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 154:sc= -5.88! 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 -42:sc= 0.96 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 72:sc= -0.0125 USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.943 2.731 7.262 1.00 0.00 N ATOM 32 CA TYR A 654 5.268 2.469 5.860 1.00 0.00 C ATOM 33 C TYR A 654 4.047 2.614 4.957 1.00 0.00 C ATOM 34 O TYR A 654 4.167 2.546 3.735 1.00 0.00 O ATOM 35 CB TYR A 654 5.871 1.067 5.691 1.00 0.00 C ATOM 36 CG TYR A 654 5.066 -0.066 6.314 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.841 0.159 6.944 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.546 -1.373 6.278 1.00 0.00 C ATOM 39 CE1 TYR A 654 3.131 -0.872 7.511 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.834 -2.411 6.848 1.00 0.00 C ATOM 41 CZ TYR A 654 3.629 -2.155 7.464 1.00 0.00 C ATOM 42 OH TYR A 654 2.917 -3.187 8.032 1.00 0.00 O ATOM 0 HA TYR A 654 6.004 3.215 5.560 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.988 0.865 4.626 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.870 1.064 6.127 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.444 1.162 6.987 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.491 -1.579 5.796 1.00 0.00 H new ATOM 0 HE1 TYR A 654 2.184 -0.676 7.993 1.00 0.00 H new ATOM 0 HE2 TYR A 654 5.221 -3.419 6.811 1.00 0.00 H new ATOM 0 HH TYR A 654 3.406 -4.027 7.911 1.00 0.00 H new ATOM 52 N SER A 655 2.875 2.808 5.556 1.00 0.00 N ATOM 53 CA SER A 655 1.637 2.949 4.797 1.00 0.00 C ATOM 54 C SER A 655 1.806 3.886 3.605 1.00 0.00 C ATOM 55 O SER A 655 1.142 3.726 2.583 1.00 0.00 O ATOM 56 CB SER A 655 0.513 3.442 5.712 1.00 0.00 C ATOM 57 OG SER A 655 -0.473 4.154 4.985 1.00 0.00 O ATOM 0 H SER A 655 2.757 2.871 6.567 1.00 0.00 H new ATOM 0 HA SER A 655 1.374 1.967 4.403 1.00 0.00 H new ATOM 0 HB2 SER A 655 0.053 2.592 6.215 1.00 0.00 H new ATOM 0 HB3 SER A 655 0.929 4.084 6.488 1.00 0.00 H new ATOM 0 HG SER A 655 -1.333 4.090 5.451 1.00 0.00 H new ATOM 63 N ALA A 656 2.692 4.860 3.728 1.00 0.00 N ATOM 64 CA ALA A 656 2.917 5.799 2.642 1.00 0.00 C ATOM 65 C ALA A 656 3.530 5.107 1.446 1.00 0.00 C ATOM 66 O ALA A 656 2.908 4.995 0.390 1.00 0.00 O ATOM 67 CB ALA A 656 3.806 6.946 3.091 1.00 0.00 C ATOM 0 H ALA A 656 3.261 5.021 4.559 1.00 0.00 H new ATOM 0 HA ALA A 656 1.948 6.203 2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.959 7.635 2.260 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.329 7.474 3.917 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.769 6.553 3.419 1.00 0.00 H new ATOM 73 N GLN A 657 4.755 4.646 1.615 1.00 0.00 N ATOM 74 CA GLN A 657 5.448 3.968 0.539 1.00 0.00 C ATOM 75 C GLN A 657 4.814 2.609 0.264 1.00 0.00 C ATOM 76 O GLN A 657 5.023 2.022 -0.796 1.00 0.00 O ATOM 77 CB GLN A 657 6.932 3.805 0.870 1.00 0.00 C ATOM 78 CG GLN A 657 7.798 3.518 -0.346 1.00 0.00 C ATOM 79 CD GLN A 657 9.174 4.146 -0.243 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.554 4.974 -1.070 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.928 3.753 0.777 1.00 0.00 N ATOM 0 H GLN A 657 5.287 4.728 2.482 1.00 0.00 H new ATOM 0 HA GLN A 657 5.360 4.579 -0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.290 4.714 1.354 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.049 2.994 1.589 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.903 2.440 -0.466 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.298 3.891 -1.240 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.572 3.064 1.439 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.864 4.141 0.899 1.00 0.00 H new ATOM 90 N TRP A 658 4.032 2.110 1.219 1.00 0.00 N ATOM 91 CA TRP A 658 3.373 0.827 1.047 1.00 0.00 C ATOM 92 C TRP A 658 2.066 1.011 0.305 1.00 0.00 C ATOM 93 O TRP