USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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 Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot 47:sc= -4.64! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 661 TYR OH : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot 180:sc= 0 USER MOD Single : A 664 SER OG : rot 4:sc= 1 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 67:sc= -2.33! USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.600 2.686 7.507 1.00 0.00 N ATOM 32 CA TYR A 654 4.988 2.230 6.174 1.00 0.00 C ATOM 33 C TYR A 654 3.812 2.258 5.208 1.00 0.00 C ATOM 34 O TYR A 654 3.997 2.191 3.994 1.00 0.00 O ATOM 35 CB TYR A 654 5.566 0.812 6.241 1.00 0.00 C ATOM 36 CG TYR A 654 4.562 -0.265 6.624 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.396 0.037 7.333 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.785 -1.595 6.280 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.501 -0.942 7.681 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.884 -2.583 6.629 1.00 0.00 C ATOM 41 CZ TYR A 654 2.744 -2.251 7.330 1.00 0.00 C ATOM 42 OH TYR A 654 1.845 -3.233 7.679 1.00 0.00 O ATOM 0 HA TYR A 654 5.750 2.916 5.804 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.994 0.562 5.270 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.383 0.801 6.962 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.196 1.061 7.612 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.677 -1.859 5.731 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.607 -0.687 8.230 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.072 -3.610 6.354 1.00 0.00 H new ATOM 0 HH TYR A 654 2.166 -4.100 7.355 1.00 0.00 H new ATOM 52 N SER A 655 2.605 2.351 5.751 1.00 0.00 N ATOM 53 CA SER A 655 1.400 2.378 4.939 1.00 0.00 C ATOM 54 C SER A 655 1.511 3.382 3.802 1.00 0.00 C ATOM 55 O SER A 655 0.889 3.216 2.756 1.00 0.00 O ATOM 56 CB SER A 655 0.193 2.704 5.809 1.00 0.00 C ATOM 57 OG SER A 655 0.590 3.148 7.097 1.00 0.00 O ATOM 0 H SER A 655 2.436 2.409 6.755 1.00 0.00 H new ATOM 0 HA SER A 655 1.273 1.390 4.497 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.409 3.474 5.326 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.438 1.820 5.905 1.00 0.00 H new ATOM 0 HG SER A 655 1.299 3.819 7.008 1.00 0.00 H new ATOM 63 N ALA A 656 2.301 4.421 4.010 1.00 0.00 N ATOM 64 CA ALA A 656 2.481 5.442 2.995 1.00 0.00 C ATOM 65 C ALA A 656 3.186 4.876 1.782 1.00 0.00 C ATOM 66 O ALA A 656 2.601 4.751 0.707 1.00 0.00 O ATOM 67 CB ALA A 656 3.268 6.604 3.558 1.00 0.00 C ATOM 0 H ALA A 656 2.826 4.579 4.870 1.00 0.00 H new ATOM 0 HA ALA A 656 1.497 5.795 2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.397 7.364 2.787 1.00 0.00 H new ATOM 0 HB2 ALA A 656 2.730 7.032 4.403 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.246 6.255 3.890 1.00 0.00 H new ATOM 73 N GLN A 657 4.449 4.532 1.966 1.00 0.00 N ATOM 74 CA GLN A 657 5.234 3.972 0.882 1.00 0.00 C ATOM 75 C GLN A 657 4.664 2.625 0.465 1.00 0.00 C ATOM 76 O GLN A 657 4.875 2.173 -0.658 1.00 0.00 O ATOM 77 CB GLN A 657 6.699 3.827 1.294 1.00 0.00 C ATOM 78 CG GLN A 657 7.678 4.082 0.159 1.00 0.00 C ATOM 79 CD GLN A 657 9.110 4.207 0.642 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.729 5.264 0.519 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.644 3.123 1.194 1.00 0.00 N ATOM 0 H GLN A 657 4.949 4.630 2.850 1.00 0.00 H new ATOM 0 HA GLN A 657 5.185 4.653 0.032 1.00 0.00 H new ATOM 0 HB2 GLN A 657 6.910 4.521 2.107 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.861 2.822 1.683 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.612 3.268 -0.563 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.393 4.995 -0.363 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.093 2.268 1.275 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.604 