USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 655 SER OG : rot 80:sc= -0.968 USER MOD Set 1.2: A 677 THR OG1 : rot 131:sc= 0.943 USER MOD Single : A 654 TYR OH : rot 122:sc= 0.0145 USER MOD Single : A 657 GLN : amide:sc= -0.184 X(o=-0.18,f=0) USER MOD Single : A 661 TYR OH : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot 15:sc= -2.71 USER MOD Single : A 664 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 150:sc= -1.23 (180deg=-3.54!) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 10.154 -1.192 2.269 1.00 0.00 N ATOM 32 CA TYR A 654 9.556 -2.481 2.600 1.00 0.00 C ATOM 33 C TYR A 654 8.058 -2.439 2.425 1.00 0.00 C ATOM 34 O TYR A 654 7.488 -3.233 1.677 1.00 0.00 O ATOM 35 CB TYR A 654 9.897 -2.876 4.036 1.00 0.00 C ATOM 36 CG TYR A 654 9.862 -1.707 4.995 1.00 0.00 C ATOM 37 CD1 TYR A 654 10.886 -0.772 5.003 1.00 0.00 C ATOM 38 CD2 TYR A 654 8.811 -1.539 5.890 1.00 0.00 C ATOM 39 CE1 TYR A 654 10.869 0.298 5.877 1.00 0.00 C ATOM 40 CE2 TYR A 654 8.785 -0.470 6.766 1.00 0.00 C ATOM 41 CZ TYR A 654 9.816 0.444 6.755 1.00 0.00 C ATOM 42 OH TYR A 654 9.795 1.510 7.626 1.00 0.00 O ATOM 0 HA TYR A 654 9.967 -3.226 1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 654 9.194 -3.637 4.374 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.889 -3.326 4.057 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.711 -0.882 4.314 1.00 0.00 H new ATOM 0 HD2 TYR A 654 8.002 -2.255 5.901 1.00 0.00 H new ATOM 0 HE1 TYR A 654 11.676 1.016 5.872 1.00 0.00 H new ATOM 0 HE2 TYR A 654 7.962 -0.352 7.455 1.00 0.00 H new ATOM 0 HH TYR A 654 8.979 2.033 7.483 1.00 0.00 H new ATOM 52 N SER A 655 7.420 -1.493 3.092 1.00 0.00 N ATOM 53 CA SER A 655 5.983 -1.344 2.970 1.00 0.00 C ATOM 54 C SER A 655 5.650 -0.663 1.656 1.00 0.00 C ATOM 55 O SER A 655 4.615 -0.013 1.522 1.00 0.00 O ATOM 56 CB SER A 655 5.411 -0.551 4.138 1.00 0.00 C ATOM 57 OG SER A 655 4.748 -1.409 5.049 1.00 0.00 O ATOM 0 H SER A 655 7.870 -0.824 3.717 1.00 0.00 H new ATOM 0 HA SER A 655 5.530 -2.335 2.987 1.00 0.00 H new ATOM 0 HB2 SER A 655 6.213 -0.019 4.650 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.715 0.201 3.767 1.00 0.00 H new ATOM 0 HG SER A 655 5.408 -1.848 5.625 1.00 0.00 H new ATOM 63 N ALA A 656 6.541 -0.829 0.685 1.00 0.00 N ATOM 64 CA ALA A 656 6.363 -0.260 -0.628 1.00 0.00 C ATOM 65 C ALA A 656 6.085 -1.363 -1.616 1.00 0.00 C ATOM 66 O ALA A 656 5.206 -1.241 -2.469 1.00 0.00 O ATOM 67 CB ALA A 656 7.597 0.511 -1.060 1.00 0.00 C ATOM 0 H ALA A 656 7.403 -1.363 0.795 1.00 0.00 H new ATOM 0 HA ALA A 656 5.522 0.432 -0.595 1.00 0.00 H new ATOM 0 HB1 ALA A 656 7.435 0.929 -2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.788 1.318 -0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 656 8.455 -0.160 -1.084 1.00 0.00 H new ATOM 73 N GLN A 657 6.828 -2.456 -1.488 1.00 0.00 N ATOM 74 CA GLN A 657 6.622 -3.579 -2.380 1.00 0.00 C ATOM 75 C GLN A 657 5.223 -4.128 -2.161 1.00 0.00 C ATOM 76 O GLN A 657 4.525 -4.494 -3.105 1.00 0.00 O ATOM 77 CB GLN A 657 7.679 -4.668 -2.151 1.00 0.00 C ATOM 78 CG GLN A 657 7.219 -6.069 -2.534 1.00 0.00 C ATOM 79 CD GLN A 657 8.275 -7.123 -2.266 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.002 -8.147 -1.638 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.491 -6.879 -2.742 1.00 0.00 N ATOM 0 H GLN A 657 7.561 -2.584 -0.791 1.00 0.00 H new ATOM 0 HA GLN A 657 6.724 -3.243 -3.412 1.00 0.00 H new ATOM 0 HB2 GLN A 657 8.571 -4.420 -2.726 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.966 -4.666 -1.099 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.315 -6.316 -1.977 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.956 -6.085 -3.592 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.674 -6.018 -3.257 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.242 -7.553 -2.593 1.00 0.00 H new ATOM 90 N TRP A 658 4.818 -4.149 -0.900 1.00 0.00 N ATOM 91 CA TRP A 658 3.495 -4.613 -0.525 1.00 0.00 C ATOM 92 C TRP A 658 2.487 -3.481 -0.691 1.00 0.00 C ATOM 93 O TRP A 658 1.277 -3.700 -0.688 1.00 0.00 O ATOM 94 CB TRP A 658 3.507 -5.114 0.924 1.00 0.00 C ATOM 95 CG TRP A 658 2.920 -6.481 1.089 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.312 -7.448 1.969 1.00 0.00 C ATOM 97 CD2 TRP A 658 1.831 -7.029 0.349 1.00 0.00 C ATOM 98 NE1 TRP A 658 2.528 -8.567 1.818 1.00 0.00 N ATOM 99 CE2 TRP A 658 1.610 -8.332 0.828 1.00 0.00 C ATOM 100 CE3 TRP A 658 1.023 -6.536 -0.673 1.00 0.00 C ATOM 101 CZ2 TRP A 658 0.607 -9.152 0.316 1.00 0.00 C ATOM 102 CZ3 TRP A 658 0.027 -7.350 -1.183 1.00 0.00 C ATOM 103 CH2 TRP A 658 -0.173 -8.645 -0.687 1.00 0.00 C ATOM 0 H TRP A 658 5.394 -3.847 -0.114 1.00 0.00 H new ATOM 0 HA TRP A 658 3.205 -5.439 -1.174 1.00 0.00 H new ATOM 0 HB2 TRP A 658 4.534 -5.122 1.289 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.953 -4.412 1.547 1.00 0.00 H new ATOM 0 HD1 TRP A 658 4.119 -7.349 2.679 1.00 0.00 H new ATOM 0 HE1 TRP A 658 2.615 -9.430 2.354 1.00 0.00 H new ATOM 0 HE3 TRP A 658 1.171 -5.538 -1.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 0.451 -10.151 0.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 -0.606 -6.981 -1.976 1.00 0.00 H new ATOM 0 HH2 TRP A 658 -0.959 -9.256 -1.105 1.00 0.00 H new ATOM 114 N ALA A 659 2.994 -2.262 -0.834 1.00 0.00 N ATOM 115 CA ALA A 659 2.137 -1.105 -1.005 1.00 0.00 C ATOM 116 C ALA A 659 1.733 -0.940 -2.464 1.00 0.00 C ATOM 117 O ALA A 659 0.732 -0.304 -2.766 1.00 0.00 O ATOM 118 CB ALA A 659 2.820 0.151 -0.479 1.00 0.00 C ATOM 0 H ALA A 659 3.993 -2.054 -0.834 1.00 0.00 H new ATOM 0 HA ALA A 659 1.228 -1.263 -0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 659 2.161 1.008 -0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 659 3.040 0.029 0.582 1.00 0.00 H new ATOM 0 HB3 ALA A 659 3.749 0.316 -1.025 1.00 0.00 H new ATOM 124 N GLU A 660 2.503 -1.523 -3.377 1.00 0.00 N ATOM 125 CA GLU A 660 2.174 -1.420 -4.793 1.00 0.00 C ATOM 126 C GLU A 660 1.018 -2.347 -5.153 1.00 0.00 C ATOM 127 O GLU A 660 0.347 -2.144 -6.166 1.00 0.00 O ATOM 128 CB GLU A 660 3.398 -1.735 -5.656 1.00 0.00 C ATOM 129 CG GLU A 660 4.347 -0.559 -5.813 1.00 0.00 C ATOM 130 CD GLU A 660 5.508 -0.867 -6.740 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.782 -2.064 -6.970 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.143 0.088 -7.233 1.00 0.00 O ATOM 0 H GLU A 660 3.343 -2.062 -3.167 1.00 0.00 H new ATOM 0 HA GLU A 660 1.864 -0.394 -4.992 