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 42 LYS NZ :NH3+ -159:sc= 1.71 (180deg=0.402) USER MOD Set 1.2: A 47 GLN : amide:sc= 0.705 K(o=2.4,f=-3.8) USER MOD Set 2.1: A 30 CYS SG : rot -152:sc= 0.699 USER MOD Set 2.2: A 33 CYS SG : rot -104:sc= 0.86 USER MOD Set 2.3: A 38 HIS : no HE2:sc= -0.852 K(o=2.9,f=0.45) USER MOD Set 2.4: A 43 CYS SG : rot 21:sc= 2.16 USER MOD Set 3.1: A 28 GLN : amide:sc= 1.23 K(o=3.3,f=-4.7!) USER MOD Set 3.2: A 32 LYS NZ :NH3+ 176:sc= 2.1 (180deg=0.824) USER MOD Single : A 35 LYS NZ :NH3+ -111:sc= 0.778 (180deg=0.00199) 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 ----------------------------------------------------------------- ATOM 27 N ALA A 24 -6.765 2.304 1.204 1.00 0.00 N ATOM 28 CA ALA A 24 -5.833 3.237 0.555 1.00 0.00 C ATOM 29 C ALA A 24 -4.736 3.747 1.522 1.00 0.00 C ATOM 30 O ALA A 24 -4.972 3.783 2.735 1.00 0.00 O ATOM 31 CB ALA A 24 -6.661 4.429 0.037 1.00 0.00 C ATOM 0 HA ALA A 24 -5.319 2.718 -0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.001 5.145 -0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.404 4.073 -0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.165 4.913 0.874 1.00 0.00 H new ATOM 37 N PRO A 25 -3.584 4.245 1.014 1.00 0.00 N ATOM 38 CA PRO A 25 -2.540 4.881 1.830 1.00 0.00 C ATOM 39 C PRO A 25 -3.063 5.955 2.799 1.00 0.00 C ATOM 40 O PRO A 25 -2.604 6.042 3.940 1.00 0.00 O ATOM 41 CB PRO A 25 -1.540 5.486 0.833 1.00 0.00 C ATOM 42 CG PRO A 25 -1.740 4.688 -0.454 1.00 0.00 C ATOM 43 CD PRO A 25 -3.198 4.239 -0.394 1.00 0.00 C ATOM 0 HA PRO A 25 -2.087 4.133 2.481 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.733 6.547 0.674 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -0.516 5.399 1.197 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.548 5.299 -1.336 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.063 3.836 -0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.833 4.910 -0.972 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.314 3.243 -0.822 1.00 0.00 H new ATOM 51 N ARG A 26 -4.083 6.717 2.369 1.00 0.00 N ATOM 52 CA ARG A 26 -4.776 7.792 3.109 1.00 0.00 C ATOM 53 C ARG A 26 -5.245 7.421 4.526 1.00 0.00 C ATOM 54 O ARG A 26 -5.365 8.320 5.360 1.00 0.00 O ATOM 55 CB ARG A 26 -5.947 8.283 2.226 1.00 0.00 C ATOM 56 CG ARG A 26 -6.869 9.352 2.840 1.00 0.00 C ATOM 57 CD ARG A 26 -6.140 10.643 3.241 1.00 0.00 C ATOM 58 NE ARG A 26 -7.036 11.564 3.968 1.00 0.00 N ATOM 59 CZ ARG A 26 -7.309 11.557 5.262 1.00 0.00 C ATOM 60 NH1 ARG A 26 -6.817 10.672 6.084 1.00 0.00 N ATOM 61 NH2 ARG A 26 -8.104 12.457 5.768 1.00 0.00 N ATOM 0 H ARG A 26 -4.473 6.592 1.435 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.053 8.586 3.292 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.532 8.681 1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.557 7.420 1.957 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.654 9.596 2.124 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.359 8.934 3.720 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.282 10.399 3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.754 11.137 2.349 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.495 12.285 3.411 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.192 9.945 5.736 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.057 10.707 7.075 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.517 13.169 5.166 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.313 12.449 6.766 1.00 0.00 H new ATOM 