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 88:sc= -0.249 USER MOD Set 1.2: A 677 THR OG1 : rot 140:sc= 0.68 USER MOD Single : A 654 TYR OH : rot 109:sc= 0.634 USER MOD Single : A 657 GLN : amide:sc= -0.0817 K(o=-0.082,f=-1.8!) USER MOD Single : A 661 TYR OH : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot 73:sc= 0.258 USER MOD Single : A 664 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ -161:sc= 1.07 (180deg=0.749) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.920 -1.268 2.688 1.00 0.00 N ATOM 32 CA TYR A 654 9.259 -2.560 2.832 1.00 0.00 C ATOM 33 C TYR A 654 7.779 -2.463 2.542 1.00 0.00 C ATOM 34 O TYR A 654 7.261 -3.157 1.667 1.00 0.00 O ATOM 35 CB TYR A 654 9.469 -3.102 4.244 1.00 0.00 C ATOM 36 CG TYR A 654 9.333 -2.038 5.314 1.00 0.00 C ATOM 37 CD1 TYR A 654 10.318 -1.076 5.485 1.00 0.00 C ATOM 38 CD2 TYR A 654 8.220 -1.994 6.149 1.00 0.00 C ATOM 39 CE1 TYR A 654 10.203 -0.101 6.458 1.00 0.00 C ATOM 40 CE2 TYR A 654 8.100 -1.022 7.125 1.00 0.00 C ATOM 41 CZ TYR A 654 9.093 -0.080 7.275 1.00 0.00 C ATOM 42 OH TYR A 654 8.978 0.889 8.246 1.00 0.00 O ATOM 0 HA TYR A 654 9.704 -3.241 2.106 1.00 0.00 H new ATOM 0 HB2 TYR A 654 8.745 -3.895 4.434 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.460 -3.552 4.311 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.189 -1.089 4.847 1.00 0.00 H new ATOM 0 HD2 TYR A 654 7.438 -2.730 6.033 1.00 0.00 H new ATOM 0 HE1 TYR A 654 10.979 0.641 6.578 1.00 0.00 H new ATOM 0 HE2 TYR A 654 7.232 -1.002 7.767 1.00 0.00 H new ATOM 0 HH TYR A 654 8.275 1.524 7.993 1.00 0.00 H new ATOM 52 N SER A 655 7.099 -1.594 3.266 1.00 0.00 N ATOM 53 CA SER A 655 5.676 -1.411 3.062 1.00 0.00 C ATOM 54 C SER A 655 5.422 -0.626 1.787 1.00 0.00 C ATOM 55 O SER A 655 4.352 -0.057 1.594 1.00 0.00 O ATOM 56 CB SER A 655 5.044 -0.707 4.257 1.00 0.00 C ATOM 57 OG SER A 655 4.301 -1.617 5.052 1.00 0.00 O ATOM 0 H SER A 655 7.506 -1.008 3.995 1.00 0.00 H new ATOM 0 HA SER A 655 5.215 -2.394 2.964 1.00 0.00 H new ATOM 0 HB2 SER A 655 5.822 -0.242 4.862 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.391 0.093 3.908 1.00 0.00 H new ATOM 0 HG SER A 655 4.892 -2.028 5.717 1.00 0.00 H new ATOM 63 N ALA A 656 6.417 -0.619 0.912 1.00 0.00 N ATOM 64 CA ALA A 656 6.315 0.061 -0.355 1.00 0.00 C ATOM 65 C ALA A 656 6.077 -0.955 -1.441 1.00 0.00 C ATOM 66 O ALA A 656 5.243 -0.756 -2.325 1.00 0.00 O ATOM 67 CB ALA A 656 7.574 0.851 -0.658 1.00 0.00 C ATOM 0 H ALA A 656 7.311 -1.085 1.067 1.00 0.00 H new ATOM 0 HA ALA A 656 5.482 0.762 -0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 656 7.466 1.352 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.734 1.594 0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 656 8.428 0.175 -0.695 1.00 0.00 H new ATOM 73 N GLN A 657 6.803 -2.066 -1.363 1.00 0.00 N ATOM 74 CA GLN A 657 6.634 -3.117 -2.345 1.00 0.00 C ATOM 75 C GLN A 657 5.223 -3.663 -2.231 1.00 0.00 C ATOM 76 O GLN A 657 4.502 -3.789 -3.222 1.00 0.00 O ATOM 77 CB GLN A 657 7.667 -4.233 -2.145 1.00 0.00 C ATOM 78 CG GLN A 657 7.295 -5.551 -2.815 1.00 0.00 C ATOM 79 CD GLN A 657 7.908 -5.695 -4.195 1.00 0.00 C ATOM 80 OE1 GLN A 657 7.198 -5.789 -5.195 