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 -142:sc= 1.96 USER MOD Set 1.2: A 33 CYS SG : rot -24:sc= 0.24 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.608 K(o=5,f=0.85) USER MOD Set 1.4: A 43 CYS SG : rot 49:sc= 2.97 USER MOD Set 1.5: A 47 GLN : amide:sc= 0.412 K(o=5,f=-0.49!) USER MOD Single : A 28 GLN : amide:sc= 0.739 K(o=0.74,f=-5.4!) USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= 1.08 (180deg=0.846) USER MOD Single : A 35 LYS NZ :NH3+ -134:sc= 0.529 (180deg=-0.328) 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+ -176:sc= 1.26 (180deg=1.25) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -7.947 -2.990 2.258 1.00 0.00 N ATOM 28 CA ALA A 24 -7.769 -1.554 2.538 1.00 0.00 C ATOM 29 C ALA A 24 -6.717 -1.102 3.606 1.00 0.00 C ATOM 30 O ALA A 24 -6.996 -0.146 4.340 1.00 0.00 O ATOM 31 CB ALA A 24 -9.171 -0.965 2.774 1.00 0.00 C ATOM 0 HA ALA A 24 -7.278 -1.141 1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.087 0.101 2.986 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.782 -1.111 1.883 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.639 -1.467 3.621 1.00 0.00 H new ATOM 37 N PRO A 25 -5.502 -1.694 3.728 1.00 0.00 N ATOM 38 CA PRO A 25 -4.490 -1.241 4.697 1.00 0.00 C ATOM 39 C PRO A 25 -3.906 0.161 4.422 1.00 0.00 C ATOM 40 O PRO A 25 -3.188 0.690 5.274 1.00 0.00 O ATOM 41 CB PRO A 25 -3.402 -2.319 4.694 1.00 0.00 C ATOM 42 CG PRO A 25 -3.464 -2.853 3.269 1.00 0.00 C ATOM 43 CD PRO A 25 -4.957 -2.809 2.964 1.00 0.00 C ATOM 0 HA PRO A 25 -4.958 -1.121 5.674 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.421 -1.905 4.929 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.603 -3.099 5.428 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -2.891 -2.234 2.579 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.065 -3.865 3.197 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.131 -2.670 1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.439 -3.745 3.246 1.00 0.00 H new ATOM 51 N ARG A 26 -4.237 0.815 3.295 1.00 0.00 N ATOM 52 CA ARG A 26 -3.925 2.234 3.013 1.00 0.00 C ATOM 53 C ARG A 26 -4.300 3.185 4.158 1.00 0.00 C ATOM 54 O ARG A 26 -3.591 4.166 4.381 1.00 0.00 O ATOM 55 CB ARG A 26 -4.600 2.641 1.685 1.00 0.00 C ATOM 56 CG ARG A 26 -4.398 4.105 1.249 1.00 0.00 C ATOM 57 CD ARG A 26 -2.930 4.501 1.023 1.00 0.00 C ATOM 58 NE ARG A 26 -2.312 3.730 -0.074 1.00 0.00 N ATOM 59 CZ ARG A 26 -2.358 3.995 -1.367 1.00 0.00 C ATOM 60 NH1 ARG A 26 -2.947 5.055 -1.844 1.00 0.00 N ATOM 61 NH2 ARG A 26 -1.807 3.187 -2.222 1.00 0.00 N ATOM 0 H ARG A 26 -4.742 0.363 2.533 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.843 2.326 2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.224 1.991 0.895 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.670 2.452 1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.955 4.278 0.328 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.826 4.760 2.008 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.873 5.565 0.795 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.366 4.341 1.942 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.790 2.897 0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.395 5.718 -1.211 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.960 5.222 -2.850 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.336 2.343 -1.896 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.845 3.396 -3.220 1.00 0.00 H new ATOM 75 N ARG A 27 -5.343 2.868 