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 -15:sc= -3.63 USER MOD Set 1.2: A 677 THR OG1 : rot 73:sc= 1.11 USER MOD Set 2.1: A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 GLN : amide:sc= -0.386 K(o=-0.39,f=-3.6!) 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 -56:sc= 1.12 USER MOD Single : A 667 LYS NZ :NH3+ 138:sc= -0.45 (180deg=-1.57!) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.673 3.112 7.170 1.00 0.00 N ATOM 32 CA TYR A 654 5.090 2.677 5.839 1.00 0.00 C ATOM 33 C TYR A 654 3.938 2.728 4.841 1.00 0.00 C ATOM 34 O TYR A 654 4.155 2.624 3.634 1.00 0.00 O ATOM 35 CB TYR A 654 5.670 1.256 5.897 1.00 0.00 C ATOM 36 CG TYR A 654 4.671 0.179 6.291 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.534 0.477 7.039 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.872 -1.148 5.916 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.639 -0.499 7.398 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.972 -2.134 6.274 1.00 0.00 C ATOM 41 CZ TYR A 654 2.857 -1.804 7.016 1.00 0.00 C ATOM 42 OH TYR A 654 1.959 -2.783 7.375 1.00 0.00 O ATOM 0 HA TYR A 654 5.861 3.367 5.497 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.086 1.007 4.921 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.496 1.244 6.608 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.353 1.498 7.343 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.745 -1.410 5.336 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.765 -0.244 7.979 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.141 -3.158 5.974 1.00 0.00 H new ATOM 0 HH TYR A 654 2.260 -3.647 7.025 1.00 0.00 H new ATOM 52 N SER A 655 2.716 2.891 5.341 1.00 0.00 N ATOM 53 CA SER A 655 1.539 2.952 4.483 1.00 0.00 C ATOM 54 C SER A 655 1.751 3.891 3.302 1.00 0.00 C ATOM 55 O SER A 655 1.155 3.714 2.244 1.00 0.00 O ATOM 56 CB SER A 655 0.321 3.405 5.284 1.00 0.00 C ATOM 57 OG SER A 655 0.089 2.550 6.386 1.00 0.00 O ATOM 0 H SER A 655 2.516 2.983 6.337 1.00 0.00 H new ATOM 0 HA SER A 655 1.368 1.948 4.093 1.00 0.00 H new ATOM 0 HB2 SER A 655 0.473 4.425 5.637 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.558 3.418 4.639 1.00 0.00 H new ATOM 0 HG SER A 655 0.600 1.722 6.271 1.00 0.00 H new ATOM 63 N ALA A 656 2.598 4.894 3.478 1.00 0.00 N ATOM 64 CA ALA A 656 2.859 5.840 2.408 1.00 0.00 C ATOM 65 C ALA A 656 3.511 5.156 1.229 1.00 0.00 C ATOM 66 O ALA A 656 2.929 5.063 0.148 1.00 0.00 O ATOM 67 CB ALA A 656 3.738 6.982 2.895 1.00 0.00 C ATOM 0 H ALA A 656 3.110 5.072 4.342 1.00 0.00 H new ATOM 0 HA ALA A 656 1.900 6.249 2.088 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.919 7.677 2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.237 7.505 3.710 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.689 6.584 3.250 1.00 0.00 H new ATOM 73 N GLN A 657 4.723 4.678 1.439 1.00 0.00 N ATOM 74 CA GLN A 657 5.446 4.001 0.382 1.00 0.00 C ATOM 75 C GLN A 657 4.816 2.645 0.091 1.00 0.00 C ATOM 76 O GLN A 657 5.062 2.048 -0.957 1.00 0.00 O ATOM 77 CB GLN A 657 6.920 3.835 0.755 1.00 0.00 C ATOM 78 CG GLN A 657 7.868 4.018 -0.419 1.00 0.00 C ATOM 79 CD GLN A 657 8.047 5.473 -0.804 1.00 0.00 C ATOM 80 OE1 GLN A 657 7.077 6.225 -0.896 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.291 5.877 -1.031 1.00 0.00 N ATOM 0 H GLN A 657 5.224 4.746 2.325 1.00 0.00 H new ATOM 0 HA GLN A 657 5.387 4.612 -0.518 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.173 4.556 1.532 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.069 2.843 1.181 1.00 0.00 H new ATOM 0 HG2 GLN A 657 8.839 3.591 -0.167 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.489 3.463 -1.277 1.00 0.00 H new ATOM 0 HE21 GLN A 657 10.065 5.219 -0.943 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.473 6.846 -1.293 1.00 0.00 H new ATOM 90 N TRP A 658 