75 N ARG A 27 -5.492 6.137 4.816 1.00 0.00 N ATOM 76 CA ARG A 27 -6.025 5.657 6.113 1.00 0.00 C ATOM 77 C ARG A 27 -5.086 4.708 6.873 1.00 0.00 C ATOM 78 O ARG A 27 -5.466 4.174 7.915 1.00 0.00 O ATOM 79 CB ARG A 27 -7.434 5.064 5.889 1.00 0.00 C ATOM 80 CG ARG A 27 -7.434 3.669 5.228 1.00 0.00 C ATOM 81 CD ARG A 27 -7.899 2.574 6.200 1.00 0.00 C ATOM 82 NE ARG A 27 -7.524 1.237 5.707 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.204 0.112 5.809 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.398 0.023 6.309 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.714 -0.989 5.338 1.00 0.00 N ATOM 0 H ARG A 27 -5.327 5.383 4.149 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.100 6.516 6.779 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.946 4.999 6.849 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.010 5.749 5.267 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.087 3.681 4.355 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.430 3.436 4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.455 2.741 7.181 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.980 2.629 6.326 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.626 1.174 5.227 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.870 0.859 6.655 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.865 -0.883 6.356 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.799 -0.988 4.886 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.242 -1.858 5.418 1.00 0.00 H new ATOM 99 N GLN A 28 -3.881 4.458 6.356 1.00 0.00 N ATOM 100 CA GLN A 28 -2.980 3.416 6.877 1.00 0.00 C ATOM 101 C GLN A 28 -1.478 3.763 6.805 1.00 0.00 C ATOM 102 O GLN A 28 -0.658 3.038 7.373 1.00 0.00 O ATOM 103 CB GLN A 28 -3.272 2.109 6.103 1.00 0.00 C ATOM 104 CG GLN A 28 -3.142 0.840 6.963 1.00 0.00 C ATOM 105 CD GLN A 28 -4.446 0.399 7.636 1.00 0.00 C ATOM 106 OE1 GLN A 28 -4.829 -0.761 7.580 1.00 0.00 O ATOM 107 NE2 GLN A 28 -5.195 1.265 8.286 1.00 0.00 N ATOM 0 H GLN A 28 -3.498 4.971 5.562 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.184 3.313 7.943 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.281 2.158 5.693 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.587 2.037 5.258 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.777 0.026 6.336 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.390 1.012 7.733 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.906 2.241 8.352 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.065 0.960 8.723 1.00 0.00 H new ATOM 116 N GLY A 29 -1.091 4.823 6.080 1.00 0.00 N ATOM 117 CA GLY A 29 0.308 5.123 5.727 1.00 0.00 C ATOM 118 C GLY A 29 1.036 3.963 5.026 1.00 0.00 C ATOM 119 O GLY A 29 2.264 3.893 5.069 1.00 0.00 O ATOM 0 H GLY A 29 -1.752 5.509 5.715 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.329 5.998 5.077 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.853 5.386 6.634 1.00 0.00 H new ATOM 123 N CYS A 30 0.267 3.028 4.452 1.00 0.00 N ATOM 124 CA CYS A 30 0.648 1.695 3.982 1.00 0.00 C ATOM 125 C CYS A 30 1.632 0.890 4.867 1.00 0.00 C ATOM 126 O CYS A 30 2.278 -0.031 4.366 1.00 0.00 O ATOM 127 CB CYS A 30 1.083 1.806 2.511 1.00 0.00 C ATOM 128 SG CYS A 30 -0.382 1.922 1.466 1.00 0.00 S ATOM 0 H CYS A 30 -0.725 3.204 4.292 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.240 1.070 4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.714 2.684 2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.678 0.937 2.229 