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 -13:sc= -5.57! USER MOD Set 1.2: A 677 THR OG1 : rot 60:sc= 1.81 USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0.27) 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 -11:sc= 1.14 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.559) USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.819 3.150 7.295 1.00 0.00 N ATOM 32 CA TYR A 654 5.200 2.864 5.913 1.00 0.00 C ATOM 33 C TYR A 654 4.006 2.955 4.970 1.00 0.00 C ATOM 34 O TYR A 654 4.168 2.911 3.751 1.00 0.00 O ATOM 35 CB TYR A 654 5.833 1.471 5.806 1.00 0.00 C ATOM 36 CG TYR A 654 4.979 0.329 6.340 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.790 0.557 7.040 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.376 -0.993 6.151 1.00 0.00 C ATOM 39 CE1 TYR A 654 3.041 -0.484 7.527 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.620 -2.043 6.640 1.00 0.00 C ATOM 41 CZ TYR A 654 3.455 -1.783 7.328 1.00 0.00 C ATOM 42 OH TYR A 654 2.702 -2.825 7.818 1.00 0.00 O ATOM 0 HA TYR A 654 5.929 3.618 5.616 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.063 1.273 4.759 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.781 1.478 6.344 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.455 1.571 7.200 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.289 -1.201 5.614 1.00 0.00 H new ATOM 0 HE1 TYR A 654 2.127 -0.285 8.066 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.941 -3.062 6.483 1.00 0.00 H new ATOM 0 HH TYR A 654 3.133 -3.675 7.591 1.00 0.00 H new ATOM 52 N SER A 655 2.809 3.080 5.537 1.00 0.00 N ATOM 53 CA SER A 655 1.584 3.167 4.751 1.00 0.00 C ATOM 54 C SER A 655 1.740 4.086 3.546 1.00 0.00 C ATOM 55 O SER A 655 1.109 3.876 2.513 1.00 0.00 O ATOM 56 CB SER A 655 0.438 3.651 5.631 1.00 0.00 C ATOM 57 OG SER A 655 0.113 2.683 6.606 1.00 0.00 O ATOM 0 H SER A 655 2.662 3.123 6.545 1.00 0.00 H new ATOM 0 HA SER A 655 1.363 2.169 4.374 1.00 0.00 H new ATOM 0 HB2 SER A 655 0.717 4.585 6.118 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.436 3.861 5.015 1.00 0.00 H new ATOM 0 HG SER A 655 0.546 1.833 6.380 1.00 0.00 H new ATOM 63 N ALA A 656 2.580 5.099 3.676 1.00 0.00 N ATOM 64 CA ALA A 656 2.797 6.029 2.580 1.00 0.00 C ATOM 65 C ALA A 656 3.462 5.341 1.409 1.00 0.00 C ATOM 66 O ALA A 656 2.874 5.198 0.337 1.00 0.00 O ATOM 67 CB ALA A 656 3.637 7.211 3.028 1.00 0.00 C ATOM 0 H ALA A 656 3.118 5.298 4.520 1.00 0.00 H new ATOM 0 HA ALA A 656 1.821 6.395 2.262 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.784 7.891 2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.126 7.736 3.835 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.605 6.856 3.382 1.00 0.00 H new ATOM 73 N GLN A 657 4.696 4.917 1.618 1.00 0.00 N ATOM 74 CA GLN A 657 5.438 4.247 0.571 1.00 0.00 C ATOM 75 C GLN A 657 4.926 2.825 0.367 1.00 0.00 C ATOM 76 O GLN A 657 5.324 2.143 -0.578 1.00 0.00 O ATOM 77 CB GLN A 657 6.935 4.235 0.887 1.00 0.00 C ATOM 78 CG GLN A 657 7.778 3.559 -0.181 1.00 0.00 C ATOM 79 CD GLN A 657 9.046 4.328 -0.496 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.294 4.695 -1.644 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.857 4.575 0.526 1.00 0.00 N ATOM 0 H GLN A 657 5.201 5.025 2.498 1.00 0.00 H new ATOM 0 HA GLN A 657 5.287 4.802 -0.355 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.279 5.261 1.014 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.093 3.726 1.838 1.00 0.00 H new ATOM 0 HG2 GLN A 657 8.040 2.554 0.150 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.187 3.451 -1.091 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.611 4.252 1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.726 5.088 0.375 1.00 0.00 H new ATOM 90 N TRP A 658 4.024 2.383 1.238 1.00 0.00 