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 Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot 60:sc= -5.27! 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 5:sc= 0.823 USER MOD Single : A 667 LYS NZ :NH3+ -165:sc= -0.0592 (180deg=-0.393) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 77:sc= 0.284 USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.936 -1.496 2.801 1.00 0.00 N ATOM 32 CA TYR A 654 8.986 -2.596 2.704 1.00 0.00 C ATOM 33 C TYR A 654 7.556 -2.094 2.816 1.00 0.00 C ATOM 34 O TYR A 654 6.688 -2.772 3.364 1.00 0.00 O ATOM 35 CB TYR A 654 9.268 -3.631 3.796 1.00 0.00 C ATOM 36 CG TYR A 654 8.875 -3.186 5.195 1.00 0.00 C ATOM 37 CD1 TYR A 654 8.827 -1.837 5.547 1.00 0.00 C ATOM 38 CD2 TYR A 654 8.553 -4.126 6.166 1.00 0.00 C ATOM 39 CE1 TYR A 654 8.471 -1.446 6.824 1.00 0.00 C ATOM 40 CE2 TYR A 654 8.196 -3.740 7.445 1.00 0.00 C ATOM 41 CZ TYR A 654 8.156 -2.401 7.768 1.00 0.00 C ATOM 42 OH TYR A 654 7.800 -2.014 9.039 1.00 0.00 O ATOM 0 HA TYR A 654 9.106 -3.064 1.727 1.00 0.00 H new ATOM 0 HB2 TYR A 654 8.733 -4.550 3.556 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.332 -3.870 3.788 1.00 0.00 H new ATOM 0 HD1 TYR A 654 9.072 -1.086 4.810 1.00 0.00 H new ATOM 0 HD2 TYR A 654 8.582 -5.177 5.918 1.00 0.00 H new ATOM 0 HE1 TYR A 654 8.440 -0.398 7.081 1.00 0.00 H new ATOM 0 HE2 TYR A 654 7.950 -4.485 8.187 1.00 0.00 H new ATOM 0 HH TYR A 654 7.608 -2.808 9.581 1.00 0.00 H new ATOM 52 N SER A 655 7.317 -0.906 2.284 1.00 0.00 N ATOM 53 CA SER A 655 5.990 -0.315 2.313 1.00 0.00 C ATOM 54 C SER A 655 5.561 0.098 0.920 1.00 0.00 C ATOM 55 O SER A 655 4.628 0.880 0.740 1.00 0.00 O ATOM 56 CB SER A 655 5.966 0.881 3.256 1.00 0.00 C ATOM 57 OG SER A 655 7.203 1.011 3.934 1.00 0.00 O ATOM 0 H SER A 655 8.026 -0.332 1.827 1.00 0.00 H new ATOM 0 HA SER A 655 5.286 -1.061 2.680 1.00 0.00 H new ATOM 0 HB2 SER A 655 5.758 1.790 2.692 1.00 0.00 H new ATOM 0 HB3 SER A 655 5.160 0.763 3.980 1.00 0.00 H new ATOM 0 HG SER A 655 7.922 1.137 3.281 1.00 0.00 H new ATOM 63 N ALA A 656 6.242 -0.464 -0.055 1.00 0.00 N ATOM 64 CA ALA A 656 5.947 -0.205 -1.442 1.00 0.00 C ATOM 65 C ALA A 656 5.509 -1.486 -2.106 1.00 0.00 C ATOM 66 O ALA A 656 4.651 -1.484 -2.987 1.00 0.00 O ATOM 67 CB ALA A 656 7.162 0.349 -2.163 1.00 0.00 C ATOM 0 H ALA A 656 7.015 -1.113 0.094 1.00 0.00 H new ATOM 0 HA ALA A 656 5.149 0.536 -1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.912 0.535 -3.207 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.471 1.282 -1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.978 -0.372 -2.108 1.00 0.00 H new ATOM 73 N GLN A 657 6.116 -2.588 -1.683 1.00 0.00 N ATOM 74 CA GLN A 657 5.786 -3.868 -2.257 1.00 0.00 C ATOM 75 C GLN A 657 4.457 -4.388 -1.722 1.00 0.00 C ATOM 76 O GLN A 657 3.896 -5.326 -2.276 1.00 0.00 O ATOM 77 CB GLN A 657 6.902 -4.884 -2.019 1.00 0.00 C ATOM 78 CG GLN A 657 7.339 -5.609 -3.281 1.00 0.00 C ATOM 79 CD GLN A 657 8.346 -6.708 -3.003 1.00 0.00 C ATOM 80 OE1 GLN A 657 7.977 -7.838 -2.682 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.627 -6.381 -3.125 1.00 0.00 N ATOM 0 H GLN A 657 6.829 -2.613 -0.954 1.00 0.00 H new ATOM 0 HA GLN