USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 1 HIS N :NH3+ 161:sc= 0.00356 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0389 X(o=-0.039,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0212 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -11.486 -9.940 13.214 1.00 0.00 N ATOM 2 CA HIS A 1 -11.602 -8.458 13.391 1.00 0.00 C ATOM 3 C HIS A 1 -13.047 -8.002 13.154 1.00 0.00 C ATOM 4 O HIS A 1 -13.813 -8.666 12.482 1.00 0.00 O ATOM 5 CB HIS A 1 -10.669 -7.850 12.337 1.00 0.00 C ATOM 6 CG HIS A 1 -9.485 -7.218 13.016 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.559 -5.974 13.627 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.192 -7.644 13.189 1.00 0.00 C ATOM 9 CE1 HIS A 1 -8.342 -5.699 14.133 1.00 0.00 C ATOM 10 NE2 HIS A 1 -7.472 -6.683 13.895 1.00 0.00 N ATOM 0 H1 HIS A 1 -10.490 -10.194 13.057 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.835 -10.420 14.068 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.052 -10.237 12.394 1.00 0.00 H new ATOM 0 HA HIS A 1 -11.333 -8.147 14.400 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -10.334 -8.622 11.644 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -11.205 -7.105 11.749 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.793 -8.582 12.832 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -8.099 -4.792 14.667 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -6.491 -6.723 14.171 1.00 0.00 H new ATOM 17 N SER A 2 -13.417 -6.868 13.698 1.00 0.00 N ATOM 18 CA SER A 2 -14.810 -6.353 13.506 1.00 0.00 C ATOM 19 C SER A 2 -14.776 -4.897 13.020 1.00 0.00 C ATOM 20 O SER A 2 -15.598 -4.084 13.403 1.00 0.00 O ATOM 21 CB SER A 2 -15.460 -6.446 14.889 1.00 0.00 C ATOM 22 OG SER A 2 -15.571 -7.813 15.265 1.00 0.00 O ATOM 0 H SER A 2 -12.813 -6.275 14.268 1.00 0.00 H new ATOM 0 HA SER A 2 -15.362 -6.922 12.758 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.863 -5.903 15.621 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.445 -5.980 14.873 1.00 0.00 H new ATOM 0 HG SER A 2 -15.985 -7.876 16.151 1.00 0.00 H new ATOM 28 N VAL A 3 -13.833 -4.564 12.171 1.00 0.00 N ATOM 29 CA VAL A 3 -13.742 -3.162 11.652 1.00 0.00 C ATOM 30 C VAL A 3 -14.005 -3.140 10.140 1.00 0.00 C ATOM 31 O VAL A 3 -13.231 -2.603 9.367 1.00 0.00 O ATOM 32 CB VAL A 3 -12.314 -2.688 11.966 1.00 0.00 C ATOM 33 CG1 VAL A 3 -12.149 -2.519 13.478 1.00 0.00 C ATOM 34 CG2 VAL A 3 -11.287 -3.706 11.452 1.00 0.00 C ATOM 0 H VAL A 3 -13.122 -5.203 11.815 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.483 -2.510 12.114 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.145 -1.733 11.468 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.136 -2.183 13.698 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.863 -1.780 13.842 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.330 -3.473 13.973 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.281 -3.356 11.682 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.455 -4.668 11.935 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.394 -3.818 10.373 1.00 0.00 H new ATOM 44 N SER A 4 -15.099 -3.718 9.718 1.00 0.00 N ATOM 45 CA SER A 4 -15.433 -3.737 8.259 1.00 0.00 C ATOM 46 C SER A 4 -16.005 -2.388 7.816 1.00 0.00 C ATOM 47 O SER A 4 -15.867 -1.991 6.673 1.00 0.00 O ATOM 48 CB SER A 4 -16.476 -4.846 8.094 1.00 0.00 C ATOM 49 OG SER A 4 -16.003 -5.800 7.152 1.00 0.00 O ATOM 0 H SER A 4 -15.779 -4.180 10.322 1.00 0.00 H new ATOM 0 HA SER A 4 -14.550 -3.917 7.646 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.666 -5.328 9.053 1.00 0.00 H new ATOM 0 HB3 SER A 4 -17.423 -4.424 7.757 1.00 0.00 H new ATOM 0 HG SER A 4 -16.668 -6.512 7.046 1.00 0.00 H new ATOM 55 N HIS A 5 -16.638 -1.680 8.712 1.00 0.00 N ATOM 56 CA HIS A 5 -17.223 -0.349 8.356 1.00 0.00 C ATOM 57 C HIS A 5 -16.252 0.780 8.732 1.00 