N ATOM 91 CA TRP A 658 3.452 1.056 1.112 1.00 0.00 C ATOM 92 C TRP A 658 2.135 1.143 0.369 1.00 0.00 C ATOM 93 O TRP A 658 1.780 0.241 -0.388 1.00 0.00 O ATOM 94 CB TRP A 658 3.257 0.390 2.477 1.00 0.00 C ATOM 95 CG TRP A 658 4.272 -0.675 2.754 1.00 0.00 C ATOM 96 CD1 TRP A 658 4.041 -1.915 3.275 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.681 -0.595 2.516 1.00 0.00 C ATOM 98 NE1 TRP A 658 5.220 -2.611 3.375 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.242 -1.821 2.914 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.525 0.393 2.004 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.605 -2.082 2.815 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.878 0.133 1.906 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.406 -1.097 2.310 1.00 0.00 C ATOM 0 H TRP A 658 3.678 2.923 2.031 1.00 0.00 H new ATOM 0 HA TRP A 658 4.148 0.435 0.548 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.311 1.149 3.257 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.259 -0.045 2.524 1.00 0.00 H new ATOM 0 HD1 TRP A 658 3.072 -2.293 3.566 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.320 -3.561 3.734 1.00 0.00 H new ATOM 0 HE3 TRP A 658 6.126 1.346 1.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 8.016 -3.031 3.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.538 0.891 1.511 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.468 -1.272 2.221 1.00 0.00 H new ATOM 114 N ALA A 659 1.423 2.252 0.556 1.00 0.00 N ATOM 115 CA ALA A 659 0.167 2.443 -0.143 1.00 0.00 C ATOM 116 C ALA A 659 0.462 2.876 -1.570 1.00 0.00 C ATOM 117 O ALA A 659 -0.255 2.512 -2.499 1.00 0.00 O ATOM 118 CB ALA A 659 -0.714 3.466 0.566 1.00 0.00 C ATOM 0 H ALA A 659 1.693 3.016 1.175 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.384 1.502 -0.152 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.648 3.586 0.016 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.930 3.121 1.577 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.195 4.423 0.612 1.00 0.00 H new ATOM 124 N GLU A 660 1.552 3.635 -1.746 1.00 0.00 N ATOM 125 CA GLU A 660 1.953 4.080 -3.075 1.00 0.00 C ATOM 126 C GLU A 660 2.057 2.877 -3.993 1.00 0.00 C ATOM 127 O GLU A 660 1.772 2.957 -5.188 1.00 0.00 O ATOM 128 CB GLU A 660 3.291 4.824 -3.046 1.00 0.00 C ATOM 129 CG GLU A 660 4.467 3.951 -2.656 1.00 0.00 C ATOM 130 CD GLU A 660 5.795 4.673 -2.773 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.870 5.848 -2.358 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.760 4.061 -3.277 1.00 0.00 O ATOM 0 H GLU A 660 2.162 3.948 -0.990 1.00 0.00 H new ATOM 0 HA GLU A 660 1.197 4.774 -3.444 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.479 5.253 -4.030 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.219 5.655 -2.345 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.334 3.607 -1.630 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.483 3.065 -3.290 1.00 0.00 H new ATOM 139 N TYR A 661 2.455 1.750 -3.410 1.00 0.00 N ATOM 140 CA TYR A 661 2.581 0.512 -4.154 1.00 0.00 C ATOM 141 C TYR A 661 1.218 0.068 -4.645 1.00 0.00 C ATOM 142 O TYR A 661 0.944 0.048 -5.843 1.00 0.00 O ATOM 143 CB TYR A 661 3.195 -0.570 -3.267 1.00 0.00 C ATOM 144 CG TYR A 661 4.699 -0.532 -3.249 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.409 -0.612 -4.431 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.408 -0.410 -2.058 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.782 -0.572 -4.444 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.789 -0.367 -2.057 1.00 0.00 C ATOM 149 CZ TYR A 661 7.473 -0.447 -3.255 1.00 0.00 C ATOM 150 OH TYR A 661 8.848 -0.402 -3.262 1.00 0.00 O ATOM 0 H TYR A 661 2.695 1.674 -2.422 1.00 0.00 H new ATOM 0 HA TYR A 661 3.233 0.676 -5.012 