A 658 1.685 0.170 -0.508 1.00 0.00 O ATOM 94 CB TRP A 658 3.132 0.135 2.390 1.00 0.00 C ATOM 95 CG TRP A 658 4.129 -0.944 2.681 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.878 -2.162 3.245 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.537 -0.905 2.419 1.00 0.00 C ATOM 98 NE1 TRP A 658 5.044 -2.882 3.348 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.075 -2.131 2.848 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.395 0.048 1.862 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.430 -2.428 2.735 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.740 -0.249 1.753 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.246 -1.477 2.187 1.00 0.00 C ATOM 0 H TRP A 658 3.843 2.572 2.109 1.00 0.00 H new ATOM 0 HA TRP A 658 4.031 0.186 0.460 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.167 0.878 3.187 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.130 -0.293 2.397 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.906 -2.509 3.563 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.128 -3.822 3.734 1.00 0.00 H new ATOM 0 HE3 TRP A 658 6.013 1.000 1.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.824 -3.377 3.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.412 0.480 1.325 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.302 -1.679 2.088 1.00 0.00 H new ATOM 114 N ALA A 659 1.393 2.128 0.556 1.00 0.00 N ATOM 115 CA ALA A 659 0.149 2.402 -0.135 1.00 0.00 C ATOM 116 C ALA A 659 0.456 2.803 -1.569 1.00 0.00 C ATOM 117 O ALA A 659 -0.320 2.525 -2.482 1.00 0.00 O ATOM 118 CB ALA A 659 -0.653 3.486 0.577 1.00 0.00 C ATOM 0 H ALA A 659 1.685 2.844 1.221 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.464 1.501 -0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.580 3.668 0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.884 3.160 1.591 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.068 4.405 0.615 1.00 0.00 H new ATOM 124 N GLU A 660 1.613 3.446 -1.765 1.00 0.00 N ATOM 125 CA GLU A 660 2.034 3.868 -3.096 1.00 0.00 C ATOM 126 C GLU A 660 2.053 2.679 -4.040 1.00 0.00 C ATOM 127 O GLU A 660 1.828 2.817 -5.243 1.00 0.00 O ATOM 128 CB GLU A 660 3.414 4.542 -3.056 1.00 0.00 C ATOM 129 CG GLU A 660 4.594 3.580 -2.969 1.00 0.00 C ATOM 130 CD GLU A 660 5.555 3.722 -4.135 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.512 4.767 -4.818 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.351 2.787 -4.362 1.00 0.00 O ATOM 0 H GLU A 660 2.268 3.682 -1.020 1.00 0.00 H new ATOM 0 HA GLU A 660 1.315 4.601 -3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.529 5.156 -3.949 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.449 5.216 -2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.132 3.755 -2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.221 2.556 -2.934 1.00 0.00 H new ATOM 139 N TYR A 661 2.313 1.508 -3.479 1.00 0.00 N ATOM 140 CA TYR A 661 2.354 0.285 -4.257 1.00 0.00 C ATOM 141 C TYR A 661 0.957 -0.106 -4.701 1.00 0.00 C ATOM 142 O TYR A 661 0.673 -0.223 -5.891 1.00 0.00 O ATOM 143 CB TYR A 661 2.966 -0.838 -3.427 1.00 0.00 C ATOM 144 CG TYR A 661 4.463 -0.738 -3.318 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.245 -0.737 -4.457 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.092 -0.639 -2.084 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.614 -0.641 -4.381 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.467 -0.542 -1.993 1.00 0.00 C ATOM 149 CZ TYR A 661 7.226 -0.543 -3.148 1.00 0.00 C ATOM 150 OH TYR A 661 8.595 -0.447 -3.068 1.00 0.00 O ATOM 0 H TYR A 661 2.499 1.381 -2.484 1.00 0.00 H new ATOM 0 HA TYR A 661 2.968 0.454 -5.141 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.532 -0.821 -2.427 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.703 -1.797 -3.873 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.772 -0.813 -5.425 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.498 -0.638 -1.182 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.208 -0.642 -5.283 1.00 0.00 H new ATOM 0 HE2 TYR A 661 6.945 -0.466 -1.027 1.00 0.00 H new ATOM 0 HH TYR A 661 8.864 -0.384 -2.128 1.00 0.00 H new ATOM 160 N TYR A 662 0.090 -0.309 -3.723 1.00 0.00 N ATOM 161 CA TYR A 662 -1.283 -0.697 -3.980 1.00 0.00 C ATOM 162 C TYR A 662 -2.003 0.325 -4.839 1.00 0.00 C ATOM 163 O TYR A 662 -2.921 -0.023 -5.578 1.00 0.00 O ATOM 164 CB TYR A 662 -1.996 -0.921 -2.659 1.00 0.00 C ATOM 165 CG TYR A 662 -1.213 -1.841 -1.771 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.118 -3.195 -2.050 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.536 -1.344 -0.677 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.369 -4.033 -1.251 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.210 -2.166 0.132 1.00 0.00 C ATOM 170 CZ TYR A 662 0.295 -3.515 -0.157 1.00 0.00 C ATOM 171 OH TYR A 662 1.045 -4.343 0.646 1.00 0.00 O ATOM 0 H TYR A 662 0.318 -0.210 -2.734 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.286 -1.629 -4.545 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.145 0.035 -2.156 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.984 -1.342 -2.843 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.638 -3.600 -2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.593 -0.289 -0.452 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.302 -5.086 -1.479 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.727 -1.761 0.989 1.00 0.00 H new ATOM 0 HH TYR A 662 1.447 -3.820 1.371 1.00 0.00 H new ATOM 181 N ARG A 663 -1.569 1.583 -4.783 1.00 0.00 N ATOM 182 CA ARG A 663 -2.191 2.598 -5.617 1.00 0.00 C ATOM 183 C ARG A 663 -1.464 2.691 -6.953 1.00 0.00 C ATOM 184 O ARG A 663 -1.418 3.747 -7.583 1.00 0.00 O ATOM 185 CB ARG A 663 -2.241 3.961 -4.926 1.00 0.00 C ATOM 186 CG ARG A 663 -0.892 4.498 -4.496 1.00 0.00 C ATOM 187 CD ARG A 663 -1.024 5.302 -3.216 1.00 0.00 C ATOM 188 NE ARG A 663 -0.061 6.399 -3.150 1.00 0.00 N ATOM 189 CZ ARG A 663 0.258 7.040 -2.027 1.00 0.00 C ATOM 190 NH1 ARG A 663 -0.307 6.696 -0.877 1.00 0.00 N ATOM 191 NH2 ARG A 663 1.143 8.026 -2.056 1.00 0.00 N ATOM 0 H ARG A 663 -0.811 1.913 -4.186 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.224 2.297 -5.793 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -2.705 4.680 -5.601 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.884 3.886 -4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.197 3.672 -4.344 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.475 5.124 -5.285 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.035 5.704 -3.144 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -0.881 4.644 -2.359 1.00 0.00 H new ATOM 0 HE ARG A 663 0.394 6.691 -4.015 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -0.989 5.938 -0.850 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -0.060 7.190 -0.019 1.00 0.00 H new ATOM 0 HH21 ARG A 663 1.580 8.294 -2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 663 1.388 8.517 -1.196 1.00 0.00 H new ATOM 205 N SER A 664 -0.905 1.557 -7.373 1.00 0.00 N ATOM 206 CA SER A 664 -0.179 1.461 -8.630 1.00 0.00 C ATOM 207 C SER A 664 0.326 0.035 -8.865 1.00 0.00 C ATOM 208 O SER A 664 1.233 -0.188 -9.667 1.00 0.00 O ATOM 209 CB SER A 664 0.980 2.445 -8.636 1.00 0.00 C ATOM 210 OG SER A 664 1.659 2.433 -9.880 1.00 0.00 O ATOM 0 H SER A 664 -0.945 0.682 -6.849 1.00 0.00 H new ATOM 0 HA SER A 664 -0.861 1.712 -9.442 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.608 3.449 -8.432 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.677 2.194 -7.836 1.00 0.00 H new ATOM 0 