A 657 5.682 -3.728 -3.333 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.762 -4.373 -1.587 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.565 -5.617 -1.286 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.465 -6.038 -3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.773 -4.891 -3.976 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.888 -5.432 -3.393 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.350 -7.079 -2.950 1.00 0.00 H new ATOM 90 N TRP A 658 3.935 -3.766 -0.665 1.00 0.00 N ATOM 91 CA TRP A 658 2.648 -4.176 -0.122 1.00 0.00 C ATOM 92 C TRP A 658 1.599 -3.144 -0.498 1.00 0.00 C ATOM 93 O TRP A 658 0.432 -3.470 -0.714 1.00 0.00 O ATOM 94 CB TRP A 658 2.700 -4.340 1.398 1.00 0.00 C ATOM 95 CG TRP A 658 3.164 -5.691 1.837 1.00 0.00 C ATOM 96 CD1 TRP A 658 2.462 -6.615 2.557 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.444 -6.261 1.587 1.00 0.00 C ATOM 98 NE1 TRP A 658 3.238 -7.730 2.769 1.00 0.00 N ATOM 99 CE2 TRP A 658 4.461 -7.536 2.181 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.576 -5.811 0.914 1.00 0.00 C ATOM 101 CZ2 TRP A 658 5.576 -8.368 2.121 1.00 0.00 C ATOM 102 CZ3 TRP A 658 6.685 -6.636 0.853 1.00 0.00 C ATOM 103 CH2 TRP A 658 6.677 -7.903 1.454 1.00 0.00 C ATOM 0 H TRP A 658 4.378 -2.988 -0.176 1.00 0.00 H new ATOM 0 HA TRP A 658 2.390 -5.146 -0.546 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.365 -3.583 1.814 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.708 -4.154 1.810 1.00 0.00 H new ATOM 0 HD1 TRP A 658 1.448 -6.489 2.908 1.00 0.00 H new ATOM 0 HE1 TRP A 658 2.951 -8.565 3.280 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.589 -4.837 0.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 5.572 -9.344 2.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 7.570 -6.299 0.335 1.00 0.00 H new ATOM 0 HH2 TRP A 658 7.558 -8.525 1.389 1.00 0.00 H new ATOM 114 N ALA A 659 2.039 -1.895 -0.595 1.00 0.00 N ATOM 115 CA ALA A 659 1.161 -0.804 -0.968 1.00 0.00 C ATOM 116 C ALA A 659 0.957 -0.782 -2.481 1.00 0.00 C ATOM 117 O ALA A 659 0.039 -0.132 -2.980 1.00 0.00 O ATOM 118 CB ALA A 659 1.725 0.527 -0.471 1.00 0.00 C ATOM 0 H ALA A 659 3.004 -1.617 -0.419 1.00 0.00 H new ATOM 0 HA ALA A 659 0.190 -0.957 -0.497 1.00 0.00 H new ATOM 0 HB1 ALA A 659 1.054 1.337 -0.759 1.00 0.00 H new ATOM 0 HB2 ALA A 659 1.817 0.501 0.615 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.707 0.694 -0.914 1.00 0.00 H new ATOM 124 N GLU A 660 1.812 -1.507 -3.214 1.00 0.00 N ATOM 125 CA GLU A 660 1.698 -1.564 -4.666 1.00 0.00 C ATOM 126 C GLU A 660 0.592 -2.524 -5.086 1.00 0.00 C ATOM 127 O GLU A 660 -0.091 -2.298 -6.084 1.00 0.00 O ATOM 128 CB GLU A 660 3.026 -1.988 -5.297 1.00 0.00 C ATOM 129 CG GLU A 660 3.472 -3.385 -4.896 1.00 0.00 C ATOM 130 CD GLU A 660 4.606 -3.904 -5.757 1.00 0.00 C ATOM 131 OE1 GLU A 660 4.728 -3.452 -6.915 1.00 0.00 O ATOM 132 OE2 GLU A 660 5.373 -4.764 -5.273 1.00 0.00 O ATOM 0 H GLU A 660 2.580 -2.054 -2.825 1.00 0.00 H new ATOM 0 HA GLU A 660 1.445 -0.565 -5.021 1.00 0.00 H new ATOM 0 HB2 GLU A 660 2.934 -1.943 -6.382 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.798 -1.273 -5.012 