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 Set 1.1: A 657 GLN : amide:sc= -0.0463 X(o=-0.046,f=0) USER MOD Set 1.2: A 661 TYR OH : rot 180:sc= 0 USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot 24:sc= -4.66! USER MOD Single : A 662 TYR OH : rot 180:sc= 0 USER MOD Single : A 664 SER OG : rot 2:sc= 1.03 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 62:sc= -1.25! USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.628 2.817 7.306 1.00 0.00 N ATOM 32 CA TYR A 654 5.026 2.316 5.992 1.00 0.00 C ATOM 33 C TYR A 654 3.882 2.414 4.986 1.00 0.00 C ATOM 34 O TYR A 654 4.112 2.412 3.777 1.00 0.00 O ATOM 35 CB TYR A 654 5.514 0.866 6.096 1.00 0.00 C ATOM 36 CG TYR A 654 4.432 -0.132 6.459 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.350 0.232 7.255 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.494 -1.447 6.007 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.373 -0.669 7.589 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.511 -2.361 6.338 1.00 0.00 C ATOM 41 CZ TYR A 654 2.451 -1.967 7.129 1.00 0.00 C ATOM 42 OH TYR A 654 1.470 -2.872 7.462 1.00 0.00 O ATOM 0 HA TYR A 654 5.844 2.942 5.634 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.956 0.575 5.143 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.305 0.814 6.844 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.279 1.247 7.617 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.323 -1.758 5.388 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.544 -0.364 8.211 1.00 0.00 H new ATOM 0 HE2 TYR A 654 3.572 -3.378 5.979 1.00 0.00 H new ATOM 0 HH TYR A 654 1.675 -3.740 7.057 1.00 0.00 H new ATOM 52 N SER A 655 2.653 2.507 5.489 1.00 0.00 N ATOM 53 CA SER A 655 1.472 2.610 4.638 1.00 0.00 C ATOM 54 C SER A 655 1.684 3.607 3.505 1.00 0.00 C ATOM 55 O SER A 655 1.094 3.475 2.437 1.00 0.00 O ATOM 56 CB SER A 655 0.263 3.023 5.477 1.00 0.00 C ATOM 57 OG SER A 655 0.659 3.791 6.600 1.00 0.00 O ATOM 0 H SER A 655 2.450 2.513 6.488 1.00 0.00 H new ATOM 0 HA SER A 655 1.292 1.632 4.193 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.429 3.600 4.864 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.272 2.134 5.811 1.00 0.00 H new ATOM 0 HG SER A 655 1.524 4.214 6.419 1.00 0.00 H new ATOM 63 N ALA A 656 2.529 4.603 3.735 1.00 0.00 N ATOM 64 CA ALA A 656 2.799 5.601 2.713 1.00 0.00 C ATOM 65 C ALA A 656 3.455 4.965 1.509 1.00 0.00 C ATOM 66 O ALA A 656 2.870 4.896 0.429 1.00 0.00 O ATOM 67 CB ALA A 656 3.683 6.710 3.259 1.00 0.00 C ATOM 0 H ALA A 656 3.034 4.740 4.611 1.00 0.00 H new ATOM 0 HA ALA A 656 1.846 6.034 2.408 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.871 7.444 2.476 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.183 7.194 4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.630 6.288 3.595 1.00 0.00 H new ATOM 73 N GLN A 657 4.674 4.495 1.705 1.00 0.00 N ATOM 74 CA GLN A 657 5.406 3.856 0.631 1.00 0.00 C ATOM 75 C GLN A 657 4.771 2.513 0.289 1.00 0.00 C ATOM 76 O GLN A 657 4.989 1.970 -0.793 1.00 0.00 O ATOM 77 CB GLN A 657 6.874 3.668 1.012 1.00 0.00 C ATOM 78 CG GLN A 657 7.789 3.441 -0.181 1.00 0.00 C ATOM 79 CD GLN A 657 9.161 2.937 0.223 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.958 3.672 0.805 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.442 1.676 -0.084 1.00 0.00 N ATOM 0 H GLN A 657 5.174 4.544 2.593 1.00 0.00 H new ATOM 0 HA GLN A 657 5.362 4.501 -0.247 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.214 4.548 1.558 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.959 2.819 1.691 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.327 2.722 -0.857 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.897 4.374 -0.734 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.751 1.103 -0.567 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.349 