HG SER A 664 1.758 1.509 -10.190 1.00 0.00 H new ATOM 216 N VAL A 665 -0.283 -0.929 -8.172 1.00 0.00 N ATOM 217 CA VAL A 665 0.084 -2.333 -8.315 1.00 0.00 C ATOM 218 C VAL A 665 -1.152 -3.180 -8.623 1.00 0.00 C ATOM 219 O VAL A 665 -1.062 -4.399 -8.767 1.00 0.00 O ATOM 220 CB VAL A 665 0.794 -2.874 -7.046 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.208 -3.290 -5.972 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.709 -4.036 -7.404 1.00 0.00 C ATOM 0 H VAL A 665 -1.035 -0.759 -7.504 1.00 0.00 H new ATOM 0 HA VAL A 665 0.785 -2.403 -9.147 1.00 0.00 H new ATOM 0 HB VAL A 665 1.397 -2.065 -6.634 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.328 -3.663 -5.099 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.813 -2.430 -5.686 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.856 -4.075 -6.363 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.199 -4.404 -6.503 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.121 -4.838 -7.850 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.463 -3.700 -8.116 1.00 0.00 H new ATOM 232 N GLY A 666 -2.309 -2.519 -8.730 1.00 0.00 N ATOM 233 CA GLY A 666 -3.542 -3.221 -9.027 1.00 0.00 C ATOM 234 C GLY A 666 -4.522 -3.220 -7.867 1.00 0.00 C ATOM 235 O GLY A 666 -5.154 -4.239 -7.590 1.00 0.00 O ATOM 0 H GLY A 666 -2.408 -1.510 -8.615 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -4.015 -2.761 -9.895 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.310 -4.251 -9.298 1.00 0.00 H new ATOM 239 N LYS A 667 -4.661 -2.079 -7.185 1.00 0.00 N ATOM 240 CA LYS A 667 -5.587 -1.985 -6.056 1.00 0.00 C ATOM 241 C LYS A 667 -5.509 -0.628 -5.351 1.00 0.00 C ATOM 242 O LYS A 667 -5.291 -0.563 -4.141 1.00 0.00 O ATOM 243 CB LYS A 667 -5.310 -3.104 -5.048 1.00 0.00 C ATOM 244 CG LYS A 667 -3.833 -3.306 -4.751 1.00 0.00 C ATOM 245 CD LYS A 667 -3.413 -4.754 -4.946 1.00 0.00 C ATOM 246 CE LYS A 667 -3.968 -5.647 -3.848 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.800 -7.091 -4.168 1.00 0.00 N ATOM 0 H LYS A 667 -4.152 -1.220 -7.392 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.594 -2.091 -6.460 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.831 -2.880 -4.117 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.726 -4.036 -5.430 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.240 -2.664 -5.402 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.623 -3.001 -3.726 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.762 -5.108 -5.916 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.325 -4.820 -4.956 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -3.464 -5.423 -2.908 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -5.026 -5.428 -3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -4.191 -7.666 -3.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -4.302 -7.312 -5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -2.789 -7.306 -4.282 1.00 0.00 H new ATOM 261 N ILE A 668 -5.705 0.457 -6.102 1.00 0.00 N ATOM 262 CA ILE A 668 -5.674 1.800 -5.520 1.00 0.00 C ATOM 263 C ILE A 668 -6.691 1.904 -4.404 1.00 0.00 C ATOM 264 O ILE A 668 -6.380 2.323 -3.289 1.00 0.00 O ATOM 265 CB ILE A 668 -5.978 2.887 -6.578 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.745 3.144 -7.431 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.443 4.183 -5.921 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.133 1.882 -7.989 1.00 0.00 C ATOM 0 H ILE A 668 -5.885 0.434 -7.106 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.669 1.965 -5.131 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.785 2.524 -7.214 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.013 3.805 -8.255 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -4.000 3.667 -6.832 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.649 