USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 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 -86:sc= 2.29 USER MOD Set 1.2: A 33 CYS SG : rot 106:sc= -0.326 USER MOD Set 1.3: A 38 HIS : no HD1:sc= -0.31 K(o=6.5,f=2.2) USER MOD Set 1.4: A 42 LYS NZ :NH3+ 173:sc= 2.5 (180deg=2.22) USER MOD Set 1.5: A 43 CYS SG : rot 110:sc= 0.0448 USER MOD Set 1.6: A 47 GLN : amide:sc= 2.31 K(o=6.5,f=-2.2!) USER MOD Single : A 28 GLN : amide:sc= 1.29 K(o=1.3,f=-8.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -110:sc= 0.715 (180deg=0) 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 -6.026 5.994 -2.735 1.00 0.00 N ATOM 28 CA ALA A 24 -5.883 6.887 -1.576 1.00 0.00 C ATOM 29 C ALA A 24 -5.247 6.165 -0.361 1.00 0.00 C ATOM 30 O ALA A 24 -5.905 5.971 0.667 1.00 0.00 O ATOM 31 CB ALA A 24 -7.255 7.509 -1.263 1.00 0.00 C ATOM 0 HA ALA A 24 -5.187 7.691 -1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.165 8.175 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.603 8.075 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.970 6.718 -1.036 1.00 0.00 H new ATOM 37 N PRO A 25 -3.966 5.741 -0.452 1.00 0.00 N ATOM 38 CA PRO A 25 -3.302 4.929 0.577 1.00 0.00 C ATOM 39 C PRO A 25 -3.167 5.598 1.959 1.00 0.00 C ATOM 40 O PRO A 25 -2.955 4.903 2.958 1.00 0.00 O ATOM 41 CB PRO A 25 -1.942 4.540 -0.015 1.00 0.00 C ATOM 42 CG PRO A 25 -1.666 5.620 -1.057 1.00 0.00 C ATOM 43 CD PRO A 25 -3.059 5.964 -1.573 1.00 0.00 C ATOM 0 HA PRO A 25 -3.921 4.061 0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.166 4.517 0.750 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.973 3.549 -0.467 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.173 6.487 -0.618 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.019 5.255 -1.855 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.105 6.999 -1.913 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.327 5.337 -2.423 1.00 0.00 H new ATOM 51 N ARG A 26 -3.367 6.924 2.044 1.00 0.00 N ATOM 52 CA ARG A 26 -3.450 7.746 3.271 1.00 0.00 C ATOM 53 C ARG A 26 -4.349 7.159 4.372 1.00 0.00 C ATOM 54 O ARG A 26 -4.063 7.383 5.548 1.00 0.00 O ATOM 55 CB ARG A 26 -3.899 9.163 2.851 1.00 0.00 C ATOM 56 CG ARG A 26 -4.035 10.232 3.954 1.00 0.00 C ATOM 57 CD ARG A 26 -2.730 10.606 4.673 1.00 0.00 C ATOM 58 NE ARG A 26 -2.382 9.648 5.739 1.00 0.00 N ATOM 59 CZ ARG A 26 -1.367 9.719 6.579 1.00 0.00 C ATOM 60 NH1 ARG A 26 -0.505 10.697 6.548 1.00 0.00 N ATOM 61 NH2 ARG A 26 -1.204 8.792 7.479 1.00 0.00 N ATOM 0 H ARG A 26 -3.483 7.491 1.204 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.464 7.770 3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.189 9.534 2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.863 9.074 2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.458 11.134 3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.750 9.875 4.696 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.918 10.649 3.947 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.827 11.603 5.102 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.995 8.839 5.838 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.603 11.441 5.858 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.267 10.718 7.214 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.860 8.013 7.533 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.420 8.845 8.129 1.00 0.00 H new ATOM 75 N ARG A 27 -5.360 6.351 4.025 1.00 0.00 N ATOM 76 CA ARG A 27 -6.196 5.580 4.977 1.00 0.00 C ATOM 77 C ARG A 27 -5.416 4.657 5.935 1.00 0.00 C ATOM 78 O ARG A 27 -5.935 4.292 6.989 1.00 0.00 O ATOM 79 CB ARG A 27 -7.286 4.806 4.207 1.00 0.00 C ATOM 80 CG ARG A 27 -6.741 3.620 3.390 1.00 0.00 C ATOM 81 CD ARG A 27 -7.857 2.826 2.699 1.00 0.00 C ATOM 82 NE ARG A 27 -8.432 3.541 1.542 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.002 3.498 0.292 1.00 0.00 C ATOM 84 NH1 ARG A 27 -6.896 2.902 -0.054 1.00 0.00 N ATOM 85 NH2 ARG A 27 -8.708 4.059 -0.645 1.00 0.00 N ATOM 0 H ARG A 27 -5.632 6.207 3.053 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.656 6.316 5.636 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.027 4.437 4.916 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.801 5.493 3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.043 3.990 2.639 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.180 2.956 4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.462 1.865 2.368 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.647 2.615 3.420 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.245 4.129 1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.322 2.443 0.653 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.605 2.895 -1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.584 4.526 -0.413 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.385 4.032 -1.612 1.00 0.00 H new ATOM 99 N GLN A 28 -4.179 4.295 5.577 1.00 0.00 N ATOM 100 CA GLN A 28 -3.275 3.419 6.342 1.00 0.00 C ATOM 101 C GLN A 28 -1.819 3.943 6.376 1.00 0.00 C ATOM 102 O GLN A 28 -1.024 3.514 7.213 1.00 0.00 O ATOM 103 CB GLN A 28 -3.313 2.025 5.684 1.00 0.00 C ATOM 104 CG GLN A 28 -2.790 0.866 6.551 1.00 0.00 C ATOM 105 CD GLN A 28 -2.408 -0.333 5.690 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.238 -0.628 5.492 1.00 0.00 O ATOM 107 NE2 GLN A 28 -3.361 -1.047 5.129 1.00 0.00 N ATOM 0 H GLN A 28 -3.758 4.618 4.706 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.614 3.386 7.377 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.342 1.806 5.398 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.728 2.061 4.765 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.924 1.198 7.123 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.554 0.572 7.271 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.339 -0.807 5.289 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.121 -1.840 4.534 1.00 0.00 H new ATOM 116 N GLY A 29 -1.436 4.829 5.446 1.00 0.00 N ATOM 117 CA GLY A 29 -0.029 5.170 5.181 1.00 0.00 C ATOM 118 C GLY A 29 0.805 3.967 4.708 1.00 0.00 C ATOM 119 O GLY A 29 2.016 3.938 4.925 1.00 0.00 O ATOM 0 H GLY A 29 -2.096 5.332 4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.012 5.953 4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.416 5.579 6.088 1.00 0.00 H new ATOM 123 N CYS A 30 0.139 2.957 4.126 1.00 0.00 N ATOM 124 CA CYS A 30 0.648 1.631 3.753 1.00 0.00 C ATOM 125 C CYS A 30 1.522 0.906 4.809 1.00 0.00 C ATOM 126 O CYS A 30 2.315 0.026 4.463 1.00 0.00 O ATOM 127 CB CYS A 30 1.300 1.738 2.364 1.00 0.00 C ATOM 128 SG CYS A 30 0.007 1.804 1.110 1.00 0.00 S ATOM 0 H CYS A 30 -0.847 3.056 3.886 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.208 0.957 3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.923 2.630 2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.952 0.882 2.188 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.345 0.595 0.785 1.00 0.00 H new ATOM 