0.00 C ATOM 58 O HIS A 5 -16.650 1.807 9.250 1.00 0.00 O ATOM 59 CB HIS A 5 -18.512 -0.244 9.175 1.00 0.00 C ATOM 60 CG HIS A 5 -19.581 -1.112 8.565 1.00 0.00 C ATOM 61 ND1 HIS A 5 -20.440 -1.877 9.338 1.00 0.00 N ATOM 62 CD2 HIS A 5 -19.945 -1.342 7.261 1.00 0.00 C ATOM 63 CE1 HIS A 5 -21.271 -2.524 8.500 1.00 0.00 C ATOM 64 NE2 HIS A 5 -21.013 -2.234 7.222 1.00 0.00 N ATOM 0 H HIS A 5 -16.777 -1.965 9.681 1.00 0.00 H new ATOM 0 HA HIS A 5 -17.413 -0.259 7.286 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -18.325 -0.552 10.204 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -18.848 0.792 9.208 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -19.474 -0.898 6.396 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -22.052 -3.197 8.822 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -21.494 -2.589 6.396 1.00 0.00 H new ATOM 72 N ALA A 6 -14.982 0.598 8.472 1.00 0.00 N ATOM 73 CA ALA A 6 -13.978 1.656 8.808 1.00 0.00 C ATOM 74 C ALA A 6 -12.893 1.738 7.720 1.00 0.00 C ATOM 75 O ALA A 6 -11.752 2.054 8.001 1.00 0.00 O ATOM 76 CB ALA A 6 -13.373 1.212 10.142 1.00 0.00 C ATOM 0 H ALA A 6 -14.595 -0.241 8.040 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.429 2.646 8.871 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.624 1.937 10.461 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -14.159 1.148 10.895 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.905 0.235 10.022 1.00 0.00 H new ATOM 82 N ARG A 7 -13.250 1.458 6.482 1.00 0.00 N ATOM 83 CA ARG A 7 -12.257 1.511 5.355 1.00 0.00 C ATOM 84 C ARG A 7 -10.935 0.822 5.745 1.00 0.00 C ATOM 85 O ARG A 7 -9.889 1.444 5.747 1.00 0.00 O ATOM 86 CB ARG A 7 -12.038 3.005 5.085 1.00 0.00 C ATOM 87 CG ARG A 7 -13.184 3.547 4.226 1.00 0.00 C ATOM 88 CD ARG A 7 -12.908 5.008 3.862 1.00 0.00 C ATOM 89 NE ARG A 7 -14.196 5.519 3.307 1.00 0.00 N ATOM 90 CZ ARG A 7 -14.750 6.587 3.817 1.00 0.00 C ATOM 91 NH1 ARG A 7 -15.393 6.509 4.953 1.00 0.00 N ATOM 92 NH2 ARG A 7 -14.659 7.729 3.189 1.00 0.00 N ATOM 0 H ARG A 7 -14.195 1.193 6.204 1.00 0.00 H new ATOM 0 HA ARG A 7 -12.620 0.986 4.472 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -11.987 3.551 6.027 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -11.086 3.157 4.576 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -13.287 2.949 3.320 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -14.126 3.469 4.768 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -12.600 5.581 4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.104 5.087 3.130 1.00 0.00 H new ATOM 0 HE ARG A 7 -14.644 5.034 2.529 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -15.462 5.615 5.440 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -15.826 7.342 5.352 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -14.157 7.785 2.303 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -15.090 8.564 3.585 1.00 0.00 H new ATOM 106 N PRO A 8 -11.029 -0.450 6.068 1.00 0.00 N ATOM 107 CA PRO A 8 -9.825 -1.230 6.464 1.00 0.00 C ATOM 108 C PRO A 8 -8.933 -1.510 5.244 1.00 0.00 C ATOM 109 O PRO A 8 -7.719 -1.502 5.341 1.00 0.00 O ATOM 110 CB PRO A 8 -10.406 -2.527 7.025 1.00 0.00 C ATOM 111 CG PRO A 8 -11.748 -2.666 6.377 1.00 0.00 C ATOM 112 CD PRO A 8 -12.250 -1.273 6.096 1.00 0.00 C ATOM 0 HA PRO A 8 -9.194 -0.705 7.181 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.766 -3.378 6.793 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.495 -2.482 8.110 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.673 -3.242 5.455 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.438 -3.200 7.031 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.784 -1.226 5.147 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.941 -0.935 6.868 1.00 0.00 H new ATOM 120 N ARG A 9 -9.526 -1.754 4.103 1.00 0.00 N ATOM 121 CA ARG A 9 -8.724 -2.032 2.874 1.00 0.00 C ATOM 122 C ARG A 9 -9.424 -1.419 1.649 1.00 0.00 C ATOM 123 O ARG A 9 -10.102 -0.415 1.770 1.00 0.00 O ATOM 124 CB ARG A 9 -8.653 -3.565 2.779 1.00 0.00 C ATOM 125 CG ARG A 9 -10.067 -4.157 2.702 1.00 0.00 C ATOM 126 CD ARG A 9 -10.002 -5.577 2.127 1.00 0.00 C ATOM 127 NE ARG A 9 -9.252 -6.379 3.139 1.00 0.00 N ATOM 128 CZ ARG A 9 -9.868 -6.855 4.187 1.00 0.00 C ATOM 129 NH1 ARG A 9 -10.515 -7.989 4.106 1.00 0.00 N ATOM 130 NH2 ARG A 9 -9.837 -6.196 5.316 1.00 0.00 N ATOM 0 H ARG A 9 -10.537 -1.773 3.970 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.725 -1.597 2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.081 -3.856 1.898 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -8.129 -3.967 3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.518 -4.176 3.694 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.701 -3.529 2.076 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.001 -5.982 1.966 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.495 -5.588 1.162 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.256 -6.555 3.011 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.538 -8.501 3.224 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.996 -8.361 4.925 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.332 -5.312 5.377 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.318 -6.566 6.136 1.00 0.00 H new ATOM 144 N TRP A 10 -9.259 -2.009 0.480 1.00 0.00 N ATOM 145 CA TRP A 10 -9.902 -1.472 -0.769 1.00 0.00 C ATOM 146 C TRP A 10 -9.271 -0.126 -1.160 1.00 0.00 C ATOM 147 O TRP A 10 -8.596 -0.023 -2.166 1.00 0.00 O ATOM 148 CB TRP A 10 -11.396 -1.313 -0.446 1.00 0.00 C ATOM 149 CG TRP A 10 -12.189 -1.331 -1.716 1.00 0.00 C ATOM 150 CD1 TRP A 10 -12.353 -0.273 -2.544 1.00 0.00 C ATOM 151 CD2 TRP A 10 -12.926 -2.437 -2.313 1.00 0.00 C ATOM 152 NE1 TRP A 10 -13.144 -0.661 -3.613 1.00 0.00 N ATOM 153 CE2 TRP A 10 -13.522 -1.985 -3.514 1.00 0.00 C ATOM 154 CE3 TRP A 10 -13.133 -3.776 -1.933 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -14.296 -2.831 -4.310 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -13.912 -4.629 -2.732 1.00 0.00 C ATOM 157 CH2 TRP A 10 -14.491 -4.158 -3.917 1.00 0.00 C ATOM 0 H TRP A 10 -8.699 -2.850 0.339 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.757 -2.142 -1.616 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.724 -2.119 0.211 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.566 -0.378 0.087 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.936 0.712 -2.396 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.414 -0.044 -4.379 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.690 -4.150 -1.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.741 -2.463 -5.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.065 -5.655 -2.431 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.088 -4.820 -4.527 1.00 0.00 H new ATOM 168 N PHE A 11 -9.475 0.898 -0.368 1.00 0.00 N ATOM 169 CA PHE A 11 -8.878 2.231 -0.686 1.00 0.00 C ATOM 170 C PHE A 11 -7.432 2.312 -0.172 1.00 0.00 C ATOM 171 O PHE A 11 -6.659 3.137 -0.620 1.00 0.00 O ATOM 172 CB PHE A 11 -9.762 3.252 0.034 1.00 0.00 C ATOM 173 CG PHE A 11 -10.834 3.744 -0.910 1.00 0.00 C ATOM 174 CD1 PHE A 11 -12.063 3.076 -0.984 1.00 0.00 C ATOM 175 CD2 PHE A 11 -10.596 4.865 -1.716 1.00 0.00 C ATOM 176 CE1 PHE A 11 -13.054 3.529 -1.863 1.00 0.00 C ATOM 177 CE2 PHE A 11 -11.589 5.318 -2.594 1.00 0.00 C ATOM 178 CZ PHE A 11 -12.817 4.650 -2.668 1.00 0.00 C ATOM 0 H PHE A 11 -10.031 0.867 0.487 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.840 2.412 -1.760 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.218 2.798 0.914 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.158 4.089 0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.246 2.212 -0.363 