3.146 1.537 1.00 0.00 H new ATOM 90 N TRP A 658 3.924 1.987 1.368 1.00 0.00 N ATOM 91 CA TRP A 658 3.317 0.706 1.058 1.00 0.00 C ATOM 92 C TRP A 658 2.103 0.923 0.181 1.00 0.00 C ATOM 93 O TRP A 658 1.816 0.121 -0.705 1.00 0.00 O ATOM 94 CB TRP A 658 2.931 -0.049 2.331 1.00 0.00 C ATOM 95 CG TRP A 658 3.926 -1.098 2.719 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.683 -2.230 3.443 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.324 -1.117 2.401 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.843 -2.950 3.596 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.863 -2.287 2.965 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.173 -0.259 1.695 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.208 -2.619 2.842 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.508 -0.591 1.576 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.015 -1.763 2.146 1.00 0.00 C ATOM 0 H TRP A 658 3.735 2.335 2.308 1.00 0.00 H new ATOM 0 HA TRP A 658 4.046 0.096 0.524 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.825 0.663 3.150 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.957 -0.517 2.187 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.720 -2.517 3.838 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.931 -3.834 4.097 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.791 0.648 1.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.602 -3.523 3.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.172 0.066 1.033 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.064 -1.996 2.034 1.00 0.00 H new ATOM 114 N ALA A 659 1.404 2.030 0.407 1.00 0.00 N ATOM 115 CA ALA A 659 0.246 2.341 -0.403 1.00 0.00 C ATOM 116 C ALA A 659 0.699 2.653 -1.819 1.00 0.00 C ATOM 117 O ALA A 659 0.100 2.187 -2.787 1.00 0.00 O ATOM 118 CB ALA A 659 -0.555 3.504 0.183 1.00 0.00 C ATOM 0 H ALA A 659 1.619 2.713 1.133 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.416 1.475 -0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.417 3.709 -0.452 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.896 3.243 1.185 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.076 4.391 0.235 1.00 0.00 H new ATOM 124 N GLU A 660 1.785 3.427 -1.933 1.00 0.00 N ATOM 125 CA GLU A 660 2.337 3.785 -3.238 1.00 0.00 C ATOM 126 C GLU A 660 2.364 2.568 -4.151 1.00 0.00 C ATOM 127 O GLU A 660 2.215 2.681 -5.368 1.00 0.00 O ATOM 128 CB GLU A 660 3.746 4.388 -3.107 1.00 0.00 C ATOM 129 CG GLU A 660 4.880 3.371 -3.042 1.00 0.00 C ATOM 130 CD GLU A 660 5.752 3.385 -4.283 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.752 4.406 -5.001 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.438 2.371 -4.537 1.00 0.00 O ATOM 0 H GLU A 660 2.295 3.814 -1.139 1.00 0.00 H new ATOM 0 HA GLU A 660 1.690 4.544 -3.678 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.921 5.051 -3.954 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.779 5.004 -2.208 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.497 3.577 -2.167 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.461 2.374 -2.909 1.00 0.00 H new ATOM 139 N TYR A 661 2.546 1.399 -3.545 1.00 0.00 N ATOM 140 CA TYR A 661 2.581 0.158 -4.292 1.00 0.00 C ATOM 141 C TYR A 661 1.192 -0.205 -4.783 1.00 0.00 C ATOM 142 O TYR A 661 0.968 -0.377 -5.979 1.00 0.00 O ATOM 143 CB TYR A 661 3.142 -0.962 -3.418 1.00 0.00 C ATOM 144 CG TYR A 661 4.643 -0.939 -3.355 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.379 -0.825 -4.519 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.323 -1.016 -2.147 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.750 -0.792 -4.496 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.703 -0.978 -2.108 1.00 0.00 C ATOM 149 CZ TYR A 661 7.414 -0.866 -3.289 1.00 0.00 C ATOM 150 OH TYR A 661 8.790 -0.825 -3.261 1.00 0.00 O ATOM 0 H TYR A 661 2.671 1.291 -2.538 1.00 0.00 H new ATOM 0 HA TYR A 661 3.230 0.289 -5.158 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.737 -0.871 -2.410 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.812 -1.925 -3.808 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.864 -0.761 -5.466 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.766 -1.107 -1.226 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.307 -0.709 -5.418 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.223 -1.035 -1.163 1.00 0.00 H new ATOM 0 HH TYR A 661 9.100 -0.887 -2.333 1.00 0.00 H new ATOM 160 N TYR A 662 0.261 -0.302 -3.852 1.00 0.00 N ATOM 161 CA TYR A 662 -1.111 -0.634 -4.181 1.00 0.00 C ATOM 162 C TYR A 662 -1.761 0.479 -4.985 1.00 0.00 C ATOM 163 O TYR A 662 -2.810 0.282 -5.598 1.00 0.00 O ATOM 164 CB TYR A 662 -1.883 -0.919 -2.900 1.00 0.00 C ATOM 165 CG TYR A 662 -1.126 -1.836 -1.977 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.077 -3.204 -2.203 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.439 -1.325 -0.892 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.366 -4.036 -1.365 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.276 -2.143 -0.048 1.00 0.00 C ATOM 170 CZ TYR A 662 0.312 -3.501 -0.286 1.00 0.00 C ATOM 171 OH TYR A 662 1.025 -4.327 0.553 1.00 0.00 O ATOM 0 H TYR A 662 0.432 -0.155 -2.857 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.124 -1.529 -4.804 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.093 0.019 -2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.845 -1.368 -3.149 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.604 -3.623 -3.048 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.464 -0.262 -0.703 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.339 -5.100 -1.550 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.805 -1.725 0.795 1.00 0.00 H new ATOM 0 HH TYR A 662 1.443 -3.793 1.260 1.00 0.00 H new ATOM 181 N ARG A 663 -1.122 1.648 -5.006 1.00 0.00 N ATOM 182 CA ARG A 663 -1.645 2.765 -5.768 1.00 0.00 C ATOM 183 C ARG A 663 -1.326 2.592 -7.248 1.00 0.00 C ATOM 184 O ARG A 663 -1.808 3.352 -8.088 1.00 0.00 O ATOM 185 CB ARG A 663 -1.070 4.100 -5.275 1.00 0.00 C ATOM 186 CG ARG A 663 -1.445 4.466 -3.848 1.00 0.00 C ATOM 187 CD ARG A 663 -2.947 4.483 -3.638 1.00 0.00 C ATOM 188 NE ARG A 663 -3.504 5.829 -3.757 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.417 6.754 -2.804 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.799 6.483 -1.662 1.00 0.00 N ATOM 191 NH2 ARG A 663 -3.950 7.952 -2.994 1.00 0.00 N ATOM 0 H ARG A 663 -0.252 1.839 -4.508 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.726 2.781 -5.626 1.00 0.00 H new ATOM 0 HB2 ARG A 663 0.017 4.062 -5.352 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.410 4.894 -5.940 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.992 3.752 -3.160 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -1.035 5.446 -3.606 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.422 3.829 -4.369 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -3.179 4.081 -2.652 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.988 6.074 -4.621 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.388 5.562 -1.511 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.735 7.196 -0.935 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -4.427 8.165 -3.870 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -3.884 8.661 -2.264 1.00 0.00 H new ATOM 205 N SER A 664 -0.510 1.591 -7.564 1.00 0.00 N ATOM 206 CA SER A 664 -0.137 1.332 -8.943 1.00 0.00 C ATOM 207 C SER A 664 0.314 -0.110 -9.142 1.00 0.00 C ATOM 208 O SER A 664 0.994 -0.430 -10.118 1.00 0.00 O ATOM 209 CB SER A 664 0.943 2.307 -9.381 1.00 0.00 C ATOM 210 OG SER A 664 1.567 1.887 -10.582 1.00 0.00 