133 N TRP A 31 1.393 1.244 6.097 1.00 0.00 N ATOM 134 CA TRP A 31 2.284 0.756 7.161 1.00 0.00 C ATOM 135 C TRP A 31 2.216 -0.766 7.424 1.00 0.00 C ATOM 136 O TRP A 31 3.118 -1.326 8.053 1.00 0.00 O ATOM 137 CB TRP A 31 2.041 1.570 8.440 1.00 0.00 C ATOM 138 CG TRP A 31 3.271 1.785 9.269 1.00 0.00 C ATOM 139 CD1 TRP A 31 3.676 1.018 10.307 1.00 0.00 C ATOM 140 CD2 TRP A 31 4.292 2.821 9.116 1.00 0.00 C ATOM 141 NE1 TRP A 31 4.869 1.507 10.807 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.297 2.616 10.109 1.00 0.00 C ATOM 143 CE3 TRP A 31 4.474 3.911 8.233 1.00 0.00 C ATOM 144 CZ2 TRP A 31 6.422 3.447 10.224 1.00 0.00 C ATOM 145 CZ3 TRP A 31 5.595 4.757 8.346 1.00 0.00 C ATOM 146 CH2 TRP A 31 6.569 4.526 9.336 1.00 0.00 C ATOM 0 H TRP A 31 0.662 1.869 6.435 1.00 0.00 H new ATOM 0 HA TRP A 31 3.304 0.911 6.808 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.625 2.540 8.167 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.292 1.061 9.046 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.148 0.156 10.687 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.370 1.098 11.595 1.00 0.00 H new ATOM 0 HE3 TRP A 31 3.743 4.098 7.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.165 3.260 10.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 5.708 5.590 7.668 1.00 0.00 H new ATOM 0 HH2 TRP A 31 7.427 5.177 9.413 1.00 0.00 H new ATOM 157 N LYS A 32 1.189 -1.451 6.897 1.00 0.00 N ATOM 158 CA LYS A 32 1.030 -2.921 6.890 1.00 0.00 C ATOM 159 C LYS A 32 0.942 -3.494 5.465 1.00 0.00 C ATOM 160 O LYS A 32 1.316 -4.645 5.241 1.00 0.00 O ATOM 161 CB LYS A 32 -0.195 -3.275 7.755 1.00 0.00 C ATOM 162 CG LYS A 32 -0.347 -4.787 8.000 1.00 0.00 C ATOM 163 CD LYS A 32 -1.525 -5.129 8.927 1.00 0.00 C ATOM 164 CE LYS A 32 -1.407 -4.578 10.359 1.00 0.00 C ATOM 165 NZ LYS A 32 -0.285 -5.194 11.117 1.00 0.00 N ATOM 0 H LYS A 32 0.409 -0.977 6.442 1.00 0.00 H new ATOM 0 HA LYS A 32 1.917 -3.388 7.319 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.114 -2.764 8.715 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.096 -2.900 7.269 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.485 -5.292 7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.575 -5.174 8.435 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.442 -4.745 8.481 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.625 -6.213 8.978 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.264 -3.498 10.318 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.341 -4.756 10.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.249 -4.789 12.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.432 -6.222 11.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.612 -5.003 10.626 1.00 0.00 H new ATOM 179 N CYS A 33 0.516 -2.682 4.495 1.00 0.00 N ATOM 180 CA CYS A 33 0.569 -2.945 3.057 1.00 0.00 C ATOM 181 C CYS A 33 2.003 -3.190 2.540 1.00 0.00 C ATOM 182 O CYS A 33 2.225 -4.118 1.755 1.00 0.00 O ATOM 183 CB CYS A 33 -0.095 -1.740 2.386 1.00 0.00 C ATOM 184 SG CYS A 33 -0.110 -1.933 0.595 1.00 0.00 S ATOM 0 H CYS A 33 0.102 -1.774 4.704 1.00 0.00 H new ATOM 0 HA CYS A 33 0.044 -3.870 2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.115 -1.630 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.440 -0.829 2.654 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.313 -2.228 0.200 1.00 0.00 H new ATOM 189 N GLY A 34 2.972 -2.390 2.998 1.00 0.00 N ATOM 190 CA GLY A 34 4.399 -2.583 2.709 1.00 