1.281 0.163 1.00 0.00 H new ATOM 90 N TRP A 658 3.971 1.986 1.213 1.00 0.00 N ATOM 91 CA TRP A 658 3.297 0.719 0.986 1.00 0.00 C ATOM 92 C TRP A 658 2.049 0.948 0.158 1.00 0.00 C ATOM 93 O TRP A 658 1.704 0.135 -0.696 1.00 0.00 O ATOM 94 CB TRP A 658 2.947 0.034 2.308 1.00 0.00 C ATOM 95 CG TRP A 658 3.898 -1.065 2.666 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.584 -2.277 3.211 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.321 -1.056 2.497 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.725 -3.021 3.391 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.803 -2.292 2.960 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.234 -0.122 1.999 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.156 -2.618 2.938 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.577 -0.446 1.979 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.026 -1.686 2.446 1.00 0.00 C ATOM 0 H TRP A 658 3.777 2.416 2.118 1.00 0.00 H new ATOM 0 HA TRP A 658 3.973 0.059 0.442 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.942 0.777 3.106 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.938 -0.373 2.244 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.586 -2.603 3.463 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.764 -3.962 3.782 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.895 0.837 1.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.506 -3.574 3.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.291 0.269 1.597 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.082 -1.911 2.417 1.00 0.00 H new ATOM 114 N ALA A 659 1.389 2.078 0.387 1.00 0.00 N ATOM 115 CA ALA A 659 0.205 2.409 -0.379 1.00 0.00 C ATOM 116 C ALA A 659 0.621 2.752 -1.800 1.00 0.00 C ATOM 117 O ALA A 659 -0.026 2.342 -2.763 1.00 0.00 O ATOM 118 CB ALA A 659 -0.559 3.563 0.260 1.00 0.00 C ATOM 0 H ALA A 659 1.654 2.769 1.089 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.466 1.551 -0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.443 3.789 -0.337 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.864 3.283 1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.083 4.443 0.306 1.00 0.00 H new ATOM 124 N GLU A 660 1.734 3.483 -1.923 1.00 0.00 N ATOM 125 CA GLU A 660 2.259 3.857 -3.232 1.00 0.00 C ATOM 126 C GLU A 660 2.318 2.637 -4.140 1.00 0.00 C ATOM 127 O GLU A 660 2.182 2.741 -5.358 1.00 0.00 O ATOM 128 CB GLU A 660 3.649 4.498 -3.110 1.00 0.00 C ATOM 129 CG GLU A 660 4.800 3.507 -2.973 1.00 0.00 C ATOM 130 CD GLU A 660 5.745 3.545 -4.158 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.881 4.621 -4.776 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.349 2.496 -4.468 1.00 0.00 O ATOM 0 H GLU A 660 2.283 3.824 -1.134 1.00 0.00 H new ATOM 0 HA GLU A 660 1.586 4.595 -3.670 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.826 5.119 -3.988 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.653 5.161 -2.245 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.357 3.726 -2.062 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.397 2.500 -2.866 1.00 0.00 H new ATOM 139 N TYR A 661 2.515 1.476 -3.524 1.00 0.00 N ATOM 140 CA TYR A 661 2.586 0.226 -4.258 1.00 0.00 C ATOM 141 C TYR A 661 1.214 -0.160 -4.768 1.00 0.00 C ATOM 142 O TYR A 661 1.008 -0.335 -5.966 1.00 0.00 O ATOM 143 CB TYR A 661 3.154 -0.874 -3.366 1.00 0.00 C ATOM 144 CG TYR A 661 4.650 -0.791 -3.244 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.423 -0.633 -4.377 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.286 -0.853 -2.011 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.789 -0.543 -4.302 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.662 -0.757 -1.919 1.00 0.00 C ATOM 149 CZ TYR A 661 7.411 -0.601 -3.069 1.00 0.00 C ATOM 150 OH TYR A 661 8.781 -0.499 -2.986 1.00 0.00 O ATOM 0 H TYR A 661 2.628 1.379 -2.515 1.00 0.00 H new ATOM 0 HA TYR A 661 3.248 0.356 -5.114 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.706 -0.803 -2.375 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.878 -1.847 -3.772 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.942 -0.579 -5.342 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.699 -0.978 -1.113 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.376 -0.427 -5.201 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.148 -0.804 -0.955 1.00 0.00 H new ATOM 0 HH TYR A 661 9.057 -0.558 -2.048 1.00 0.00 H new ATOM 160 N TYR A 662 0.271 -0.264 -3.849 1.00 0.00 N ATOM 161 CA TYR A 662 -1.093 -0.603 -4.199 1.00 0.00 C ATOM 162 C TYR A 662 -1.711 0.506 -5.033 1.00 0.00 C ATOM 163 O TYR A 662 -2.731 0.308 -5.687 1.00 0.00 O ATOM 164 CB TYR A 662 -1.897 -0.853 -2.929 1.00 0.00 C ATOM 165 CG TYR A 662 -1.167 -1.756 -1.973 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.023 -3.111 -2.236 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.595 -1.245 -0.824 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.328 -3.932 -1.372 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.098 -2.054 0.049 1.00 0.00 C ATOM 170 CZ TYR A 662 0.232 -3.399 -0.228 1.00 0.00 C ATOM 171 OH TYR A 662 0.926 -4.213 0.638 1.00 0.00 O ATOM 0 H TYR A 662 0.427 -0.118 -2.852 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.101 -1.514 -4.798 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.109 0.098 -2.440 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.857 -1.299 -3.189 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.461 -3.529 -3.130 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.693 -0.192 -0.606 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.223 -4.985 -1.589 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.534 -1.638 0.945 1.00 0.00 H new ATOM 0 HH TYR A 662 1.257 -3.682 1.392 1.00 0.00 H new ATOM 181 N ARG A 663 -1.074 1.675 -5.023 1.00 0.00 N ATOM 182 CA ARG A 663 -1.559 2.801 -5.796 1.00 0.00 C ATOM 183 C ARG A 663 -1.266 2.607 -7.277 1.00 0.00 C ATOM 184 O ARG A 663 -1.767 3.354 -8.118 1.00 0.00 O ATOM 185 CB ARG A 663 -0.931 4.114 -5.314 1.00 0.00 C ATOM 186 CG ARG A 663 -1.462 4.622 -3.980 1.00 0.00 C ATOM 187 CD ARG A 663 -2.974 4.518 -3.890 1.00 0.00 C ATOM 188 NE ARG A 663 -3.640 5.346 -4.893 1.00 0.00 N ATOM 189 CZ ARG A 663 -4.853 5.872 -4.738 1.00 0.00 C ATOM 190 NH1 ARG A 663 -5.550 5.646 -3.632 1.00 0.00 N ATOM 191 NH2 ARG A 663 -5.374 6.625 -5.698 1.00 0.00 N ATOM 0 H ARG A 663 -0.225 1.860 -4.489 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.638 2.856 -5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 663 0.147 3.976 -5.232 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.098 4.880 -6.071 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -1.011 4.050 -3.169 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -1.162 5.661 -3.843 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.274 3.478 -4.021 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -3.300 4.821 -2.895 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.145 5.532 -5.765 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -5.157 5.065 -2.891 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -6.479 6.053 -3.522 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -4.845 6.800 -6.553 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -6.303 7.029 -5.582 1.00 0.00 H new ATOM 205 N SER A 664 -0.451 1.607 -7.598 1.00 0.00 N ATOM 206 CA SER A 664 -0.109 1.338 -8.984 1.00 0.00 C ATOM 207 C SER A 664 0.375 -0.093 -9.190 1.00 0.00 C ATOM 208 O SER A 664 0.983 -0.410 -10.211 1.00 0.00 O ATOM 209 CB SER A 664 0.929 2.338 -9.461 1.00 0.00 C ATOM 210 OG SER A 664 1.498 1.945 -10.698 