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.939 -2.572 -5.214 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.064 -2.057 -6.643 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.796 0.299 -6.199 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.734 -0.275 -4.834 1.00 0.00 H new ATOM 139 N TYR A 661 0.777 -3.360 -4.325 1.00 0.00 N ATOM 140 CA TYR A 661 -0.312 -4.292 -4.581 1.00 0.00 C ATOM 141 C TYR A 661 -1.630 -3.766 -4.038 1.00 0.00 C ATOM 142 O TYR A 661 -2.691 -4.308 -4.351 1.00 0.00 O ATOM 143 CB TYR A 661 -0.009 -5.658 -3.969 1.00 0.00 C ATOM 144 CG TYR A 661 1.129 -6.387 -4.639 1.00 0.00 C ATOM 145 CD1 TYR A 661 2.431 -5.922 -4.530 1.00 0.00 C ATOM 146 CD2 TYR A 661 0.903 -7.542 -5.377 1.00 0.00 C ATOM 147 CE1 TYR A 661 3.478 -6.586 -5.137 1.00 0.00 C ATOM 148 CE2 TYR A 661 1.944 -8.212 -5.988 1.00 0.00 C ATOM 149 CZ TYR A 661 3.231 -7.730 -5.865 1.00 0.00 C ATOM 150 OH TYR A 661 4.273 -8.395 -6.471 1.00 0.00 O ATOM 0 H TYR A 661 1.316 -3.554 -3.481 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.403 -4.398 -5.662 1.00 0.00 H new ATOM 0 HB2 TYR A 661 0.227 -5.528 -2.913 1.00 0.00 H new ATOM 0 HB3 TYR A 661 -0.905 -6.276 -4.022 1.00 0.00 H new ATOM 0 HD1 TYR A 661 2.629 -5.026 -3.961 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -0.103 -7.922 -5.474 1.00 0.00 H new ATOM 0 HE1 TYR A 661 4.486 -6.211 -5.042 1.00 0.00 H new ATOM 0 HE2 TYR A 661 1.752 -9.108 -6.559 1.00 0.00 H new ATOM 0 HH TYR A 661 3.929 -9.182 -6.943 1.00 0.00 H new ATOM 160 N TYR A 662 -1.579 -2.708 -3.236 1.00 0.00 N ATOM 161 CA TYR A 662 -2.802 -2.149 -2.695 1.00 0.00 C ATOM 162 C TYR A 662 -3.488 -1.282 -3.739 1.00 0.00 C ATOM 163 O TYR A 662 -4.712 -1.227 -3.817 1.00 0.00 O ATOM 164 CB TYR A 662 -2.556 -1.378 -1.389 1.00 0.00 C ATOM 165 CG TYR A 662 -1.628 -0.187 -1.480 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.701 0.716 -2.525 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.705 0.047 -0.485 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.871 1.817 -2.585 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.129 1.145 -0.526 1.00 0.00 C ATOM 170 CZ TYR A 662 0.047 2.027 -1.582 1.00 0.00 C ATOM 171 OH TYR A 662 0.878 3.123 -1.628 1.00 0.00 O ATOM 0 H TYR A 662 -0.722 -2.232 -2.954 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.467 -2.975 -2.443 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -3.518 -1.034 -1.008 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.151 -2.072 -0.653 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -2.424 0.556 -3.312 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.633 -0.642 0.343 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.942 2.508 -3.412 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.843 1.313 0.266 1.00 0.00 H new ATOM 0 HH TYR A 662 0.538 3.764 -2.287 1.00 0.00 H new ATOM 181 N ARG A 663 -2.680 -0.607 -4.547 1.00 0.00 N ATOM 182 CA ARG A 663 -3.198 0.261 -5.596 1.00 0.00 C ATOM 183 C ARG A 663 -3.579 -0.537 -6.841 1.00 0.00 C ATOM 184 O ARG A 663 -3.866 0.043 -7.889 1.00 0.00 O ATOM 185 CB ARG A 663 -2.166 1.333 -5.960 1.00 0.00 C ATOM 186 CG ARG A 663 -0.765 0.784 -6.200 1.00 0.00 C ATOM 187 CD ARG A 663 -0.447 0.678 -7.682 1.00 0.00 C ATOM 188 