0.00 C ATOM 191 C GLY A 34 5.234 -1.311 2.523 1.00 0.00 C ATOM 192 O GLY A 34 6.266 -1.382 1.857 1.00 0.00 O ATOM 0 H GLY A 34 2.786 -1.579 3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.837 -3.164 3.521 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.486 -3.184 1.804 1.00 0.00 H new ATOM 196 N LYS A 35 4.837 -0.152 3.071 1.00 0.00 N ATOM 197 CA LYS A 35 5.507 1.160 2.890 1.00 0.00 C ATOM 198 C LYS A 35 7.027 1.169 3.133 1.00 0.00 C ATOM 199 O LYS A 35 7.730 2.015 2.581 1.00 0.00 O ATOM 200 CB LYS A 35 4.777 2.214 3.749 1.00 0.00 C ATOM 201 CG LYS A 35 5.245 3.658 3.495 1.00 0.00 C ATOM 202 CD LYS A 35 6.252 4.153 4.547 1.00 0.00 C ATOM 203 CE LYS A 35 7.070 5.344 4.029 1.00 0.00 C ATOM 204 NZ LYS A 35 8.176 4.903 3.137 1.00 0.00 N ATOM 0 H LYS A 35 4.015 -0.093 3.673 1.00 0.00 H new ATOM 0 HA LYS A 35 5.427 1.407 1.831 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.707 2.150 3.554 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.924 1.975 4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.700 3.719 2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.379 4.320 3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.720 4.443 5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.925 3.340 4.819 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.416 6.027 3.488 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.481 5.898 4.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.088 5.051 3.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.062 3.893 2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.153 5.456 2.256 1.00 0.00 H new ATOM 218 N THR A 36 7.544 0.216 3.910 1.00 0.00 N ATOM 219 CA THR A 36 8.986 -0.045 4.096 1.00 0.00 C ATOM 220 C THR A 36 9.767 -0.317 2.792 1.00 0.00 C ATOM 221 O THR A 36 10.987 -0.141 2.773 1.00 0.00 O ATOM 222 CB THR A 36 9.178 -1.183 5.118 1.00 0.00 C ATOM 223 OG1 THR A 36 10.514 -1.263 5.567 1.00 0.00 O ATOM 224 CG2 THR A 36 8.756 -2.565 4.606 1.00 0.00 C ATOM 0 H THR A 36 6.957 -0.421 4.449 1.00 0.00 H new ATOM 0 HA THR A 36 9.419 0.878 4.481 1.00 0.00 H new ATOM 0 HB THR A 36 8.515 -0.916 5.941 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.598 -1.994 6.214 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.923 -3.308 5.385 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.699 -2.548 4.342 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.346 -2.823 3.726 1.00 0.00 H new ATOM 232 N GLY A 37 9.104 -0.711 1.693 1.00 0.00 N ATOM 233 CA GLY A 37 9.763 -0.912 0.389 1.00 0.00 C ATOM 234 C GLY A 37 8.890 -1.314 -0.815 1.00 0.00 C ATOM 235 O GLY A 37 9.443 -1.554 -1.891 1.00 0.00 O ATOM 0 H GLY A 37 8.102 -0.899 1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.280 0.013 0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.527 -1.679 0.517 1.00 0.00 H new ATOM 239 N HIS A 38 7.563 -1.421 -0.676 1.00 0.00 N ATOM 240 CA HIS A 38 6.653 -1.819 -1.763 1.00 0.00 C ATOM 241 C HIS A 38 6.512 -0.772 -2.890 1.00 0.00 C ATOM 242 O HIS A 38 7.018 0.350 -2.794 1.00 0.00 O ATOM 243 CB HIS A 38 5.283 -2.221 -1.181 1.00 0.00 C ATOM 244 CG HIS A 38 4.309 -1.111 -0.845 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.539 0.249 -0.790 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.974 -1.289 -0.605 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.370 0.866 -0.543 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.378 -0.035 -0.422 1.00 0.00 N ATOM 0 H HIS A 38 7.083 -1.232 