1.00 0.00 O ATOM 0 H SER A 664 -0.020 0.977 -6.922 1.00 0.00 H new ATOM 0 HA SER A 664 -1.014 1.450 -9.581 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.468 3.320 -9.567 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.715 2.434 -8.712 1.00 0.00 H new ATOM 0 HG SER A 664 1.070 1.119 -11.007 1.00 0.00 H new ATOM 216 N VAL A 665 0.071 -0.963 -8.233 1.00 0.00 N ATOM 217 CA VAL A 665 0.442 -2.363 -8.337 1.00 0.00 C ATOM 218 C VAL A 665 -0.805 -3.216 -8.547 1.00 0.00 C ATOM 219 O VAL A 665 -0.714 -4.389 -8.909 1.00 0.00 O ATOM 220 CB VAL A 665 1.226 -2.858 -7.096 1.00 0.00 C ATOM 221 CG1 VAL A 665 0.301 -3.116 -5.911 1.00 0.00 C ATOM 222 CG2 VAL A 665 2.021 -4.108 -7.438 1.00 0.00 C ATOM 0 H VAL A 665 -0.431 -0.720 -7.379 1.00 0.00 H new ATOM 0 HA VAL A 665 1.105 -2.463 -9.196 1.00 0.00 H new ATOM 0 HB VAL A 665 1.919 -2.069 -6.803 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.888 -3.462 -5.060 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.215 -2.194 -5.645 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.431 -3.877 -6.180 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.567 -4.445 -6.557 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.340 -4.894 -7.765 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.727 -3.883 -8.238 1.00 0.00 H new ATOM 232 N GLY A 666 -1.976 -2.611 -8.324 1.00 0.00 N ATOM 233 CA GLY A 666 -3.223 -3.331 -8.505 1.00 0.00 C ATOM 234 C GLY A 666 -4.038 -3.414 -7.231 1.00 0.00 C ATOM 235 O GLY A 666 -4.610 -4.459 -6.922 1.00 0.00 O ATOM 0 H GLY A 666 -2.078 -1.642 -8.023 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.813 -2.839 -9.278 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.008 -4.339 -8.861 1.00 0.00 H new ATOM 239 N LYS A 667 -4.092 -2.313 -6.491 1.00 0.00 N ATOM 240 CA LYS A 667 -4.845 -2.274 -5.245 1.00 0.00 C ATOM 241 C LYS A 667 -4.999 -0.843 -4.738 1.00 0.00 C ATOM 242 O LYS A 667 -4.893 -0.587 -3.540 1.00 0.00 O ATOM 243 CB LYS A 667 -4.155 -3.133 -4.183 1.00 0.00 C ATOM 244 CG LYS A 667 -4.601 -4.587 -4.189 1.00 0.00 C ATOM 245 CD LYS A 667 -3.489 -5.513 -4.657 1.00 0.00 C ATOM 246 CE LYS A 667 -4.037 -6.857 -5.109 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.068 -7.961 -4.867 1.00 0.00 N ATOM 0 H LYS A 667 -3.625 -1.439 -6.732 1.00 0.00 H new ATOM 0 HA LYS A 667 -5.839 -2.675 -5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -3.077 -3.092 -4.339 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.351 -2.706 -3.199 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -4.917 -4.875 -3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -5.467 -4.700 -4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -2.946 -5.045 -5.478 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.775 -5.664 -3.848 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -4.966 -7.067 -4.579 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -4.279 -6.812 -6.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.479 -8.860 -5.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -2.190 -7.774 -5.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -2.857 -8.021 -3.850 1.00 0.00 H new ATOM 261 N ILE A 668 -5.261 0.090 -5.651 1.00 0.00 N ATOM 262 CA ILE A 668 -5.440 1.493 -5.282 1.00 0.00 C ATOM 263 C ILE A 668 -6.513 1.615 -4.216 1.00 0.00 C ATOM 264 O ILE A 668 -6.278 2.137 -3.126 1.00 0.00 O ATOM 265 CB ILE A 668 -5.845 2.350 -6.501 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.617 2.676 -7.341 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.547 3.636 -6.068 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.104 1.502 -8.143 1.00 0.00 C ATOM 0 H ILE A 668 -5.354 -0.099 -6.649 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.487 1.858 -4.900 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.547 1.773 -7.102 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.859 3.492 -8.022 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.823 3.032 -6.685 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.819 4.217 -6.950 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.447 3.388 -5.505 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.877 4.223 -5.440 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.229 1.808 -8.716 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.830 0.692 -7.467 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.882 1.159 -8.824 1.00 0.00 H new ATOM 280 N GLU A 669 -7.690 1.121 -4.551 1.00 0.00 N ATOM 281 CA GLU A 669 -8.824 1.147 -3.650 1.00 0.00 C ATOM 282 C GLU A 669 -8.430 0.609 -2.282 1.00 0.00 C ATOM 283 O GLU A 669 -8.807 1.165 -1.250 1.00 0.00 O ATOM 284 CB GLU A 669 -9.951 0.323 -4.258 1.00 0.00 C ATOM 285 CG GLU A 669 -11.331 0.932 -4.064 1.00 0.00 C ATOM 286 CD GLU A 669 -12.059 0.356 -2.864 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.280 -0.873 -2.837 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.407 1.135 -1.952 1.00 0.00 O ATOM 0 H GLU A 669 -7.886 0.691 -5.455 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.163 2.174 -3.512 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.765 0.201 -5.325 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.939 -0.674 -3.817 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.234 2.011 -3.942 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.927 0.765 -4.961 1.00 0.00 H new ATOM 295 N GLU A 670 -7.639 -0.457 -2.282 1.00 0.00 N ATOM 296 CA GLU A 670 -7.161 -1.042 -1.040 1.00 0.00 C ATOM 297 C GLU A 670 -6.038 -0.188 -0.479 1.00 0.00 C ATOM 298 O GLU A 670 -5.826 -0.149 0.732 1.00 0.00 O ATOM 299 CB GLU A 670 -6.679 -2.477 -1.267 1.00 0.00 C ATOM 300 CG GLU A 670 -6.977 -3.409 -0.104 1.00 0.00 C ATOM 301 CD GLU A 670 -8.422 -3.866 -0.077 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.892 -4.409 -1.099 1.00 0.00 O ATOM 303 OE2 GLU A 670 -9.084 -3.681 0.965 1.00 0.00 O ATOM 0 H GLU A 670 -7.317 -0.931 -3.126 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.982 -1.073 -0.324 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.149 -2.871 -2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.604 -2.466 -1.447 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.325 -4.281 -0.166 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -6.743 -2.902 0.832 1.00 0.00 H new ATOM 310 N ALA A 671 -5.335 0.528 -1.361 1.00 0.00 N ATOM 311 CA ALA A 671 -4.268 1.400 -0.918 1.00 0.00 C ATOM 312 C ALA A 671 -4.845 2.467 -0.009 1.00 0.00 C ATOM 313 O ALA A 671 -4.228 2.858 0.981 1.00 0.00 O ATOM 314 CB ALA A 671 -3.544 2.021 -2.095 1.00 0.00 C ATOM 0 H ALA A 671 -5.489 0.516 -2.369 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.535 0.814 -0.364 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.748 2.671 -1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.115 1.234 -2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.248 2.606 -2.687 1.00 0.00 H new ATOM 320 N GLU A 672 -6.065 2.904 -0.326 1.00 0.00 N ATOM 321 CA GLU A 672 -6.744 3.886 0.501 1.00 0.00 C ATOM 322 C GLU A 672 -6.873 3.327 1.913 1.00 0.00 C ATOM 323 O GLU A 672 -6.950 4.071 2.890 1.00 0.00 O ATOM 324 CB GLU A 672 -8.121 4.219 -0.076 1.00 0.00 C ATOM 325 CG GLU A 672 -8.103 4.508 -1.569 1.00 0.00 C ATOM 326 CD GLU A 672 -8.343 5.972 -1.883 1.00 0.00 C ATOM 327 OE1 GLU A 672 -7.381 6.764 -1.790 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.491 6.327 -2.221 1.00 0.00 O ATOM 0 H GLU A 672 -6.593 2.594 -1.142 1.00 0.00 H new ATOM 0 HA GLU A 672 -6.165 4.809 0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.797 3.386 0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.525 5.085 0.448 