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.118 1.430 0.292 1.00 0.00 H new ATOM 133 N TRP A 31 1.768 1.167 6.168 1.00 0.00 N ATOM 134 CA TRP A 31 2.765 0.476 7.004 1.00 0.00 C ATOM 135 C TRP A 31 2.482 -1.034 7.162 1.00 0.00 C ATOM 136 O TRP A 31 3.401 -1.853 7.107 1.00 0.00 O ATOM 137 CB TRP A 31 2.893 1.178 8.359 1.00 0.00 C ATOM 138 CG TRP A 31 4.166 0.857 9.079 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.296 0.029 10.140 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.517 1.329 8.773 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.625 -0.041 10.515 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.424 0.739 9.706 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.067 2.195 7.801 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.803 0.998 9.678 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.451 2.462 7.765 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.318 1.868 8.702 1.00 0.00 C ATOM 0 H TRP A 31 1.207 1.859 6.665 1.00 0.00 H new ATOM 0 HA TRP A 31 3.722 0.538 6.487 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.832 2.256 8.208 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.048 0.895 8.987 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.485 -0.498 10.621 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.972 -0.601 11.294 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.417 2.660 7.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.461 0.534 10.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.849 3.127 7.013 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.376 2.081 8.671 1.00 0.00 H new ATOM 157 N LYS A 32 1.197 -1.405 7.269 1.00 0.00 N ATOM 158 CA LYS A 32 0.689 -2.792 7.179 1.00 0.00 C ATOM 159 C LYS A 32 0.897 -3.395 5.777 1.00 0.00 C ATOM 160 O LYS A 32 1.345 -4.533 5.636 1.00 0.00 O ATOM 161 CB LYS A 32 -0.813 -2.753 7.531 1.00 0.00 C ATOM 162 CG LYS A 32 -1.517 -4.126 7.504 1.00 0.00 C ATOM 163 CD LYS A 32 -3.048 -3.981 7.464 1.00 0.00 C ATOM 164 CE LYS A 32 -3.516 -3.520 6.076 1.00 0.00 C ATOM 165 NZ LYS A 32 -4.943 -3.124 6.075 1.00 0.00 N ATOM 0 H LYS A 32 0.452 -0.726 7.426 1.00 0.00 H new ATOM 0 HA LYS A 32 1.240 -3.428 7.871 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.928 -2.320 8.525 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.319 -2.087 6.832 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.182 -4.689 6.633 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.229 -4.700 8.385 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.515 -4.934 7.712 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.370 -3.263 8.218 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.906 -2.678 5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.362 -4.324 5.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.200 -2.756 5.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.533 -3.951 6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.099 -2.386 6.791 1.00 0.00 H new ATOM 179 N CYS A 33 0.534 -2.614 4.760 1.00 0.00 N ATOM 180 CA CYS A 33 0.485 -2.965 3.342 1.00 0.00 C ATOM 181 C CYS A 33 1.875 -3.284 2.742 1.00 0.00 C ATOM 182 O CYS A 33 2.044 -4.307 2.070 1.00 0.00 O ATOM 183 CB CYS A 33 -0.230 -1.773 2.688 1.00 0.00 C ATOM 184 SG CYS A 33 0.022 -1.658 0.914 1.00 0.00 S ATOM 0 H CYS A 33 0.245 -1.649 4.918 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.052 -3.897 3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.299 -1.848 2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.119 -0.852 