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.822 -0.453 -2.250 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.866 -1.549 -3.617 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.874 -0.708 -5.364 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.872 -0.348 -1.122 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.318 -0.638 -5.379 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.330 -0.272 -1.127 1.00 0.00 H new ATOM 0 HH TYR A 661 9.177 -0.311 -2.343 1.00 0.00 H new ATOM 160 N TYR A 662 0.360 -0.265 -3.699 1.00 0.00 N ATOM 161 CA TYR A 662 -0.994 -0.696 -4.002 1.00 0.00 C ATOM 162 C TYR A 662 -1.727 0.362 -4.807 1.00 0.00 C ATOM 163 O TYR A 662 -2.703 0.067 -5.491 1.00 0.00 O ATOM 164 CB TYR A 662 -1.723 -1.007 -2.704 1.00 0.00 C ATOM 165 CG TYR A 662 -0.897 -1.883 -1.804 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.624 -3.200 -2.139 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.359 -1.375 -0.640 1.00 0.00 C ATOM 168 CE1 TYR A 662 0.165 -3.989 -1.328 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.425 -2.150 0.180 1.00 0.00 C ATOM 170 CZ TYR A 662 0.688 -3.460 -0.165 1.00 0.00 C ATOM 171 OH TYR A 662 1.476 -4.239 0.650 1.00 0.00 O ATOM 0 H TYR A 662 0.579 -0.245 -2.703 1.00 0.00 H new ATOM 0 HA TYR A 662 -0.959 -1.599 -4.611 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -1.963 -0.077 -2.188 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.669 -1.501 -2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.035 -3.614 -3.048 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.558 -0.349 -0.368 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.372 -5.013 -1.601 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.833 -1.736 1.090 1.00 0.00 H new ATOM 0 HH TYR A 662 1.763 -3.714 1.426 1.00 0.00 H new ATOM 181 N ARG A 663 -1.237 1.596 -4.743 1.00 0.00 N ATOM 182 CA ARG A 663 -1.843 2.680 -5.492 1.00 0.00 C ATOM 183 C ARG A 663 -1.393 2.651 -6.950 1.00 0.00 C ATOM 184 O ARG A 663 -1.807 3.491 -7.749 1.00 0.00 O ATOM 185 CB ARG A 663 -1.504 4.034 -4.862 1.00 0.00 C ATOM 186 CG ARG A 663 -2.711 4.749 -4.275 1.00 0.00 C ATOM 187 CD ARG A 663 -2.535 5.016 -2.789 1.00 0.00 C ATOM 188 NE ARG A 663 -1.785 6.245 -2.539 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.798 6.900 -1.380 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.519 6.447 -0.363 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.088 8.011 -1.238 1.00 0.00 N ATOM 0 H ARG A 663 -0.428 1.865 -4.183 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.924 2.544 -5.460 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.763 3.885 -4.077 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.045 4.672 -5.617 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.866 5.692 -4.799 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.605 4.146 -4.434 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.514 5.086 -2.315 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -2.017 4.175 -2.328 1.00 0.00 H new ATOM 0 HE ARG A 663 -1.218 6.624 -3.298 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -3.067 5.593 -0.467 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.525 6.953 0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -0.532 8.364 -2.017 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -1.098 8.513 -0.350 1.00 0.00 H new ATOM 205 N SER A 664 -0.545 1.684 -7.296 1.00 0.00 N ATOM 206 CA SER A 664 -0.055 1.568 -8.660 1.00 0.00 C ATOM 207 C SER A 664 0.505 0.179 -8.957 1.00 0.00 C ATOM 208 O SER A 664 1.216 -0.010 -9.944 1.00 0.00 O ATOM 209 CB SER A 664 0.995 2.634 -8.924 1.00 0.00 C ATOM 210 OG SER A 664 1.648 2.420 -10.164 1.00 0.00 O ATOM 0 H SER A 664 -0.188 0.977 -6.654 1.00 0.00 H new ATOM 0 HA SER A 664 -0.902 