3.995 2.160 1.020 1.00 0.00 N ATOM 91 CA TRP A 658 3.330 0.882 0.840 1.00 0.00 C ATOM 92 C TRP A 658 2.053 1.064 0.046 1.00 0.00 C ATOM 93 O TRP A 658 1.705 0.224 -0.782 1.00 0.00 O ATOM 94 CB TRP A 658 3.029 0.219 2.188 1.00 0.00 C ATOM 95 CG TRP A 658 3.989 -0.876 2.534 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.692 -2.070 3.126 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.404 -0.881 2.307 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.835 -2.816 3.281 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.898 -2.107 2.785 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.300 0.032 1.745 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.248 -2.441 2.718 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.639 -0.302 1.679 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.102 -1.530 2.163 1.00 0.00 C ATOM 0 H TRP A 658 3.779 2.633 1.898 1.00 0.00 H new ATOM 0 HA TRP A 658 4.002 0.226 0.286 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.054 0.976 2.972 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.017 -0.186 2.168 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.703 -2.382 3.428 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.885 -3.746 3.697 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.952 0.983 1.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.608 -3.388 3.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.340 0.397 1.247 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.155 -1.763 2.097 1.00 0.00 H new ATOM 114 N ALA A 659 1.367 2.179 0.274 1.00 0.00 N ATOM 115 CA ALA A 659 0.148 2.452 -0.460 1.00 0.00 C ATOM 116 C ALA A 659 0.505 2.855 -1.882 1.00 0.00 C ATOM 117 O ALA A 659 -0.239 2.577 -2.821 1.00 0.00 O ATOM 118 CB ALA A 659 -0.677 3.538 0.222 1.00 0.00 C ATOM 0 H ALA A 659 1.633 2.895 0.951 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.464 1.550 -0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.585 3.720 -0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.943 3.215 1.228 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.093 4.457 0.279 1.00 0.00 H new ATOM 124 N GLU A 660 1.671 3.493 -2.038 1.00 0.00 N ATOM 125 CA GLU A 660 2.138 3.904 -3.356 1.00 0.00 C ATOM 126 C GLU A 660 2.161 2.703 -4.287 1.00 0.00 C ATOM 127 O GLU A 660 1.960 2.827 -5.495 1.00 0.00 O ATOM 128 CB GLU A 660 3.529 4.550 -3.282 1.00 0.00 C ATOM 129 CG GLU A 660 4.684 3.561 -3.158 1.00 0.00 C ATOM 130 CD GLU A 660 5.623 3.603 -4.349 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.624 4.622 -5.071 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.358 2.616 -4.558 1.00 0.00 O ATOM 0 H GLU A 660 2.300 3.732 -1.271 1.00 0.00 H new ATOM 0 HA GLU A 660 1.448 4.652 -3.746 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.681 5.156 -4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.555 5.228 -2.429 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.246 3.778 -2.250 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.284 2.553 -3.052 1.00 0.00 H new ATOM 139 N TYR A 661 2.398 1.536 -3.700 1.00 0.00 N ATOM 140 CA TYR A 661 2.436 0.298 -4.454 1.00 0.00 C ATOM 141 C TYR A 661 1.044 -0.062 -4.927 1.00 0.00 C ATOM 142 O TYR A 661 0.768 -0.095 -6.124 1.00 0.00 O ATOM 143 CB TYR A 661 3.004 -0.816 -3.583 1.00 0.00 C ATOM 144 CG TYR A 661 4.497 -0.727 -3.441 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.293 -0.650 -4.567 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.109 -0.706 -2.195 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.659 -0.560 -4.469 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.483 -0.611 -2.082 1.00 0.00 C ATOM 149 CZ TYR A 661 7.255 -0.538 -3.224 1.00 0.00 C ATOM 150 OH TYR A 661 8.623 -0.443 -3.121 1.00 0.00 O ATOM 0 H TYR A 661 2.567 1.426 -2.700 1.00 0.00 H new ATOM 0 HA