4.940 1.00 0.00 N ATOM 76 CA ARG A 27 -5.748 3.608 6.159 1.00 0.00 C ATOM 77 C ARG A 27 -4.657 3.736 7.240 1.00 0.00 C ATOM 78 O ARG A 27 -4.753 4.610 8.101 1.00 0.00 O ATOM 79 CB ARG A 27 -7.055 3.012 6.722 1.00 0.00 C ATOM 80 CG ARG A 27 -6.923 1.599 7.335 1.00 0.00 C ATOM 81 CD ARG A 27 -7.369 1.537 8.805 1.00 0.00 C ATOM 82 NE ARG A 27 -6.529 2.382 9.680 1.00 0.00 N ATOM 83 CZ ARG A 27 -5.450 2.025 10.354 1.00 0.00 C ATOM 84 NH1 ARG A 27 -4.988 0.809 10.365 1.00 0.00 N ATOM 85 NH2 ARG A 27 -4.777 2.901 11.037 1.00 0.00 N ATOM 0 H ARG A 27 -5.948 2.071 4.743 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.920 4.638 5.846 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.444 3.687 7.485 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.794 2.976 5.921 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.519 0.898 6.750 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.886 1.273 7.262 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.408 1.858 8.881 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.328 0.505 9.152 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.816 3.356 9.775 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.464 0.078 9.836 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.150 0.587 10.903 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.080 3.875 11.057 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.945 2.615 11.554 1.00 0.00 H new ATOM 99 N GLN A 28 -3.617 2.897 7.188 1.00 0.00 N ATOM 100 CA GLN A 28 -2.439 2.916 8.068 1.00 0.00 C ATOM 101 C GLN A 28 -1.271 3.757 7.496 1.00 0.00 C ATOM 102 O GLN A 28 -0.163 3.733 8.035 1.00 0.00 O ATOM 103 CB GLN A 28 -2.036 1.440 8.309 1.00 0.00 C ATOM 104 CG GLN A 28 -1.035 1.173 9.447 1.00 0.00 C ATOM 105 CD GLN A 28 -1.427 1.834 10.765 1.00 0.00 C ATOM 106 OE1 GLN A 28 -2.355 1.419 11.448 1.00 0.00 O ATOM 107 NE2 GLN A 28 -0.777 2.911 11.149 1.00 0.00 N ATOM 0 H GLN A 28 -3.570 2.148 6.497 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.686 3.406 9.010 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.942 0.869 8.512 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.612 1.048 7.384 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.948 0.097 9.600 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.051 1.533 9.147 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.002 3.266 10.588 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.048 3.391 12.007 1.00 0.00 H new ATOM 116 N GLY A 29 -1.470 4.458 6.371 1.00 0.00 N ATOM 117 CA GLY A 29 -0.384 5.062 5.583 1.00 0.00 C ATOM 118 C GLY A 29 0.477 4.015 4.861 1.00 0.00 C ATOM 119 O GLY A 29 1.663 4.253 4.617 1.00 0.00 O ATOM 0 H GLY A 29 -2.397 4.624 5.978 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.810 5.745 4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.250 5.656 6.241 1.00 0.00 H new ATOM 123 N CYS A 30 -0.114 2.846 4.575 1.00 0.00 N ATOM 124 CA CYS A 30 0.507 1.624 4.057 1.00 0.00 C ATOM 125 C CYS A 30 1.600 0.977 4.942 1.00 0.00 C ATOM 126 O CYS A 30 2.246 0.025 4.499 1.00 0.00 O ATOM 127 CB CYS A 30 0.948 1.849 2.597 1.00 0.00 C ATOM 128 SG CYS A 30 -0.467 1.664 1.483 1.00 0.00 S ATOM 0 H CYS A 30 -1.117 2.724 4.712 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.268 0.858 4.087 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.378 2.845 2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.727 1.134 2.330 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.084 1.074 0.390 1.00 0.00 H