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.235 -5.714 -4.253 1.00 0.00 N ATOM 0 H GLN A 657 7.500 -2.255 -0.642 1.00 0.00 H new ATOM 0 HA GLN A 657 6.792 -2.708 -3.343 1.00 0.00 H new ATOM 0 HB2 GLN A 657 8.628 -3.898 -2.535 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.798 -4.405 -1.077 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.623 -6.379 -2.187 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.210 -5.621 -2.894 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.784 -5.633 -3.397 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.705 -5.810 -5.153 1.00 0.00 H new ATOM 90 N TRP A 658 4.833 -3.955 -1.001 1.00 0.00 N ATOM 91 CA TRP A 658 3.502 -4.455 -0.717 1.00 0.00 C ATOM 92 C TRP A 658 2.485 -3.329 -0.875 1.00 0.00 C ATOM 93 O TRP A 658 1.276 -3.556 -0.867 1.00 0.00 O ATOM 94 CB TRP A 658 3.455 -5.023 0.706 1.00 0.00 C ATOM 95 CG TRP A 658 2.900 -6.410 0.778 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.298 -7.418 1.609 1.00 0.00 C ATOM 97 CD2 TRP A 658 1.841 -6.937 -0.016 1.00 0.00 C ATOM 98 NE1 TRP A 658 2.544 -8.543 1.376 1.00 0.00 N ATOM 99 CE2 TRP A 658 1.640 -8.272 0.381 1.00 0.00 C ATOM 100 CE3 TRP A 658 1.044 -6.404 -1.024 1.00 0.00 C ATOM 101 CZ2 TRP A 658 0.668 -9.082 -0.199 1.00 0.00 C ATOM 102 CZ3 TRP A 658 0.078 -7.207 -1.603 1.00 0.00 C ATOM 103 CH2 TRP A 658 -0.104 -8.533 -1.187 1.00 0.00 C ATOM 0 H TRP A 658 5.427 -3.852 -0.178 1.00 0.00 H new ATOM 0 HA TRP A 658 3.255 -5.251 -1.420 1.00 0.00 H new ATOM 0 HB2 TRP A 658 4.462 -5.021 1.123 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.851 -4.366 1.331 1.00 0.00 H new ATOM 0 HD1 TRP A 658 4.088 -7.342 2.341 1.00 0.00 H new ATOM 0 HE1 TRP A 658 2.641 -9.434 1.863 1.00 0.00 H new ATOM 0 HE3 TRP A 658 1.177 -5.382 -1.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 0.528 -10.105 0.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 -0.546 -6.806 -2.388 1.00 0.00 H new ATOM 0 HH2 TRP A 658 -0.869 -9.134 -1.656 1.00 0.00 H new ATOM 114 N ALA A 659 2.983 -2.105 -1.013 1.00 0.00 N ATOM 115 CA ALA A 659 2.122 -0.951 -1.168 1.00 0.00 C ATOM 116 C ALA A 659 1.744 -0.734 -2.628 1.00 0.00 C ATOM 117 O ALA A 659 0.762 -0.065 -2.925 1.00 0.00 O ATOM 118 CB ALA A 659 2.787 0.286 -0.586 1.00 0.00 C ATOM 0 H ALA A 659 3.981 -1.892 -1.020 1.00 0.00 H new ATOM 0 HA ALA A 659 1.200 -1.138 -0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 659 2.128 1.146 -0.710 1.00 0.00 H new ATOM 0 HB2 ALA A 659 2.983 0.129 0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 659 3.727 0.472 -1.105 1.00 0.00 H new ATOM 124 N GLU A 660 2.510 -1.306 -3.547 1.00 0.00 N ATOM 125 CA GLU A 660 2.195 -1.153 -4.962 1.00 0.00 C ATOM 126 C GLU A 660 1.077 -2.100 -5.367 1.00 0.00 C ATOM 127 O GLU A 660 0.400 -1.878 -6.370 1.00 0.00 O ATOM 128 CB GLU A 660 3.438 -1.384 -5.824 1.00 0.00 C ATOM 129 CG GLU A 660 4.329 -0.159 -5.946 1.00 0.00 C ATOM 130 CD GLU A 660 5.732 -0.503 -6.405 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.947 -0.608 -7.631 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.616 -0.668 -5.537 1.00 0.00 O ATOM 0 H GLU A 660 3.337 -1.869 -3.346 1.00 0.00 H new ATOM 0 HA GLU A 660 1.854 -0.131 -5.126 1.00 0.00 H new ATOM 0 HB2 