TYR A 661 3.077 0.427 -5.326 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.545 -0.772 -2.596 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.740 -1.781 -4.014 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.832 -0.661 -5.543 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.504 -0.765 -1.303 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.265 -0.507 -5.362 1.00 0.00 H new ATOM 0 HE2 TYR A 661 6.949 -0.594 -1.108 1.00 0.00 H new ATOM 0 HH TYR A 661 8.880 -0.439 -2.175 1.00 0.00 H new ATOM 160 N TYR A 662 0.167 -0.309 -3.971 1.00 0.00 N ATOM 161 CA TYR A 662 -1.211 -0.650 -4.268 1.00 0.00 C ATOM 162 C TYR A 662 -1.878 0.459 -5.065 1.00 0.00 C ATOM 163 O TYR A 662 -2.882 0.232 -5.735 1.00 0.00 O ATOM 164 CB TYR A 662 -1.959 -0.923 -2.971 1.00 0.00 C ATOM 165 CG TYR A 662 -1.185 -1.832 -2.060 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.116 -3.198 -2.291 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.501 -1.313 -0.981 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.385 -4.021 -1.461 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.234 -2.119 -0.146 1.00 0.00 C ATOM 170 CZ TYR A 662 0.291 -3.477 -0.386 1.00 0.00 C ATOM 171 OH TYR A 662 1.025 -4.290 0.447 1.00 0.00 O ATOM 0 H TYR A 662 0.388 -0.279 -2.976 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.234 -1.552 -4.880 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.157 0.020 -2.461 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.926 -1.373 -3.197 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.642 -3.623 -3.133 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.544 -0.251 -0.788 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.341 -5.083 -1.650 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.764 -1.693 0.693 1.00 0.00 H new ATOM 0 HH TYR A 662 1.438 -3.749 1.152 1.00 0.00 H new ATOM 181 N ARG A 663 -1.295 1.656 -5.016 1.00 0.00 N ATOM 182 CA ARG A 663 -1.829 2.778 -5.766 1.00 0.00 C ATOM 183 C ARG A 663 -1.400 2.695 -7.228 1.00 0.00 C ATOM 184 O ARG A 663 -1.762 3.546 -8.041 1.00 0.00 O ATOM 185 CB ARG A 663 -1.376 4.109 -5.160 1.00 0.00 C ATOM 186 CG ARG A 663 -2.477 4.841 -4.410 1.00 0.00 C ATOM 187 CD ARG A 663 -2.148 4.986 -2.934 1.00 0.00 C ATOM 188 NE ARG A 663 -3.257 5.564 -2.179 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.541 6.865 -2.158 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.802 7.724 -2.848 1.00 0.00 N ATOM 191 NH2 ARG A 663 -4.568 7.307 -1.444 1.00 0.00 N ATOM 0 H ARG A 663 -0.461 1.867 -4.468 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.917 2.730 -5.714 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.545 3.925 -4.480 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.000 4.752 -5.956 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.623 5.828 -4.849 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.416 4.300 -4.522 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.899 4.009 -2.521 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.265 5.615 -2.820 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.848 4.935 -1.636 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.011 7.389 -3.399 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.025 8.719 -2.828 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -5.139 6.651 -0.912 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -4.786 8.303 -1.427 1.00 0.00 H new ATOM 205 N SER A 664 -0.626 1.662 -7.557 1.00 0.00 N ATOM 206 CA SER A 664 -0.155 1.466 -8.917 1.00 0.00 C ATOM 207 C SER A 664 0.316 0.034 -9.140 1.00 0.00 C ATOM 208 O SER A 664 1.092 -0.241 -10.055 1.00 0.00 O ATOM 209 CB SER A 664 0.957 2.453 -9.230 1.00 0.00 C ATOM 210 OG SER A 664 1.558 2.171 -10.481 1.00 0.00 O ATOM 0 H SER A 664 -0.314 0.950 -6.896 1.00 0.00 H new ATOM 0 HA SER A 