O ATOM 0 H SER A 664 -0.098 0.951 -6.885 1.00 0.00 H new ATOM 0 HA SER A 664 -1.018 1.480 -9.567 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.506 3.295 -9.523 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.692 2.400 -8.594 1.00 0.00 H new ATOM 0 HG SER A 664 1.128 1.075 -10.912 1.00 0.00 H new ATOM 216 N VAL A 665 -0.099 -0.988 -8.234 1.00 0.00 N ATOM 217 CA VAL A 665 0.235 -2.401 -8.342 1.00 0.00 C ATOM 218 C VAL A 665 -1.015 -3.198 -8.702 1.00 0.00 C ATOM 219 O VAL A 665 -0.929 -4.358 -9.103 1.00 0.00 O ATOM 220 CB VAL A 665 0.877 -2.963 -7.048 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.177 -3.345 -6.014 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.764 -4.155 -7.374 1.00 0.00 C ATOM 0 H VAL A 665 -0.663 -0.746 -7.419 1.00 0.00 H new ATOM 0 HA VAL A 665 0.980 -2.501 -9.132 1.00 0.00 H new ATOM 0 HB VAL A 665 1.490 -2.174 -6.612 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.313 -3.735 -5.122 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.764 -2.465 -5.751 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.834 -4.109 -6.430 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.208 -4.540 -6.456 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.166 -4.936 -7.843 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.554 -3.844 -8.057 1.00 0.00 H new ATOM 232 N GLY A 666 -2.180 -2.558 -8.568 1.00 0.00 N ATOM 233 CA GLY A 666 -3.426 -3.223 -8.899 1.00 0.00 C ATOM 234 C GLY A 666 -4.417 -3.231 -7.754 1.00 0.00 C ATOM 235 O GLY A 666 -5.077 -4.241 -7.508 1.00 0.00 O ATOM 0 H GLY A 666 -2.278 -1.598 -8.238 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.878 -2.729 -9.759 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.215 -4.250 -9.196 1.00 0.00 H new ATOM 239 N LYS A 667 -4.532 -2.107 -7.055 1.00 0.00 N ATOM 240 CA LYS A 667 -5.462 -2.006 -5.936 1.00 0.00 C ATOM 241 C LYS A 667 -5.429 -0.618 -5.300 1.00 0.00 C ATOM 242 O LYS A 667 -5.337 -0.491 -4.081 1.00 0.00 O ATOM 243 CB LYS A 667 -5.150 -3.074 -4.882 1.00 0.00 C ATOM 244 CG LYS A 667 -3.663 -3.276 -4.632 1.00 0.00 C ATOM 245 CD LYS A 667 -3.206 -4.663 -5.061 1.00 0.00 C ATOM 246 CE LYS A 667 -3.933 -5.752 -4.292 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.150 -7.018 -4.247 1.00 0.00 N ATOM 0 H LYS A 667 -3.997 -1.259 -7.241 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.465 -2.172 -6.328 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.632 -2.797 -3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.588 -4.021 -5.198 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.096 -2.521 -5.177 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.449 -3.133 -3.573 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.382 -4.791 -6.129 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.132 -4.759 -4.901 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -4.129 -5.410 -3.276 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -4.901 -5.940 -4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.681 -7.736 -3.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -2.985 -7.359 -5.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -2.237 -6.845 -3.781 1.00 0.00 H new ATOM 261 N ILE A 668 -5.522 0.420 -6.129 1.00 0.00 N ATOM 262 CA ILE A 668 -5.519 1.797 -5.636 1.00 0.00 C ATOM 263 C ILE A 668 -6.586 1.983 -4.574 1.00 0.00 C ATOM 264 O ILE A 668 -6.316 2.457 -3.471 1.00 0.00 O ATOM 265 CB ILE A 668 -5.768 2.806 -6.777 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.497 2.974 -7.587 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.232 4.153 -6.233 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.081 1.718 -8.314 1.00 0.00 C ATOM 0 H ILE A 668 -5.600 0.335 -7.142 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.534 1.985 -5.208 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.560 