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.648 5.379 -1.660 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -14.001 3.014 -1.920 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.407 6.183 -3.214 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.582 4.999 -3.346 1.00 0.00 H new ATOM 188 N TRP A 12 -7.055 1.462 0.759 1.00 0.00 N ATOM 189 CA TRP A 12 -5.654 1.501 1.289 1.00 0.00 C ATOM 190 C TRP A 12 -4.700 0.669 0.416 1.00 0.00 C ATOM 191 O TRP A 12 -3.581 0.396 0.807 1.00 0.00 O ATOM 192 CB TRP A 12 -5.733 0.909 2.701 1.00 0.00 C ATOM 193 CG TRP A 12 -6.246 1.936 3.664 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.126 1.685 4.659 1.00 0.00 C ATOM 195 CD2 TRP A 12 -5.927 3.358 3.751 1.00 0.00 C ATOM 196 NE1 TRP A 12 -7.370 2.858 5.348 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.656 3.917 4.827 1.00 0.00 C ATOM 198 CE3 TRP A 12 -5.087 4.210 3.008 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -6.555 5.269 5.155 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -4.984 5.572 3.337 1.00 0.00 C ATOM 201 CH2 TRP A 12 -5.717 6.100 4.408 1.00 0.00 C ATOM 0 H TRP A 12 -7.655 0.747 1.171 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.263 2.519 1.289 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.389 0.039 2.702 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.747 0.565 3.015 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.567 0.724 4.880 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.002 2.932 6.145 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.518 3.814 2.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.122 5.671 5.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.336 6.216 2.761 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.634 7.148 4.656 1.00 0.00 H new ATOM 212 N PHE A 13 -5.118 0.276 -0.765 1.00 0.00 N ATOM 213 CA PHE A 13 -4.214 -0.522 -1.650 1.00 0.00 C ATOM 214 C PHE A 13 -3.033 0.341 -2.093 1.00 0.00 C ATOM 215 O PHE A 13 -1.890 -0.071 -2.028 1.00 0.00 O ATOM 216 CB PHE A 13 -5.076 -0.934 -2.850 1.00 0.00 C ATOM 217 CG PHE A 13 -4.195 -1.501 -3.940 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.558 -2.733 -3.757 1.00 0.00 C ATOM 219 CD2 PHE A 13 -4.013 -0.789 -5.132 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.740 -3.255 -4.765 1.00 0.00 C ATOM 221 CE2 PHE A 13 -3.196 -1.311 -6.141 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.559 -2.545 -5.959 1.00 0.00 C ATOM 0 H PHE A 13 -6.041 0.473 -1.151 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.800 -1.395 -1.145 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.813 -1.676 -2.543 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.628 -0.073 -3.226 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.698 -3.281 -2.837 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.503 0.163 -5.273 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.248 -4.206 -4.622 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.057 -0.762 -7.061 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.929 -2.949 -6.738 1.00 0.00 H new ATOM 232 N SER A 14 -3.307 1.542 -2.524 1.00 0.00 N ATOM 233 CA SER A 14 -2.208 2.461 -2.955 1.00 0.00 C ATOM 234 C SER A 14 -1.276 2.730 -1.772 1.00 0.00 C ATOM 235 O SER A 14 -0.075 2.849 -1.925 1.00 0.00 O ATOM 236 CB SER A 14 -2.897 3.750 -3.413 1.00 0.00 C ATOM 237 OG SER A 14 -3.831 4.169 -2.424 1.00 0.00 O ATOM 0 H SER A 14 -4.247 1.930 -2.597 1.00 0.00 H new ATOM 0 HA SER A 14 -1.603 2.037 -3.757 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.155 4.531 -3.581 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.407 3.585 -4.362 1.00 0.00 H new ATOM 0 HG SER A 14 -4.270 4.995 -2.717 1.00 0.00 H new ATOM 243 N LEU A 15 -1.830 2.794 -0.590 1.00 0.00 N ATOM 244 CA LEU A 15 -1.001 3.023 0.631 1.00 0.00 C ATOM 245 C LEU A 15 -0.051 