0.204 1.00 0.00 H new ATOM 0 HA HIS A 38 7.108 -2.683 -2.248 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.798 -2.888 -1.894 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.460 -2.798 -0.273 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.464 -2.240 -0.563 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.245 1.935 -0.454 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.394 0.156 -0.235 1.00 0.00 H new ATOM 256 N VAL A 39 5.743 -1.120 -3.928 1.00 0.00 N ATOM 257 CA VAL A 39 5.441 -0.275 -5.098 1.00 0.00 C ATOM 258 C VAL A 39 3.923 -0.100 -5.217 1.00 0.00 C ATOM 259 O VAL A 39 3.157 -1.017 -4.913 1.00 0.00 O ATOM 260 CB VAL A 39 6.040 -0.900 -6.381 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.862 -0.001 -7.612 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.546 -1.166 -6.238 1.00 0.00 C ATOM 0 H VAL A 39 5.294 -2.034 -3.982 1.00 0.00 H new ATOM 0 HA VAL A 39 5.895 0.708 -4.969 1.00 0.00 H new ATOM 0 HB VAL A 39 5.494 -1.833 -6.518 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.300 -0.487 -8.484 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.800 0.170 -7.787 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.360 0.953 -7.441 1.00 0.00 H new ATOM 0 HG21 VAL A 39 7.927 -1.605 -7.160 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.064 -0.227 -6.041 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.717 -1.855 -5.411 1.00 0.00 H new ATOM 272 N MET A 40 3.464 1.064 -5.689 1.00 0.00 N ATOM 273 CA MET A 40 2.034 1.411 -5.782 1.00 0.00 C ATOM 274 C MET A 40 1.198 0.521 -6.728 1.00 0.00 C ATOM 275 O MET A 40 -0.030 0.588 -6.679 1.00 0.00 O ATOM 276 CB MET A 40 1.875 2.902 -6.130 1.00 0.00 C ATOM 277 CG MET A 40 2.306 3.813 -4.971 1.00 0.00 C ATOM 278 SD MET A 40 1.307 3.639 -3.462 1.00 0.00 S ATOM 279 CE MET A 40 2.194 4.776 -2.364 1.00 0.00 C ATOM 0 H MET A 40 4.081 1.805 -6.023 1.00 0.00 H new ATOM 0 HA MET A 40 1.619 1.211 -4.794 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.470 3.133 -7.013 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.835 3.106 -6.384 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.347 3.602 -4.728 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.260 4.850 -5.304 1.00 0.00 H new ATOM 0 HE1 MET A 40 1.710 4.791 -1.387 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.226 4.443 -2.253 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.180 5.779 -2.791 1.00 0.00 H new ATOM 289 N ALA A 41 1.832 -0.332 -7.544 1.00 0.00 N ATOM 290 CA ALA A 41 1.179 -1.387 -8.330 1.00 0.00 C ATOM 291 C ALA A 41 0.900 -2.680 -7.525 1.00 0.00 C ATOM 292 O ALA A 41 -0.111 -3.346 -7.765 1.00 0.00 O ATOM 293 CB ALA A 41 2.071 -1.686 -9.541 1.00 0.00 C ATOM 0 H ALA A 41 2.843 -0.306 -7.679 1.00 0.00 H new ATOM 0 HA ALA A 41 0.198 -1.026 -8.638 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.612 -2.468 -10.147 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.185 -0.783 -10.140 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.050 -2.020 -9.198 1.00 0.00 H new ATOM 299 N LYS A 42 1.758 -3.028 -6.549 1.00 0.00 N ATOM 300 CA LYS A 42 1.530 -4.105 -5.558 1.00 0.00 C ATOM 301 C LYS A 42 0.463 -3.700 -4.538 1.00 0.00 C ATOM 302 O LYS A 42 -0.376 -4.506 -4.140 1.00 0.00 O ATOM 303 CB LYS A 42 2.880 -4.441 -4.875 1.00 0.00 C ATOM 304 CG LYS A 42 2.812 -5.452 -3.711 1.00 0.00 C ATOM 305 CD LYS A 42 2.460 -4.836 -2.336 1.00 0.00 C ATOM 306 CE LYS A 42 1.324 -5.625 -1.677 1.00 0.00 C