NE ARG A 663 0.740 1.449 -8.043 1.00 0.00 N ATOM 189 CZ ARG A 663 1.461 1.233 -9.142 1.00 0.00 C ATOM 190 NH1 ARG A 663 1.117 0.275 -9.993 1.00 0.00 N ATOM 191 NH2 ARG A 663 2.528 1.980 -9.390 1.00 0.00 N ATOM 0 H ARG A 663 -1.662 -0.644 -4.495 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.097 0.744 -5.212 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -2.500 1.855 -6.857 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.124 2.071 -5.159 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.033 1.431 -5.717 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.676 -0.199 -5.738 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -0.294 -0.368 -7.946 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.299 1.032 -8.262 1.00 0.00 H new ATOM 0 HE ARG A 663 1.034 2.198 -7.416 1.00 0.00 H new ATOM 0 HH11 ARG A 663 0.296 -0.301 -9.808 1.00 0.00 H new ATOM 0 HH12 ARG A 663 1.673 0.115 -10.833 1.00 0.00 H new ATOM 0 HH21 ARG A 663 2.796 2.719 -8.740 1.00 0.00 H new ATOM 0 HH22 ARG A 663 3.081 1.816 -10.231 1.00 0.00 H new ATOM 205 N SER A 664 -3.579 -1.866 -6.733 1.00 0.00 N ATOM 206 CA SER A 664 -3.926 -2.710 -7.869 1.00 0.00 C ATOM 207 C SER A 664 -5.062 -3.672 -7.539 1.00 0.00 C ATOM 208 O SER A 664 -5.868 -4.012 -8.406 1.00 0.00 O ATOM 209 CB SER A 664 -2.700 -3.488 -8.348 1.00 0.00 C ATOM 210 OG SER A 664 -2.644 -3.535 -9.763 1.00 0.00 O ATOM 0 H SER A 664 -3.345 -2.374 -5.880 1.00 0.00 H new ATOM 0 HA SER A 664 -4.271 -2.054 -8.668 1.00 0.00 H new ATOM 0 HB2 SER A 664 -1.795 -3.020 -7.961 1.00 0.00 H new ATOM 0 HB3 SER A 664 -2.730 -4.502 -7.949 1.00 0.00 H new ATOM 0 HG SER A 664 -1.850 -4.037 -10.042 1.00 0.00 H new ATOM 216 N VAL A 665 -5.129 -4.105 -6.289 1.00 0.00 N ATOM 217 CA VAL A 665 -6.175 -5.021 -5.858 1.00 0.00 C ATOM 218 C VAL A 665 -7.318 -4.257 -5.205 1.00 0.00 C ATOM 219 O VAL A 665 -7.929 -4.729 -4.245 1.00 0.00 O ATOM 220 CB VAL A 665 -5.630 -6.072 -4.870 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.556 -6.922 -5.532 1.00 0.00 C ATOM 222 CG2 VAL A 665 -5.092 -5.402 -3.614 1.00 0.00 C ATOM 0 H VAL A 665 -4.472 -3.837 -5.556 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.543 -5.537 -6.745 1.00 0.00 H new ATOM 0 HB VAL A 665 -6.451 -6.727 -4.579 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -4.184 -7.658 -4.819 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -4.979 -7.435 -6.396 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.735 -6.283 -5.856 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.713 -6.162 -2.931 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.285 -4.720 -3.883 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -5.892 -4.844 -3.128 1.00 0.00 H new ATOM 232 N GLY A 666 -7.592 -3.062 -5.722 1.00 0.00 N ATOM 233 CA GLY A 666 -8.648 -2.239 -5.169 1.00 0.00 C ATOM 234 C GLY A 666 -8.392 -1.912 -3.718 1.00 0.00 C ATOM 235 O GLY A 666 -9.324 -1.767 -2.928 1.00 0.00 O ATOM 0 H GLY A 666 -7.100 -2.651 -6.515 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.729 -1.316 -5.742 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.602 -2.758 -5.263 1.00 0.00 H new ATOM 239 N LYS A 667 -7.116 -1.803 -3.370 1.00 0.00 N ATOM 240 CA LYS A 667 -6.725 -1.499 -2.002 