1.836 0.828 1.00 0.00 C ATOM 246 O LEU A 15 1.112 2.008 1.141 1.00 0.00 O ATOM 247 CB LEU A 15 -2.006 3.111 1.784 1.00 0.00 C ATOM 248 CG LEU A 15 -1.278 3.455 3.086 1.00 0.00 C ATOM 249 CD1 LEU A 15 -1.281 4.970 3.287 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.992 2.783 4.260 1.00 0.00 C ATOM 0 H LEU A 15 -2.830 2.697 -0.416 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.389 3.923 0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.757 3.870 1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.533 2.163 1.892 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.249 3.098 3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.763 5.215 4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.773 5.449 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.309 5.328 3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.475 3.027 5.188 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.020 3.140 4.313 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.990 1.702 4.117 1.00 0.00 H new ATOM 262 N LEU A 16 -0.541 0.634 0.627 1.00 0.00 N ATOM 263 CA LEU A 16 0.323 -0.577 0.778 1.00 0.00 C ATOM 264 C LEU A 16 1.447 -0.543 -0.260 1.00 0.00 C ATOM 265 O LEU A 16 2.584 -0.869 0.027 1.00 0.00 O ATOM 266 CB LEU A 16 -0.613 -1.768 0.533 1.00 0.00 C ATOM 267 CG LEU A 16 0.032 -3.054 1.062 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.998 -3.851 1.865 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.523 -3.899 -0.117 1.00 0.00 C ATOM 0 H LEU A 16 -1.507 0.441 0.364 1.00 0.00 H new ATOM 0 HA LEU A 16 0.796 -0.635 1.758 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.569 -1.599 1.029 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.820 -1.866 -0.533 1.00 0.00 H new ATOM 0 HG LEU A 16 0.875 -2.799 1.705 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.538 -4.765 2.241 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.349 -3.250 2.704 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.841 -4.106 1.223 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.982 -4.814 0.257 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.320 -4.153 -0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.257 -3.333 -0.690 1.00 0.00 H new ATOM 281 N LEU A 17 1.130 -0.125 -1.455 1.00 0.00 N ATOM 282 CA LEU A 17 2.166 -0.031 -2.528 1.00 0.00 C ATOM 283 C LEU A 17 3.239 0.979 -2.113 1.00 0.00 C ATOM 284 O LEU A 17 4.413 0.808 -2.387 1.00 0.00 O ATOM 285 CB LEU A 17 1.415 0.452 -3.774 1.00 0.00 C ATOM 286 CG LEU A 17 2.098 -0.091 -5.031 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.432 -1.404 -5.450 1.00 0.00 C ATOM 288 CD2 LEU A 17 1.965 0.929 -6.165 1.00 0.00 C ATOM 0 H LEU A 17 0.192 0.158 -1.738 1.00 0.00 H new ATOM 0 HA LEU A 17 2.668 -0.981 -2.712 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.378 0.117 -3.738 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.397 1.542 -3.800 1.00 0.00 H new ATOM 0 HG LEU A 17 3.153 -0.269 -4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.919 -1.790 -6.345 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.525 -2.132 -4.644 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.377 -1.226 -5.659 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.451 0.543 -7.061 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.910 1.106 -6.373 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.439 1.865 -5.870 1.00 0.00 H new ATOM 300 N LEU A 18 2.832 2.018 -1.434 1.00 0.00 N ATOM 301 CA LEU A 18 3.803 3.050 -0.963 1.00 0.00 C ATOM 302 C LEU A 18 4.632 2.494 0.198 1.00 0.00 C ATOM 303 O LEU A 18 5.810 2.774 0.323 1.00 0.00 O ATOM 304 CB LEU A 18 2.946 4.235 -0.501 1.00 0.00 C ATOM 305 CG LEU A 18 3.797 5.508 -0.476 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.030 6.653 -1.141 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.112 5.883 0.975 