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.787 -3.376 -3.853 1.00 0.00 H new ATOM 0 HG3 GLU A 660 2.625 -4.067 -4.967 1.00 0.00 H new ATOM 139 N TYR A 661 0.414 -3.595 -4.317 1.00 0.00 N ATOM 140 CA TYR A 661 -0.620 -4.578 -4.621 1.00 0.00 C ATOM 141 C TYR A 661 -1.999 -4.002 -4.352 1.00 0.00 C ATOM 142 O TYR A 661 -2.903 -4.117 -5.180 1.00 0.00 O ATOM 143 CB TYR A 661 -0.417 -5.846 -3.794 1.00 0.00 C ATOM 144 CG TYR A 661 0.778 -6.661 -4.222 1.00 0.00 C ATOM 145 CD1 TYR A 661 2.066 -6.251 -3.909 1.00 0.00 C ATOM 146 CD2 TYR A 661 0.618 -7.839 -4.938 1.00 0.00 C ATOM 147 CE1 TYR A 661 3.164 -6.993 -4.299 1.00 0.00 C ATOM 148 CE2 TYR A 661 1.710 -8.588 -5.332 1.00 0.00 C ATOM 149 CZ TYR A 661 2.981 -8.161 -5.010 1.00 0.00 C ATOM 150 OH TYR A 661 4.071 -8.905 -5.399 1.00 0.00 O ATOM 0 H TYR A 661 0.968 -3.803 -3.486 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.544 -4.832 -5.678 1.00 0.00 H new ATOM 0 HB2 TYR A 661 -0.302 -5.571 -2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 661 -1.312 -6.464 -3.866 1.00 0.00 H new ATOM 0 HD1 TYR A 661 2.212 -5.338 -3.352 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -0.376 -8.176 -5.191 1.00 0.00 H new ATOM 0 HE1 TYR A 661 4.161 -6.660 -4.049 1.00 0.00 H new ATOM 0 HE2 TYR A 661 1.569 -9.503 -5.889 1.00 0.00 H new ATOM 0 HH TYR A 661 3.768 -9.697 -5.889 1.00 0.00 H new ATOM 160 N TYR A 662 -2.154 -3.374 -3.194 1.00 0.00 N ATOM 161 CA TYR A 662 -3.426 -2.775 -2.830 1.00 0.00 C ATOM 162 C TYR A 662 -3.812 -1.706 -3.842 1.00 0.00 C ATOM 163 O TYR A 662 -4.987 -1.524 -4.155 1.00 0.00 O ATOM 164 CB TYR A 662 -3.347 -2.155 -1.439 1.00 0.00 C ATOM 165 CG TYR A 662 -2.880 -3.102 -0.362 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.445 -4.362 -0.215 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.878 -2.727 0.519 1.00 0.00 C ATOM 168 CE1 TYR A 662 -3.019 -5.222 0.780 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.447 -3.575 1.515 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.019 -4.823 1.642 1.00 0.00 C ATOM 171 OH TYR A 662 -1.592 -5.674 2.636 1.00 0.00 O ATOM 0 H TYR A 662 -1.418 -3.268 -2.496 1.00 0.00 H new ATOM 0 HA TYR A 662 -4.184 -3.558 -2.826 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.671 -1.300 -1.473 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -4.331 -1.773 -1.168 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -4.229 -4.675 -0.888 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.426 -1.751 0.423 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.466 -6.200 0.882 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -0.666 -3.264 2.193 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.882 -5.241 3.155 1.00 0.00 H new ATOM 181 N ARG A 663 -2.807 -1.001 -4.349 1.00 0.00 N ATOM 182 CA ARG A 663 -3.030 0.054 -5.325 1.00 0.00 C ATOM 183 C ARG A 663 -3.568 -0.509 -6.639 1.00 0.00 C ATOM 184 O ARG A 663 -4.046 0.240 -7.491 1.00 0.00 O ATOM 185 CB ARG A 663 -1.732 0.826 -5.577 1.00 0.00 C ATOM 186 CG ARG A 663 -1.799 2.283 -5.151 1.00 0.00 C ATOM 187 CD ARG A 663 -1.068 2.515 -3.839 1.00 0.00 C ATOM 188 NE ARG A 663 -1.231 3.886 -3.356 1.00 0.00 N ATOM 189 CZ ARG A 663 -0.604 4.935 -3.880 