1.00 0.00 C ATOM 241 C LYS A 667 -6.227 -0.069 -1.871 1.00 0.00 C ATOM 242 O LYS A 667 -5.572 0.283 -0.896 1.00 0.00 O ATOM 243 CB LYS A 667 -5.636 -2.464 -1.536 1.00 0.00 C ATOM 244 CG LYS A 667 -6.141 -3.628 -0.701 1.00 0.00 C ATOM 245 CD LYS A 667 -7.054 -3.167 0.424 1.00 0.00 C ATOM 246 CE LYS A 667 -6.769 -3.916 1.717 1.00 0.00 C ATOM 247 NZ LYS A 667 -5.316 -3.935 2.042 1.00 0.00 N ATOM 0 H LYS A 667 -6.336 -1.921 -4.016 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.608 -1.614 -1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.119 -2.858 -2.411 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.900 -1.908 -0.954 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -6.679 -4.327 -1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -5.292 -4.168 -0.281 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -6.922 -2.097 0.586 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -8.094 -3.320 0.136 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -7.317 -3.449 2.535 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -7.135 -4.939 1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -5.192 -3.969 3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -4.875 -4.773 1.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -4.865 -3.076 1.667 1.00 0.00 H new ATOM 261 N ILE A 668 -6.535 0.742 -2.862 1.00 0.00 N ATOM 262 CA ILE A 668 -6.112 2.139 -2.867 1.00 0.00 C ATOM 263 C ILE A 668 -6.495 2.857 -1.575 1.00 0.00 C ATOM 264 O ILE A 668 -5.859 3.841 -1.197 1.00 0.00 O ATOM 265 CB ILE A 668 -6.693 2.900 -4.077 1.00 0.00 C ATOM 266 CG1 ILE A 668 -6.111 4.319 -4.154 1.00 0.00 C ATOM 267 CG2 ILE A 668 -8.215 2.931 -4.010 1.00 0.00 C ATOM 268 CD1 ILE A 668 -6.799 5.328 -3.255 1.00 0.00 C ATOM 0 H ILE A 668 -7.078 0.463 -3.679 1.00 0.00 H new ATOM 0 HA ILE A 668 -5.025 2.131 -2.944 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.408 2.372 -4.987 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.054 4.279 -3.893 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -6.172 4.668 -5.185 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -8.606 3.472 -4.872 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -8.600 1.911 -4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -8.529 3.432 -3.094 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -6.325 6.302 -3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -7.851 5.401 -3.529 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -6.716 5.007 -2.217 1.00 0.00 H new ATOM 280 N GLU A 669 -7.515 2.359 -0.889 1.00 0.00 N ATOM 281 CA GLU A 669 -7.932 2.971 0.370 1.00 0.00 C ATOM 282 C GLU A 669 -7.108 2.406 1.509 1.00 0.00 C ATOM 283 O GLU A 669 -6.380 3.140 2.178 1.00 0.00 O ATOM 284 CB GLU A 669 -9.427 2.755 0.619 1.00 0.00 C ATOM 285 CG GLU A 669 -10.167 4.023 1.010 1.00 0.00 C ATOM 286 CD GLU A 669 -11.555 3.743 1.553 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.658 3.281 2.709 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.539 3.986 0.823 1.00 0.00 O ATOM 0 H GLU A 669 -8.062 1.547 -1.175 1.00 0.00 H new ATOM 0 HA GLU A 669 -7.762 4.046 0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.881 2.342 -0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.552 