GLU A 660 4.017 -2.204 -5.399 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.126 -1.697 -6.820 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.882 0.542 -6.650 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.380 0.346 -4.982 1.00 0.00 H new ATOM 139 N TYR A 661 0.865 -3.145 -4.574 1.00 0.00 N ATOM 140 CA TYR A 661 -0.196 -4.094 -4.856 1.00 0.00 C ATOM 141 C TYR A 661 -1.508 -3.627 -4.246 1.00 0.00 C ATOM 142 O TYR A 661 -2.573 -4.138 -4.591 1.00 0.00 O ATOM 143 CB TYR A 661 0.167 -5.480 -4.327 1.00 0.00 C ATOM 144 CG TYR A 661 1.351 -6.105 -5.024 1.00 0.00 C ATOM 145 CD1 TYR A 661 2.646 -5.738 -4.690 1.00 0.00 C ATOM 146 CD2 TYR A 661 1.174 -7.063 -6.014 1.00 0.00 C ATOM 147 CE1 TYR A 661 3.735 -6.307 -5.321 1.00 0.00 C ATOM 148 CE2 TYR A 661 2.257 -7.637 -6.652 1.00 0.00 C ATOM 149 CZ TYR A 661 3.536 -7.256 -6.301 1.00 0.00 C ATOM 150 OH TYR A 661 4.618 -7.825 -6.933 1.00 0.00 O ATOM 0 H TYR A 661 1.411 -3.352 -3.738 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.318 -4.156 -5.937 1.00 0.00 H new ATOM 0 HB2 TYR A 661 0.381 -5.407 -3.261 1.00 0.00 H new ATOM 0 HB3 TYR A 661 -0.696 -6.138 -4.435 1.00 0.00 H new ATOM 0 HD1 TYR A 661 2.806 -4.994 -3.923 1.00 0.00 H new ATOM 0 HD2 TYR A 661 0.174 -7.364 -6.290 1.00 0.00 H new ATOM 0 HE1 TYR A 661 4.737 -6.010 -5.048 1.00 0.00 H new ATOM 0 HE2 TYR A 661 2.103 -8.380 -7.421 1.00 0.00 H new ATOM 0 HH TYR A 661 4.305 -8.475 -7.596 1.00 0.00 H new ATOM 160 N TYR A 662 -1.440 -2.646 -3.346 1.00 0.00 N ATOM 161 CA TYR A 662 -2.649 -2.138 -2.729 1.00 0.00 C ATOM 162 C TYR A 662 -3.442 -1.307 -3.727 1.00 0.00 C ATOM 163 O TYR A 662 -4.672 -1.308 -3.716 1.00 0.00 O ATOM 164 CB TYR A 662 -2.358 -1.354 -1.435 1.00 0.00 C ATOM 165 CG TYR A 662 -1.538 -0.083 -1.578 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.715 0.790 -2.638 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.597 0.247 -0.622 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.978 1.954 -2.747 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.145 1.407 -0.717 1.00 0.00 C ATOM 170 CZ TYR A 662 -0.048 2.259 -1.780 1.00 0.00 C ATOM 171 OH TYR A 662 0.690 3.415 -1.878 1.00 0.00 O ATOM 0 H TYR A 662 -0.576 -2.200 -3.038 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.258 -2.993 -2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -3.310 -1.094 -0.973 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -1.839 -2.018 -0.744 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -2.446 0.556 -3.398 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.439 -0.416 0.216 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -1.131 2.619 -3.584 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.876 1.645 0.042 1.00 0.00 H new ATOM 0 HH TYR A 662 0.119 4.186 -1.675 1.00 0.00 H new ATOM 181 N ARG A 663 -2.726 -0.595 -4.591 1.00 0.00 N ATOM 182 CA ARG A 663 -3.365 0.242 -5.598 1.00 0.00 C ATOM 183 C ARG A 663 -3.790 -0.577 -6.814 1.00 0.00 C ATOM 184 O ARG A 663 -4.160 -0.016 -7.845 1.00 0.00 O ATOM 185 CB ARG A 663 -2.419 1.363 -6.033 1.00 0.00 C ATOM 186 CG ARG A 663 -1.166 0.864 -6.735 1.00 0.00 C ATOM 187 CD ARG A 663 -0.083 1.931 -6.777 1.00 0.00 C ATOM 188 NE ARG A 663 0.382 2.185 -8.139 1.00 0.00 N ATOM 189 CZ ARG A 663 -0.270 2.945 -9.015 1.00 0.00 C ATOM 190 NH1 ARG A 663 -1.413 3.530 -8.676 1.00 0.00 N ATOM 191 NH2 ARG A 663 0.222 3.123 -10.234 1.00 0.00 N ATOM 0 H ARG A 663 -1.706 -0.581 -4.614 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.259 0.676 -5.150 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -2.954 2.040 -6.699 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.128 1.942 -5.157 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.787 -0.019 -6.220 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -1.415 0.558 -7.751 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -0.468 2.856 -6.347 1.00 0.00 H new ATOM 0 HD3 ARG A 663 0.759 1.618 -6.159 1.00 0.00 H new ATOM 0 HE ARG A 663 1.258 1.754 -8.435 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -1.796 3.398 -7.740 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -1.908 4.112 -9.352 1.00 0.00 H new ATOM 0 HH21 ARG A 663 1.100 2.677 -10.500 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -0.278 3.706 -10.906 1.00 0.00 H new ATOM 205 N SER A 664 -3.736 -1.904 -6.698 1.00 0.00 N ATOM 206 CA SER A 664 -4.117 -2.770 -7.805 1.00 0.00 C ATOM 207 C SER A 664 -5.139 -3.820 -7.381 1.00 0.00 C ATOM 208 O SER A 664 -6.000 -4.209 -8.170 1.00 0.00 O ATOM 209 CB SER A 664 -2.882 -3.448 -8.400 1.00 0.00 C ATOM 210 OG SER A 664 -2.364 -2.701 -9.487 1.00 0.00 O ATOM 0 H SER A 664 -3.435 -2.395 -5.856 1.00 0.00 H new ATOM 0 HA SER A 664 -4.584 -2.142 -8.564 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.117 -3.556 -7.631 1.00 0.00 H new ATOM 0 HB3 SER A 664 -3.141 -4.452 -8.735 1.00 0.00 H new ATOM 0 HG SER A 664 -1.574 -3.154 -9.849 1.00 0.00 H new ATOM 216 N VAL A 665 -5.049 -4.277 -6.139 1.00 0.00 N ATOM 217 CA VAL A 665 -5.978 -5.278 -5.633 1.00 0.00 C ATOM 218 C VAL A 665 -7.152 -4.616 -4.917 1.00 0.00 C ATOM 219 O VAL A 665 -7.697 -5.163 -3.959 1.00 0.00 O ATOM 220 CB VAL A 665 -5.283 -6.265 -4.676 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.210 -7.056 -5.411 1.00 0.00 C ATOM 222 CG2 VAL A 665 -4.691 -5.532 -3.481 1.00 0.00 C ATOM 0 H VAL A 665 -4.346 -3.972 -5.466 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.349 -5.835 -6.494 1.00 0.00 H new ATOM 0 HB VAL A 665 -6.031 -6.966 -4.305 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -3.730 -7.748 -4.719 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -4.666 -7.617 -6.227 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.465 -6.370 -5.814 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.205 -6.249 -2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -3.958 -4.804 -3.828 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -5.485 -5.018 -2.940 1.00 0.00 H new ATOM 232 N GLY A 666 -7.532 -3.433 -5.394 1.00 0.00 N ATOM 233 CA GLY A 666 -8.637 -2.708 -4.795 1.00 0.00 C ATOM 234 C GLY A 666 -8.343 -2.272 -3.381 1.00 0.00 C ATOM 235 O GLY A 666 -9.248 -2.192 -2.550 1.00 0.00 O ATOM 0 H GLY A 666 -7.093 -2.964 -6.186 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.864 -1.832 -5.402 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.526 -3.338 -4.800 1.00 0.00 H new ATOM 239 N LYS A 667 -7.081 -1.973 -3.106 1.00 0.00 N