new ATOM 133 N TRP A 31 1.823 1.418 6.187 1.00 0.00 N ATOM 134 CA TRP A 31 2.889 0.858 7.042 1.00 0.00 C ATOM 135 C TRP A 31 2.747 -0.654 7.330 1.00 0.00 C ATOM 136 O TRP A 31 3.753 -1.343 7.515 1.00 0.00 O ATOM 137 CB TRP A 31 3.030 1.683 8.327 1.00 0.00 C ATOM 138 CG TRP A 31 4.340 1.500 9.034 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.517 0.898 10.233 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.676 1.892 8.585 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.863 0.883 10.551 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.626 1.470 9.564 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.184 2.557 7.446 1.00 0.00 C ATOM 144 CZ2 TRP A 31 8.004 1.685 9.417 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.567 2.772 7.284 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.477 2.338 8.265 1.00 0.00 C ATOM 0 H TRP A 31 1.282 2.161 6.629 1.00 0.00 H new ATOM 0 HA TRP A 31 3.814 0.936 6.471 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.906 2.738 8.084 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.222 1.415 9.008 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.728 0.491 10.848 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.244 0.486 11.410 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.500 2.906 6.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.693 1.353 10.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.931 3.274 6.400 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.536 2.506 8.134 1.00 0.00 H new ATOM 157 N LYS A 32 1.515 -1.192 7.279 1.00 0.00 N ATOM 158 CA LYS A 32 1.217 -2.642 7.333 1.00 0.00 C ATOM 159 C LYS A 32 0.989 -3.275 5.945 1.00 0.00 C ATOM 160 O LYS A 32 1.183 -4.481 5.795 1.00 0.00 O ATOM 161 CB LYS A 32 0.015 -2.851 8.277 1.00 0.00 C ATOM 162 CG LYS A 32 -0.397 -4.306 8.588 1.00 0.00 C ATOM 163 CD LYS A 32 0.526 -5.099 9.536 1.00 0.00 C ATOM 164 CE LYS A 32 1.889 -5.561 8.990 1.00 0.00 C ATOM 165 NZ LYS A 32 1.768 -6.426 7.787 1.00 0.00 N ATOM 0 H LYS A 32 0.675 -0.619 7.197 1.00 0.00 H new ATOM 0 HA LYS A 32 2.091 -3.163 7.724 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.238 -2.354 9.221 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.846 -2.342 7.844 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.397 -4.291 9.020 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.465 -4.849 7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.709 -4.484 10.417 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.017 -5.982 9.871 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.491 -4.686 8.743 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.422 -6.105 9.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.668 -6.922 7.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.010 -7.123 7.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.541 -5.839 6.959 1.00 0.00 H new ATOM 179 N CYS A 33 0.627 -2.476 4.939 1.00 0.00 N ATOM 180 CA CYS A 33 0.504 -2.874 3.533 1.00 0.00 C ATOM 181 C CYS A 33 1.862 -3.312 2.942 1.00 0.00 C ATOM 182 O CYS A 33 1.985 -4.383 2.341 1.00 0.00 O ATOM 183 CB CYS A 33 -0.049 -1.650 2.789 1.00 0.00 C ATOM 184 SG CYS A 33 -0.354 -2.015 1.051 1.00 0.00 S ATOM 0 H CYS A 33 0.402 -1.492 5.087 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.157 -3.735 3.433 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.976 -1.324 3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.658 -0.824 2.870 1.00 0.00 H new ATOM 0 HG CYS A 33 0.399 -3.007 