1.719 -9.329 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.525 3.618 -8.923 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.730 2.631 -8.119 1.00 0.00 H new ATOM 0 HG SER A 664 1.414 1.533 -10.508 1.00 0.00 H new ATOM 216 N VAL A 665 0.156 -0.799 -8.126 1.00 0.00 N ATOM 217 CA VAL A 665 0.607 -2.168 -8.342 1.00 0.00 C ATOM 218 C VAL A 665 -0.581 -3.073 -8.660 1.00 0.00 C ATOM 219 O VAL A 665 -0.406 -4.226 -9.051 1.00 0.00 O ATOM 220 CB VAL A 665 1.394 -2.737 -7.136 1.00 0.00 C ATOM 221 CG1 VAL A 665 2.554 -1.825 -6.773 1.00 0.00 C ATOM 222 CG2 VAL A 665 0.485 -2.969 -5.935 1.00 0.00 C ATOM 0 H VAL A 665 -0.433 -0.670 -7.303 1.00 0.00 H new ATOM 0 HA VAL A 665 1.291 -2.143 -9.191 1.00 0.00 H new ATOM 0 HB VAL A 665 1.799 -3.705 -7.431 1.00 0.00 H new ATOM 0 HG11 VAL A 665 3.094 -2.243 -5.923 1.00 0.00 H new ATOM 0 HG12 VAL A 665 3.229 -1.738 -7.624 1.00 0.00 H new ATOM 0 HG13 VAL A 665 2.173 -0.838 -6.510 1.00 0.00 H new ATOM 0 HG21 VAL A 665 1.071 -3.369 -5.107 1.00 0.00 H new ATOM 0 HG22 VAL A 665 0.030 -2.025 -5.635 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -0.297 -3.680 -6.202 1.00 0.00 H new ATOM 232 N GLY A 666 -1.796 -2.534 -8.507 1.00 0.00 N ATOM 233 CA GLY A 666 -2.987 -3.308 -8.804 1.00 0.00 C ATOM 234 C GLY A 666 -3.944 -3.413 -7.632 1.00 0.00 C ATOM 235 O GLY A 666 -4.491 -4.485 -7.371 1.00 0.00 O ATOM 0 H GLY A 666 -1.970 -1.582 -8.185 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.506 -2.853 -9.648 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -2.692 -4.311 -9.114 1.00 0.00 H new ATOM 239 N LYS A 667 -4.162 -2.305 -6.927 1.00 0.00 N ATOM 240 CA LYS A 667 -5.076 -2.304 -5.787 1.00 0.00 C ATOM 241 C LYS A 667 -5.141 -0.934 -5.112 1.00 0.00 C ATOM 242 O LYS A 667 -5.045 -0.833 -3.890 1.00 0.00 O ATOM 243 CB LYS A 667 -4.659 -3.371 -4.768 1.00 0.00 C ATOM 244 CG LYS A 667 -3.159 -3.439 -4.527 1.00 0.00 C ATOM 245 CD LYS A 667 -2.575 -4.769 -4.979 1.00 0.00 C ATOM 246 CE LYS A 667 -3.203 -5.937 -4.233 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.441 -7.103 -5.128 1.00 0.00 N ATOM 0 H LYS A 667 -3.723 -1.405 -7.122 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.071 -2.536 -6.166 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.161 -3.171 -3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.006 -4.345 -5.113 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -2.668 -2.626 -5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -2.954 -3.293 -3.466 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -2.735 -4.892 -6.050 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -1.497 -4.769 -4.815 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -2.551 -6.236 -3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -4.147 -5.620 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.870 -7.878 -4.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -4.083 -6.825 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -2.537 -7.422 -5.530 1.00 0.00 H new ATOM 261 N ILE A 668 -5.317 0.119 -5.911 1.00 0.00 N ATOM 262 CA ILE A 668 -5.411 1.479 -5.375 1.00 0.00 C ATOM 263 C ILE A 668 -6.449 1.535 -4.272 1.00 0.00 C ATOM 264 O ILE A 668 -6.182 1.992 -3.161 1.00 0.00 O ATOM 265 CB ILE A 668 -5.797 2.500 -6.470 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.587 2.826 -7.334 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.366 3.776 -5.858 1.00 0.00 C ATOM 268 CD1 ILE A 668 -3.979 1.614 -7.996 1.00 0.00 C ATOM 0 H ILE A 668 -5.397 0.058 -6.926 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.428 1.740 -4.984 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.570 2.051 -7.094 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.881 3.541 -8.102 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.830 