ATOM 240 CA LYS A 667 -6.693 -1.527 -1.776 1.00 0.00 C ATOM 241 C LYS A 667 -6.236 -0.082 -1.799 1.00 0.00 C ATOM 242 O LYS A 667 -5.535 0.368 -0.902 1.00 0.00 O ATOM 243 CB LYS A 667 -5.587 -2.403 -1.197 1.00 0.00 C ATOM 244 CG LYS A 667 -5.874 -3.892 -1.289 1.00 0.00 C ATOM 245 CD LYS A 667 -6.765 -4.358 -0.151 1.00 0.00 C ATOM 246 CE LYS A 667 -7.287 -5.767 -0.391 1.00 0.00 C ATOM 247 NZ LYS A 667 -8.265 -5.814 -1.514 1.00 0.00 N ATOM 0 H LYS A 667 -6.316 -2.030 -3.778 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.574 -1.611 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -4.655 -2.189 -1.720 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.434 -2.136 -0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -6.354 -4.113 -2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -4.936 -4.446 -1.269 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -6.206 -4.331 0.784 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -7.605 -3.672 -0.041 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -6.451 -6.431 -0.610 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -7.760 -6.139 0.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -8.829 -6.685 -1.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -8.895 -4.988 -1.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -7.754 -5.802 -2.420 1.00 0.00 H new ATOM 261 N ILE A 668 -6.638 0.642 -2.827 1.00 0.00 N ATOM 262 CA ILE A 668 -6.267 2.047 -2.954 1.00 0.00 C ATOM 263 C ILE A 668 -6.591 2.818 -1.680 1.00 0.00 C ATOM 264 O ILE A 668 -5.956 3.828 -1.378 1.00 0.00 O ATOM 265 CB ILE A 668 -6.967 2.722 -4.150 1.00 0.00 C ATOM 266 CG1 ILE A 668 -6.916 1.818 -5.384 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.326 4.071 -4.446 1.00 0.00 C ATOM 268 CD1 ILE A 668 -8.232 1.133 -5.686 1.00 0.00 C ATOM 0 H ILE A 668 -7.219 0.286 -3.586 1.00 0.00 H new ATOM 0 HA ILE A 668 -5.191 2.070 -3.126 1.00 0.00 H new ATOM 0 HB ILE A 668 -8.013 2.886 -3.891 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -6.618 2.412 -6.248 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -6.146 1.060 -5.238 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.831 4.536 -5.293 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -6.415 4.716 -3.572 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.272 3.928 -4.685 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -8.122 0.509 -6.573 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -8.522 0.512 -4.839 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -9.001 1.885 -5.864 1.00 0.00 H new ATOM 280 N GLU A 669 -7.566 2.328 -0.921 1.00 0.00 N ATOM 281 CA GLU A 669 -7.933 2.976 0.334 1.00 0.00 C ATOM 282 C GLU A 669 -7.079 2.420 1.457 1.00 0.00 C ATOM 283 O GLU A 669 -6.383 3.167 2.144 1.00 0.00 O ATOM 284 CB GLU A 669 -9.420 2.785 0.638 1.00 0.00 C ATOM 285 CG GLU A 669 -10.051 3.966 1.359 1.00 0.00 C ATOM 286 CD GLU A 669 -10.472 3.629 2.776 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.397 2.806 2.940 1.00 0.00 O ATOM 288 OE2 GLU A 669 -9.879 4.190 3.721 1.00 0.00 O ATOM 0 H GLU A 669 -8.110 1.496 -1.148 1.00 0.00 H new ATOM 0 HA GLU A 669 -7.753 4.047 0.243 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.954 