1.00 0.00 C ATOM 190 NH1 ARG A 663 0.229 4.779 -4.902 1.00 0.00 N ATOM 191 NH2 ARG A 663 -0.809 6.147 -3.381 1.00 0.00 N ATOM 0 H ARG A 663 -1.829 -1.143 -4.098 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.778 0.734 -4.917 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.918 0.337 -5.042 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.490 0.777 -6.639 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -1.362 2.911 -5.928 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -2.841 2.585 -5.046 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.442 1.819 -3.088 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -0.008 2.301 -3.972 1.00 0.00 H new ATOM 0 HE ARG A 663 -1.863 4.047 -2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 663 0.391 3.850 -5.290 1.00 0.00 H new ATOM 0 HH12 ARG A 663 0.706 5.588 -5.299 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -1.447 6.274 -2.596 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -0.328 6.952 -3.783 1.00 0.00 H new ATOM 205 N SER A 664 -3.483 -1.828 -6.807 1.00 0.00 N ATOM 206 CA SER A 664 -3.962 -2.463 -8.027 1.00 0.00 C ATOM 207 C SER A 664 -5.083 -3.458 -7.748 1.00 0.00 C ATOM 208 O SER A 664 -5.860 -3.792 -8.641 1.00 0.00 O ATOM 209 CB SER A 664 -2.811 -3.159 -8.755 1.00 0.00 C ATOM 210 OG SER A 664 -2.124 -4.048 -7.889 1.00 0.00 O ATOM 0 H SER A 664 -3.090 -2.470 -6.119 1.00 0.00 H new ATOM 0 HA SER A 664 -4.367 -1.677 -8.664 1.00 0.00 H new ATOM 0 HB2 SER A 664 -3.198 -3.708 -9.613 1.00 0.00 H new ATOM 0 HB3 SER A 664 -2.117 -2.413 -9.141 1.00 0.00 H new ATOM 0 HG SER A 664 -2.589 -4.090 -7.028 1.00 0.00 H new ATOM 216 N VAL A 665 -5.172 -3.924 -6.510 1.00 0.00 N ATOM 217 CA VAL A 665 -6.211 -4.870 -6.131 1.00 0.00 C ATOM 218 C VAL A 665 -7.418 -4.136 -5.557 1.00 0.00 C ATOM 219 O VAL A 665 -8.105 -4.644 -4.671 1.00 0.00 O ATOM 220 CB VAL A 665 -5.698 -5.890 -5.095 1.00 0.00 C ATOM 221 CG1 VAL A 665 -6.723 -6.992 -4.876 1.00 0.00 C ATOM 222 CG2 VAL A 665 -4.361 -6.476 -5.533 1.00 0.00 C ATOM 0 H VAL A 665 -4.539 -3.663 -5.754 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.503 -5.408 -7.033 1.00 0.00 H new ATOM 0 HB VAL A 665 -5.548 -5.371 -4.149 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -6.343 -7.702 -4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -7.653 -6.556 -4.512 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -6.909 -7.509 -5.818 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.017 -7.193 -4.788 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.481 -6.979 -6.493 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -3.628 -5.676 -5.632 1.00 0.00 H new ATOM 232 N GLY A 666 -7.662 -2.925 -6.060 1.00 0.00 N ATOM 233 CA GLY A 666 -8.775 -2.130 -5.577 1.00 0.00 C ATOM 234 C GLY A 666 -8.678 -1.871 -4.096 1.00 0.00 C ATOM 235 O GLY A 666 -9.682 -1.609 -3.434 1.00 0.00 O ATOM 0 H GLY A 666 -7.107 -2.483 -6.793 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.802 -1.180 -6.111 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.711 -2.645 -5.795 1.00 0.00 H new ATOM 239 N LYS A 667 -7.459 -1.926 -3.579 1.00 0.00 N ATOM 240 CA LYS A 667 -7.229 -1.676 -2.169 1.00 0.00 C ATOM 