2.418 -7.417 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.640 3.775 -8.313 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.690 3.285 -6.924 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.399 4.842 -7.061 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.161 4.021 -5.678 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.468 4.560 -5.570 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.165 1.908 -8.874 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.906 0.920 -7.592 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.871 1.417 -9.002 1.00 0.00 H new ATOM 280 N GLU A 669 -7.801 1.594 -4.916 1.00 0.00 N ATOM 281 CA GLU A 669 -8.923 1.696 -4.004 1.00 0.00 C ATOM 282 C GLU A 669 -8.553 1.108 -2.653 1.00 0.00 C ATOM 283 O GLU A 669 -8.643 1.783 -1.626 1.00 0.00 O ATOM 284 CB GLU A 669 -10.119 0.971 -4.610 1.00 0.00 C ATOM 285 CG GLU A 669 -11.442 1.691 -4.404 1.00 0.00 C ATOM 286 CD GLU A 669 -11.874 2.477 -5.626 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.001 1.868 -6.709 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.087 3.701 -5.500 1.00 0.00 O ATOM 0 H GLU A 669 -8.036 1.201 -5.828 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.184 2.743 -3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.950 0.841 -5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.187 -0.026 -4.174 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -12.213 0.962 -4.154 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.355 2.367 -3.554 1.00 0.00 H new ATOM 295 N GLU A 670 -8.092 -0.133 -2.662 1.00 0.00 N ATOM 296 CA GLU A 670 -7.660 -0.774 -1.435 1.00 0.00 C ATOM 297 C GLU A 670 -6.400 -0.088 -0.939 1.00 0.00 C ATOM 298 O GLU A 670 -6.100 -0.113 0.255 1.00 0.00 O ATOM 299 CB GLU A 670 -7.405 -2.266 -1.660 1.00 0.00 C ATOM 300 CG GLU A 670 -8.490 -2.952 -2.474 1.00 0.00 C ATOM 301 CD GLU A 670 -8.130 -3.073 -3.941 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.056 -2.029 -4.622 1.00 0.00 O ATOM 303 OE2 GLU A 670 -7.920 -4.212 -4.410 1.00 0.00 O ATOM 0 H GLU A 670 -8.009 -0.710 -3.499 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.446 -0.683 -0.685 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.448 -2.390 -2.167 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -7.320 -2.762 -0.693 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -8.672 -3.946 -2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -9.420 -2.392 -2.377 1.00 0.00 H new ATOM 310 N ALA A 671 -5.671 0.557 -1.856 1.00 0.00 N ATOM 311 CA ALA A 671 -4.473 1.266 -1.474 1.00 0.00 C ATOM 312 C ALA A 671 -4.835 2.454 -0.592 1.00 0.00 C ATOM 313 O ALA A 671 -3.992 2.986 0.130 1.00 0.00 O ATOM 314 CB ALA A 671 -3.671 1.688 -2.683 1.00 0.00 C ATOM 0 H ALA A 671 -5.895 0.596 -2.850 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.837 0.593 -0.899 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.776 2.219 -2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.382 0.806 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.275 2.344 -3.309 1.00 0.00 H new ATOM 320 N GLU A 672 -6.110 2.839 -0.609 1.00 0.00 N ATOM 321 CA GLU A 672 -6.564 3.914 0.253 1.00 0.00 C ATOM 322 C GLU A 672 -6.755 3.356 1.661 1.00 0.00 C ATOM 323 O GLU A 672 -6.963 4.099 2.619 1.00 0.00 O ATOM 324 CB GLU A 672 -7.863 4.530 -0.271 1.00 0.00 C ATOM 325 CG GLU A 672 -7.872 4.743 -1.778 1.00 0.00 C ATOM 326 CD GLU A 672 -8.388 6.113 -2.170 1.00 0.00 C ATOM 327 OE1 GLU A 672 -9.314 6.613 -1.498 1.00 0.00 O ATOM 328 OE2 GLU A 672 -7.866 6.687 -3.150 1.00 0.00 O ATOM 0 H GLU A 672 -6.831 2.427 -1.201 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.818 4.708 0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.697 3.884 0.001 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.027 5.487 