2.013 1.408 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -9.588 4.560 1.761 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -10.246 4.676 0.141 1.00 0.00 H new ATOM 295 N GLU A 670 -7.174 1.095 1.700 1.00 0.00 N ATOM 296 CA GLU A 670 -6.370 0.460 2.729 1.00 0.00 C ATOM 297 C GLU A 670 -4.900 0.734 2.430 1.00 0.00 C ATOM 298 O GLU A 670 -4.041 0.643 3.307 1.00 0.00 O ATOM 299 CB GLU A 670 -6.635 -1.045 2.782 1.00 0.00 C ATOM 300 CG GLU A 670 -6.655 -1.610 4.194 1.00 0.00 C ATOM 301 CD GLU A 670 -8.043 -2.032 4.634 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.822 -1.156 5.064 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.351 -3.240 4.550 1.00 0.00 O ATOM 0 H GLU A 670 -7.767 0.461 1.164 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.635 0.871 3.703 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.591 -1.254 2.302 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.869 -1.561 2.204 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -5.985 -2.468 4.248 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -6.270 -0.861 4.886 1.00 0.00 H new ATOM 310 N ALA A 671 -4.631 1.098 1.170 1.00 0.00 N ATOM 311 CA ALA A 671 -3.293 1.418 0.717 1.00 0.00 C ATOM 312 C ALA A 671 -2.641 2.436 1.633 1.00 0.00 C ATOM 313 O ALA A 671 -1.496 2.265 2.049 1.00 0.00 O ATOM 314 CB ALA A 671 -3.361 1.960 -0.702 1.00 0.00 C ATOM 0 H ALA A 671 -5.343 1.176 0.444 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.688 0.512 0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.356 2.202 -1.047 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.799 1.208 -1.358 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.977 2.859 -0.719 1.00 0.00 H new ATOM 320 N GLU A 672 -3.373 3.501 1.949 1.00 0.00 N ATOM 321 CA GLU A 672 -2.837 4.540 2.824 1.00 0.00 C ATOM 322 C GLU A 672 -2.321 3.952 4.136 1.00 0.00 C ATOM 323 O GLU A 672 -1.530 4.583 4.837 1.00 0.00 O ATOM 324 CB GLU A 672 -3.897 5.605 3.103 1.00 0.00 C ATOM 325 CG GLU A 672 -4.415 6.293 1.850 1.00 0.00 C ATOM 326 CD GLU A 672 -3.315 6.986 1.070 1.00 0.00 C ATOM 327 OE1 GLU A 672 -2.340 7.448 1.700 1.00 0.00 O ATOM 328 OE2 GLU A 672 -3.428 7.066 -0.172 1.00 0.00 O ATOM 0 H GLU A 672 -4.324 3.666 1.619 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.996 5.005 2.309 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.734 5.143 3.626 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.478 6.356 3.773 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -4.901 5.557 1.210 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -5.174 7.024 2.128 1.00 0.00 H new ATOM 335 N ALA A 673 -2.771 2.745 4.465 1.00 0.00 N ATOM 336 CA ALA A 673 -2.347 2.087 5.693 1.00 0.00 C ATOM 337 C ALA A 673 -0.974 1.464 5.551 1.00 0.00 C ATOM 338 O ALA A 673 -0.039 1.837 6.262 1.00 0.00 O ATOM 339 CB ALA A 673 -3.351 1.020 6.090 1.00 0.00 C ATOM 0 H ALA A 673 -3.427 2.206 3.900 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.294 2.849 6.470 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -3.023 0.535 7.009 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.326 1.480 6.250 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.426 0.278 5.296 1.00 0.00 H new ATOM 