ATOM 307 NZ LYS A 42 0.736 -4.946 -0.495 1.00 0.00 N ATOM 0 H LYS A 42 2.654 -2.558 -6.421 1.00 0.00 H new ATOM 0 HA LYS A 42 1.153 -4.995 -6.061 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.561 -4.832 -5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.317 -3.515 -4.501 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.071 -6.214 -3.953 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.774 -5.958 -3.631 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.339 -4.842 -1.691 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.164 -3.794 -2.461 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.539 -5.799 -2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.700 -6.602 -1.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.100 -5.474 -0.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.440 -4.909 0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.455 -3.979 -0.754 1.00 0.00 H new ATOM 321 N CYS A 43 0.524 -2.439 -4.116 1.00 0.00 N ATOM 322 CA CYS A 43 -0.207 -1.836 -3.007 1.00 0.00 C ATOM 323 C CYS A 43 -1.717 -2.202 -2.871 1.00 0.00 C ATOM 324 O CYS A 43 -2.122 -2.568 -1.763 1.00 0.00 O ATOM 325 CB CYS A 43 0.108 -0.342 -3.121 1.00 0.00 C ATOM 326 SG CYS A 43 -0.836 0.653 -1.957 1.00 0.00 S ATOM 0 H CYS A 43 1.132 -1.762 -4.576 1.00 0.00 H new ATOM 0 HA CYS A 43 0.125 -2.253 -2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.173 -0.184 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.104 -0.006 -4.136 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.042 1.113 -1.036 1.00 0.00 H new ATOM 331 N PRO A 44 -2.557 -2.203 -3.931 1.00 0.00 N ATOM 332 CA PRO A 44 -3.979 -2.572 -3.841 1.00 0.00 C ATOM 333 C PRO A 44 -4.303 -3.890 -3.110 1.00 0.00 C ATOM 334 O PRO A 44 -5.368 -3.992 -2.503 1.00 0.00 O ATOM 335 CB PRO A 44 -4.490 -2.596 -5.284 1.00 0.00 C ATOM 336 CG PRO A 44 -3.610 -1.559 -5.972 1.00 0.00 C ATOM 337 CD PRO A 44 -2.260 -1.754 -5.284 1.00 0.00 C ATOM 0 HA PRO A 44 -4.480 -1.836 -3.212 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.381 -3.582 -5.735 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.546 -2.333 -5.343 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.546 -1.731 -7.046 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.992 -0.548 -5.834 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.655 -2.489 -5.815 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.692 -0.824 -5.270 1.00 0.00 H new ATOM 345 N GLU A 45 -3.389 -4.868 -3.089 1.00 0.00 N ATOM 346 CA GLU A 45 -3.513 -6.142 -2.351 1.00 0.00 C ATOM 347 C GLU A 45 -3.797 -5.994 -0.834 1.00 0.00 C ATOM 348 O GLU A 45 -4.372 -6.906 -0.232 1.00 0.00 O ATOM 349 CB GLU A 45 -2.260 -6.984 -2.674 1.00 0.00 C ATOM 350 CG GLU A 45 -2.043 -8.289 -1.885 1.00 0.00 C ATOM 351 CD GLU A 45 -1.177 -8.102 -0.622 1.00 0.00 C ATOM 352 OE1 GLU A 45 -0.540 -9.072 -0.147 1.00 0.00 O ATOM 353 OE2 GLU A 45 -1.062 -6.973 -0.096 1.00 0.00 O ATOM 0 H GLU A 45 -2.510 -4.797 -3.602 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.409 -6.661 -2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.291 -7.236 -3.734 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.385 -6.352 -2.522 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.012 -8.696 -1.596 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.570 -9.024 -2.536 1.00 0.00 H new ATOM 360 N ARG A 46 -3.493 -4.833 -0.226 1.00 0.00 N ATOM 361 CA ARG A 46 -3.788 -4.502 1.190 1.00 0.00 C ATOM 