4.927 -6.690 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.350 3.995 -5.346 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.663 4.554 -5.256 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.258 2.136 -8.587 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.835 1.229 -7.169 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.864 1.369 -8.614 1.00 0.00 H new ATOM 280 N GLU A 669 -7.905 1.505 -4.721 1.00 0.00 N ATOM 281 CA GLU A 669 -8.994 1.524 -3.770 1.00 0.00 C ATOM 282 C GLU A 669 -8.583 0.812 -2.490 1.00 0.00 C ATOM 283 O GLU A 669 -8.949 1.225 -1.390 1.00 0.00 O ATOM 284 CB GLU A 669 -10.203 0.855 -4.407 1.00 0.00 C ATOM 285 CG GLU A 669 -11.517 1.568 -4.135 1.00 0.00 C ATOM 286 CD GLU A 669 -12.703 0.625 -4.139 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.565 -0.505 -3.626 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.772 1.017 -4.654 1.00 0.00 O ATOM 0 H GLU A 669 -8.163 1.159 -5.645 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.249 2.551 -3.508 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -10.048 0.798 -5.484 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.274 -0.169 -4.040 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.460 2.071 -3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.669 2.341 -4.888 1.00 0.00 H new ATOM 295 N GLU A 670 -7.785 -0.234 -2.645 1.00 0.00 N ATOM 296 CA GLU A 670 -7.282 -0.977 -1.505 1.00 0.00 C ATOM 297 C GLU A 670 -6.075 -0.254 -0.934 1.00 0.00 C ATOM 298 O GLU A 670 -5.797 -0.347 0.261 1.00 0.00 O ATOM 299 CB GLU A 670 -6.908 -2.405 -1.907 1.00 0.00 C ATOM 300 CG GLU A 670 -7.170 -3.432 -0.817 1.00 0.00 C ATOM 301 CD GLU A 670 -6.818 -4.842 -1.249 1.00 0.00 C ATOM 302 OE1 GLU A 670 -7.290 -5.270 -2.322 1.00 0.00 O ATOM 303 OE2 GLU A 670 -6.069 -5.518 -0.511 1.00 0.00 O ATOM 0 H GLU A 670 -7.473 -0.586 -3.550 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.063 -1.039 -0.747 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.471 -2.682 -2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.852 -2.433 -2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.591 -3.172 0.069 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.222 -3.395 -0.533 1.00 0.00 H new ATOM 310 N ALA A 671 -5.373 0.501 -1.784 1.00 0.00 N ATOM 311 CA ALA A 671 -4.227 1.254 -1.320 1.00 0.00 C ATOM 312 C ALA A 671 -4.681 2.262 -0.282 1.00 0.00 C ATOM 313 O ALA A 671 -3.968 2.538 0.683 1.00 0.00 O ATOM 314 CB ALA A 671 -3.514 1.941 -2.465 1.00 0.00 C ATOM 0 H ALA A 671 -5.581 0.600 -2.778 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.513 0.565 -0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.659 2.497 -2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.169 1.194 -3.180 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.200 2.628 -2.961 1.00 0.00 H new ATOM 320 N GLU A 672 -5.898 2.781 -0.460 1.00 0.00 N ATOM 321 CA GLU A 672 -6.455 3.722 0.499 1.00 0.00 C ATOM 322 C GLU A 672 -6.505 3.060 1.872 1.00 0.00 C ATOM 323 O GLU A 672 -6.514 3.734 2.902 1.00 0.00 O ATOM 324 CB GLU A 672 -7.854 4.164 0.069 1.00 0.00 C ATOM 325 CG GLU A 672 -7.927 4.640 -1.372 1.00 0.00 C ATOM 326 CD GLU A 672 -7.977 6.152 -1.485 1.00 0.00 C ATOM 327 OE1 GLU A 672 -7.057 6.817 -0.965 1.00 0.00 O ATOM 328 OE2 GLU A 672 -8.937 6.670 -2.093 1.00 0.00 O ATOM 0 H GLU A 672 -6.506 2.566 -1.250 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.823 4.609 0.544 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.546 3.332 0.203 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.190 4.967 0.725 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.061 4.267 -1.918 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.811 4.214 -1.847 1.00 0.00 H new ATOM 335 N ALA A 673 -6.520 1.725 1.868 1.00 0.00 N ATOM 336 CA ALA A 673 -6.547 0.955 3.098 1.00 0.00 C ATOM 337 C ALA A 673 -5.214 1.065 3.822 1.00 0.00 C ATOM 338 O ALA A 673 -5.169 1.155 5.049 1.00 0.00 O ATOM 339 CB ALA A 673 -6.878 -0.501 2.807 1.00 0.00 C ATOM 0 H ALA A 673 -6.514 1.160 1.019 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.325 1.362 3.744 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -6.894 -1.064 3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -7.855 -0.563 2.329 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.122 -0.920 2.143 1.00 0.00 H new ATOM 345 N ILE A 674 -4.125 1.081 3.055 1.00 0.00 N ATOM 346 CA ILE A 674 -2.798 1.206 3.639 1.00 0.00 C ATOM 347 C ILE A 674 -2.679 2.548 4.337 1.00 0.00 C ATOM 348 O ILE A 674 -2.163 2.639 5.445 1.00 0.00 O ATOM 349 CB ILE A 674 -1.670 1.091 2.589 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.521 -0.332 2.084 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.351 1.536 3.179 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.629 -0.760 1.171 1.00 0.00 C ATOM 0 H ILE A 674 -4.138 1.009 2.038 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.680 0.383 4.344 1.00 0.00 H new ATOM 0 HB ILE A 674 -1.943 1.736 1.754 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.571 -0.425 1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.481 -1.010 2.937 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.432 1.449 2.426 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.429 2.574 3.503 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.104 0.907 4.034 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.458 -1.787 0.848 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.580 -0.699 1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.656 -0.106 0.300 1.00 0.00 H new ATOM 364 N GLU A 675 -3.173 3.590 3.681 1.00 0.00 N ATOM 365 CA GLU A 675 -3.131 4.929 4.248 1.00 0.00 C ATOM 366 C GLU A 675 -3.628 4.903 5.690 1.00 0.00 C ATOM 367 O GLU A 675 -3.211 5.715 6.517 1.00 0.00 O ATOM 368 CB GLU A 675 -3.963 5.887 3.396 1.00 0.00 C ATOM 369 CG GLU A 675 -3.138 6.975 2.731 1.00 0.00 C ATOM 370 CD GLU A 675 -2.500 7.918 3.731 1.00 0.00 C ATOM 371 OE1 GLU A 675 -3.102 8.142 4.803 1.00 0.00 O ATOM 372 OE2 GLU A 675 -1.400 8.435 3.443 1.00 0.00 O ATOM 0 H GLU A 675 -3.606 3.533 2.759 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.101 5.285 4.250 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.486 5.317 2.628 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.725 6.351 4.023 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.359 6.515 2.124 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -3.774 7.546 2.054 1.00 0.00 H new ATOM 379 N LYS A 676 -4.503 3.944 5.992 1.00 0.00 N ATOM 380 CA LYS A 676 -5.029 3.793 7.341 1.00 0.00 C ATOM 381 C LYS A 676 -3.929 3.314 8.284 1.00 0.00 C ATOM 382 O LYS A 676 -3.907 3.678 9.460 1.00 0.00 O ATOM 383 CB LYS A 676 -6.207 2.813 7.346 1.00 0.00 C ATOM 384 CG LYS A 676 -7.457 3.368 8.007 1.00 0.00 C ATOM 385 CD LYS A 676 -8.302 4.162 7.023 1.00 0.00 C ATOM 386 CE LYS A 676 -9.419 3.311 6.438 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.222 4.064 5.434 1.00 0.00 N ATOM 0 H LYS A 676 -4.859 3.264 5.320 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.386 4.762 7.689 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.442 2.535 6.319 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.908 1.901 7.862 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -8.048 2.549 8.417 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.174 4.007 8.844 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.729 5.030 7.525 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -7.670 4.538 6.219 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -8.993 2.423 5.970 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -10.071 2.966 7.