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 36:sc= -5.08! USER MOD Single : A 657 GLN : amide:sc= 0 K(o=0,f=-1) 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 1:sc= 1.04 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= -1.1! USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.753 2.971 7.209 1.00 0.00 N ATOM 32 CA TYR A 654 5.150 2.477 5.892 1.00 0.00 C ATOM 33 C TYR A 654 3.991 2.531 4.902 1.00 0.00 C ATOM 34 O TYR A 654 4.205 2.546 3.691 1.00 0.00 O ATOM 35 CB TYR A 654 5.690 1.044 5.990 1.00 0.00 C ATOM 36 CG TYR A 654 4.644 -0.002 6.327 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.531 0.314 7.098 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.772 -1.313 5.875 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.585 -0.627 7.409 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.821 -2.268 6.185 1.00 0.00 C ATOM 41 CZ TYR A 654 2.728 -1.920 6.953 1.00 0.00 C ATOM 42 OH TYR A 654 1.779 -2.867 7.264 1.00 0.00 O ATOM 0 HA TYR A 654 5.942 3.130 5.524 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.157 0.780 5.041 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.472 1.015 6.749 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.409 1.324 7.460 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.626 -1.588 5.274 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.729 -0.356 8.010 1.00 0.00 H new ATOM 0 HE2 TYR A 654 3.933 -3.281 5.828 1.00 0.00 H new ATOM 0 HH TYR A 654 2.030 -3.726 6.864 1.00 0.00 H new ATOM 52 N SER A 655 2.766 2.568 5.422 1.00 0.00 N ATOM 53 CA SER A 655 1.574 2.624 4.583 1.00 0.00 C ATOM 54 C SER A 655 1.719 3.661 3.476 1.00 0.00 C ATOM 55 O SER A 655 1.115 3.534 2.417 1.00 0.00 O ATOM 56 CB SER A 655 0.348 2.937 5.438 1.00 0.00 C ATOM 57 OG SER A 655 0.714 3.593 6.641 1.00 0.00 O ATOM 0 H SER A 655 2.574 2.560 6.424 1.00 0.00 H new ATOM 0 HA SER A 655 1.448 1.649 4.113 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.341 3.565 4.874 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.181 2.013 5.671 1.00 0.00 H new ATOM 0 HG SER A 655 1.469 4.194 6.469 1.00 0.00 H new ATOM 63 N ALA A 656 2.526 4.687 3.717 1.00 0.00 N ATOM 64 CA ALA A 656 2.732 5.722 2.717 1.00 0.00 C ATOM 65 C ALA A 656 3.386 5.143 1.484 1.00 0.00 C ATOM 66 O ALA A 656 2.779 5.074 0.415 1.00 0.00 O ATOM 67 CB ALA A 656 3.582 6.852 3.270 1.00 0.00 C ATOM 0 H ALA A 656 3.042 4.822 4.586 1.00 0.00 H new ATOM 0 HA ALA A 656 1.756 6.124 2.446 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.721 7.613 2.502 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.083 7.294 4.132 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.553 6.462 3.574 1.00 0.00 H new ATOM 73 N GLN A 657 4.626 4.717 1.642 1.00 0.00 N ATOM 74 CA GLN A 657 5.355 4.132 0.537 1.00 0.00 C ATOM 75 C GLN A 657 4.785 2.760 0.202 1.00 0.00 C ATOM 76 O GLN A 657 5.023 2.223 -0.879 1.00 0.00 O ATOM 77 CB GLN A 657 6.845 4.025 0.867 1.00 0.00 C ATOM 78 CG GLN A 657 7.749 4.168 -0.347 1.00 0.00 C ATOM 79 CD GLN A 657 9.209 3.922 -0.020 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.557 3.603 1.118 1.00 0.00 O ATOM 81 NE2 GLN A 657 10.072 4.070 -1.017 1.00 0.00 N ATOM 0 H GLN A 657 5.144 4.765 2.519 1.00 0.00 H new ATOM 0 HA GLN A 657 5.245 4.781 -0.332 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.104 4.794 1.595 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.036 3.062 1.340 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.430 3.466 -1.117 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.637 5.170 -0.762 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.740 4.335 -1.944 1.00 0.00 H new ATOM 0 HE22 GLN A 657 11.068 3.918 -0.856 1.00 0.00 H new ATOM 90 N TRP A 658 4.016 2.197 1.133 1.00 0.00 N ATOM 91 CA TRP A 658 3.403 0.900 0.912 