1.00 0.00 C ATOM 0 H LEU A 18 1.860 2.198 -1.183 1.00 0.00 H new ATOM 0 HA LEU A 18 4.504 3.346 -1.744 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.097 4.366 -1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.540 4.038 0.491 1.00 0.00 H new ATOM 0 HG LEU A 18 4.726 5.331 -1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.638 7.558 -1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.805 6.389 -2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.100 6.830 -0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.718 6.789 0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.182 6.057 1.516 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.661 5.070 1.450 1.00 0.00 H new ATOM 319 N ALA A 19 4.021 1.697 1.038 1.00 0.00 N ATOM 320 CA ALA A 19 4.762 1.098 2.193 1.00 0.00 C ATOM 321 C ALA A 19 5.910 0.222 1.675 1.00 0.00 C ATOM 322 O ALA A 19 7.003 0.237 2.211 1.00 0.00 O ATOM 323 CB ALA A 19 3.730 0.249 2.940 1.00 0.00 C ATOM 0 H ALA A 19 3.038 1.434 0.974 1.00 0.00 H new ATOM 0 HA ALA A 19 5.201 1.856 2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.202 -0.223 3.802 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.911 0.885 3.277 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.341 -0.520 2.273 1.00 0.00 H new ATOM 329 N ALA A 20 5.668 -0.529 0.626 1.00 0.00 N ATOM 330 CA ALA A 20 6.743 -1.395 0.052 1.00 0.00 C ATOM 331 C ALA A 20 7.899 -0.522 -0.452 1.00 0.00 C ATOM 332 O ALA A 20 9.057 -0.851 -0.278 1.00 0.00 O ATOM 333 CB ALA A 20 6.082 -2.139 -1.111 1.00 0.00 C ATOM 0 H ALA A 20 4.771 -0.578 0.143 1.00 0.00 H new ATOM 0 HA ALA A 20 7.157 -2.086 0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.811 -2.797 -1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.248 -2.732 -0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.715 -1.419 -1.842 1.00 0.00 H new ATOM 339 N GLY A 21 7.586 0.598 -1.064 1.00 0.00 N ATOM 340 CA GLY A 21 8.657 1.508 -1.571 1.00 0.00 C ATOM 341 C GLY A 21 9.452 2.073 -0.388 1.00 0.00 C ATOM 342 O GLY A 21 10.655 2.230 -0.462 1.00 0.00 O ATOM 0 H GLY A 21 6.633 0.919 -1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.322 0.965 -2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.215 2.321 -2.147 1.00 0.00 H new ATOM 346 N VAL A 22 8.787 2.371 0.706 1.00 0.00 N ATOM 347 CA VAL A 22 9.503 2.919 1.905 1.00 0.00 C ATOM 348 C VAL A 22 10.528 1.895 2.413 1.00 0.00 C ATOM 349 O VAL A 22 11.646 2.241 2.747 1.00 0.00 O ATOM 350 CB VAL A 22 8.409 3.164 2.958 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.042 3.665 4.260 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.423 4.219 2.442 1.00 0.00 C ATOM 0 H VAL A 22 7.780 2.258 0.820 1.00 0.00 H new ATOM 0 HA VAL A 22 10.049 3.835 1.678 1.00 0.00 H new ATOM 0 HB VAL A 22 7.882 2.228 3.145 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.262 3.837 5.001 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.741 2.918 4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.574 4.597 4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.649 4.390 3.190 1.00 0.00 H new ATOM 0 HG22 VAL A 22 7.955 5.151 2.250 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.963 3.867 1.519 1.00 0.00 H new ATOM 362 N GLY A 23 10.156 0.635 2.460 1.00 0.00 N ATOM 363 CA GLY A 23 11.104 -0.419 2.931 1.00 0.00 C ATOM 364 C GLY A 23 12.303 -0.490 1.979 1.00 0.00 C ATOM 365 O GLY A 23 13.436 -0.606 2.406 1.00 0.00 O ATOM 0 H GLY A 23 9.233 0.294 2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.442 -0.194 3.942 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.600 -1.385 2.971 1.00 0.00 H new ATOM 369 N ILE A 24 12.061 -0.411 0.691 1.00 0.00 N ATOM 370 CA ILE A 24 13.188 -0.462 -0.292 1.00 0.00 C ATOM 371 C ILE A 24 14.056 0.796 -0.152 1.00 0.00 C ATOM 372 O ILE A 24 15.262 0.732 -0.271 1.00 0.00 O ATOM 373 CB ILE A 24 