0.677 1.00 0.00 H new ATOM 189 N GLY A 34 2.891 -2.482 3.155 1.00 0.00 N ATOM 190 CA GLY A 34 4.259 -2.705 2.677 1.00 0.00 C ATOM 191 C GLY A 34 5.100 -1.443 2.445 1.00 0.00 C ATOM 192 O GLY A 34 6.108 -1.529 1.748 1.00 0.00 O ATOM 0 H GLY A 34 2.791 -1.613 3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.777 -3.336 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.210 -3.263 1.742 1.00 0.00 H new ATOM 196 N LYS A 35 4.722 -0.273 2.988 1.00 0.00 N ATOM 197 CA LYS A 35 5.389 1.044 2.804 1.00 0.00 C ATOM 198 C LYS A 35 6.915 1.036 2.993 1.00 0.00 C ATOM 199 O LYS A 35 7.616 1.857 2.401 1.00 0.00 O ATOM 200 CB LYS A 35 4.730 2.028 3.782 1.00 0.00 C ATOM 201 CG LYS A 35 5.098 3.512 3.665 1.00 0.00 C ATOM 202 CD LYS A 35 4.550 4.145 2.375 1.00 0.00 C ATOM 203 CE LYS A 35 4.557 5.679 2.421 1.00 0.00 C ATOM 204 NZ LYS A 35 3.649 6.210 3.475 1.00 0.00 N ATOM 0 H LYS A 35 3.906 -0.208 3.597 1.00 0.00 H new ATOM 0 HA LYS A 35 5.254 1.338 1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.650 1.941 3.666 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.969 1.703 4.795 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.706 4.051 4.527 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.183 3.619 3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.147 3.808 1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.532 3.795 2.207 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.572 6.031 2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.255 6.072 1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.078 6.986 3.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.020 5.451 3.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.214 6.564 4.273 1.00 0.00 H new ATOM 218 N THR A 36 7.431 0.087 3.774 1.00 0.00 N ATOM 219 CA THR A 36 8.862 -0.208 3.960 1.00 0.00 C ATOM 220 C THR A 36 9.626 -0.542 2.665 1.00 0.00 C ATOM 221 O THR A 36 10.854 -0.416 2.645 1.00 0.00 O ATOM 222 CB THR A 36 9.034 -1.367 4.957 1.00 0.00 C ATOM 223 OG1 THR A 36 8.279 -2.485 4.531 1.00 0.00 O ATOM 224 CG2 THR A 36 8.546 -0.998 6.360 1.00 0.00 C ATOM 0 H THR A 36 6.836 -0.532 4.325 1.00 0.00 H new ATOM 0 HA THR A 36 9.298 0.715 4.342 1.00 0.00 H new ATOM 0 HB THR A 36 10.100 -1.593 4.993 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.394 -3.220 5.169 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.687 -1.847 7.029 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.115 -0.145 6.730 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.488 -0.739 6.321 1.00 0.00 H new ATOM 232 N GLY A 37 8.943 -0.920 1.573 1.00 0.00 N ATOM 233 CA GLY A 37 9.573 -1.156 0.262 1.00 0.00 C ATOM 234 C GLY A 37 8.655 -1.406 -0.950 1.00 0.00 C ATOM 235 O GLY A 37 9.168 -1.522 -2.066 1.00 0.00 O ATOM 0 H GLY A 37 7.934 -1.071 1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.200 -0.294 0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.236 -2.015 0.361 1.00 0.00 H new ATOM 239 N HIS A 38 7.329 -1.505 -0.783 1.00 0.00 N ATOM 240 CA HIS A 38 6.377 -1.745 -1.878 1.00 0.00 C ATOM 241 C HIS A 38 6.234 -0.553 -2.849 1.00 0.00 C ATOM 242 O HIS A 38 6.677 0.565 -2.565 1.00 0.00 O ATOM 243 CB HIS A 38 5.011 -2.199 -1.317 1.00 0.00 C ATOM 244 CG HIS A 38 4.078 -1.135 -0.769 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.286 0.228 -0.694 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.811 -1.364 -0.302 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.171 0.800 -0.209 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.239 -0.134 0.055 1.00 0.00 N ATOM 0 H HIS A 38 6.881 -1.420 0.129 1.00 0.00 H new ATOM 0 HA HIS A 38 6.792 -2.553 -2.481 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.484 -2.730 -2.110 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.199 -2.920 -0.522 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.140 0.717 -0.961 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.333 -2.329 -0.222 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.041 1.861 -0.053 1.00 0.00 H new ATOM 256 N VAL A 39 5.533 -0.780 -3.963 1.00 0.00 N ATOM 257 CA VAL A 39 5.287 0.196 -5.044 1.00 0.00 C ATOM 258 C VAL A 39 3.796 0.174 -5.413 1.00 0.00 C ATOM 259 O VAL A 39 3.111 -0.828 -5.196 1.00 0.00 O ATOM 260 CB VAL A 39 6.187 -0.132 -6.265 1.00 0.00 C ATOM 261 CG1 VAL A 39 6.098 0.916 -7.386 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.672 -0.224 -5.880 1.00 0.00 C ATOM 0 H VAL A 39 5.101 -1.685 -4.150 1.00 0.00 H new ATOM 0 HA VAL A 39 5.541 1.202 -4.709 1.00 0.00 H new ATOM 0 HB VAL A 39 5.809 -1.091 -6.619 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.752 0.625 -8.208 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.070 0.979 -7.744 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.409 1.887 -7.001 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.264 -0.455 -6.766 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.999 0.728 -5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.807 -1.011 -5.138 1.00 0.00 H new ATOM 272 N MET A 40 3.278 1.253 -6.010 1.00 0.00 N ATOM 273 CA MET A 40 1.884 1.358 -6.489 1.00 0.00 C ATOM 274 C MET A 40 1.486 0.302 -7.546 1.00 0.00 C ATOM 275 O MET A 40 0.301 0.090 -7.789 1.00 0.00 O ATOM 276 CB MET A 40 1.621 2.776 -7.025 1.00 0.00 C ATOM 277 CG MET A 40 1.742 3.860 -5.944 1.00 0.00 C ATOM 278 SD MET A 40 0.550 3.715 -4.584 1.00 0.00 S ATOM 279 CE MET A 40 1.091 5.109 -3.557 1.00 0.00 C ATOM 0 H MET A 40 3.823 2.098 -6.180 1.00 0.00 H new ATOM 0 HA MET A 40 1.254 1.153 -5.623 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.326 2.991 -7.828 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.622 2.814 -7.460 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.750 3.829 -5.530 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.620 4.836 -6.413 1.00 0.00 H new ATOM 0 HE1 MET A 40 0.463 5.172 -2.668 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.129 4.960 -3.258 1.00 0.00 H new ATOM 0 HE3 MET A 40 1.007 6.035 -4.126 1.00 0.00 H new ATOM 289 N ALA A 41 2.456 -0.404 -8.142 1.00 0.00 N ATOM 290 CA ALA A 41 2.236 -1.593 -8.973 1.00 0.00 C ATOM 291 C ALA A 41 1.795 -2.853 -8.182 1.00 0.00 C ATOM 292 O ALA A 41 1.363 -3.836 -8.790 1.00 0.00 O ATOM 293 CB ALA A 41 3.537 -1.861 -9.743 1.00 0.00 C ATOM 0 H ALA A 41 3.442 -0.156 -8.057 1.00 0.00 H new ATOM 0 HA ALA A 41 1.403 -1.387 -9.645 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.412 -2.741 -10.374 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.775 -0.999 -10.366 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.349 -2.034 -9.037 1.00 0.00 H new ATOM 299 N LYS A 42 1.893 -2.834 -6.841 1.00 0.00 N ATOM 300 CA LYS A 42 1.628 -3.970 -5.933 1.00 0.00 C ATOM 301 C LYS A 42 0.671 -3.595 -4.794 1.00 0.00 C ATOM 302 O LYS A 42 -0.213 -4.381 -4.473 1.00 0.00 O ATOM 303 CB LYS A 42 2.982 -4.501 -5.408 1.00 0.00 C ATOM 304 CG LYS A 42 3.033 -6.002 -5.065 1.00 0.00 C ATOM 305 CD LYS A 42 2.208 -6.440 -3.844 1.00 0.00 C ATOM 306 CE LYS A 42 2.543 -7.892 -3.483 1.00 0.00 C ATOM 307 NZ LYS A 42 1.759 -8.363 -2.312 1.00 0.00 N ATOM 0 H LYS A 42 2.171 -1.992 -6.337 1.00 0.00 H new ATOM 0 HA LYS A 42 1.119 -4.760 -6.485 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.746 -4.294 -6.158 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.250 -3.936 -4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.689 -6.565 -5.933 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.073 -6.281 -4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.420 -5.787 -2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.144 -6.346 -4.060 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.340 -8.536 -4.339 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.608 -7.976 -3.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.061 -9.325 -2.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.919 -7.724 -1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.747 -8.371 -2.552 1.00 0.00 H new ATOM 321 N CYS A 43 0.767 -2.380 -4.246 1.00 0.00 N ATOM 322 CA CYS A 43 -0.119 -1.858 -3.197 1.00 0.00 C ATOM 323 C CYS A 43 -1.643 -2.121 -3.418 1.00 0.00 C ATOM 324 O CYS A 43 -2.304 -2.555 -2.467 1.00 0.00 O ATOM 325 CB CYS A 43 0.250 -0.379 -2.993 1.00 0.00 C ATOM 326 SG CYS A 43 -0.711 0.332 -1.640 1.00 0.00 S ATOM 0 H CYS A 43 1.484 -1.711 -4.527 1.00 0.00 H new ATOM 0 HA CYS A 43 0.050 -2.416 -2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.315 -0.290 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.064 0.178 -3.911 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.648 -0.452 -0.605 1.00 0.00 H new ATOM 331 N PRO A 44 -2.220 -1.962 -4.635 1.00 0.00 N ATOM 332 CA PRO A 44 -3.608 -2.338 -4.946 1.00 0.00 C ATOM 333 C PRO A 44 -4.008 -3.783 -4.602 1.00 0.00 C ATOM 334 O PRO A 44 -5.149 -4.022 -4.207 1.00 0.00 O ATOM 335 CB PRO A 44 -3.783 -2.079 -6.446 1.00 0.00 C ATOM 336 CG PRO A 44 -2.796 -0.951 -6.718 1.00 0.00 C ATOM 337 CD PRO A 44 -1.632 -1.303 -5.795 1.00 0.00 C ATOM 0 HA PRO A 44 -4.268 -1.742 -4.316 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.555 -2.966 -7.038 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.805 -1.788 -6.689 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.491 -0.922 -7.764 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.220 0.025 -6.483 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.921 -1.959 -6.297 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.085 -0.408 -5.499 1.00 0.00 H new ATOM 345 N GLU A 45 -3.090 -4.751 -4.709 1.00 0.00 N ATOM 346 CA GLU A 45 -3.343 -6.161 -4.365 1.00 0.00 C ATOM 347 C GLU A 45 -3.683 -6.322 -2.875 1.00 0.00 C ATOM 348 O GLU A 45 -4.595 -7.071 -2.522 1.00 0.00 O ATOM 349 CB GLU A 45 -2.118 -7.001 -4.775 1.00 0.00 C ATOM 350 CG GLU A 45 -2.255 -8.521 -4.590 1.00 0.00 C ATOM 351 CD GLU A 45 -1.978 -9.004 -3.154 1.00 0.00 C ATOM 352 OE1 GLU A 45 -2.721 -9.874 -2.645 1.00 0.00 O ATOM 353 OE2 GLU A 45 -1.000 -8.541 -2.517 1.00 0.00 O ATOM 0 H GLU A 45 -2.141 -4.579 -5.040 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.214 -6.520 -4.914 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.898 -6.800 -5.824 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.258 -6.660 -4.198 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.263 -8.822 -4.876 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.567 -9.023 -5.270 1.00 0.00 H new ATOM 360 N ARG A 46 -3.013 -5.562 -2.001 1.00 0.00 N ATOM 361 CA ARG A 46 -3.300 -5.522 -0.559 1.00 0.00 C ATOM 362 