3.155 1.00 0.00 H new ATOM 0 HG CYS A 33 0.868 -0.705 0.657 1.00 0.00 H new ATOM 189 N GLY A 34 2.880 -2.451 3.033 1.00 0.00 N ATOM 190 CA GLY A 34 4.277 -2.672 2.637 1.00 0.00 C ATOM 191 C GLY A 34 5.143 -1.420 2.451 1.00 0.00 C ATOM 192 O GLY A 34 6.179 -1.515 1.795 1.00 0.00 O ATOM 0 H GLY A 34 2.744 -1.588 3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.749 -3.304 3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.282 -3.232 1.702 1.00 0.00 H new ATOM 196 N LYS A 35 4.762 -0.243 2.975 1.00 0.00 N ATOM 197 CA LYS A 35 5.465 1.050 2.784 1.00 0.00 C ATOM 198 C LYS A 35 6.963 1.048 3.134 1.00 0.00 C ATOM 199 O LYS A 35 7.704 1.911 2.663 1.00 0.00 O ATOM 200 CB LYS A 35 4.688 2.150 3.534 1.00 0.00 C ATOM 201 CG LYS A 35 5.174 3.580 3.243 1.00 0.00 C ATOM 202 CD LYS A 35 6.097 4.133 4.344 1.00 0.00 C ATOM 203 CE LYS A 35 6.954 5.295 3.823 1.00 0.00 C ATOM 204 NZ LYS A 35 8.128 4.808 3.050 1.00 0.00 N ATOM 0 H LYS A 35 3.932 -0.156 3.562 1.00 0.00 H new ATOM 0 HA LYS A 35 5.470 1.252 1.713 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.633 2.077 3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.763 1.965 4.606 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.705 3.592 2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.311 4.237 3.135 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.497 4.471 5.188 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.745 3.337 4.712 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.345 5.942 3.191 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.296 5.900 4.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.000 5.004 3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.040 3.783 2.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.166 5.295 2.132 1.00 0.00 H new ATOM 218 N THR A 36 7.426 0.058 3.894 1.00 0.00 N ATOM 219 CA THR A 36 8.848 -0.258 4.116 1.00 0.00 C ATOM 220 C THR A 36 9.651 -0.512 2.825 1.00 0.00 C ATOM 221 O THR A 36 10.875 -0.353 2.841 1.00 0.00 O ATOM 222 CB THR A 36 8.979 -1.478 5.045 1.00 0.00 C ATOM 223 OG1 THR A 36 8.230 -2.560 4.529 1.00 0.00 O ATOM 224 CG2 THR A 36 8.449 -1.186 6.451 1.00 0.00 C ATOM 0 H THR A 36 6.802 -0.575 4.395 1.00 0.00 H new ATOM 0 HA THR A 36 9.278 0.632 4.576 1.00 0.00 H new ATOM 0 HB THR A 36 10.041 -1.719 5.100 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.319 -3.333 5.124 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.561 -2.074 7.074 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.013 -0.362 6.889 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.395 -0.914 6.393 1.00 0.00 H new ATOM 232 N GLY A 37 9.004 -0.848 1.697 1.00 0.00 N ATOM 233 CA GLY A 37 9.662 -0.971 0.385 1.00 0.00 C ATOM 234 C GLY A 37 8.781 -1.253 -0.851 1.00 0.00 C ATOM 235 O GLY A 37 9.329 -1.448 -1.937 1.00 0.00 O ATOM 0 H GLY A 37 8.003 -1.043 1.669 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.209 -0.047 0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.400 -1.770 0.457 1.00 0.00 H new ATOM 239 N HIS A 38 7.448 -1.311 -0.724 1.00 0.00 N ATOM 240 CA HIS A 38 6.523 -1.644 -1.822 1.00 0.00 C ATOM 241 C HIS A 38 6.402 -0.567 -2.921 1.00 0.00 C ATOM 242 O HIS A 38 6.919 0.548 -2.791 1.00 0.00 O ATOM 243 CB HIS A 38 5.138 -1.998 -1.243 1.00 0.00 C ATOM 244 CG HIS A 38 4.248 -0.847 -0.816 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.525 0.506 -0.814 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.944 -0.977 -0.428 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.411 