2.613 -0.297 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.546 1.889 1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -9.342 4.793 1.382 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -10.921 4.307 0.797 1.00 0.00 H new ATOM 295 N GLU A 670 -7.086 1.101 1.607 1.00 0.00 N ATOM 296 CA GLU A 670 -6.252 0.467 2.612 1.00 0.00 C ATOM 297 C GLU A 670 -4.792 0.781 2.298 1.00 0.00 C ATOM 298 O GLU A 670 -3.915 0.672 3.154 1.00 0.00 O ATOM 299 CB GLU A 670 -6.482 -1.047 2.631 1.00 0.00 C ATOM 300 CG GLU A 670 -7.469 -1.499 3.696 1.00 0.00 C ATOM 301 CD GLU A 670 -7.732 -2.992 3.651 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.273 -3.469 2.632 1.00 0.00 O ATOM 303 OE2 GLU A 670 -7.396 -3.683 4.635 1.00 0.00 O ATOM 0 H GLU A 670 -7.653 0.460 1.052 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.510 0.852 3.598 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.845 -1.363 1.653 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.528 -1.549 2.795 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.084 -1.231 4.680 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.410 -0.964 3.565 1.00 0.00 H new ATOM 310 N ALA A 671 -4.557 1.191 1.047 1.00 0.00 N ATOM 311 CA ALA A 671 -3.237 1.548 0.573 1.00 0.00 C ATOM 312 C ALA A 671 -2.591 2.581 1.480 1.00 0.00 C ATOM 313 O ALA A 671 -1.441 2.425 1.890 1.00 0.00 O ATOM 314 CB ALA A 671 -3.347 2.090 -0.843 1.00 0.00 C ATOM 0 H ALA A 671 -5.287 1.281 0.340 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.607 0.658 0.581 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.356 2.361 -1.207 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.776 1.327 -1.492 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.988 2.971 -0.846 1.00 0.00 H new ATOM 320 N GLU A 672 -3.331 3.640 1.792 1.00 0.00 N ATOM 321 CA GLU A 672 -2.803 4.694 2.652 1.00 0.00 C ATOM 322 C GLU A 672 -2.301 4.136 3.981 1.00 0.00 C ATOM 323 O GLU A 672 -1.516 4.782 4.676 1.00 0.00 O ATOM 324 CB GLU A 672 -3.866 5.765 2.899 1.00 0.00 C ATOM 325 CG GLU A 672 -4.046 6.723 1.731 1.00 0.00 C ATOM 326 CD GLU A 672 -5.408 6.595 1.076 1.00 0.00 C ATOM 327 OE1 GLU A 672 -5.636 5.590 0.370 1.00 0.00 O ATOM 328 OE2 GLU A 672 -6.247 7.501 1.267 1.00 0.00 O ATOM 0 H GLU A 672 -4.286 3.791 1.467 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.955 5.145 2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.818 5.278 3.109 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.596 6.335 3.788 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -3.910 7.746 2.081 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -3.271 6.534 0.988 1.00 0.00 H new ATOM 335 N ALA A 673 -2.750 2.937 4.333 1.00 0.00 N ATOM 336 CA ALA A 673 -2.335 2.307 5.578 1.00 0.00 C ATOM 337 C ALA A 673 -0.992 1.624 5.432 1.00 0.00 C ATOM 338 O ALA A 673 -0.042 1.943 6.147 1.00 0.00 O ATOM 339 CB ALA A 673 -3.371 1.294 6.024 1.00 0.00 C ATOM 0 H ALA A 673 -3.400 2.384 3.775 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.242 3.091 6.329 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -3.049 0.830 6.956 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.326 1.795 6.180 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.484 