1.00 0.00 C ATOM 92 C TRP A 658 2.124 1.070 0.116 1.00 0.00 C ATOM 93 O TRP A 658 1.793 0.238 -0.725 1.00 0.00 O ATOM 94 CB TRP A 658 3.118 0.187 2.237 1.00 0.00 C ATOM 95 CG TRP A 658 4.128 -0.870 2.560 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.884 -2.105 3.088 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.546 -0.786 2.371 1.00 0.00 C ATOM 98 NE1 TRP A 658 5.062 -2.795 3.236 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.096 -2.006 2.803 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.404 0.200 1.876 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.462 -2.264 2.756 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.760 -0.057 1.830 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.278 -1.281 2.267 1.00 0.00 C ATOM 0 H TRP A 658 3.807 2.619 2.038 1.00 0.00 H new ATOM 0 HA TRP A 658 4.100 0.281 0.347 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.099 0.922 3.042 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.127 -0.265 2.194 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.907 -2.484 3.351 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.153 -3.741 3.608 1.00 0.00 H new ATOM 0 HE3 TRP A 658 6.013 1.147 1.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.864 -3.208 3.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.431 0.699 1.451 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.343 -1.453 2.217 1.00 0.00 H new ATOM 114 N ALA A 659 1.419 2.170 0.362 1.00 0.00 N ATOM 115 CA ALA A 659 0.197 2.443 -0.368 1.00 0.00 C ATOM 116 C ALA A 659 0.542 2.842 -1.793 1.00 0.00 C ATOM 117 O ALA A 659 -0.177 2.507 -2.732 1.00 0.00 O ATOM 118 CB ALA A 659 -0.619 3.533 0.314 1.00 0.00 C ATOM 0 H ALA A 659 1.673 2.876 1.053 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.414 1.540 -0.384 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.530 3.716 -0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.880 3.214 1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.032 4.450 0.364 1.00 0.00 H new ATOM 124 N GLU A 660 1.671 3.541 -1.950 1.00 0.00 N ATOM 125 CA GLU A 660 2.123 3.960 -3.271 1.00 0.00 C ATOM 126 C GLU A 660 2.211 2.751 -4.189 1.00 0.00 C ATOM 127 O GLU A 660 2.028 2.855 -5.402 1.00 0.00 O ATOM 128 CB GLU A 660 3.481 4.672 -3.199 1.00 0.00 C ATOM 129 CG GLU A 660 4.682 3.745 -3.059 1.00 0.00 C ATOM 130 CD GLU A 660 5.636 3.846 -4.234 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.706 4.931 -4.849 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.315 2.842 -4.536 1.00 0.00 O ATOM 0 H GLU A 660 2.281 3.824 -1.183 1.00 0.00 H new ATOM 0 HA GLU A 660 1.398 4.669 -3.671 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.608 5.274 -4.099 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.470 5.360 -2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.217 3.985 -2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.334 2.716 -2.966 1.00 0.00 H new ATOM 139 N TYR A 661 2.483 1.600 -3.586 1.00 0.00 N ATOM 140 CA TYR A 661 2.587 0.357 -4.326 1.00 0.00 C ATOM 141 C TYR A 661 1.217 -0.081 -4.795 1.00 0.00 C ATOM 142 O TYR A 661 0.951 -0.160 -5.992 1.00 0.00 O ATOM 143 CB TYR A 661 3.219 -0.717 -3.446 1.00 0.00 C ATOM 144 CG TYR A 661 4.711 -0.567 -3.347 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.468 -0.437 -4.494 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.359 -0.543 -2.120 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.830 -0.289 -4.436 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.730 -0.395 -2.045 1.00 0.00 C ATOM 149 CZ TYR A 661 7.465 -0.268 -3.210 1.00 0.00 C ATOM 150 OH TYR A 661 8.832 -0.120 -3.148 1.00 0.00 O ATOM 0 H TYR A 661 2.635 1.506 -2.582 1.00 0.00 H new ATOM 0 HA TYR A 661 3.220 0.510 -5.200 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.784 -0.668 -2.448 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.981 -1.701 -3.850 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.978 -0.452 -5.456 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.783 -0.641 -1.212 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.404 -0.189 -5.346 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.224 -0.379 -1.085 1.00 0.00 H new ATOM 0 HH TYR A 661 9.119 -0.125 -2.211 1.00 0.00 H new ATOM 160 N TYR A 662 0.342 -0.341 -3.839 1.00 0.00 N ATOM 161 CA TYR A 662 -1.017 -0.750 -4.142 1.00 0.00 C ATOM 162 C TYR A 662 -1.711 0.306 -4.985 1.00 0.00 C ATOM 163 O TYR A 662 -2.666 0.012 -5.698 1.00 0.00 O ATOM 164 CB TYR A 662 -1.776 -1.004 -2.846 1.00 0.00 C ATOM 165 CG TYR A 662 -0.988 -1.859 -1.891 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.817 -3.217 -2.119 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.388 -1.299 -0.779 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.072 -3.993 -1.256 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.360 -2.059 0.088 1.00 0.00 C ATOM 170 CZ TYR A 662 0.518 -3.409 -0.151 1.00 0.00 C ATOM 171 OH TYR A 662 1.265 -4.177 0.713 1.00 0.00 O ATOM 0 H TYR A 662 0.550 -0.276 -2.843 1.00 0.00 H new ATOM 0 HA TYR A 662 -0.996 -1.675 -4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.011 -0.052 -2.371 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.725 -1.491 -3.071 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.274 -3.673 -2.985 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.509 -0.243 -0.588 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.050 -5.050 -1.442 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.821 -1.602 0.951 1.00 0.00 H new ATOM 0 HH TYR A 662 1.610 -3.613 1.437 1.00 0.00 H new ATOM 181 N ARG A 663 -1.211 1.537 -4.919 1.00 0.00 N ATOM 182 CA ARG A 663 -1.782 2.620 -5.698 1.00 0.00 C ATOM 183 C ARG A 663 -1.438 2.468 -7.176 1.00 0.00 C ATOM 184 O ARG A 663 -1.956 3.201 -8.019 1.00 0.00 O ATOM 185 CB ARG A 663 -1.299 3.979 -5.183 1.00 0.00 C ATOM 186 CG ARG A 663 -2.427 4.889 -4.725 1.00 0.00 C ATOM 187 CD ARG A 663 -2.404 5.093 -3.219 1.00 0.00 C ATOM 188 NE ARG A 663 -1.643 6.280 -2.838 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.784 6.911 -1.675 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.652 6.471 -0.773 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.053 7.986 -1.412 1.00 0.00 N ATOM 0 H ARG A 663 -0.417 1.804 -4.337 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.865 2.572 -5.587 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.611 3.820 -4.353 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.737 4.479 -5.972 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.343 5.854 -5.225 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.384 4.460 -5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.426 5.184 -2.850 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.969 4.215 -2.741 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.963 6.647 -3.503 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -3.216 5.644 -0.969 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.755 6.960 0.116 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -0.383 8.328 -2.101 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -1.160 8.470 -0.521 1.00 0.00 H new ATOM 205 N SER A 664 -0.562 1.516 -7.490 1.00 0.00 N ATOM 206 CA SER A 664 -0.164 1.285 -8.870 1.00 0.00 C ATOM 207 C SER A 664 0.356 -0.135 -9.082 1.00 0.00 C ATOM 208 O SER A 664 1.026 -0.420 -10.075 1.00 0.00 O ATOM 209 CB SER A 664 0.875 2.313 -9.289 1.00 0.00 C ATOM 210 OG SER A 664 1.518 1.937 -10.495 1.00 0.00 O ATOM 0 H SER A 664 -0.119 0.898 -6.810 1.00 0.00 H new ATOM 0 HA SER A 664 -1.047 1.397 -9.499 