362 C ARG A 46 -4.435 -3.119 1.379 1.00 0.00 C ATOM 363 O ARG A 46 -4.473 -2.596 2.494 1.00 0.00 O ATOM 364 CB ARG A 46 -2.509 -4.697 2.038 1.00 0.00 C ATOM 365 CG ARG A 46 -2.628 -5.915 2.972 1.00 0.00 C ATOM 366 CD ARG A 46 -1.283 -6.312 3.595 1.00 0.00 C ATOM 367 NE ARG A 46 -0.418 -6.939 2.583 1.00 0.00 N ATOM 368 CZ ARG A 46 0.834 -7.332 2.683 1.00 0.00 C ATOM 369 NH1 ARG A 46 1.604 -7.010 3.683 1.00 0.00 N ATOM 370 NH2 ARG A 46 1.327 -8.075 1.737 1.00 0.00 N ATOM 0 H ARG A 46 -3.021 -4.073 -0.716 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.550 -5.195 1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.651 -4.826 1.379 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.324 -3.801 2.630 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.341 -5.692 3.766 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.029 -6.760 2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.792 -5.431 4.008 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.447 -7.003 4.422 1.00 0.00 H new ATOM 0 HE ARG A 46 -0.852 -7.091 1.672 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.243 -6.426 4.437 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.568 -7.342 3.712 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.746 -8.340 0.941 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.295 -8.393 1.790 1.00 0.00 H new ATOM 384 N GLN A 47 -4.965 -2.541 0.298 1.00 0.00 N ATOM 385 CA GLN A 47 -5.545 -1.188 0.255 1.00 0.00 C ATOM 386 C GLN A 47 -6.869 -1.085 -0.528 1.00 0.00 C ATOM 387 O GLN A 47 -7.617 -0.134 -0.312 1.00 0.00 O ATOM 388 CB GLN A 47 -4.502 -0.230 -0.353 1.00 0.00 C ATOM 389 CG GLN A 47 -3.419 0.196 0.653 1.00 0.00 C ATOM 390 CD GLN A 47 -3.850 1.330 1.574 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.019 1.650 1.731 1.00 0.00 O ATOM 392 NE2 GLN A 47 -2.914 2.039 2.162 1.00 0.00 N ATOM 0 H GLN A 47 -5.006 -3.015 -0.604 1.00 0.00 H new ATOM 0 HA GLN A 47 -5.794 -0.917 1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -4.027 -0.713 -1.207 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.009 0.658 -0.731 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.139 -0.666 1.259 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -2.528 0.503 0.106 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.933 1.787 2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.168 2.841 2.738 1.00 0.00 H new ATOM 401 N ALA A 48 -7.172 -2.040 -1.419 1.00 0.00 N ATOM 402 CA ALA A 48 -8.330 -2.109 -2.328 1.00 0.00 C ATOM 403 C ALA A 48 -8.549 -0.926 -3.310 1.00 0.00 C ATOM 404 O ALA A 48 -9.280 -1.080 -4.292 1.00 0.00 O ATOM 405 CB ALA A 48 -9.590 -2.435 -1.512 1.00 0.00 C ATOM 0 H ALA A 48 -6.565 -2.852 -1.533 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.093 -2.914 -3.024 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -10.451 -2.488 -2.178 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -9.460 -3.394 -1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -9.754 -1.655 -0.768 1.00 0.00 H new ATOM 411 N GLY A 49 -7.908 0.231 -3.097 1.00 0.00 N ATOM 412 CA GLY A 49 -7.974 1.430 -3.945 1.00 0.00 C ATOM 413 C GLY A 49 -7.328 2.636 -3.289 1.00 0.00 C ATOM 414 O GLY A 49 -7.943 3.719 -3.281 1.00 0.00 O ATOM 415 OXT GLY A 49 -6.193 2.527 -2.786 1.00 0.00 O ATOM 0 H GLY A 49 -7.299 0.363 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.480 1.228 -4.895 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.016 1.656 -4.170 1.00 0.00 H new