C ARG A 46 -4.566 -4.738 -0.219 1.00 0.00 C ATOM 363 O ARG A 46 -5.238 -5.066 0.763 1.00 0.00 O ATOM 364 CB ARG A 46 -2.083 -4.970 0.201 1.00 0.00 C ATOM 365 CG ARG A 46 -0.768 -5.764 0.054 1.00 0.00 C ATOM 366 CD ARG A 46 -0.708 -7.089 0.835 1.00 0.00 C ATOM 367 NE ARG A 46 -1.548 -8.144 0.233 1.00 0.00 N ATOM 368 CZ ARG A 46 -2.680 -8.632 0.704 1.00 0.00 C ATOM 369 NH1 ARG A 46 -3.172 -8.321 1.867 1.00 0.00 N ATOM 370 NH2 ARG A 46 -3.425 -9.405 -0.016 1.00 0.00 N ATOM 0 H ARG A 46 -2.246 -4.949 -2.277 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.491 -6.546 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.905 -3.948 -0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.335 -4.919 1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.608 -5.977 -1.003 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.057 -5.131 0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.325 -7.434 0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.030 -6.916 1.862 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.216 -8.540 -0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.677 -7.665 2.471 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.053 -8.733 2.175 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.141 -9.647 -0.965 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.297 -9.773 0.365 1.00 0.00 H new ATOM 384 N GLN A 47 -4.940 -3.754 -1.043 1.00 0.00 N ATOM 385 CA GLN A 47 -6.228 -3.066 -0.902 1.00 0.00 C ATOM 386 C GLN A 47 -7.401 -4.009 -1.219 1.00 0.00 C ATOM 387 O GLN A 47 -8.371 -4.039 -0.460 1.00 0.00 O ATOM 388 CB GLN A 47 -6.305 -1.778 -1.745 1.00 0.00 C ATOM 389 CG GLN A 47 -5.129 -0.795 -1.589 1.00 0.00 C ATOM 390 CD GLN A 47 -4.525 -0.745 -0.189 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.173 -0.414 0.794 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.275 -1.116 -0.043 1.00 0.00 N ATOM 0 H GLN A 47 -4.368 -3.415 -1.816 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.308 -2.763 0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.380 -2.059 -2.795 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.226 -1.255 -1.489 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.348 -1.068 -2.298 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.470 0.204 -1.860 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.727 -1.394 -0.857 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.851 -1.127 0.885 1.00 0.00 H new ATOM 401 N ALA A 48 -7.287 -4.818 -2.277 1.00 0.00 N ATOM 402 CA ALA A 48 -8.316 -5.766 -2.712 1.00 0.00 C ATOM 403 C ALA A 48 -8.383 -7.073 -1.887 1.00 0.00 C ATOM 404 O ALA A 48 -9.474 -7.624 -1.711 1.00 0.00 O ATOM 405 CB ALA A 48 -8.053 -6.081 -4.191 1.00 0.00 C ATOM 0 H ALA A 48 -6.456 -4.832 -2.869 1.00 0.00 H new ATOM 0 HA ALA A 48 -9.286 -5.295 -2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -8.802 -6.786 -4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.110 -5.162 -4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.061 -6.519 -4.299 1.00 0.00 H new ATOM 411 N GLY A 49 -7.243 -7.571 -1.381 1.00 0.00 N ATOM 412 CA GLY A 49 -7.108 -8.879 -0.715 1.00 0.00 C ATOM 413 C GLY A 49 -6.974 -8.780 0.796 1.00 0.00 C ATOM 414 O GLY A 49 -8.007 -8.550 1.457 1.00 0.00 O ATOM 415 OXT GLY A 49 -5.846 -8.920 1.313 1.00 0.00 O ATOM 0 H GLY A 49 -6.362 -7.059 -1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.977 -9.491 -0.955 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.235 -9.394 -1.116 1.00 0.00 H new