0.368 1.00 0.00 H new ATOM 133 N TRP A 31 1.984 1.559 6.017 1.00 0.00 N ATOM 134 CA TRP A 31 3.150 1.124 6.811 1.00 0.00 C ATOM 135 C TRP A 31 3.109 -0.339 7.324 1.00 0.00 C ATOM 136 O TRP A 31 4.054 -0.805 7.967 1.00 0.00 O ATOM 137 CB TRP A 31 3.393 2.137 7.940 1.00 0.00 C ATOM 138 CG TRP A 31 4.773 2.105 8.532 1.00 0.00 C ATOM 139 CD1 TRP A 31 5.069 1.857 9.828 1.00 0.00 C ATOM 140 CD2 TRP A 31 6.059 2.307 7.862 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.440 1.883 10.006 1.00 0.00 N ATOM 142 CE2 TRP A 31 7.101 2.150 8.826 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.454 2.608 6.539 1.00 0.00 C ATOM 144 CZ2 TRP A 31 8.459 2.276 8.494 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.814 2.735 6.193 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.816 2.569 7.167 1.00 0.00 C ATOM 0 H TRP A 31 1.412 2.260 6.488 1.00 0.00 H new ATOM 0 HA TRP A 31 4.000 1.110 6.129 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.201 3.139 7.557 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.669 1.955 8.734 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.344 1.667 10.606 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.905 1.724 10.900 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.699 2.743 5.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 9.220 2.149 9.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 8.089 2.961 5.173 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.857 2.667 6.895 1.00 0.00 H new ATOM 157 N LYS A 32 2.050 -1.102 7.023 1.00 0.00 N ATOM 158 CA LYS A 32 1.946 -2.557 7.270 1.00 0.00 C ATOM 159 C LYS A 32 1.378 -3.341 6.072 1.00 0.00 C ATOM 160 O LYS A 32 1.708 -4.515 5.904 1.00 0.00 O ATOM 161 CB LYS A 32 1.140 -2.772 8.564 1.00 0.00 C ATOM 162 CG LYS A 32 1.262 -4.179 9.174 1.00 0.00 C ATOM 163 CD LYS A 32 2.681 -4.613 9.588 1.00 0.00 C ATOM 164 CE LYS A 32 3.339 -3.687 10.628 1.00 0.00 C ATOM 165 NZ LYS A 32 4.354 -2.770 10.038 1.00 0.00 N ATOM 0 H LYS A 32 1.212 -0.717 6.587 1.00 0.00 H new ATOM 0 HA LYS A 32 2.949 -2.965 7.397 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.466 -2.041 9.304 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.089 -2.570 8.358 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.617 -4.231 10.051 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.878 -4.901 8.453 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.637 -5.624 9.993 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.312 -4.652 8.700 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.566 -3.096 11.119 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.813 -4.295 11.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.760 -2.174 10.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.110 -3.329 9.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.902 -2.166 9.322 1.00 0.00 H new ATOM 179 N CYS A 33 0.633 -2.668 5.191 1.00 0.00 N ATOM 180 CA CYS A 33 0.368 -3.045 3.801 1.00 0.00 C ATOM 181 C CYS A 33 1.680 -3.420 3.075 1.00 0.00 C ATOM 182 O CYS A 33 1.831 -4.546 2.584 1.00 0.00 O ATOM 183 CB CYS A 33 -0.355 -1.829 3.194 1.00 0.00 C ATOM 184 SG CYS A 33 -0.471 -1.868 1.393 1.00 0.00 S ATOM 0 H CYS A 33 0.172 -1.794 5.444 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.252 -3.936 3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.360 -1.771 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.168 -0.921 3.495 1.00 0.00 H new ATOM 0 HG CYS A 33 0.433 -1.086 0.883 1.00 0.00 H new ATOM 189 N