345 N ILE A 674 -0.845 0.520 4.631 1.00 0.00 N ATOM 346 CA ILE A 674 0.429 -0.129 4.418 1.00 0.00 C ATOM 347 C ILE A 674 1.358 0.791 3.628 1.00 0.00 C ATOM 348 O ILE A 674 2.538 0.493 3.450 1.00 0.00 O ATOM 349 CB ILE A 674 0.260 -1.504 3.728 1.00 0.00 C ATOM 350 CG1 ILE A 674 1.615 -2.054 3.257 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.741 -1.414 2.585 1.00 0.00 C ATOM 352 CD1 ILE A 674 1.960 -1.690 1.832 1.00 0.00 C ATOM 0 H ILE A 674 -1.600 0.193 4.029 1.00 0.00 H new ATOM 0 HA ILE A 674 0.884 -0.323 5.389 1.00 0.00 H new ATOM 0 HB ILE A 674 -0.138 -2.208 4.459 1.00 0.00 H new ATOM 0 HG12 ILE A 674 2.398 -1.680 3.917 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.609 -3.140 3.353 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.844 -2.392 2.114 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.708 -1.094 2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.388 -0.692 1.849 1.00 0.00 H new ATOM 0 HD11 ILE A 674 2.930 -2.114 1.573 1.00 0.00 H new ATOM 0 HD12 ILE A 674 1.199 -2.088 1.160 1.00 0.00 H new ATOM 0 HD13 ILE A 674 2.000 -0.605 1.733 1.00 0.00 H new ATOM 364 N GLU A 675 0.826 1.941 3.194 1.00 0.00 N ATOM 365 CA GLU A 675 1.624 2.918 2.477 1.00 0.00 C ATOM 366 C GLU A 675 2.327 3.828 3.478 1.00 0.00 C ATOM 367 O GLU A 675 3.377 4.396 3.184 1.00 0.00 O ATOM 368 CB GLU A 675 0.755 3.751 1.533 1.00 0.00 C ATOM 369 CG GLU A 675 1.561 4.634 0.594 1.00 0.00 C ATOM 370 CD GLU A 675 0.684 5.527 -0.261 1.00 0.00 C ATOM 371 OE1 GLU A 675 -0.515 5.212 -0.415 1.00 0.00 O ATOM 372 OE2 GLU A 675 1.196 6.543 -0.778 1.00 0.00 O ATOM 0 H GLU A 675 -0.149 2.208 3.331 1.00 0.00 H new ATOM 0 HA GLU A 675 2.364 2.390 1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.128 3.082 0.943 1.00 0.00 H new ATOM 0 HB3 GLU A 675 0.086 4.377 2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.243 5.252 1.178 1.00 0.00 H new ATOM 0 HG3 GLU A 675 2.174 4.006 -0.053 1.00 0.00 H new ATOM 379 N LYS A 676 1.744 3.957 4.675 1.00 0.00 N ATOM 380 CA LYS A 676 2.336 4.792 5.714 1.00 0.00 C ATOM 381 C LYS A 676 3.555 4.112 6.325 1.00 0.00 C ATOM 382 O LYS A 676 4.407 4.773 6.918 1.00 0.00 O ATOM 383 CB LYS A 676 1.306 5.108 6.800 1.00 0.00 C ATOM 384 CG LYS A 676 0.560 6.411 6.571 1.00 0.00 C ATOM 385 CD LYS A 676 -0.439 6.683 7.685 1.00 0.00 C ATOM 386 CE LYS A 676 0.259 7.071 8.977 1.00 0.00 C ATOM 387 NZ LYS A 676 -0.410 6.480 10.170 1.00 0.00 N ATOM 0 H LYS A 676 0.873 3.498 4.942 1.00 0.00 H new ATOM 0 HA LYS A 676 2.657 5.727 5.255 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.586 4.292 6.854 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.810 5.153 7.765 1.00 0.00 H new ATOM 0 HG2 LYS A 676 1.272 7.234 6.510 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.038 6.370 5.615 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -1.115 7.482 7.381 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -1.049 5.796 7.852 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.297 6.740 8.942 1.00 0.00 H new ATOM 0 HE3 LYS A 676 0.273 8.157 9.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 0.097 6.769 11.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.393 6.815 10.