664 -0.988 1.646 -9.596 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.555 3.466 -9.237 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.712 2.415 -8.445 1.00 0.00 H new ATOM 0 HG SER A 664 1.887 1.248 -10.485 1.00 0.00 H new ATOM 216 N VAL A 665 -0.181 -0.881 -8.312 1.00 0.00 N ATOM 217 CA VAL A 665 0.163 -2.289 -8.432 1.00 0.00 C ATOM 218 C VAL A 665 -1.081 -3.102 -8.786 1.00 0.00 C ATOM 219 O VAL A 665 -0.988 -4.281 -9.130 1.00 0.00 O ATOM 220 CB VAL A 665 0.819 -2.841 -7.138 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.222 -3.324 -6.133 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.798 -3.957 -7.475 1.00 0.00 C ATOM 0 H VAL A 665 -0.825 -0.669 -7.550 1.00 0.00 H new ATOM 0 HA VAL A 665 0.897 -2.383 -9.232 1.00 0.00 H new ATOM 0 HB VAL A 665 1.364 -2.021 -6.670 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.280 -3.702 -5.242 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.874 -2.495 -5.858 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.817 -4.120 -6.580 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.250 -4.334 -6.558 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.268 -4.766 -7.978 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.578 -3.571 -8.132 1.00 0.00 H new ATOM 232 N GLY A 666 -2.248 -2.455 -8.710 1.00 0.00 N ATOM 233 CA GLY A 666 -3.489 -3.128 -9.038 1.00 0.00 C ATOM 234 C GLY A 666 -4.489 -3.121 -7.896 1.00 0.00 C ATOM 235 O GLY A 666 -5.170 -4.120 -7.662 1.00 0.00 O ATOM 0 H GLY A 666 -2.350 -1.480 -8.428 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.937 -2.648 -9.908 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.273 -4.159 -9.318 1.00 0.00 H new ATOM 239 N LYS A 667 -4.587 -1.999 -7.185 1.00 0.00 N ATOM 240 CA LYS A 667 -5.525 -1.896 -6.070 1.00 0.00 C ATOM 241 C LYS A 667 -5.441 -0.538 -5.371 1.00 0.00 C ATOM 242 O LYS A 667 -5.286 -0.469 -4.151 1.00 0.00 O ATOM 243 CB LYS A 667 -5.271 -3.017 -5.059 1.00 0.00 C ATOM 244 CG LYS A 667 -3.805 -3.191 -4.694 1.00 0.00 C ATOM 245 CD LYS A 667 -3.262 -4.529 -5.171 1.00 0.00 C ATOM 246 CE LYS A 667 -3.762 -5.674 -4.304 1.00 0.00 C ATOM 247 NZ LYS A 667 -5.000 -6.290 -4.856 1.00 0.00 N ATOM 0 H LYS A 667 -4.036 -1.158 -7.358 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.529 -1.995 -6.482 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.840 -2.812 -4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.648 -3.955 -5.467 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.222 -2.383 -5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.688 -3.115 -3.613 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.562 -4.697 -6.205 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.172 -4.508 -5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -2.984 -6.433 -4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -3.957 -5.308 -3.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -4.939 -7.325 -4.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -5.825 -5.949 -4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -5.102 -6.027 -5.857 1.00 0.00 H new ATOM 261 N ILE A 668 -5.566 0.544 -6.141 1.00 0.00 N ATOM 262 CA ILE A 668 -5.524 1.893 -5.571 1.00 0.00 C ATOM 263 C ILE A 668 -6.545 2.017 -4.457 1.00 0.00 C ATOM 264 O ILE A 668 -6.228 2.418 -3.339 1.00 0.00 O ATOM 265 CB ILE A 668 -5.819 2.975 -6.634 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.595 3.196 -7.512 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.242 4.288 -5.980 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.096 1.933 -8.171 1.00 0.00 C ATOM 0 H ILE A 668 -5.696 0.515 -7.152 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.517 2.050 -5.185 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.644 2.624 -7.254 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.837 