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.141 4.205 -1.982 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.866 3.905 -2.061 1.00 0.00 H new ATOM 335 N ALA A 673 -6.864 1.995 2.002 1.00 0.00 N ATOM 336 CA ALA A 673 -6.942 1.309 3.278 1.00 0.00 C ATOM 337 C ALA A 673 -5.584 1.338 3.959 1.00 0.00 C ATOM 338 O ALA A 673 -5.487 1.499 5.175 1.00 0.00 O ATOM 339 CB ALA A 673 -7.415 -0.125 3.086 1.00 0.00 C ATOM 0 H ALA A 673 -6.803 1.373 1.196 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.666 1.821 3.912 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.467 -0.624 4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.403 -0.124 2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.714 -0.656 2.442 1.00 0.00 H new ATOM 345 N ILE A 674 -4.532 1.208 3.154 1.00 0.00 N ATOM 346 CA ILE A 674 -3.171 1.247 3.666 1.00 0.00 C ATOM 347 C ILE A 674 -2.906 2.600 4.302 1.00 0.00 C ATOM 348 O ILE A 674 -2.379 2.689 5.406 1.00 0.00 O ATOM 349 CB ILE A 674 -2.136 0.991 2.546 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.967 -0.503 2.313 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.790 1.615 2.886 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.785 -1.025 1.164 1.00 0.00 C ATOM 0 H ILE A 674 -4.599 1.075 2.145 1.00 0.00 H new ATOM 0 HA ILE A 674 -3.067 0.457 4.409 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.510 1.457 1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.915 -0.717 2.127 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.246 -1.038 3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.084 1.418 2.080 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.909 2.691 3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.412 1.183 3.813 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.616 -2.096 1.054 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.842 -0.842 1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.490 -0.516 0.246 1.00 0.00 H new ATOM 364 N GLU A 675 -3.282 3.657 3.595 1.00 0.00 N ATOM 365 CA GLU A 675 -3.090 5.009 4.095 1.00 0.00 C ATOM 366 C GLU A 675 -3.590 5.129 5.533 1.00 0.00 C ATOM 367 O GLU A 675 -3.117 5.968 6.294 1.00 0.00 O ATOM 368 CB GLU A 675 -3.800 6.014 3.187 1.00 0.00 C ATOM 369 CG GLU A 675 -2.868 7.056 2.591 1.00 0.00 C ATOM 370 CD GLU A 675 -3.612 8.135 1.828 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.248 8.991 2.478 1.00 0.00 O ATOM 372 OE2 GLU A 675 -3.557 8.125 0.580 1.00 0.00 O ATOM 0 H GLU A 675 -3.721 3.603 2.676 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.023 5.233 4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.294 5.475 2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.580 6.519 3.757 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.286 7.516 3.389 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -2.161 6.565 1.922 1.00 0.00 H new ATOM 379 N LYS A 676 -4.541 4.273 5.904 1.00 0.00 N ATOM 380 CA LYS A 676 -5.081 4.284 7.258 1.00 0.00 C ATOM 381 C LYS A 676 -4.039 3.797 8.265 1.00 0.00 C ATOM 382 O LYS A 676 -4.069 4.186 9.433 1.00 0.00 O ATOM 383 CB LYS A 676 -6.340 3.416 7.338 1.00 0.00 C ATOM 384 CG LYS A 676 -7.494 4.085 8.067 1.00 0.00 C ATOM 385 CD LYS A 676 -7.447 3.802 9.560 1.00 0.00 C ATOM 386 CE LYS A 676 -8.152 2.501 9.903 1.00 0.00 C ATOM 387 NZ LYS A 676 -7.514 1.812 11.060 1.00 0.00 N ATOM 0 H LYS A 676 -4.949 3.569 5.289 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.345 5.311 7.509 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.659 3.159 6.328 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.095 2.481 7.842 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.458 5.161 7.898 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -8.440 3.730 7.658 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -6.409 3.752 9.889 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -7.914 4.624 10.102 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.198 2.704 10.133 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -8.139 1.841 9.