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -0.401 5.443 10.095 1.00 0.00 H new ATOM 401 N THR A 677 3.656 2.797 6.153 1.00 0.00 N ATOM 402 CA THR A 677 4.805 2.066 6.670 1.00 0.00 C ATOM 403 C THR A 677 5.972 2.219 5.702 1.00 0.00 C ATOM 404 O THR A 677 7.127 1.980 6.054 1.00 0.00 O ATOM 405 CB THR A 677 4.468 0.588 6.881 1.00 0.00 C ATOM 406 OG1 THR A 677 3.322 0.221 6.131 1.00 0.00 O ATOM 407 CG2 THR A 677 4.194 0.241 8.327 1.00 0.00 C ATOM 0 H THR A 677 2.966 2.224 5.667 1.00 0.00 H new ATOM 0 HA THR A 677 5.082 2.480 7.640 1.00 0.00 H new ATOM 0 HB THR A 677 5.350 0.041 6.549 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.508 -0.600 5.630 1.00 0.00 H new ATOM 0 HG21 THR A 677 3.962 -0.821 8.409 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.074 0.467 8.929 1.00 0.00 H new ATOM 0 HG23 THR A 677 3.348 0.826 8.688 1.00 0.00 H new ATOM 415 N LEU A 678 5.649 2.647 4.481 1.00 0.00 N ATOM 416 CA LEU A 678 6.647 2.868 3.449 1.00 0.00 C ATOM 417 C LEU A 678 7.643 3.922 3.907 1.00 0.00 C ATOM 418 O LEU A 678 8.844 3.806 3.664 1.00 0.00 O ATOM 419 CB LEU A 678 5.961 3.325 2.161 1.00 0.00 C ATOM 420 CG LEU A 678 6.416 2.621 0.887 1.00 0.00 C ATOM 421 CD1 LEU A 678 5.354 2.764 -0.192 1.00 0.00 C ATOM 422 CD2 LEU A 678 7.747 3.184 0.413 1.00 0.00 C ATOM 0 H LEU A 678 4.693 2.847 4.187 1.00 0.00 H new ATOM 0 HA LEU A 678 7.180 1.936 3.261 1.00 0.00 H new ATOM 0 HB2 LEU A 678 4.886 3.179 2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.127 4.396 2.042 1.00 0.00 H new ATOM 0 HG LEU A 678 6.555 1.561 1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 678 5.686 2.259 -1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.422 2.315 0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.191 3.821 -0.404 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.056 2.670 -0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.640 4.249 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.501 3.037 1.187 1.00 0.00 H new ATOM 434 N LYS A 679 7.130 4.952 4.576 1.00 0.00 N ATOM 435 CA LYS A 679 7.973 6.030 5.075 1.00 0.00 C ATOM 436 C LYS A 679 9.039 5.489 6.023 1.00 0.00 C ATOM 437 O LYS A 679 8.845 5.459 7.239 1.00 0.00 O ATOM 438 CB LYS A 679 7.125 7.084 5.790 1.00 0.00 C ATOM 439 CG LYS A 679 6.199 7.852 4.860 1.00 0.00 C ATOM 440 CD LYS A 679 6.978 8.789 3.950 1.00 0.00 C ATOM 441 CE LYS A 679 6.160 9.191 2.731 1.00 0.00 C ATOM 442 NZ LYS A 679 6.919 8.994 1.466 1.00 0.00 N ATOM 0 H LYS A 679 6.137 5.061 4.783 1.00 0.00 H new ATOM 0 HA LYS A 679 8.469 6.494 4.222 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.529 6.597 6.562 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.786 7.789 6.295 1.00 0.00 H new ATOM 0 HG2 LYS A 679 5.624 7.150 4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 679 5.484 8.426 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 679 7.267 9.681 4.506 1.00 0.00 H new ATOM 0 HD3 LYS A 679 7.899 8.303 3.627 1.00 0.00 H new ATOM 0 HE2 LYS A 679 5.242 8.604 2.699 1.00 0.00 H new ATOM 0 HE3 LYS A 679 5.866 10.237 2.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 6.328 9.279 0.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 7.782 9.574 1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 7.178 7.991 1.369 1.00 0.00 H new