241 C LYS A 667 -6.359 -0.444 -1.986 1.00 0.00 C ATOM 242 O LYS A 667 -5.768 -0.235 -0.926 1.00 0.00 O ATOM 243 CB LYS A 667 -6.590 -2.892 -1.497 1.00 0.00 C ATOM 244 CG LYS A 667 -7.600 -3.933 -1.040 1.00 0.00 C ATOM 245 CD LYS A 667 -8.085 -3.657 0.376 1.00 0.00 C ATOM 246 CE LYS A 667 -9.541 -3.219 0.393 1.00 0.00 C ATOM 247 NZ LYS A 667 -9.841 -2.330 1.548 1.00 0.00 N ATOM 0 H LYS A 667 -6.618 -2.141 -4.115 1.00 0.00 H new ATOM 0 HA LYS A 667 -8.192 -1.495 -1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.891 -3.356 -2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -6.009 -2.559 -0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -8.450 -3.940 -1.722 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -7.148 -4.924 -1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -7.967 -4.555 0.983 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -7.466 -2.882 0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -9.774 -2.698 -0.536 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -10.184 -4.098 0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -10.871 -2.259 1.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -9.414 -2.725 2.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -9.448 -1.384 1.369 1.00 0.00 H new ATOM 261 N ILE A 668 -6.307 0.382 -3.027 1.00 0.00 N ATOM 262 CA ILE A 668 -5.529 1.616 -2.997 1.00 0.00 C ATOM 263 C ILE A 668 -5.747 2.340 -1.679 1.00 0.00 C ATOM 264 O ILE A 668 -4.844 2.989 -1.150 1.00 0.00 O ATOM 265 CB ILE A 668 -5.911 2.556 -4.164 1.00 0.00 C ATOM 266 CG1 ILE A 668 -7.298 3.165 -3.935 1.00 0.00 C ATOM 267 CG2 ILE A 668 -5.870 1.808 -5.490 1.00 0.00 C ATOM 268 CD1 ILE A 668 -7.748 4.083 -5.051 1.00 0.00 C ATOM 0 H ILE A 668 -6.797 0.217 -3.906 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.479 1.345 -3.102 1.00 0.00 H new ATOM 0 HB ILE A 668 -5.182 3.366 -4.203 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -8.025 2.361 -3.822 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -7.291 3.722 -2.998 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.142 2.486 -6.299 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -4.864 1.425 -5.660 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -6.575 0.977 -5.461 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -8.738 4.477 -4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -7.043 4.908 -5.150 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -7.788 3.526 -5.987 1.00 0.00 H new ATOM 280 N GLU A 669 -6.959 2.209 -1.149 1.00 0.00 N ATOM 281 CA GLU A 669 -7.304 2.837 0.119 1.00 0.00 C ATOM 282 C GLU A 669 -6.530 2.185 1.255 1.00 0.00 C ATOM 283 O GLU A 669 -5.753 2.842 1.944 1.00 0.00 O ATOM 284 CB GLU A 669 -8.808 2.734 0.376 1.00 0.00 C ATOM 285 CG GLU A 669 -9.330 3.776 1.351 1.00 0.00 C ATOM 286 CD GLU A 669 -10.839 3.725 1.507 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.403 2.613 1.451 1.00 0.00 O ATOM 288 OE2 GLU A 669 -11.453 4.798 1.684 1.00 0.00 O ATOM 0 H GLU A 669 -7.716 1.675 -1.577 1.00 0.00 H new ATOM 0 HA GLU A 669 -7.033 3.892 0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.338 2.836 -0.571 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.035 