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -10.973 3.450 5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.650 4.897 5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -9.605 4.371 4.655 1.00 0.00 H new ATOM 401 N THR A 677 -3.001 2.518 7.756 1.00 0.00 N ATOM 402 CA THR A 677 -1.886 2.023 8.554 1.00 0.00 C ATOM 403 C THR A 677 -0.982 3.186 8.937 1.00 0.00 C ATOM 404 O THR A 677 -0.355 3.178 9.994 1.00 0.00 O ATOM 405 CB THR A 677 -1.080 0.952 7.802 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.642 0.685 6.529 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.003 -0.362 8.547 1.00 0.00 C ATOM 0 H THR A 677 -3.000 2.205 6.785 1.00 0.00 H new ATOM 0 HA THR A 677 -2.291 1.557 9.453 1.00 0.00 H new ATOM 0 HB THR A 677 -0.077 1.367 7.706 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.480 1.447 5.934 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.421 -1.077 7.965 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.523 -0.205 9.513 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.009 -0.753 8.701 1.00 0.00 H new ATOM 415 N LEU A 678 -0.938 4.198 8.072 1.00 0.00 N ATOM 416 CA LEU A 678 -0.130 5.383 8.323 1.00 0.00 C ATOM 417 C LEU A 678 -0.450 5.946 9.699 1.00 0.00 C ATOM 418 O LEU A 678 0.421 6.488 10.381 1.00 0.00 O ATOM 419 CB LEU A 678 -0.381 6.441 7.246 1.00 0.00 C ATOM 420 CG LEU A 678 0.863 7.206 6.787 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.377 6.648 5.469 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.558 8.690 6.655 1.00 0.00 C ATOM 0 H LEU A 678 -1.454 4.218 7.192 1.00 0.00 H new ATOM 0 HA LEU A 678 0.923 5.102 8.290 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.831 5.956 6.380 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -1.110 7.157 7.625 1.00 0.00 H new ATOM 0 HG LEU A 678 1.641 7.080 7.540 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.261 7.204 5.159 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.635 5.597 5.595 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.603 6.743 4.707 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.454 9.218 6.328 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -0.236 8.834 5.923 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.237 9.083 7.620 1.00 0.00 H new ATOM 434 N LYS A 679 -1.709 5.796 10.112 1.00 0.00 N ATOM 435 CA LYS A 679 -2.141 6.272 11.420 1.00 0.00 C ATOM 436 C LYS A 679 -1.284 5.655 12.526 1.00 0.00 C ATOM 437 O LYS A 679 -1.195 6.194 13.629 1.00 0.00 O ATOM 438 CB LYS A 679 -3.614 5.932 11.648 1.00 0.00 C ATOM 439 CG LYS A 679 -4.150 6.414 12.987 1.00 0.00 C ATOM 440 CD LYS A 679 -5.599 6.003 13.188 1.00 0.00 C ATOM 441 CE LYS A 679 -6.256 6.803 14.302 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.669 8.158 13.844 1.00 0.00 N ATOM 0 H LYS A 679 -2.442 5.350 9.560 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.020 7.355 11.449 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.208 6.374 10.848 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.743 4.852 11.582 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -3.540 6.005 13.793 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.067 7.499 13.044 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.152 6.148 12.260 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.647 4.940 13.425 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -7.128 6.263 14.671 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.563 6.898 15.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.112 8.671 14.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -5.833 8.683 13.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -7.350 8.068 13.063 1.00 0.00 H new