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.397 3.284 -9.417 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.617 2.425 -8.499 1.00 0.00 H new ATOM 0 HG SER A 664 1.142 1.091 -10.816 1.00 0.00 H new ATOM 216 N VAL A 665 0.018 -1.031 -8.160 1.00 0.00 N ATOM 217 CA VAL A 665 0.423 -2.424 -8.265 1.00 0.00 C ATOM 218 C VAL A 665 -0.802 -3.311 -8.488 1.00 0.00 C ATOM 219 O VAL A 665 -0.675 -4.500 -8.783 1.00 0.00 O ATOM 220 CB VAL A 665 1.208 -2.899 -7.015 1.00 0.00 C ATOM 221 CG1 VAL A 665 0.276 -3.361 -5.898 1.00 0.00 C ATOM 222 CG2 VAL A 665 2.181 -4.005 -7.391 1.00 0.00 C ATOM 0 H VAL A 665 -0.536 -0.814 -7.332 1.00 0.00 H new ATOM 0 HA VAL A 665 1.093 -2.507 -9.121 1.00 0.00 H new ATOM 0 HB VAL A 665 1.770 -2.046 -6.636 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.867 -3.685 -5.042 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.372 -2.537 -5.600 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.334 -4.192 -6.253 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.725 -4.328 -6.503 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.630 -4.849 -7.806 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.887 -3.632 -8.133 1.00 0.00 H new ATOM 232 N GLY A 666 -1.991 -2.718 -8.349 1.00 0.00 N ATOM 233 CA GLY A 666 -3.220 -3.462 -8.543 1.00 0.00 C ATOM 234 C GLY A 666 -4.073 -3.507 -7.292 1.00 0.00 C ATOM 235 O GLY A 666 -4.741 -4.505 -7.026 1.00 0.00 O ATOM 0 H GLY A 666 -2.120 -1.736 -8.106 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.792 -3.009 -9.353 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -2.980 -4.479 -8.853 1.00 0.00 H new ATOM 239 N LYS A 667 -4.049 -2.426 -6.519 1.00 0.00 N ATOM 240 CA LYS A 667 -4.825 -2.356 -5.288 1.00 0.00 C ATOM 241 C LYS A 667 -4.979 -0.914 -4.803 1.00 0.00 C ATOM 242 O LYS A 667 -4.864 -0.643 -3.611 1.00 0.00 O ATOM 243 CB LYS A 667 -4.156 -3.195 -4.196 1.00 0.00 C ATOM 244 CG LYS A 667 -4.462 -4.681 -4.291 1.00 0.00 C ATOM 245 CD LYS A 667 -3.304 -5.452 -4.907 1.00 0.00 C ATOM 246 CE LYS A 667 -3.790 -6.684 -5.655 1.00 0.00 C ATOM 247 NZ LYS A 667 -2.923 -7.002 -6.823 1.00 0.00 N ATOM 0 H LYS A 667 -3.502 -1.589 -6.723 1.00 0.00 H new ATOM 0 HA LYS A 667 -5.818 -2.752 -5.500 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -3.077 -3.051 -4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.478 -2.829 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -4.674 -5.074 -3.297 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -5.360 -4.831 -4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -2.756 -4.803 -5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.607 -5.752 -4.124 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -3.811 -7.536 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -4.813 -6.522 -5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.288 -7.848 -7.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -2.923 -6.199 -7.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -1.952 -7.182 -6.496 1.00 0.00 H new ATOM 261 N ILE A 668 -5.245 0.009 -5.727 1.00 0.00 N ATOM 262 CA ILE A 668 -5.419 1.418 -5.367 1.00 0.00 C ATOM 263 C ILE A 668 -6.465 1.552 -4.277 1.00 0.00 C ATOM 264 O ILE A 668 -6.196 2.066 -3.192 1.00 0.00 O ATOM 265 CB ILE A 668 -5.854 2.268 -6.581 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.657 2.563 -7.477 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.509 3.572 -6.132 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.101 1.337 -8.162 1.00 0.00 C ATOM 0 H ILE A 668 -5.344 -0.190 -6.722 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.455 1.784 -5.013 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.588 1.696 -7.148 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.950 3.291 -8.234 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.871 