1.165 -0.450 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.410 0.300 -0.201 1.00 0.00 N ATOM 0 H HIS A 38 6.972 -1.125 0.159 1.00 0.00 H new ATOM 0 HA HIS A 38 6.956 -2.506 -2.329 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.600 -2.582 -1.990 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.289 -2.646 -0.380 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.421 0.932 -1.049 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.412 -1.910 -0.315 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.330 2.239 -0.369 1.00 0.00 H new ATOM 256 N VAL A 39 5.624 -0.877 -3.965 1.00 0.00 N ATOM 257 CA VAL A 39 5.303 0.007 -5.102 1.00 0.00 C ATOM 258 C VAL A 39 3.793 -0.052 -5.383 1.00 0.00 C ATOM 259 O VAL A 39 3.154 -1.087 -5.177 1.00 0.00 O ATOM 260 CB VAL A 39 6.121 -0.404 -6.354 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.984 0.603 -7.505 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.626 -0.524 -6.062 1.00 0.00 C ATOM 0 H VAL A 39 5.179 -1.791 -4.048 1.00 0.00 H new ATOM 0 HA VAL A 39 5.573 1.033 -4.852 1.00 0.00 H new ATOM 0 HB VAL A 39 5.706 -1.371 -6.638 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.577 0.266 -8.356 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.937 0.679 -7.799 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.341 1.580 -7.178 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.151 -0.814 -6.972 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.007 0.436 -5.714 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.788 -1.279 -5.293 1.00 0.00 H new ATOM 272 N MET A 40 3.213 1.040 -5.898 1.00 0.00 N ATOM 273 CA MET A 40 1.787 1.140 -6.273 1.00 0.00 C ATOM 274 C MET A 40 1.343 0.129 -7.351 1.00 0.00 C ATOM 275 O MET A 40 0.151 -0.155 -7.486 1.00 0.00 O ATOM 276 CB MET A 40 1.451 2.581 -6.699 1.00 0.00 C ATOM 277 CG MET A 40 1.692 3.608 -5.582 1.00 0.00 C ATOM 278 SD MET A 40 0.723 3.344 -4.068 1.00 0.00 S ATOM 279 CE MET A 40 1.453 4.615 -3.001 1.00 0.00 C ATOM 0 H MET A 40 3.730 1.902 -6.072 1.00 0.00 H new ATOM 0 HA MET A 40 1.219 0.876 -5.381 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.054 2.848 -7.567 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.407 2.628 -7.010 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.751 3.598 -5.323 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.468 4.602 -5.969 1.00 0.00 H new ATOM 0 HE1 MET A 40 0.970 4.591 -2.024 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.519 4.423 -2.883 1.00 0.00 H new ATOM 0 HE3 MET A 40 1.309 5.596 -3.453 1.00 0.00 H new ATOM 289 N ALA A 41 2.293 -0.488 -8.061 1.00 0.00 N ATOM 290 CA ALA A 41 2.080 -1.652 -8.927 1.00 0.00 C ATOM 291 C ALA A 41 1.532 -2.901 -8.191 1.00 0.00 C ATOM 292 O ALA A 41 0.994 -3.800 -8.845 1.00 0.00 O ATOM 293 CB ALA A 41 3.409 -1.961 -9.628 1.00 0.00 C ATOM 0 H ALA A 41 3.265 -0.180 -8.048 1.00 0.00 H new ATOM 0 HA ALA A 41 1.301 -1.399 -9.647 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.284 -2.824 -10.281 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.717 -1.099 -10.220 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.172 -2.179 -8.881 1.00 0.00 H new ATOM 299 N LYS A 42 1.619 -2.953 -6.849 1.00 0.00 N ATOM 300 CA LYS A 42 1.084 -4.046 -6.010 1.00 0.00 C ATOM 301 C LYS A 42 0.274 -3.558 -4.805 1.00 0.00 C ATOM 302 O LYS A 42 -0.801 -4.116 -4.594 1.00 0.00 O ATOM 303 CB LYS A 42 2.242 -4.971 -5.587 1.00 0.00 C ATOM 304 CG LYS A 42 1.856 -6.206 -4.746 1.00 0.00 C ATOM 305 CD LYS A 42 