3.928 -8.282 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.795 3.622 -6.907 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.443 5.031 -6.752 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.143 4.126 -5.389 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.442 4.646 -5.332 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.223 2.162 -8.782 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.823 1.207 -7.406 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.881 1.517 -8.802 1.00 0.00 H new ATOM 280 N GLU A 669 -7.774 1.658 -4.783 1.00 0.00 N ATOM 281 CA GLU A 669 -8.866 1.705 -3.832 1.00 0.00 C ATOM 282 C GLU A 669 -8.478 0.979 -2.553 1.00 0.00 C ATOM 283 O GLU A 669 -8.841 1.395 -1.452 1.00 0.00 O ATOM 284 CB GLU A 669 -10.099 1.075 -4.467 1.00 0.00 C ATOM 285 CG GLU A 669 -11.390 1.821 -4.172 1.00 0.00 C ATOM 286 CD GLU A 669 -12.159 1.218 -3.012 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.509 0.022 -3.089 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.411 1.943 -2.026 1.00 0.00 O ATOM 0 H GLU A 669 -8.041 1.327 -5.710 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.089 2.740 -3.572 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.956 1.028 -5.547 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.194 0.049 -4.113 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.161 2.863 -3.949 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -12.019 1.817 -5.062 1.00 0.00 H new ATOM 295 N GLU A 670 -7.706 -0.086 -2.707 1.00 0.00 N ATOM 296 CA GLU A 670 -7.228 -0.846 -1.566 1.00 0.00 C ATOM 297 C GLU A 670 -6.025 -0.142 -0.964 1.00 0.00 C ATOM 298 O GLU A 670 -5.770 -0.252 0.235 1.00 0.00 O ATOM 299 CB GLU A 670 -6.864 -2.274 -1.975 1.00 0.00 C ATOM 300 CG GLU A 670 -7.195 -3.313 -0.917 1.00 0.00 C ATOM 301 CD GLU A 670 -7.038 -4.733 -1.425 1.00 0.00 C ATOM 302 OE1 GLU A 670 -5.914 -5.098 -1.829 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.039 -5.480 -1.418 1.00 0.00 O ATOM 0 H GLU A 670 -7.398 -0.442 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.022 -0.907 -0.822 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.391 -2.525 -2.896 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.797 -2.319 -2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.546 -3.166 -0.053 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.219 -3.165 -0.575 1.00 0.00 H new ATOM 310 N ALA A 671 -5.297 0.611 -1.794 1.00 0.00 N ATOM 311 CA ALA A 671 -4.150 1.347 -1.300 1.00 0.00 C ATOM 312 C ALA A 671 -4.607 2.361 -0.269 1.00 0.00 C ATOM 313 O ALA A 671 -3.911 2.624 0.709 1.00 0.00 O ATOM 314 CB ALA A 671 -3.400 2.019 -2.430 1.00 0.00 C ATOM 0 H ALA A 671 -5.483 0.721 -2.791 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.460 0.648 -0.829 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.546 2.563 -2.027 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.050 1.264 -3.134 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.063 2.715 -2.944 1.00 0.00 H new ATOM 320 N GLU A 672 -5.811 2.898 -0.465 1.00 0.00 N ATOM 321 CA GLU A 672 -6.365 3.839 0.494 1.00 0.00 C ATOM 322 C GLU A 672 -6.495 3.146 1.844 1.00 0.00 C ATOM 323 O GLU A 672 -6.514 3.791 2.892 1.00 0.00 O ATOM 324 CB GLU A 672 -7.724 4.358 0.018 1.00 0.00 C ATOM 325 CG GLU A 672 -7.695 4.940 -1.388 1.00 0.00 C ATOM 326 CD GLU A 672 -9.082 5.220 -1.930 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.010 4.444 -1.618 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.243 6.216 -2.666 1.00 0.00 O ATOM 0 H GLU A 672 -6.409 2.699 -1.267 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.700 4.697 0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.447 3.543 0.050 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.075 5.122 0.711 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.117 