3.024 -6.879 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.805 4.150 -7.007 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.390 3.348 -5.530 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.800 4.149 -5.538 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.252 1.621 -8.783 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.777 0.616 -7.411 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.873 0.888 -8.787 1.00 0.00 H new ATOM 280 N GLU A 669 -7.658 1.077 -4.584 1.00 0.00 N ATOM 281 CA GLU A 669 -8.765 1.120 -3.650 1.00 0.00 C ATOM 282 C GLU A 669 -8.347 0.545 -2.305 1.00 0.00 C ATOM 283 O GLU A 669 -8.797 1.000 -1.254 1.00 0.00 O ATOM 284 CB GLU A 669 -9.936 0.341 -4.238 1.00 0.00 C ATOM 285 CG GLU A 669 -11.286 1.000 -4.013 1.00 0.00 C ATOM 286 CD GLU A 669 -12.086 0.331 -2.912 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.941 0.741 -1.741 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.854 -0.603 -3.220 1.00 0.00 O ATOM 0 H GLU A 669 -7.885 0.653 -5.483 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.069 2.154 -3.486 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.777 0.217 -5.309 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.952 -0.657 -3.801 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.136 2.050 -3.761 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.858 0.973 -4.940 1.00 0.00 H new ATOM 295 N GLU A 670 -7.456 -0.436 -2.349 1.00 0.00 N ATOM 296 CA GLU A 670 -6.944 -1.047 -1.135 1.00 0.00 C ATOM 297 C GLU A 670 -5.829 -0.184 -0.569 1.00 0.00 C ATOM 298 O GLU A 670 -5.622 -0.142 0.643 1.00 0.00 O ATOM 299 CB GLU A 670 -6.435 -2.463 -1.414 1.00 0.00 C ATOM 300 CG GLU A 670 -6.820 -3.470 -0.342 1.00 0.00 C ATOM 301 CD GLU A 670 -5.758 -4.530 -0.128 1.00 0.00 C ATOM 302 OE1 GLU A 670 -4.659 -4.182 0.350 1.00 0.00 O ATOM 303 OE2 GLU A 670 -6.026 -5.709 -0.440 1.00 0.00 O ATOM 0 H GLU A 670 -7.075 -0.824 -3.212 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.751 -1.119 -0.405 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.827 -2.799 -2.374 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.349 -2.439 -1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.998 -2.945 0.597 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.757 -3.951 -0.621 1.00 0.00 H new ATOM 310 N ALA A 671 -5.127 0.535 -1.449 1.00 0.00 N ATOM 311 CA ALA A 671 -4.066 1.417 -1.004 1.00 0.00 C ATOM 312 C ALA A 671 -4.648 2.483 -0.095 1.00 0.00 C ATOM 313 O ALA A 671 -4.016 2.898 0.876 1.00 0.00 O ATOM 314 CB ALA A 671 -3.336 2.033 -2.183 1.00 0.00 C ATOM 0 H ALA A 671 -5.277 0.519 -2.458 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.332 0.838 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.546 2.690 -1.819 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.899 1.243 -2.793 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.038 2.610 -2.785 1.00 0.00 H new ATOM 320 N GLU A 672 -5.885 2.888 -0.385 1.00 0.00 N ATOM 321 CA GLU A 672 -6.564 3.865 0.450 1.00 0.00 C ATOM 322 C GLU A 672 -6.722 3.287 1.851 1.00 0.00 C ATOM 323 O GLU A 672 -6.811 4.018 2.836 1.00 0.00 O ATOM 324 CB GLU A 672 -7.928 4.225 -0.143 1.00 0.00 C ATOM 325 CG GLU A 672 -7.866 4.638 -1.606 1.00 0.00 C ATOM 326 CD GLU A 672 -9.233 4.959 -2.179 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.015 4.015 -2.415 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.521 6.156 -2.390 1.00 0.00 O ATOM 0 H GLU A 672 -6.427 2.556 -1.183 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.973 4.779 0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.595 3.369 -0.044 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.364 5.038 0.437 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.220 5.510 -1.707 