12.524 -0.519 -1.676 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.791 -1.858 -1.847 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.587 -0.377 -2.771 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.778 -3.022 -1.701 1.00 0.00 C ATOM 0 H ILE A 24 11.133 -0.314 0.280 1.00 0.00 H new ATOM 0 HA ILE A 24 13.840 -1.321 -0.131 1.00 0.00 H new ATOM 0 HB ILE A 24 11.809 0.299 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.000 -1.946 -1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.313 -1.897 -2.826 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.109 -0.418 -3.750 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.100 0.578 -2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.309 -1.189 -2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.248 -3.966 -1.824 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.553 -2.939 -2.463 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.236 -2.989 -0.712 1.00 0.00 H new ATOM 388 N TYR A 25 13.456 1.935 0.118 1.00 0.00 N ATOM 389 CA TYR A 25 14.267 3.183 0.284 1.00 0.00 C ATOM 390 C TYR A 25 15.207 3.036 1.489 1.00 0.00 C ATOM 391 O TYR A 25 16.256 3.649 1.547 1.00 0.00 O ATOM 392 CB TYR A 25 13.259 4.308 0.519 1.00 0.00 C ATOM 393 CG TYR A 25 13.904 5.628 0.167 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.634 6.330 1.134 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.774 6.147 -1.126 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.232 7.552 0.807 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.373 7.370 -1.453 1.00 0.00 C ATOM 398 CZ TYR A 25 15.101 8.072 -0.486 1.00 0.00 C ATOM 399 OH TYR A 25 15.691 9.278 -0.808 1.00 0.00 O ATOM 0 H TYR A 25 12.449 2.052 0.229 1.00 0.00 H new ATOM 0 HA TYR A 25 14.888 3.387 -0.589 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.369 4.150 -0.090 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.936 4.313 1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.735 5.929 2.131 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.212 5.605 -1.872 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.795 8.094 1.552 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.273 7.771 -2.451 1.00 0.00 H new ATOM 0 HH TYR A 25 15.504 9.494 -1.746 1.00 0.00 H new ATOM 409 N LEU A 26 14.847 2.209 2.441 1.00 0.00 N ATOM 410 CA LEU A 26 15.731 1.995 3.626 1.00 0.00 C ATOM 411 C LEU A 26 16.833 0.987 3.263 1.00 0.00 C ATOM 412 O LEU A 26 17.866 0.927 3.901 1.00 0.00 O ATOM 413 CB LEU A 26 14.817 1.424 4.715 1.00 0.00 C ATOM 414 CG LEU A 26 13.893 2.527 5.242 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.594 1.903 5.756 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.587 3.272 6.385 1.00 0.00 C ATOM 0 H LEU A 26 13.979 1.674 2.447 1.00 0.00 H new ATOM 0 HA LEU A 26 16.219 2.912 3.956 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.225 0.602 4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.416 1.017 5.530 1.00 0.00 H new ATOM 0 HG LEU A 26 13.667 3.226 4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.937 2.688 6.131 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.099 1.372 4.943 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.820 1.204 6.561 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.930 4.057 6.760 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.814 2.573 7.190 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.512 3.718 6.020 1.00 0.00 H new ATOM 428 N LEU A 27 16.617 0.198 2.230 1.00 0.00 N ATOM 429 CA LEU A 27 17.640 -0.804 1.808 1.00 0.00 C ATOM 430 C LEU A 27 17.813 -0.802 0.273 1.00 0.00 C ATOM 431 O LEU A 27 17.733 -1.844 -0.352 1.00 0.00 O ATOM 432 CB LEU A 27 17.062 -2.141 2.281 1.00 0.00 C ATOM 433 CG LEU A 27 18.201 -3.124 2.563 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.602 -3.029 4.036 