GLY A 34 2.670 -2.518 3.106 1.00 0.00 N ATOM 190 CA GLY A 34 4.033 -2.814 2.652 1.00 0.00 C ATOM 191 C GLY A 34 4.949 -1.627 2.341 1.00 0.00 C ATOM 192 O GLY A 34 6.004 -1.855 1.756 1.00 0.00 O ATOM 0 H GLY A 34 2.548 -1.564 3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.518 -3.421 3.417 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.962 -3.428 1.754 1.00 0.00 H new ATOM 196 N LYS A 35 4.610 -0.372 2.677 1.00 0.00 N ATOM 197 CA LYS A 35 5.399 0.837 2.322 1.00 0.00 C ATOM 198 C LYS A 35 6.830 0.879 2.896 1.00 0.00 C ATOM 199 O LYS A 35 7.638 1.715 2.495 1.00 0.00 O ATOM 200 CB LYS A 35 4.600 2.103 2.679 1.00 0.00 C ATOM 201 CG LYS A 35 4.982 3.320 1.812 1.00 0.00 C ATOM 202 CD LYS A 35 4.241 4.595 2.230 1.00 0.00 C ATOM 203 CE LYS A 35 4.793 5.146 3.553 1.00 0.00 C ATOM 204 NZ LYS A 35 3.916 6.207 4.106 1.00 0.00 N ATOM 0 H LYS A 35 3.768 -0.157 3.211 1.00 0.00 H new ATOM 0 HA LYS A 35 5.555 0.790 1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.536 1.900 2.561 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.764 2.346 3.729 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.057 3.489 1.882 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.761 3.101 0.767 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.339 5.349 1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.177 4.383 2.336 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.886 4.335 4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.794 5.546 3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.382 6.651 4.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.738 6.926 3.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.013 5.789 4.408 1.00 0.00 H new ATOM 218 N THR A 36 7.182 -0.070 3.762 1.00 0.00 N ATOM 219 CA THR A 36 8.574 -0.434 4.086 1.00 0.00 C ATOM 220 C THR A 36 9.420 -0.802 2.848 1.00 0.00 C ATOM 221 O THR A 36 10.649 -0.711 2.907 1.00 0.00 O ATOM 222 CB THR A 36 8.599 -1.595 5.093 1.00 0.00 C ATOM 223 OG1 THR A 36 7.810 -2.665 4.612 1.00 0.00 O ATOM 224 CG2 THR A 36 8.029 -1.188 6.453 1.00 0.00 C ATOM 0 H THR A 36 6.496 -0.625 4.274 1.00 0.00 H new ATOM 0 HA THR A 36 9.027 0.456 4.523 1.00 0.00 H new ATOM 0 HB THR A 36 9.643 -1.887 5.210 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.831 -3.403 5.257 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.067 -2.039 7.133 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.619 -0.369 6.864 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.995 -0.865 6.332 1.00 0.00 H new ATOM 232 N GLY A 37 8.794 -1.152 1.712 1.00 0.00 N ATOM 233 CA GLY A 37 9.462 -1.326 0.411 1.00 0.00 C ATOM 234 C GLY A 37 8.571 -1.412 -0.848 1.00 0.00 C ATOM 235 O GLY A 37 9.114 -1.416 -1.956 1.00 0.00 O ATOM 0 H GLY A 37 7.790 -1.325 1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.154 -0.495 0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.061 -2.235 0.461 1.00 0.00 H new ATOM 239 N HIS A 38 7.237 -1.494 -0.730 1.00 0.00 N ATOM 240 CA HIS A 38 6.314 -1.644 -1.870 1.00 0.00 C ATOM 241 C HIS A 38 6.210 -0.396 -2.771 1.00 0.00 C ATOM 242 O HIS A 38 6.597 0.712 -2.388 1.00 0.00 O ATOM 243 CB HIS A 38 4.921 -2.124 -1.390 1.00 0.00 C ATOM 244 CG HIS A 38 3.939 -1.098 -0.847 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.033 0.278 -0.883 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.713 -1.387 -0.305 1.00 0.00 C ATOM 247 CE1 HIS A 38 2.901 0.797 -0.381 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.060 -0.183 -0.003 