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.411 3.836 -2.187 1.00 0.00 H new ATOM 335 N ALA A 673 -6.721 1.954 1.924 1.00 0.00 N ATOM 336 CA ALA A 673 -6.827 1.254 3.191 1.00 0.00 C ATOM 337 C ALA A 673 -5.479 1.265 3.893 1.00 0.00 C ATOM 338 O ALA A 673 -5.401 1.382 5.116 1.00 0.00 O ATOM 339 CB ALA A 673 -7.310 -0.173 2.975 1.00 0.00 C ATOM 0 H ALA A 673 -6.647 1.342 1.112 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.557 1.763 3.820 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.383 -0.682 3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.290 -0.157 2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.604 -0.704 2.337 1.00 0.00 H new ATOM 345 N ILE A 674 -4.415 1.168 3.100 1.00 0.00 N ATOM 346 CA ILE A 674 -3.064 1.194 3.634 1.00 0.00 C ATOM 347 C ILE A 674 -2.809 2.533 4.306 1.00 0.00 C ATOM 348 O ILE A 674 -2.274 2.595 5.407 1.00 0.00 O ATOM 349 CB ILE A 674 -2.008 0.958 2.527 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.836 -0.532 2.270 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.665 1.567 2.902 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.637 -1.038 1.103 1.00 0.00 C ATOM 0 H ILE A 674 -4.466 1.071 2.086 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.973 0.387 4.361 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.367 1.446 1.620 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.781 -0.742 2.094 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.126 -1.082 3.165 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.054 1.383 2.103 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.780 2.641 3.046 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.305 1.113 3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.465 -2.107 0.980 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.697 -0.860 1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.331 -0.514 0.197 1.00 0.00 H new ATOM 364 N GLU A 675 -3.207 3.608 3.636 1.00 0.00 N ATOM 365 CA GLU A 675 -3.027 4.946 4.180 1.00 0.00 C ATOM 366 C GLU A 675 -3.521 5.004 5.621 1.00 0.00 C ATOM 367 O GLU A 675 -3.038 5.801 6.421 1.00 0.00 O ATOM 368 CB GLU A 675 -3.759 5.973 3.314 1.00 0.00 C ATOM 369 CG GLU A 675 -2.840 7.031 2.725 1.00 0.00 C ATOM 370 CD GLU A 675 -3.601 8.178 2.091 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.674 7.925 1.504 1.00 0.00 O ATOM 372 OE2 GLU A 675 -3.125 9.328 2.182 1.00 0.00 O ATOM 0 H GLU A 675 -3.654 3.579 2.720 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.964 5.187 4.174 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.271 5.455 2.503 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.526 6.462 3.914 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.191 7.420 3.509 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -2.195 6.571 1.977 1.00 0.00 H new ATOM 379 N LYS A 676 -4.477 4.139 5.951 1.00 0.00 N ATOM 380 CA LYS A 676 -5.014 4.086 7.305 1.00 0.00 C ATOM 381 C LYS A 676 -3.952 3.602 8.291 1.00 0.00 C ATOM 382 O LYS A 676 -3.984 3.958 9.469 1.00 0.00 O ATOM 383 CB LYS A 676 -6.242 3.172 7.355 1.00 0.00 C ATOM 384 CG LYS A 676 -7.426 3.784 8.087 1.00 0.00 C ATOM 385 CD LYS A 676 -8.282 2.718 8.749 1.00 0.00 C ATOM 386 CE LYS A 676 -9.326 2.167 7.791 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.649 2.825 7.970 1.00 0.00 N ATOM 0 H LYS A 676 -4.892 3.470 5.303 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.315 5.093 7.593 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.543 2.925 6.337 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.969 2.236 7.842 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.067 4.484 8.841 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -8.033 4.356 7.385 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -7.646 1.906 9.102 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.776 3.139 9.625 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -8.987 2.308 6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.431 1.093 7.