1.740 0.763 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -8.863 3.624 2.324 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -9.037 4.768 1.008 1.00 0.00 H new ATOM 295 N GLU A 670 -6.730 0.883 1.436 1.00 0.00 N ATOM 296 CA GLU A 670 -6.028 0.149 2.480 1.00 0.00 C ATOM 297 C GLU A 670 -4.523 0.289 2.297 1.00 0.00 C ATOM 298 O GLU A 670 -3.758 0.197 3.258 1.00 0.00 O ATOM 299 CB GLU A 670 -6.427 -1.329 2.458 1.00 0.00 C ATOM 300 CG GLU A 670 -5.975 -2.098 3.688 1.00 0.00 C ATOM 301 CD GLU A 670 -6.288 -3.579 3.597 1.00 0.00 C ATOM 302 OE1 GLU A 670 -5.940 -4.196 2.568 1.00 0.00 O ATOM 303 OE2 GLU A 670 -6.882 -4.120 4.553 1.00 0.00 O ATOM 0 H GLU A 670 -7.369 0.318 0.876 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.307 0.568 3.447 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.511 -1.403 2.371 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.003 -1.798 1.570 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -4.901 -1.965 3.821 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -6.460 -1.681 4.571 1.00 0.00 H new ATOM 310 N ALA A 671 -4.104 0.529 1.057 1.00 0.00 N ATOM 311 CA ALA A 671 -2.692 0.702 0.754 1.00 0.00 C ATOM 312 C ALA A 671 -2.126 1.871 1.546 1.00 0.00 C ATOM 313 O ALA A 671 -1.000 1.810 2.039 1.00 0.00 O ATOM 314 CB ALA A 671 -2.491 0.930 -0.736 1.00 0.00 C ATOM 0 H ALA A 671 -4.723 0.607 0.250 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.162 -0.207 1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.429 1.057 -0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.869 0.071 -1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.031 1.826 -1.043 1.00 0.00 H new ATOM 320 N GLU A 672 -2.921 2.934 1.675 1.00 0.00 N ATOM 321 CA GLU A 672 -2.495 4.113 2.422 1.00 0.00 C ATOM 322 C GLU A 672 -1.906 3.706 3.770 1.00 0.00 C ATOM 323 O GLU A 672 -0.992 4.351 4.282 1.00 0.00 O ATOM 324 CB GLU A 672 -3.669 5.076 2.625 1.00 0.00 C ATOM 325 CG GLU A 672 -4.669 4.619 3.677 1.00 0.00 C ATOM 326 CD GLU A 672 -4.461 5.301 5.014 1.00 0.00 C ATOM 327 OE1 GLU A 672 -4.668 6.531 5.092 1.00 0.00 O ATOM 328 OE2 GLU A 672 -4.091 4.606 5.984 1.00 0.00 O ATOM 0 H GLU A 672 -3.857 3.001 1.274 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.725 4.624 1.845 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -3.279 6.053 2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -4.189 5.204 1.676 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -5.680 4.821 3.324 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -4.586 3.540 3.807 1.00 0.00 H new ATOM 335 N ALA A 673 -2.431 2.618 4.325 1.00 0.00 N ATOM 336 CA ALA A 673 -1.950 2.109 5.600 1.00 0.00 C ATOM 337 C ALA A 673 -0.512 1.654 5.476 1.00 0.00 C ATOM 338 O ALA A 673 0.402 2.279 6.013 1.00 0.00 O ATOM 339 CB ALA A 673 -2.810 0.946 6.062 1.00 0.00 C ATOM 0 H ALA A 673 -3.188 2.074 3.911 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.010 2.913 6.334 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.438 0.575 7.017 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -3.841 1.280 6.179 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -2.769 0.147 5.322 1.00 0.00 H new ATOM 345 N ILE A 674 -0.322 