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.735 -4.549 2.252 1.00 0.00 C ATOM 0 H LEU A 27 15.770 0.210 1.662 1.00 0.00 H new ATOM 0 HA LEU A 27 18.625 -0.596 2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.466 -1.992 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.396 -2.549 1.521 1.00 0.00 H new ATOM 0 HG LEU A 27 19.058 -2.877 1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.413 -3.729 4.238 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.934 -2.015 4.258 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.745 -3.276 4.663 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.546 -5.249 2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.878 -4.797 2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.448 -4.617 1.203 1.00 0.00 H new ATOM 447 N PRO A 28 18.039 0.366 -0.299 1.00 0.00 N ATOM 448 CA PRO A 28 18.212 0.479 -1.763 1.00 0.00 C ATOM 449 C PRO A 28 19.693 0.363 -2.159 1.00 0.00 C ATOM 450 O PRO A 28 20.014 0.079 -3.298 1.00 0.00 O ATOM 451 CB PRO A 28 17.675 1.876 -2.061 1.00 0.00 C ATOM 452 CG PRO A 28 17.816 2.654 -0.779 1.00 0.00 C ATOM 453 CD PRO A 28 18.152 1.684 0.334 1.00 0.00 C ATOM 0 HA PRO A 28 17.702 -0.309 -2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.237 2.347 -2.868 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.634 1.834 -2.380 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.599 3.406 -0.876 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.891 3.184 -0.553 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.156 1.855 0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.463 1.785 1.173 1.00 0.00 H new ATOM 461 N ASN A 29 20.596 0.581 -1.231 1.00 0.00 N ATOM 462 CA ASN A 29 22.052 0.484 -1.557 1.00 0.00 C ATOM 463 C ASN A 29 22.455 -0.980 -1.778 1.00 0.00 C ATOM 464 O ASN A 29 23.249 -1.285 -2.647 1.00 0.00 O ATOM 465 CB ASN A 29 22.772 1.060 -0.334 1.00 0.00 C ATOM 466 CG ASN A 29 24.267 1.196 -0.634 1.00 0.00 C ATOM 467 OD1 ASN A 29 25.073 0.457 -0.107 1.00 0.00 O ATOM 468 ND2 ASN A 29 24.675 2.118 -1.464 1.00 0.00 N ATOM 0 H ASN A 29 20.385 0.822 -0.262 1.00 0.00 H new ATOM 0 HA ASN A 29 22.305 1.022 -2.471 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.353 2.033 -0.077 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.622 0.410 0.528 1.00 0.00 H new ATOM 0 HD21 ASN A 29 25.669 2.216 -1.668 1.00 0.00 H new ATOM 0 HD22 ASN A 29 23.999 2.740 -1.908 1.00 0.00 H new ATOM 475 N ARG A 30 21.909 -1.884 -1.001 1.00 0.00 N ATOM 476 CA ARG A 30 22.255 -3.330 -1.164 1.00 0.00 C ATOM 477 C ARG A 30 21.096 -4.220 -0.685 1.00 0.00 C ATOM 478 O ARG A 30 20.319 -3.766 0.144 1.00 0.00 O ATOM 479 CB ARG A 30 23.509 -3.548 -0.303 1.00 0.00 C ATOM 480 CG ARG A 30 23.200 -3.265 1.173 1.00 0.00 C ATOM 481 CD ARG A 30 22.963 -4.587 1.911 1.00 0.00 C ATOM 482 NE ARG A 30 21.757 -4.348 2.754 1.00 0.00 N ATOM 483 CZ ARG A 30 21.815 -4.530 4.047 1.00 0.00 C ATOM 484 NH1 ARG A 30 22.329 -3.604 4.814 1.00 0.00 N ATOM 485 NH2 ARG A 30 21.360 -5.639 4.570 1.00 0.00 N ATOM 486 OXT ARG A 30 21.005 -5.339 -1.160 1.00 0.00 O ATOM 0 H ARG A 30 21.238 -1.682 -0.260 1.00 0.00 H new ATOM 0 HA ARG A 30 22.435 -3.592 -2.207 1.00 0.00 H new ATOM 0 HB2 ARG A 30 23.863 -4.573 -0.417 1.00 0.00 H new ATOM 0 HB3 ARG A 30 24.311 -2.894 -0.645 1.00 0.00 H new ATOM 0 HG2 ARG A 30 24.028 -2.724 1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 30 22.319 -2.628 1.255 1.00 0.00 H new ATOM 0 HD2 ARG A 30 22.799 -5.406 1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 30 23.824 -4.858 2.522 1.00 0.00 H new ATOM 0 HE ARG A 30 20.885 -4.042 2.321 1.00 0.00 H new ATOM 0 HH11 ARG A 30 22.684 -2.741 4.403 1.00 0.00 H new ATOM 0 HH12 ARG A 30 22.375 -3.745 5.823 1.00 0.00 H new ATOM 0 HH21 ARG A 30 20.961 -6.360 3.969 1.00 0.00 H new ATOM 0 HH22 ARG A 30 21.404 -5.783 5.579 1.00 0.00 H new TER 500 ARG A 30