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -11.332 2.420 7.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.986 2.669 8.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -10.555 3.846 7.796 1.00 0.00 H new ATOM 401 N THR A 677 -3.003 2.802 7.806 1.00 0.00 N ATOM 402 CA THR A 677 -1.933 2.298 8.660 1.00 0.00 C ATOM 403 C THR A 677 -1.082 3.453 9.168 1.00 0.00 C ATOM 404 O THR A 677 -0.533 3.396 10.267 1.00 0.00 O ATOM 405 CB THR A 677 -1.052 1.282 7.921 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.701 0.792 6.761 1.00 0.00 O ATOM 407 CG2 THR A 677 -0.682 0.087 8.772 1.00 0.00 C ATOM 0 H THR A 677 -2.954 2.492 6.835 1.00 0.00 H new ATOM 0 HA THR A 677 -2.394 1.788 9.506 1.00 0.00 H new ATOM 0 HB THR A 677 -0.145 1.827 7.662 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.792 1.516 6.107 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.059 -0.594 8.192 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.132 0.423 9.651 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.588 -0.430 9.087 1.00 0.00 H new ATOM 415 N LEU A 678 -0.984 4.512 8.364 1.00 0.00 N ATOM 416 CA LEU A 678 -0.209 5.686 8.743 1.00 0.00 C ATOM 417 C LEU A 678 -0.625 6.162 10.127 1.00 0.00 C ATOM 418 O LEU A 678 0.197 6.650 10.902 1.00 0.00 O ATOM 419 CB LEU A 678 -0.392 6.812 7.724 1.00 0.00 C ATOM 420 CG LEU A 678 0.580 6.782 6.545 1.00 0.00 C ATOM 421 CD1 LEU A 678 0.008 5.953 5.406 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.892 8.196 6.076 1.00 0.00 C ATOM 0 H LEU A 678 -1.431 4.578 7.450 1.00 0.00 H new ATOM 0 HA LEU A 678 0.845 5.409 8.762 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.410 6.769 7.337 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.286 7.767 8.238 1.00 0.00 H new ATOM 0 HG LEU A 678 1.510 6.317 6.874 1.00 0.00 H new ATOM 0 HD11 LEU A 678 0.713 5.942 4.574 1.00 0.00 H new ATOM 0 HD12 LEU A 678 -0.164 4.933 5.749 1.00 0.00 H new ATOM 0 HD13 LEU A 678 -0.935 6.389 5.077 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.586 8.156 5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -0.029 8.687 5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.344 8.759 6.893 1.00 0.00 H new ATOM 434 N LYS A 679 -1.910 5.998 10.437 1.00 0.00 N ATOM 435 CA LYS A 679 -2.430 6.394 11.740 1.00 0.00 C ATOM 436 C LYS A 679 -1.652 5.704 12.859 1.00 0.00 C ATOM 437 O LYS A 679 -1.630 6.176 13.997 1.00 0.00 O ATOM 438 CB LYS A 679 -3.917 6.049 11.844 1.00 0.00 C ATOM 439 CG LYS A 679 -4.568 6.545 13.125 1.00 0.00 C ATOM 440 CD LYS A 679 -6.031 6.898 12.904 1.00 0.00 C ATOM 441 CE LYS A 679 -6.209 8.379 12.613 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.554 8.677 12.048 1.00 0.00 N ATOM 0 H LYS A 679 -2.604 5.596 9.807 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.310 7.472 11.846 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.442 6.478 10.990 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.036 4.967 11.781 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.490 5.778 13.895 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.032 7.421 13.492 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.426 6.313 12.073 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.609 6.628 13.788 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.067 8.949 13.531 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.441 8.706 11.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.635 9.697 11.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -7.681 8.153 11.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -8.287 8.389 12.727 1.00 0.00 H new