5.864 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.182 4.247 -2.054 1.00 0.00 H new ATOM 335 N ALA A 673 -6.551 1.813 1.802 1.00 0.00 N ATOM 336 CA ALA A 673 -6.639 1.012 3.007 1.00 0.00 C ATOM 337 C ALA A 673 -5.287 0.988 3.706 1.00 0.00 C ATOM 338 O ALA A 673 -5.208 0.955 4.933 1.00 0.00 O ATOM 339 CB ALA A 673 -7.098 -0.400 2.677 1.00 0.00 C ATOM 0 H ALA A 673 -6.536 1.271 0.938 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.375 1.457 3.677 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.158 -0.987 3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.080 -0.362 2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.385 -0.864 1.995 1.00 0.00 H new ATOM 345 N ILE A 674 -4.220 1.024 2.907 1.00 0.00 N ATOM 346 CA ILE A 674 -2.866 1.029 3.441 1.00 0.00 C ATOM 347 C ILE A 674 -2.666 2.238 4.342 1.00 0.00 C ATOM 348 O ILE A 674 -2.242 2.114 5.487 1.00 0.00 O ATOM 349 CB ILE A 674 -1.800 1.079 2.321 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.474 -0.306 1.794 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.529 1.728 2.823 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.589 -0.912 0.994 1.00 0.00 C ATOM 0 H ILE A 674 -4.272 1.050 1.889 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.743 0.102 4.002 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.220 1.671 1.508 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.579 -0.250 1.174 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.240 -0.961 2.633 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.208 1.753 2.020 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.745 2.745 3.150 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.133 1.154 3.661 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.292 -1.901 0.647 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.479 -0.999 1.618 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.808 -0.277 0.136 1.00 0.00 H new ATOM 364 N GLU A 675 -2.965 3.413 3.800 1.00 0.00 N ATOM 365 CA GLU A 675 -2.810 4.657 4.538 1.00 0.00 C ATOM 366 C GLU A 675 -3.377 4.530 5.948 1.00 0.00 C ATOM 367 O GLU A 675 -2.900 5.180 6.877 1.00 0.00 O ATOM 368 CB GLU A 675 -3.483 5.802 3.779 1.00 0.00 C ATOM 369 CG GLU A 675 -2.503 6.836 3.250 1.00 0.00 C ATOM 370 CD GLU A 675 -3.196 8.054 2.670 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.275 7.889 2.063 1.00 0.00 O ATOM 372 OE2 GLU A 675 -2.660 9.171 2.824 1.00 0.00 O ATOM 0 H GLU A 675 -3.317 3.528 2.850 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.746 4.877 4.629 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.051 5.390 2.944 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.198 6.294 4.439 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -1.841 7.149 4.057 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -1.877 6.379 2.483 1.00 0.00 H new ATOM 379 N LYS A 676 -4.386 3.677 6.107 1.00 0.00 N ATOM 380 CA LYS A 676 -4.989 3.465 7.418 1.00 0.00 C ATOM 381 C LYS A 676 -3.958 2.927 8.406 1.00 0.00 C ATOM 382 O LYS A 676 -4.007 3.241 9.595 1.00 0.00 O ATOM 383 CB LYS A 676 -6.173 2.502 7.315 1.00 0.00 C ATOM 384 CG LYS A 676 -7.327 2.855 8.238 1.00 0.00 C ATOM 385 CD LYS A 676 -8.320 3.784 7.558 1.00 0.00 C ATOM 386 CE LYS A 676 -9.751 3.449 7.946 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.003 3.676 9.395 1.00 0.00 N ATOM 0 H LYS A 676 -4.799 3.128 5.353 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.351 4.426 7.784 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.532 2.490 6.286 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.831 1.493 7.545 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.836 1.943 8.551 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -6.941 3.330 9.140 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.100 4.816 7.831 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.208 3.709 6.476 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -10.438 4.058 7.359 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.959 2.408 7.