1.00 0.00 N ATOM 0 H HIS A 38 6.761 -1.458 0.171 1.00 0.00 H new ATOM 0 HA HIS A 38 6.749 -2.413 -2.508 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.440 -2.630 -2.227 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.079 -2.872 -0.613 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.829 0.812 -1.232 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.316 -2.377 -0.138 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.694 1.853 -0.293 1.00 0.00 H new ATOM 256 N VAL A 39 5.568 -0.565 -3.929 1.00 0.00 N ATOM 257 CA VAL A 39 5.262 0.480 -4.927 1.00 0.00 C ATOM 258 C VAL A 39 3.785 0.347 -5.335 1.00 0.00 C ATOM 259 O VAL A 39 3.178 -0.707 -5.135 1.00 0.00 O ATOM 260 CB VAL A 39 6.222 0.343 -6.139 1.00 0.00 C ATOM 261 CG1 VAL A 39 6.048 1.449 -7.194 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.697 0.391 -5.708 1.00 0.00 C ATOM 0 H VAL A 39 5.226 -1.482 -4.218 1.00 0.00 H new ATOM 0 HA VAL A 39 5.414 1.475 -4.509 1.00 0.00 H new ATOM 0 HB VAL A 39 5.960 -0.623 -6.571 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.752 1.287 -8.010 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.030 1.424 -7.583 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.239 2.420 -6.738 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.336 0.292 -6.586 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.901 1.342 -5.216 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.901 -0.427 -5.017 1.00 0.00 H new ATOM 272 N MET A 40 3.181 1.378 -5.935 1.00 0.00 N ATOM 273 CA MET A 40 1.791 1.341 -6.436 1.00 0.00 C ATOM 274 C MET A 40 1.525 0.280 -7.529 1.00 0.00 C ATOM 275 O MET A 40 0.371 -0.046 -7.802 1.00 0.00 O ATOM 276 CB MET A 40 1.366 2.742 -6.912 1.00 0.00 C ATOM 277 CG MET A 40 1.294 3.754 -5.759 1.00 0.00 C ATOM 278 SD MET A 40 0.059 3.367 -4.485 1.00 0.00 S ATOM 279 CE MET A 40 0.422 4.680 -3.287 1.00 0.00 C ATOM 0 H MET A 40 3.643 2.274 -6.091 1.00 0.00 H new ATOM 0 HA MET A 40 1.177 1.030 -5.591 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.073 3.098 -7.661 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.392 2.678 -7.397 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.275 3.817 -5.288 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.074 4.739 -6.171 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.251 4.590 -2.434 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.453 4.587 -2.947 1.00 0.00 H new ATOM 0 HE3 MET A 40 0.282 5.652 -3.759 1.00 0.00 H new ATOM 289 N ALA A 41 2.571 -0.324 -8.107 1.00 0.00 N ATOM 290 CA ALA A 41 2.491 -1.537 -8.932 1.00 0.00 C ATOM 291 C ALA A 41 2.146 -2.827 -8.140 1.00 0.00 C ATOM 292 O ALA A 41 1.858 -3.865 -8.742 1.00 0.00 O ATOM 293 CB ALA A 41 3.831 -1.686 -9.665 1.00 0.00 C ATOM 0 H ALA A 41 3.524 0.027 -8.011 1.00 0.00 H new ATOM 0 HA ALA A 41 1.662 -1.417 -9.630 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.807 -2.579 -10.289 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.002 -0.810 -10.291 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.637 -1.774 -8.936 1.00 0.00 H new ATOM 299 N LYS A 42 2.171 -2.773 -6.798 1.00 0.00 N ATOM 300 CA LYS A 42 1.988 -3.904 -5.863 1.00 0.00 C ATOM 301 C LYS A 42 0.946 -3.607 -4.773 1.00 0.00 C ATOM 302 O LYS A 42 0.185 -4.512 -4.421 1.00 0.00 O ATOM 303 CB LYS A 42 3.375 -4.236 -5.262 1.00 0.00 C ATOM 304 CG LYS A 42 3.440 -5.361 -4.209 1.00 0.00 C ATOM 305 CD LYS A 42 3.567 -6.796 -4.750 1.00 0.00 C ATOM 306 CE LYS A 42 2.451 -7.276 -5.686 1.00 