3.312 -6.718 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.628 4.475 -6.652 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.257 3.535 -5.278 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.620 4.231 -5.206 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.122 1.919 -8.596 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.655 0.907 -7.233 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.721 1.140 -8.638 1.00 0.00 H new ATOM 280 N GLU A 669 -7.635 1.055 -4.596 1.00 0.00 N ATOM 281 CA GLU A 669 -8.736 1.023 -3.656 1.00 0.00 C ATOM 282 C GLU A 669 -8.294 0.378 -2.351 1.00 0.00 C ATOM 283 O GLU A 669 -8.680 0.813 -1.266 1.00 0.00 O ATOM 284 CB GLU A 669 -9.892 0.256 -4.282 1.00 0.00 C ATOM 285 CG GLU A 669 -11.256 0.878 -4.022 1.00 0.00 C ATOM 286 CD GLU A 669 -11.514 2.097 -4.885 1.00 0.00 C ATOM 287 OE1 GLU A 669 -10.856 3.134 -4.659 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.374 2.015 -5.787 1.00 0.00 O ATOM 0 H GLU A 669 -7.860 0.677 -5.516 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.062 2.038 -3.429 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.732 0.191 -5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.889 -0.764 -3.898 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -12.032 0.135 -4.208 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.329 1.159 -2.971 1.00 0.00 H new ATOM 295 N GLU A 670 -7.451 -0.638 -2.466 1.00 0.00 N ATOM 296 CA GLU A 670 -6.919 -1.315 -1.297 1.00 0.00 C ATOM 297 C GLU A 670 -5.780 -0.494 -0.720 1.00 0.00 C ATOM 298 O GLU A 670 -5.518 -0.544 0.482 1.00 0.00 O ATOM 299 CB GLU A 670 -6.436 -2.722 -1.657 1.00 0.00 C ATOM 300 CG GLU A 670 -6.680 -3.747 -0.561 1.00 0.00 C ATOM 301 CD GLU A 670 -6.534 -5.173 -1.054 1.00 0.00 C ATOM 302 OE1 GLU A 670 -5.402 -5.567 -1.407 1.00 0.00 O ATOM 303 OE2 GLU A 670 -7.551 -5.896 -1.089 1.00 0.00 O ATOM 0 H GLU A 670 -7.122 -1.010 -3.357 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.708 -1.414 -0.552 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.939 -3.048 -2.567 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.369 -2.686 -1.878 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -5.978 -3.575 0.255 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.682 -3.608 -0.155 1.00 0.00 H new ATOM 310 N ALA A 671 -5.117 0.291 -1.573 1.00 0.00 N ATOM 311 CA ALA A 671 -4.038 1.138 -1.107 1.00 0.00 C ATOM 312 C ALA A 671 -4.579 2.134 -0.100 1.00 0.00 C ATOM 313 O ALA A 671 -3.910 2.472 0.876 1.00 0.00 O ATOM 314 CB ALA A 671 -3.357 1.843 -2.259 1.00 0.00 C ATOM 0 H ALA A 671 -5.311 0.352 -2.573 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.285 0.516 -0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.552 2.471 -1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.945 1.104 -2.946 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.082 2.463 -2.786 1.00 0.00 H new ATOM 320 N GLU A 672 -5.821 2.570 -0.318 1.00 0.00 N ATOM 321 CA GLU A 672 -6.461 3.487 0.611 1.00 0.00 C ATOM 322 C GLU A 672 -6.519 2.836 1.988 1.00 0.00 C ATOM 323 O GLU A 672 -6.598 3.516 3.012 1.00 0.00 O ATOM 324 CB GLU A 672 -7.867 3.849 0.129 1.00 0.00 C ATOM 325 CG GLU A 672 -7.919 4.280 -1.328 1.00 0.00 C ATOM 326 CD GLU A 672 -8.075 5.781 -1.486 1.00 0.00 C ATOM 327 OE1 GLU A 672 -8.691 6.410 -0.601 1.00 0.00 O ATOM 328 OE2 GLU A 672 -7.580 6.325 -2.495 1.00 0.00 O ATOM 0 H GLU A 672 -6.393 2.304 -1.120 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.881 4.408 0.668 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.522 2.989 0.268 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.259 4.653 0.751 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.007 3.958 -1.831 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.750 