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -10.990 3.436 9.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -9.365 3.076 9.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -9.830 4.675 9.625 1.00 0.00 H new ATOM 401 N THR A 677 -3.012 2.133 7.909 1.00 0.00 N ATOM 402 CA THR A 677 -1.965 1.583 8.763 1.00 0.00 C ATOM 403 C THR A 677 -1.057 2.704 9.245 1.00 0.00 C ATOM 404 O THR A 677 -0.516 2.652 10.350 1.00 0.00 O ATOM 405 CB THR A 677 -1.136 0.520 8.029 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.710 0.202 6.773 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.006 -0.769 8.809 1.00 0.00 C ATOM 0 H THR A 677 -2.950 1.859 6.929 1.00 0.00 H new ATOM 0 HA THR A 677 -2.444 1.102 9.616 1.00 0.00 H new ATOM 0 HB THR A 677 -0.147 0.962 7.905 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.562 0.943 6.149 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.409 -1.481 8.239 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.518 -0.569 9.763 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.996 -1.187 8.988 1.00 0.00 H new ATOM 415 N LEU A 678 -0.910 3.730 8.410 1.00 0.00 N ATOM 416 CA LEU A 678 -0.085 4.881 8.744 1.00 0.00 C ATOM 417 C LEU A 678 -0.481 5.427 10.105 1.00 0.00 C ATOM 418 O LEU A 678 0.360 5.887 10.877 1.00 0.00 O ATOM 419 CB LEU A 678 -0.245 5.966 7.679 1.00 0.00 C ATOM 420 CG LEU A 678 1.044 6.679 7.274 1.00 0.00 C ATOM 421 CD1 LEU A 678 2.141 5.673 6.946 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.779 7.593 6.090 1.00 0.00 C ATOM 0 H LEU A 678 -1.355 3.785 7.494 1.00 0.00 H new ATOM 0 HA LEU A 678 0.959 4.570 8.778 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.687 5.517 6.790 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.952 6.710 8.045 1.00 0.00 H new ATOM 0 HG LEU A 678 1.387 7.283 8.114 1.00 0.00 H new ATOM 0 HD11 LEU A 678 3.049 6.205 6.660 1.00 0.00 H new ATOM 0 HD12 LEU A 678 2.342 5.056 7.822 1.00 0.00 H new ATOM 0 HD13 LEU A 678 1.818 5.038 6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.702 8.098 5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.415 7.003 5.249 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.029 8.335 6.364 1.00 0.00 H new ATOM 434 N LYS A 679 -1.775 5.355 10.396 1.00 0.00 N ATOM 435 CA LYS A 679 -2.297 5.823 11.669 1.00 0.00 C ATOM 436 C LYS A 679 -1.600 5.116 12.832 1.00 0.00 C ATOM 437 O LYS A 679 -1.601 5.607 13.960 1.00 0.00 O ATOM 438 CB LYS A 679 -3.802 5.582 11.727 1.00 0.00 C ATOM 439 CG LYS A 679 -4.445 6.026 13.031 1.00 0.00 C ATOM 440 CD LYS A 679 -5.902 6.412 12.830 1.00 0.00 C ATOM 441 CE LYS A 679 -6.746 5.211 12.435 1.00 0.00 C ATOM 442 NZ LYS A 679 -8.156 5.595 12.143 1.00 0.00 N ATOM 0 H LYS A 679 -2.481 4.976 9.765 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.102 6.892 11.757 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.277 6.110 10.900 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.996 4.520 11.580 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.378 5.221 13.763 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.895 6.875 13.439 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.294 6.848 13.749 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.974 7.178 12.058 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.310 4.734 11.557 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -6.729 4.475 13.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -8.699 4.748 11.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -8.580 6.027 12.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -8.175 6.278 11.359 1.00 0.00 H new