0.224 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -6.861 4.615 -2.165 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.492 3.978 -2.246 1.00 0.00 H new ATOM 335 N ALA A 673 -6.644 2.028 1.772 1.00 0.00 N ATOM 336 CA ALA A 673 -6.756 1.348 3.047 1.00 0.00 C ATOM 337 C ALA A 673 -5.399 1.346 3.739 1.00 0.00 C ATOM 338 O ALA A 673 -5.306 1.361 4.967 1.00 0.00 O ATOM 339 CB ALA A 673 -7.263 -0.074 2.853 1.00 0.00 C ATOM 0 H ALA A 673 -6.475 1.407 0.981 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.475 1.876 3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.340 -0.568 3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.244 -0.049 2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.568 -0.625 2.219 1.00 0.00 H new ATOM 345 N ILE A 674 -4.348 1.352 2.922 1.00 0.00 N ATOM 346 CA ILE A 674 -2.974 1.380 3.420 1.00 0.00 C ATOM 347 C ILE A 674 -2.754 2.636 4.233 1.00 0.00 C ATOM 348 O ILE A 674 -2.392 2.578 5.402 1.00 0.00 O ATOM 349 CB ILE A 674 -1.913 1.376 2.286 1.00 0.00 C ATOM 350 CG1 ILE A 674 -2.503 0.891 0.957 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.693 0.558 2.682 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.636 -0.605 0.811 1.00 0.00 C ATOM 0 H ILE A 674 -4.423 1.338 1.905 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.850 0.476 4.016 1.00 0.00 H new ATOM 0 HB ILE A 674 -1.591 2.407 2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -3.489 1.339 0.832 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.878 1.263 0.145 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.034 0.572 1.870 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.244 0.985 3.578 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.994 -0.470 2.882 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -3.063 -0.839 -0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -1.653 -1.068 0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -3.288 -0.990 1.595 1.00 0.00 H new ATOM 364 N GLU A 675 -2.977 3.780 3.596 1.00 0.00 N ATOM 365 CA GLU A 675 -2.796 5.067 4.257 1.00 0.00 C ATOM 366 C GLU A 675 -3.422 5.070 5.650 1.00 0.00 C ATOM 367 O GLU A 675 -2.992 5.817 6.525 1.00 0.00 O ATOM 368 CB GLU A 675 -3.356 6.213 3.401 1.00 0.00 C ATOM 369 CG GLU A 675 -4.338 5.770 2.327 1.00 0.00 C ATOM 370 CD GLU A 675 -5.142 6.923 1.758 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.525 7.878 1.241 1.00 0.00 O ATOM 372 OE2 GLU A 675 -6.387 6.871 1.831 1.00 0.00 O ATOM 0 H GLU A 675 -3.283 3.843 2.625 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.724 5.228 4.374 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -3.851 6.931 4.055 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -2.526 6.734 2.925 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -3.792 5.280 1.521 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -5.019 5.029 2.746 1.00 0.00 H new ATOM 379 N LYS A 676 -4.427 4.224 5.861 1.00 0.00 N ATOM 380 CA LYS A 676 -5.074 4.141 7.167 1.00 0.00 C ATOM 381 C LYS A 676 -4.139 3.521 8.205 1.00 0.00 C ATOM 382 O LYS A 676 -4.244 3.818 9.395 1.00 0.00 O ATOM 383 CB LYS A 676 -6.368 3.331 7.075 1.00 0.00 C ATOM 384 CG LYS A 676 -7.454 3.808 8.026 1.00 0.00 C ATOM 385 CD LYS A 676 -8.387 2.675 8.420 1.00 0.00 C ATOM 386 CE LYS A 676 -9.151 2.999 9.694 1.00 0.00 C ATOM 387 NZ LYS A 676 -9.626 1.769 10.386 1.00 0.00 N ATOM 0 H LYS A 676 -4.807 3.594 5.155 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.315 5.155 7.485 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.745 3.379 6.053 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.147 2.284 7.285 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -6.996 4.231 8.920 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -8.028 4.606 7.554 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -9.092 2.485 7.611 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -7.811 1.761 8.563 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -8.510 3.569 10.366 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -10.005 3.633 9.