0.00 C ATOM 307 NZ LYS A 42 1.110 -7.256 -5.045 1.00 0.00 N ATOM 0 H LYS A 42 2.328 -1.893 -6.306 1.00 0.00 H new ATOM 0 HA LYS A 42 1.592 -4.765 -6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.042 -4.502 -6.082 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.773 -3.327 -4.810 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.288 -5.167 -3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.542 -5.306 -3.594 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.516 -6.878 -5.280 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.617 -7.478 -3.901 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.433 -6.645 -6.575 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.674 -8.290 -6.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.409 -7.669 -5.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.137 -7.810 -4.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.844 -6.274 -4.827 1.00 0.00 H new ATOM 321 N CYS A 43 0.881 -2.366 -4.281 1.00 0.00 N ATOM 322 CA CYS A 43 -0.043 -1.893 -3.242 1.00 0.00 C ATOM 323 C CYS A 43 -1.543 -2.259 -3.444 1.00 0.00 C ATOM 324 O CYS A 43 -2.182 -2.649 -2.461 1.00 0.00 O ATOM 325 CB CYS A 43 0.190 -0.383 -3.068 1.00 0.00 C ATOM 326 SG CYS A 43 -0.760 0.244 -1.659 1.00 0.00 S ATOM 0 H CYS A 43 1.501 -1.627 -4.612 1.00 0.00 H new ATOM 0 HA CYS A 43 0.189 -2.432 -2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.251 -0.188 -2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.103 0.144 -3.976 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.638 -0.573 -0.655 1.00 0.00 H new ATOM 331 N PRO A 44 -2.129 -2.215 -4.665 1.00 0.00 N ATOM 332 CA PRO A 44 -3.528 -2.592 -4.906 1.00 0.00 C ATOM 333 C PRO A 44 -3.958 -3.974 -4.389 1.00 0.00 C ATOM 334 O PRO A 44 -5.124 -4.150 -4.042 1.00 0.00 O ATOM 335 CB PRO A 44 -3.731 -2.483 -6.421 1.00 0.00 C ATOM 336 CG PRO A 44 -2.750 -1.384 -6.815 1.00 0.00 C ATOM 337 CD PRO A 44 -1.570 -1.645 -5.884 1.00 0.00 C ATOM 0 HA PRO A 44 -4.164 -1.919 -4.331 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.510 -3.423 -6.927 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.758 -2.218 -6.674 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.462 -1.454 -7.864 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.173 -0.390 -6.666 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.857 -2.331 -6.342 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.032 -0.722 -5.670 1.00 0.00 H new ATOM 345 N GLU A 45 -3.048 -4.948 -4.284 1.00 0.00 N ATOM 346 CA GLU A 45 -3.300 -6.242 -3.618 1.00 0.00 C ATOM 347 C GLU A 45 -3.057 -6.166 -2.100 1.00 0.00 C ATOM 348 O GLU A 45 -3.841 -6.702 -1.313 1.00 0.00 O ATOM 349 CB GLU A 45 -2.397 -7.298 -4.281 1.00 0.00 C ATOM 350 CG GLU A 45 -2.289 -8.672 -3.585 1.00 0.00 C ATOM 351 CD GLU A 45 -1.181 -8.753 -2.510 1.00 0.00 C ATOM 352 OE1 GLU A 45 -1.422 -9.290 -1.404 1.00 0.00 O ATOM 353 OE2 GLU A 45 -0.036 -8.307 -2.768 1.00 0.00 O ATOM 0 H GLU A 45 -2.104 -4.865 -4.661 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.348 -6.516 -3.738 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.758 -7.461 -5.297 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.393 -6.881 -4.363 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.247 -8.908 -3.122 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.103 -9.436 -4.340 1.00 0.00 H new ATOM 360 N ARG A 46 -1.987 -5.476 -1.691 1.00 0.00 N ATOM 361 CA ARG A 46 -1.424 -5.484 -0.331 1.00 0.00 C ATOM 362 C ARG