3.778 -1.822 1.00 0.00 H new ATOM 335 N ALA A 673 -6.458 1.503 1.996 1.00 0.00 N ATOM 336 CA ALA A 673 -6.477 0.740 3.231 1.00 0.00 C ATOM 337 C ALA A 673 -5.137 0.860 3.943 1.00 0.00 C ATOM 338 O ALA A 673 -5.074 0.875 5.173 1.00 0.00 O ATOM 339 CB ALA A 673 -6.804 -0.719 2.951 1.00 0.00 C ATOM 0 H ALA A 673 -6.395 0.933 1.152 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.253 1.146 3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -6.814 -1.276 3.888 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -7.783 -0.788 2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.049 -1.140 2.287 1.00 0.00 H new ATOM 345 N ILE A 674 -4.065 0.967 3.160 1.00 0.00 N ATOM 346 CA ILE A 674 -2.731 1.110 3.724 1.00 0.00 C ATOM 347 C ILE A 674 -2.632 2.436 4.457 1.00 0.00 C ATOM 348 O ILE A 674 -2.120 2.508 5.571 1.00 0.00 O ATOM 349 CB ILE A 674 -1.621 1.051 2.644 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.385 -0.372 2.162 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.321 1.601 3.187 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.482 -0.905 1.290 1.00 0.00 C ATOM 0 H ILE A 674 -4.097 0.957 2.141 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.578 0.274 4.406 1.00 0.00 H new ATOM 0 HB ILE A 674 -1.960 1.658 1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.445 -0.408 1.611 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.272 -1.025 3.028 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.446 1.551 2.414 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.463 2.638 3.491 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.008 1.011 4.048 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.242 -1.924 0.986 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.421 -0.903 1.844 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.581 -0.276 0.405 1.00 0.00 H new ATOM 364 N GLU A 675 -3.134 3.487 3.824 1.00 0.00 N ATOM 365 CA GLU A 675 -3.110 4.812 4.419 1.00 0.00 C ATOM 366 C GLU A 675 -3.629 4.758 5.853 1.00 0.00 C ATOM 367 O GLU A 675 -3.243 5.568 6.695 1.00 0.00 O ATOM 368 CB GLU A 675 -3.931 5.786 3.575 1.00 0.00 C ATOM 369 CG GLU A 675 -3.097 6.885 2.938 1.00 0.00 C ATOM 370 CD GLU A 675 -2.554 7.869 3.955 1.00 0.00 C ATOM 371 OE1 GLU A 675 -2.435 7.494 5.140 1.00 0.00 O ATOM 372 OE2 GLU A 675 -2.248 9.017 3.566 1.00 0.00 O ATOM 0 H GLU A 675 -3.562 3.446 2.899 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.080 5.169 4.445 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.446 5.231 2.791 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.699 6.240 4.201 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.267 6.436 2.393 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -3.705 7.420 2.208 1.00 0.00 H new ATOM 379 N LYS A 676 -4.493 3.782 6.131 1.00 0.00 N ATOM 380 CA LYS A 676 -5.036 3.616 7.471 1.00 0.00 C ATOM 381 C LYS A 676 -3.920 3.274 8.452 1.00 0.00 C ATOM 382 O LYS A 676 -3.914 3.751 9.587 1.00 0.00 O ATOM 383 CB LYS A 676 -6.113 2.528 7.482 1.00 0.00 C ATOM 384 CG LYS A 676 -7.366 2.919 8.248 1.00 0.00 C ATOM 385 CD LYS A 676 -7.296 2.469 9.698 1.00 0.00 C ATOM 386 CE LYS A 676 -6.841 3.595 10.611 1.00 0.00 C ATOM 387 NZ LYS A 676 -7.962 4.507 10.969 1.00 0.00 N ATOM 0 H LYS A 676 -4.828 3.101 5.449 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.495 4.555 7.780 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.386 2.288 6.454 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.697 1.621 7.921 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.496 4.000 8.208 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -8.239 2.475 7.770 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.276 2.114 10.017 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -6.608 1.628 9.786 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -6.411 3.174 11.520 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -6.052 4.165 10.