0.527 5.257 1.00 0.00 H new ATOM 345 N ILE A 674 -0.912 0.688 4.501 1.00 0.00 N ATOM 346 CA ILE A 674 0.323 -0.025 4.273 1.00 0.00 C ATOM 347 C ILE A 674 1.302 0.857 3.497 1.00 0.00 C ATOM 348 O ILE A 674 2.452 0.483 3.286 1.00 0.00 O ATOM 349 CB ILE A 674 0.073 -1.374 3.557 1.00 0.00 C ATOM 350 CG1 ILE A 674 1.391 -1.995 3.074 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.920 -1.204 2.415 1.00 0.00 C ATOM 352 CD1 ILE A 674 1.778 -1.592 1.670 1.00 0.00 C ATOM 0 H ILE A 674 -1.685 0.409 3.897 1.00 0.00 H new ATOM 0 HA ILE A 674 0.771 -0.261 5.238 1.00 0.00 H new ATOM 0 HB ILE A 674 -0.367 -2.065 4.276 1.00 0.00 H new ATOM 0 HG12 ILE A 674 2.189 -1.707 3.758 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.308 -3.081 3.120 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -1.080 -2.165 1.926 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.867 -0.834 2.808 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.524 -0.491 1.692 1.00 0.00 H new ATOM 0 HD11 ILE A 674 2.719 -2.071 1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 674 1.000 -1.905 0.974 1.00 0.00 H new ATOM 0 HD13 ILE A 674 1.894 -0.509 1.621 1.00 0.00 H new ATOM 364 N GLU A 675 0.849 2.054 3.108 1.00 0.00 N ATOM 365 CA GLU A 675 1.706 2.993 2.405 1.00 0.00 C ATOM 366 C GLU A 675 2.466 3.846 3.414 1.00 0.00 C ATOM 367 O GLU A 675 3.555 4.342 3.126 1.00 0.00 O ATOM 368 CB GLU A 675 0.884 3.893 1.478 1.00 0.00 C ATOM 369 CG GLU A 675 1.732 4.758 0.562 1.00 0.00 C ATOM 370 CD GLU A 675 0.965 5.937 -0.004 1.00 0.00 C ATOM 371 OE1 GLU A 675 0.783 6.933 0.728 1.00 0.00 O ATOM 372 OE2 GLU A 675 0.544 5.863 -1.177 1.00 0.00 O ATOM 0 H GLU A 675 -0.101 2.387 3.270 1.00 0.00 H new ATOM 0 HA GLU A 675 2.413 2.429 1.797 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.227 3.271 0.871 1.00 0.00 H new ATOM 0 HB3 GLU A 675 0.245 4.536 2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.598 5.124 1.114 1.00 0.00 H new ATOM 0 HG3 GLU A 675 2.111 4.149 -0.258 1.00 0.00 H new ATOM 379 N LYS A 676 1.884 4.015 4.605 1.00 0.00 N ATOM 380 CA LYS A 676 2.519 4.812 5.651 1.00 0.00 C ATOM 381 C LYS A 676 3.599 4.018 6.383 1.00 0.00 C ATOM 382 O LYS A 676 4.387 4.588 7.138 1.00 0.00 O ATOM 383 CB LYS A 676 1.472 5.313 6.647 1.00 0.00 C ATOM 384 CG LYS A 676 2.005 6.350 7.622 1.00 0.00 C ATOM 385 CD LYS A 676 0.984 6.674 8.702 1.00 0.00 C ATOM 386 CE LYS A 676 0.177 7.913 8.350 1.00 0.00 C ATOM 387 NZ LYS A 676 -0.598 8.421 9.516 1.00 0.00 N ATOM 0 H LYS A 676 0.983 3.614 4.865 1.00 0.00 H new ATOM 0 HA LYS A 676 2.996 5.667 5.171 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.635 5.741 6.096 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.083 4.464 7.209 1.00 0.00 H new ATOM 0 HG2 LYS A 676 2.920 5.980 8.084 1.00 0.00 H new ATOM 0 HG3 LYS A 676 2.266 7.260 7.081 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.312 5.826 8.835 1.00 0.00 H new ATOM 0 HD3 LYS A 676 1.495 6.829 9.653 1.00 0.00 H new ATOM 0 HE2 LYS A 676 0.848 8.694 7.992 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -0.506 7.681 7.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -1.135 9.266 9.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.257 7.685 9.