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -8.024 0.929 11.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -6.523 1.595 10.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -7.549 2.431 11.895 1.00 0.00 H new ATOM 401 N THR A 677 -3.110 2.957 7.811 1.00 0.00 N ATOM 402 CA THR A 677 -2.062 2.446 8.690 1.00 0.00 C ATOM 403 C THR A 677 -1.158 3.584 9.147 1.00 0.00 C ATOM 404 O THR A 677 -0.563 3.521 10.223 1.00 0.00 O ATOM 405 CB THR A 677 -1.231 1.354 8.002 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.854 0.913 6.808 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.014 0.138 8.876 1.00 0.00 C ATOM 0 H THR A 677 -3.062 2.619 6.850 1.00 0.00 H new ATOM 0 HA THR A 677 -2.545 1.999 9.559 1.00 0.00 H new ATOM 0 HB THR A 677 -0.268 1.818 7.791 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.918 1.660 6.177 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.420 -0.598 8.334 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.487 0.432 9.784 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.978 -0.297 9.140 1.00 0.00 H new ATOM 415 N LEU A 678 -1.070 4.634 8.330 1.00 0.00 N ATOM 416 CA LEU A 678 -0.250 5.791 8.668 1.00 0.00 C ATOM 417 C LEU A 678 -0.653 6.329 10.033 1.00 0.00 C ATOM 418 O LEU A 678 0.184 6.813 10.796 1.00 0.00 O ATOM 419 CB LEU A 678 -0.394 6.887 7.610 1.00 0.00 C ATOM 420 CG LEU A 678 0.588 6.794 6.442 1.00 0.00 C ATOM 421 CD1 LEU A 678 -0.035 6.034 5.283 1.00 0.00 C ATOM 422 CD2 LEU A 678 1.024 8.183 5.999 1.00 0.00 C ATOM 0 H LEU A 678 -1.554 4.705 7.435 1.00 0.00 H new ATOM 0 HA LEU A 678 0.794 5.478 8.698 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.409 6.857 7.214 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.269 7.856 8.093 1.00 0.00 H new ATOM 0 HG LEU A 678 1.471 6.248 6.776 1.00 0.00 H new ATOM 0 HD11 LEU A 678 0.678 5.977 4.460 1.00 0.00 H new ATOM 0 HD12 LEU A 678 -0.296 5.027 5.607 1.00 0.00 H new ATOM 0 HD13 LEU A 678 -0.934 6.552 4.949 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.723 8.097 5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.151 8.755 5.683 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.511 8.694 6.830 1.00 0.00 H new ATOM 434 N LYS A 679 -1.944 6.224 10.340 1.00 0.00 N ATOM 435 CA LYS A 679 -2.460 6.684 11.623 1.00 0.00 C ATOM 436 C LYS A 679 -1.726 5.999 12.775 1.00 0.00 C ATOM 437 O LYS A 679 -1.691 6.511 13.894 1.00 0.00 O ATOM 438 CB LYS A 679 -3.960 6.403 11.719 1.00 0.00 C ATOM 439 CG LYS A 679 -4.586 6.872 13.023 1.00 0.00 C ATOM 440 CD LYS A 679 -6.012 7.356 12.814 1.00 0.00 C ATOM 441 CE LYS A 679 -6.883 7.060 14.023 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.635 5.783 13.868 1.00 0.00 N ATOM 0 H LYS A 679 -2.648 5.826 9.719 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.294 7.759 11.695 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.466 6.891 10.886 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.128 5.332 11.610 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.580 6.056 13.745 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.986 7.677 13.447 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.009 8.429 12.621 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.435 6.874 11.933 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.259 7.008 14.915 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -7.586 7.879 14.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -8.217 5.618 14.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -8.250 5.841 13.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -6.964 4.997 13.751 1.00 0.00 H new