A 46 -2.323 -4.905 0.767 1.00 0.00 C ATOM 363 O ARG A 46 -2.221 -5.336 1.917 1.00 0.00 O ATOM 364 CB ARG A 46 -0.099 -4.703 -0.346 1.00 0.00 C ATOM 365 CG ARG A 46 1.047 -5.273 -1.198 1.00 0.00 C ATOM 366 CD ARG A 46 1.874 -6.357 -0.499 1.00 0.00 C ATOM 367 NE ARG A 46 1.061 -7.545 -0.200 1.00 0.00 N ATOM 368 CZ ARG A 46 0.660 -7.971 0.983 1.00 0.00 C ATOM 369 NH1 ARG A 46 0.997 -7.392 2.102 1.00 0.00 N ATOM 370 NH2 ARG A 46 -0.149 -8.985 1.040 1.00 0.00 N ATOM 0 H ARG A 46 -1.465 -4.870 -2.324 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.297 -6.536 -0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.308 -3.692 -0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.254 -4.619 0.682 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.630 -5.686 -2.117 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.709 -4.457 -1.487 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.715 -6.640 -1.132 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.292 -5.958 0.426 1.00 0.00 H new ATOM 0 HE ARG A 46 0.773 -8.106 -1.002 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.599 -6.568 2.089 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.659 -7.763 2.990 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -0.462 -9.436 0.181 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.471 -9.330 1.944 1.00 0.00 H new ATOM 384 N GLN A 47 -3.181 -3.940 0.430 1.00 0.00 N ATOM 385 CA GLN A 47 -4.000 -3.187 1.393 1.00 0.00 C ATOM 386 C GLN A 47 -4.945 -4.069 2.238 1.00 0.00 C ATOM 387 O GLN A 47 -5.394 -5.136 1.808 1.00 0.00 O ATOM 388 CB GLN A 47 -4.797 -2.110 0.641 1.00 0.00 C ATOM 389 CG GLN A 47 -3.911 -0.973 0.107 1.00 0.00 C ATOM 390 CD GLN A 47 -4.647 -0.090 -0.894 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.869 -0.012 -0.916 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.947 0.596 -1.768 1.00 0.00 N ATOM 0 H GLN A 47 -3.332 -3.652 -0.537 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.314 -2.731 2.106 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.327 -2.573 -0.192 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.552 -1.693 1.307 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.564 -0.363 0.941 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.026 -1.397 -0.367 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.929 0.541 -1.762 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.422 1.184 -2.453 1.00 0.00 H new ATOM 401 N ALA A 48 -5.291 -3.587 3.438 1.00 0.00 N ATOM 402 CA ALA A 48 -6.086 -4.309 4.441 1.00 0.00 C ATOM 403 C ALA A 48 -7.582 -4.520 4.090 1.00 0.00 C ATOM 404 O ALA A 48 -8.235 -5.384 4.683 1.00 0.00 O ATOM 405 CB ALA A 48 -5.951 -3.550 5.768 1.00 0.00 C ATOM 0 H ALA A 48 -5.017 -2.655 3.748 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.686 -5.322 4.494 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.530 -4.059 6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.902 -3.518 6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.325 -2.533 5.645 1.00 0.00 H new ATOM 411 N GLY A 49 -8.131 -3.744 3.144 1.00 0.00 N ATOM 412 CA GLY A 49 -9.554 -3.771 2.749 1.00 0.00 C ATOM 413 C GLY A 49 -9.860 -2.872 1.567 1.00 0.00 C ATOM 414 O GLY A 49 -9.948 -1.643 1.765 1.00 0.00 O ATOM 415 OXT GLY A 49 -9.906 -3.379 0.431 1.00 0.00 O ATOM 0 H GLY A 49 -7.587 -3.061 2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.837 -4.794 2.503 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.166 -3.466 3.598 1.00 0.00 H new