0.563 4.751 1.00 0.00 N ATOM 346 CA ILE A 674 1.003 0.023 4.537 1.00 0.00 C ATOM 347 C ILE A 674 1.901 1.079 3.902 1.00 0.00 C ATOM 348 O ILE A 674 3.118 1.038 4.045 1.00 0.00 O ATOM 349 CB ILE A 674 0.951 -1.241 3.659 1.00 0.00 C ATOM 350 CG1 ILE A 674 2.370 -1.744 3.353 1.00 0.00 C ATOM 351 CG2 ILE A 674 0.160 -0.968 2.386 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.975 -1.164 2.092 1.00 0.00 C ATOM 0 H ILE A 674 -1.072 0.037 4.302 1.00 0.00 H new ATOM 0 HA ILE A 674 1.419 -0.260 5.504 1.00 0.00 H new ATOM 0 HB ILE A 674 0.436 -2.031 4.205 1.00 0.00 H new ATOM 0 HG12 ILE A 674 3.018 -1.505 4.197 1.00 0.00 H new ATOM 0 HG13 ILE A 674 2.347 -2.830 3.266 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.131 -1.870 1.775 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.857 -0.673 2.646 1.00 0.00 H new ATOM 0 HG23 ILE A 674 0.639 -0.165 1.825 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.976 -1.570 1.949 1.00 0.00 H new ATOM 0 HD12 ILE A 674 2.352 -1.425 1.236 1.00 0.00 H new ATOM 0 HD13 ILE A 674 3.033 -0.079 2.182 1.00 0.00 H new ATOM 364 N GLU A 675 1.290 2.051 3.229 1.00 0.00 N ATOM 365 CA GLU A 675 2.048 3.129 2.618 1.00 0.00 C ATOM 366 C GLU A 675 2.725 3.948 3.708 1.00 0.00 C ATOM 367 O GLU A 675 3.796 4.519 3.498 1.00 0.00 O ATOM 368 CB GLU A 675 1.138 4.022 1.770 1.00 0.00 C ATOM 369 CG GLU A 675 1.456 3.978 0.285 1.00 0.00 C ATOM 370 CD GLU A 675 2.576 4.925 -0.100 1.00 0.00 C ATOM 371 OE1 GLU A 675 2.389 6.152 0.040 1.00 0.00 O ATOM 372 OE2 GLU A 675 3.639 4.440 -0.540 1.00 0.00 O ATOM 0 H GLU A 675 0.280 2.111 3.096 1.00 0.00 H new ATOM 0 HA GLU A 675 2.805 2.701 1.961 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.102 3.718 1.920 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.223 5.050 2.121 1.00 0.00 H new ATOM 0 HG2 GLU A 675 1.733 2.961 0.007 1.00 0.00 H new ATOM 0 HG3 GLU A 675 0.560 4.231 -0.282 1.00 0.00 H new ATOM 379 N LYS A 676 2.097 3.990 4.882 1.00 0.00 N ATOM 380 CA LYS A 676 2.647 4.725 6.010 1.00 0.00 C ATOM 381 C LYS A 676 3.900 4.046 6.542 1.00 0.00 C ATOM 382 O LYS A 676 4.681 4.667 7.265 1.00 0.00 O ATOM 383 CB LYS A 676 1.608 4.860 7.126 1.00 0.00 C ATOM 384 CG LYS A 676 0.256 5.356 6.642 1.00 0.00 C ATOM 385 CD LYS A 676 -0.434 6.210 7.693 1.00 0.00 C ATOM 386 CE LYS A 676 -0.238 7.693 7.424 1.00 0.00 C ATOM 387 NZ LYS A 676 -1.028 8.537 8.362 1.00 0.00 N ATOM 0 H LYS A 676 1.210 3.524 5.072 1.00 0.00 H new ATOM 0 HA LYS A 676 2.916 5.722 5.660 1.00 0.00 H new ATOM 0 HB2 LYS A 676 1.479 3.892 7.609 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.988 5.546 7.883 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.386 5.936 5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.376 4.504 6.391 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -1.499 5.980 7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -0.041 5.963 8.679 1.00 0.00 H new ATOM 0 HE2 LYS A 676 0.819 7.942 7.515 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -0.531 7.918 6.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -0.867 9.541 8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -2.039 8.318 8.