1.112 -7.340 -5.478 1.00 0.00 C ATOM 306 CE LYS A 42 -0.391 -7.155 -5.761 1.00 0.00 C ATOM 307 NZ LYS A 42 -1.190 -6.926 -4.527 1.00 0.00 N ATOM 0 H LYS A 42 2.073 -2.220 -6.304 1.00 0.00 H new ATOM 0 HA LYS A 42 0.369 -4.606 -6.613 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.752 -5.315 -6.487 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.962 -4.381 -5.019 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.767 -6.621 -4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.233 -5.871 -3.917 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.613 -7.507 -6.431 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.232 -8.251 -4.891 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.527 -6.311 -6.437 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.770 -8.039 -6.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.187 -7.159 -4.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.828 -7.530 -3.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.114 -5.928 -4.245 1.00 0.00 H new ATOM 321 N CYS A 43 0.726 -2.529 -4.075 1.00 0.00 N ATOM 322 CA CYS A 43 0.100 -1.905 -2.888 1.00 0.00 C ATOM 323 C CYS A 43 -1.152 -2.638 -2.304 1.00 0.00 C ATOM 324 O CYS A 43 -2.296 -2.296 -2.642 1.00 0.00 O ATOM 325 CB CYS A 43 -0.117 -0.416 -3.195 1.00 0.00 C ATOM 326 SG CYS A 43 -0.686 0.478 -1.728 1.00 0.00 S ATOM 0 H CYS A 43 1.606 -2.072 -4.313 1.00 0.00 H new ATOM 0 HA CYS A 43 0.791 -2.010 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.814 0.024 -3.554 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.849 -0.310 -3.996 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.372 -0.195 -0.661 1.00 0.00 H new ATOM 331 N PRO A 44 -0.942 -3.703 -1.495 1.00 0.00 N ATOM 332 CA PRO A 44 -1.992 -4.509 -0.859 1.00 0.00 C ATOM 333 C PRO A 44 -3.093 -3.787 -0.065 1.00 0.00 C ATOM 334 O PRO A 44 -4.144 -4.391 0.139 1.00 0.00 O ATOM 335 CB PRO A 44 -1.255 -5.496 0.051 1.00 0.00 C ATOM 336 CG PRO A 44 0.071 -5.708 -0.668 1.00 0.00 C ATOM 337 CD PRO A 44 0.358 -4.325 -1.244 1.00 0.00 C ATOM 0 HA PRO A 44 -2.567 -4.957 -1.670 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.110 -5.090 1.052 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.806 -6.430 0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.855 -6.034 0.015 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.007 -6.465 -1.449 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.946 -3.728 -0.546 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.936 -4.400 -2.165 1.00 0.00 H new ATOM 345 N GLU A 45 -2.935 -2.530 0.374 1.00 0.00 N ATOM 346 CA GLU A 45 -3.977 -1.786 1.120 1.00 0.00 C ATOM 347 C GLU A 45 -5.323 -1.741 0.375 1.00 0.00 C ATOM 348 O GLU A 45 -6.382 -1.724 0.999 1.00 0.00 O ATOM 349 CB GLU A 45 -3.520 -0.342 1.443 1.00 0.00 C ATOM 350 CG GLU A 45 -3.594 0.052 2.931 1.00 0.00 C ATOM 351 CD GLU A 45 -4.977 -0.145 3.557 1.00 0.00 C ATOM 352 OE1 GLU A 45 -5.827 0.774 3.529 1.00 0.00 O ATOM 353 OE2 GLU A 45 -5.253 -1.233 4.107 1.00 0.00 O ATOM 0 H GLU A 45 -2.081 -1.993 0.224 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.125 -2.335 2.050 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.492 -0.218 1.102 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.133 0.353 0.869 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.866 -0.537 3.489 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.305 1.098 3.035 1.00 0.00 H new ATOM 360 N ARG A 46 -5.300 -1.764 -0.962 1.00 0.00 N ATOM 361 CA ARG A 46 -6.491 -1.811 -1.835 1.00 0.00 C ATOM 362 C ARG A 46 -7.278 -3.127 -1.741 1.00 0.00 C ATOM 363 O ARG A 46 -8.457 -3.163 -2.095 1.00 0.00 O ATOM 364 CB ARG A 46 -6.050 -1.529 -3.280 1.00 0.00 C ATOM 365 CG ARG A 46 -5.461 -0.111 -3.425 1.00 0.00 C ATOM 366 CD ARG A 46 -4.812 0.115 -4.794 1.00 0.00 C ATOM 367 NE ARG A 46 -3.655 -0.777 -4.990 1.00 0.00 N ATOM 368 CZ ARG A 46 -2.753 -0.703 -5.947 1.00 0.00 C ATOM 369 NH1 ARG A 46 -2.704 0.270 -6.810 1.00 0.00 N ATOM 370 NH2 ARG A 46 -1.846 -1.623 -6.055 1.00 0.00 N ATOM 0 H ARG A 46 -4.427 -1.750 -1.489 1.00 0.00 H new ATOM 0 HA ARG A 46 -7.185 -1.044 -1.491 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.307 -2.266 -3.585 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.903 -1.640 -3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.251 0.625 -3.275 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.720 0.053 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.546 -0.059 -5.581 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.493 1.154 -4.881 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.541 -1.531 -4.313 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.387 1.026 -6.765 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.983 0.276 -7.531 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.831 -2.404 -5.399 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.147 -1.566 -6.796 1.00 0.00 H new ATOM 384 N GLN A 47 -6.662 -4.182 -1.207 1.00 0.00 N ATOM 385 CA GLN A 47 -7.223 -5.533 -1.052 1.00 0.00 C ATOM 386 C GLN A 47 -7.399 -5.928 0.431 1.00 0.00 C ATOM 387 O GLN A 47 -8.321 -6.671 0.768 1.00 0.00 O ATOM 388 CB GLN A 47 -6.296 -6.540 -1.762 1.00 0.00 C ATOM 389 CG GLN A 47 -6.117 -6.263 -3.266 1.00 0.00 C ATOM 390 CD GLN A 47 -5.187 -7.278 -3.926 1.00 0.00 C ATOM 391 OE1 GLN A 47 -3.995 -7.054 -4.105 1.00 0.00 O ATOM 392 NE2 GLN A 47 -5.682 -8.435 -4.315 1.00 0.00 N ATOM 0 H GLN A 47 -5.708 -4.118 -0.851 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.216 -5.544 -1.502 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.319 -6.523 -1.280 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.698 -7.545 -1.632 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -7.089 -6.288 -3.758 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.716 -5.259 -3.405 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.671 -8.640 -4.175 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.076 -9.126 -4.757 1.00 0.00 H new ATOM 401 N ALA A 48 -6.556 -5.399 1.325 1.00 0.00 N ATOM 402 CA ALA A 48 -6.508 -5.680 2.765 1.00 0.00 C ATOM 403 C ALA A 48 -7.598 -4.948 3.596 1.00 0.00 C ATOM 404 O ALA A 48 -7.300 -4.332 4.626 1.00 0.00 O ATOM 405 CB ALA A 48 -5.078 -5.376 3.240 1.00 0.00 C ATOM 0 H ALA A 48 -5.846 -4.722 1.046 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.747 -6.730 2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.000 -5.573 4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.373 -6.010 2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.845 -4.329 3.046 1.00 0.00 H new ATOM 411 N GLY A 49 -8.858 -5.004 3.136 1.00 0.00 N ATOM 412 CA GLY A 49 -10.053 -4.442 3.796 1.00 0.00 C ATOM 413 C GLY A 49 -9.998 -2.938 4.015 1.00 0.00 C ATOM 414 O GLY A 49 -10.026 -2.501 5.185 1.00 0.00 O ATOM 415 OXT GLY A 49 -9.908 -2.204 3.006 1.00 0.00 O ATOM 0 H GLY A 49 -9.085 -5.463 2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -10.931 -4.678 3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.186 -4.933 4.760 1.00 0.00 H new