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 0.056 8.667 10.287 1.00 0.00 H new ATOM 401 N THR A 677 3.648 2.710 6.151 1.00 0.00 N ATOM 402 CA THR A 677 4.655 1.869 6.791 1.00 0.00 C ATOM 403 C THR A 677 5.939 1.875 5.972 1.00 0.00 C ATOM 404 O THR A 677 7.030 1.668 6.503 1.00 0.00 O ATOM 405 CB THR A 677 4.144 0.435 6.955 1.00 0.00 C ATOM 406 OG1 THR A 677 3.039 0.196 6.100 1.00 0.00 O ATOM 407 CG2 THR A 677 3.706 0.116 8.368 1.00 0.00 C ATOM 0 H THR A 677 3.009 2.213 5.531 1.00 0.00 H new ATOM 0 HA THR A 677 4.861 2.275 7.781 1.00 0.00 H new ATOM 0 HB THR A 677 4.988 -0.205 6.698 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.110 -0.703 5.717 1.00 0.00 H new ATOM 0 HG21 THR A 677 3.355 -0.915 8.416 1.00 0.00 H new ATOM 0 HG22 THR A 677 4.548 0.245 9.048 1.00 0.00 H new ATOM 0 HG23 THR A 677 2.899 0.788 8.659 1.00 0.00 H new ATOM 415 N LEU A 678 5.795 2.110 4.672 1.00 0.00 N ATOM 416 CA LEU A 678 6.934 2.141 3.770 1.00 0.00 C ATOM 417 C LEU A 678 7.806 3.368 4.018 1.00 0.00 C ATOM 418 O LEU A 678 8.980 3.382 3.655 1.00 0.00 O ATOM 419 CB LEU A 678 6.447 2.102 2.317 1.00 0.00 C ATOM 420 CG LEU A 678 6.422 3.441 1.575 1.00 0.00 C ATOM 421 CD1 LEU A 678 7.737 3.667 0.845 1.00 0.00 C ATOM 422 CD2 LEU A 678 5.252 3.477 0.603 1.00 0.00 C ATOM 0 H LEU A 678 4.896 2.282 4.221 1.00 0.00 H new ATOM 0 HA LEU A 678 7.549 1.262 3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 678 7.084 1.414 1.761 1.00 0.00 H new ATOM 0 HB3 LEU A 678 5.440 1.685 2.304 1.00 0.00 H new ATOM 0 HG LEU A 678 6.294 4.244 2.300 1.00 0.00 H new ATOM 0 HD11 LEU A 678 7.703 4.623 0.322 1.00 0.00 H new ATOM 0 HD12 LEU A 678 8.556 3.675 1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 678 7.896 2.865 0.124 1.00 0.00 H new ATOM 0 HD21 LEU A 678 5.243 4.433 0.080 1.00 0.00 H new ATOM 0 HD22 LEU A 678 5.355 2.669 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 678 4.319 3.355 1.152 1.00 0.00 H new ATOM 434 N LYS A 679 7.226 4.399 4.636 1.00 0.00 N ATOM 435 CA LYS A 679 7.963 5.626 4.925 1.00 0.00 C ATOM 436 C LYS A 679 9.268 5.325 5.663 1.00 0.00 C ATOM 437 O LYS A 679 9.316 5.340 6.894 1.00 0.00 O ATOM 438 CB LYS A 679 7.101 6.582 5.753 1.00 0.00 C ATOM 439 CG LYS A 679 6.564 7.759 4.957 1.00 0.00 C ATOM 440 CD LYS A 679 7.619 8.840 4.784 1.00 0.00 C ATOM 441 CE LYS A 679 7.000 10.159 4.352 1.00 0.00 C ATOM 442 NZ LYS A 679 6.807 11.086 5.502 1.00 0.00 N ATOM 0 H LYS A 679 6.254 4.407 4.944 1.00 0.00 H new ATOM 0 HA LYS A 679 8.210 6.101 3.975 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.263 6.028 6.177 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.690 6.958 6.589 1.00 0.00 H new ATOM 0 HG2 LYS A 679 6.229 7.416 3.978 1.00 0.00 H new ATOM 0 HG3 LYS A 679 5.694 8.176 5.464 1.00 0.00 H new ATOM 0 HD2 LYS A 679 8.156 8.979 5.722 1.00 0.00 H new ATOM 0 HD3 LYS A 679 8.351 8.520 4.042 1.00 0.00 H new ATOM 0 HE2 LYS A 679 7.639 10.633 3.607 1.00 0.00 H new ATOM 0 HE3 LYS A 679 6.039 9.969 3.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 6.383 11.974 5.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 6.177 10.645 6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 7.727 11.288 5.943 1.00 0.00 H new