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -10.142 2.034 11.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.258 1.237 9.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -8.810 1.176 10.638 1.00 0.00 H new ATOM 401 N THR A 677 -3.214 2.674 7.755 1.00 0.00 N ATOM 402 CA THR A 677 -2.264 2.045 8.670 1.00 0.00 C ATOM 403 C THR A 677 -1.360 3.102 9.289 1.00 0.00 C ATOM 404 O THR A 677 -0.842 2.917 10.389 1.00 0.00 O ATOM 405 CB THR A 677 -1.420 0.972 7.965 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.969 0.638 6.702 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.312 -0.310 8.761 1.00 0.00 C ATOM 0 H THR A 677 -3.103 2.410 6.776 1.00 0.00 H new ATOM 0 HA THR A 677 -2.835 1.551 9.456 1.00 0.00 H new ATOM 0 HB THR A 677 -0.429 1.413 7.858 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.898 1.408 6.100 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.704 -1.029 8.212 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.846 -0.102 9.724 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.308 -0.724 8.921 1.00 0.00 H new ATOM 415 N LEU A 678 -1.187 4.224 8.587 1.00 0.00 N ATOM 416 CA LEU A 678 -0.359 5.312 9.093 1.00 0.00 C ATOM 417 C LEU A 678 -0.823 5.706 10.486 1.00 0.00 C ATOM 418 O LEU A 678 -0.020 6.085 11.338 1.00 0.00 O ATOM 419 CB LEU A 678 -0.420 6.523 8.160 1.00 0.00 C ATOM 420 CG LEU A 678 0.647 6.549 7.064 1.00 0.00 C ATOM 421 CD1 LEU A 678 0.165 5.791 5.838 1.00 0.00 C ATOM 422 CD2 LEU A 678 1.003 7.985 6.706 1.00 0.00 C ATOM 0 H LEU A 678 -1.607 4.399 7.674 1.00 0.00 H new ATOM 0 HA LEU A 678 0.674 4.968 9.139 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.403 6.551 7.690 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.327 7.429 8.759 1.00 0.00 H new ATOM 0 HG LEU A 678 1.545 6.057 7.438 1.00 0.00 H new ATOM 0 HD11 LEU A 678 0.935 5.819 5.067 1.00 0.00 H new ATOM 0 HD12 LEU A 678 -0.041 4.755 6.108 1.00 0.00 H new ATOM 0 HD13 LEU A 678 -0.745 6.255 5.458 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.763 7.987 5.925 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.113 8.502 6.348 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.388 8.495 7.589 1.00 0.00 H new ATOM 434 N LYS A 679 -2.130 5.592 10.715 1.00 0.00 N ATOM 435 CA LYS A 679 -2.702 5.916 12.015 1.00 0.00 C ATOM 436 C LYS A 679 -2.024 5.105 13.120 1.00 0.00 C ATOM 437 O LYS A 679 -2.076 5.474 14.294 1.00 0.00 O ATOM 438 CB LYS A 679 -4.208 5.647 12.013 1.00 0.00 C ATOM 439 CG LYS A 679 -4.929 6.211 13.225 1.00 0.00 C ATOM 440 CD LYS A 679 -5.551 7.565 12.923 1.00 0.00 C ATOM 441 CE LYS A 679 -4.496 8.587 12.531 1.00 0.00 C ATOM 442 NZ LYS A 679 -5.094 9.920 12.243 1.00 0.00 N ATOM 0 H LYS A 679 -2.808 5.279 10.020 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.533 6.975 12.210 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.644 6.075 11.110 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.376 4.571 11.969 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -5.706 5.516 13.544 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.228 6.308 14.054 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.277 7.462 12.116 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.096 7.920 13.798 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -3.767 8.682 13.335 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -3.957 8.233 11.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -4.342 10.588 11.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -5.771 9.834 11.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -5.587 10.270 13.089 1.00 0.00 H new