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -0.731 8.342 9.339 1.00 0.00 H new ATOM 401 N THR A 677 4.119 2.787 6.165 1.00 0.00 N ATOM 402 CA THR A 677 5.321 2.098 6.613 1.00 0.00 C ATOM 403 C THR A 677 6.517 2.651 5.852 1.00 0.00 C ATOM 404 O THR A 677 7.656 2.547 6.303 1.00 0.00 O ATOM 405 CB THR A 677 5.215 0.580 6.431 1.00 0.00 C ATOM 406 OG1 THR A 677 3.898 0.202 6.078 1.00 0.00 O ATOM 407 CG2 THR A 677 5.589 -0.193 7.678 1.00 0.00 C ATOM 0 H THR A 677 3.499 2.239 5.568 1.00 0.00 H new ATOM 0 HA THR A 677 5.446 2.275 7.681 1.00 0.00 H new ATOM 0 HB THR A 677 5.920 0.336 5.636 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.741 0.407 5.133 1.00 0.00 H new ATOM 0 HG21 THR A 677 5.494 -1.262 7.486 1.00 0.00 H new ATOM 0 HG22 THR A 677 6.619 0.036 7.953 1.00 0.00 H new ATOM 0 HG23 THR A 677 4.924 0.089 8.494 1.00 0.00 H new ATOM 415 N LEU A 678 6.242 3.266 4.696 1.00 0.00 N ATOM 416 CA LEU A 678 7.291 3.863 3.880 1.00 0.00 C ATOM 417 C LEU A 678 8.105 4.835 4.721 1.00 0.00 C ATOM 418 O LEU A 678 9.298 5.030 4.487 1.00 0.00 O ATOM 419 CB LEU A 678 6.686 4.588 2.676 1.00 0.00 C ATOM 420 CG LEU A 678 7.547 4.575 1.411 1.00 0.00 C ATOM 421 CD1 LEU A 678 8.941 5.108 1.709 1.00 0.00 C ATOM 422 CD2 LEU A 678 7.624 3.169 0.836 1.00 0.00 C ATOM 0 H LEU A 678 5.303 3.360 4.310 1.00 0.00 H new ATOM 0 HA LEU A 678 7.944 3.072 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.722 4.135 2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.493 5.624 2.955 1.00 0.00 H new ATOM 0 HG LEU A 678 7.082 5.226 0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 678 9.539 5.091 0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 678 8.868 6.131 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 678 9.415 4.483 2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.240 3.177 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.066 2.498 1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 678 6.621 2.823 0.586 1.00 0.00 H new ATOM 434 N LYS A 679 7.452 5.430 5.719 1.00 0.00 N ATOM 435 CA LYS A 679 8.120 6.367 6.613 1.00 0.00 C ATOM 436 C LYS A 679 8.985 5.628 7.642 1.00 0.00 C ATOM 437 O LYS A 679 9.513 6.240 8.570 1.00 0.00 O ATOM 438 CB LYS A 679 7.089 7.240 7.332 1.00 0.00 C ATOM 439 CG LYS A 679 7.489 8.704 7.422 1.00 0.00 C ATOM 440 CD LYS A 679 6.271 9.610 7.497 1.00 0.00 C ATOM 441 CE LYS A 679 6.500 10.774 8.448 1.00 0.00 C ATOM 442 NZ LYS A 679 5.417 11.791 8.352 1.00 0.00 N ATOM 0 H LYS A 679 6.465 5.279 5.926 1.00 0.00 H new ATOM 0 HA LYS A 679 8.770 7.001 6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.134 7.164 6.811 1.00 0.00 H new ATOM 0 HB3 LYS A 679 6.935 6.851 8.339 1.00 0.00 H new ATOM 0 HG2 LYS A 679 8.113 8.858 8.302 1.00 0.00 H new ATOM 0 HG3 LYS A 679 8.090 8.972 6.553 1.00 0.00 H new ATOM 0 HD2 LYS A 679 6.038 9.991 6.503 1.00 0.00 H new ATOM 0 HD3 LYS A 679 5.407 9.033 7.827 1.00 0.00 H new ATOM 0 HE2 LYS A 679 6.558 10.401 9.471 1.00 0.00 H new ATOM 0 HE3 LYS A 679 7.459 11.242 8.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 5.610 12.568 9.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 5.378 12.166 7.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 4.505 11.351 8.590 1.00 0.00 H new