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -7.760 4.964 11.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -8.066 5.235 10.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -8.844 3.961 11.043 1.00 0.00 H new ATOM 401 N THR A 677 -2.962 2.469 8.002 1.00 0.00 N ATOM 402 CA THR A 677 -1.831 2.102 8.847 1.00 0.00 C ATOM 403 C THR A 677 -0.939 3.319 9.060 1.00 0.00 C ATOM 404 O THR A 677 -0.192 3.392 10.036 1.00 0.00 O ATOM 405 CB THR A 677 -1.022 0.947 8.238 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.393 0.718 6.892 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.198 -0.355 8.987 1.00 0.00 C ATOM 0 H THR A 677 -2.946 2.062 7.067 1.00 0.00 H new ATOM 0 HA THR A 677 -2.218 1.760 9.807 1.00 0.00 H new ATOM 0 HB THR A 677 0.020 1.259 8.307 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.235 1.530 6.366 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.602 -1.133 8.510 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.870 -0.228 10.019 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.249 -0.643 8.973 1.00 0.00 H new ATOM 415 N LEU A 678 -1.041 4.287 8.147 1.00 0.00 N ATOM 416 CA LEU A 678 -0.263 5.512 8.248 1.00 0.00 C ATOM 417 C LEU A 678 -0.590 6.214 9.557 1.00 0.00 C ATOM 418 O LEU A 678 0.266 6.861 10.159 1.00 0.00 O ATOM 419 CB LEU A 678 -0.554 6.433 7.059 1.00 0.00 C ATOM 420 CG LEU A 678 0.686 7.037 6.390 1.00 0.00 C ATOM 421 CD1 LEU A 678 0.629 6.849 4.881 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.817 8.511 6.740 1.00 0.00 C ATOM 0 H LEU A 678 -1.654 4.242 7.333 1.00 0.00 H new ATOM 0 HA LEU A 678 0.798 5.263 8.231 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.114 5.871 6.312 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -1.198 7.245 7.396 1.00 0.00 H new ATOM 0 HG LEU A 678 1.565 6.514 6.766 1.00 0.00 H new ATOM 0 HD11 LEU A 678 1.519 7.285 4.426 1.00 0.00 H new ATOM 0 HD12 LEU A 678 0.587 5.785 4.648 1.00 0.00 H new ATOM 0 HD13 LEU A 678 -0.259 7.342 4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.703 8.923 6.256 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -0.067 9.047 6.395 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.909 8.622 7.820 1.00 0.00 H new ATOM 434 N LYS A 679 -1.837 6.061 10.003 1.00 0.00 N ATOM 435 CA LYS A 679 -2.274 6.659 11.257 1.00 0.00 C ATOM 436 C LYS A 679 -1.349 6.240 12.399 1.00 0.00 C ATOM 437 O LYS A 679 -1.233 6.936 13.407 1.00 0.00 O ATOM 438 CB LYS A 679 -3.712 6.241 11.570 1.00 0.00 C ATOM 439 CG LYS A 679 -4.251 6.830 12.863 1.00 0.00 C ATOM 440 CD LYS A 679 -5.751 6.619 12.989 1.00 0.00 C ATOM 441 CE LYS A 679 -6.428 7.816 13.636 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.616 7.624 15.100 1.00 0.00 N ATOM 0 H LYS A 679 -2.557 5.529 9.514 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.235 7.743 11.154 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.357 6.545 10.746 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.761 5.154 11.628 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -3.745 6.370 13.712 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.028 7.896 12.899 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.180 6.447 12.002 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.946 5.725 13.582 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -5.829 8.710 13.461 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -7.396 7.984 13.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.081 8.462 15.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -7.209 6.786 15.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -5.690 7.489 15.554 1.00 0.00 H new