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 Set 1.1: A 661 TYR OH : rot 42:sc= 1.02! USER MOD Set 1.2: A 662 TYR OH : rot 180:sc= 0.327 USER MOD Single : A 654 TYR OH : rot 102:sc= 0.825 USER MOD Single : A 655 SER OG : rot -65:sc= -4.58! USER MOD Single : A 657 GLN : amide:sc= -0.0183 X(o=-0.018,f=-0.33!) USER MOD Single : A 664 SER OG : rot 180:sc= 0 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 50:sc= -1.34 USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.677 -1.870 1.502 1.00 0.00 N ATOM 32 CA TYR A 654 8.944 -2.878 2.262 1.00 0.00 C ATOM 33 C TYR A 654 7.471 -2.529 2.336 1.00 0.00 C ATOM 34 O TYR A 654 6.615 -3.307 1.916 1.00 0.00 O ATOM 35 CB TYR A 654 9.517 -3.008 3.675 1.00 0.00 C ATOM 36 CG TYR A 654 9.936 -1.682 4.267 1.00 0.00 C ATOM 37 CD1 TYR A 654 11.083 -1.044 3.821 1.00 0.00 C ATOM 38 CD2 TYR A 654 9.180 -1.060 5.254 1.00 0.00 C ATOM 39 CE1 TYR A 654 11.470 0.175 4.344 1.00 0.00 C ATOM 40 CE2 TYR A 654 9.556 0.154 5.778 1.00 0.00 C ATOM 41 CZ TYR A 654 10.702 0.770 5.323 1.00 0.00 C ATOM 42 OH TYR A 654 11.081 1.984 5.847 1.00 0.00 O ATOM 0 HA TYR A 654 9.053 -3.832 1.747 1.00 0.00 H new ATOM 0 HB2 TYR A 654 8.771 -3.469 4.322 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.377 -3.677 3.652 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.684 -1.507 3.052 1.00 0.00 H new ATOM 0 HD2 TYR A 654 8.282 -1.539 5.615 1.00 0.00 H new ATOM 0 HE1 TYR A 654 12.368 0.659 3.989 1.00 0.00 H new ATOM 0 HE2 TYR A 654 8.956 0.623 6.543 1.00 0.00 H new ATOM 0 HH TYR A 654 10.536 2.696 5.451 1.00 0.00 H new ATOM 52 N SER A 655 7.180 -1.345 2.850 1.00 0.00 N ATOM 53 CA SER A 655 5.805 -0.888 2.949 1.00 0.00 C ATOM 54 C SER A 655 5.375 -0.240 1.645 1.00 0.00 C ATOM 55 O SER A 655 4.405 0.516 1.594 1.00 0.00 O ATOM 56 CB SER A 655 5.636 0.086 4.115 1.00 0.00 C ATOM 57 OG SER A 655 6.874 0.327 4.760 1.00 0.00 O ATOM 0 H SER A 655 7.874 -0.686 3.203 1.00 0.00 H new ATOM 0 HA SER A 655 5.168 -1.752 3.138 1.00 0.00 H new ATOM 0 HB2 SER A 655 5.223 1.027 3.751 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.922 -0.320 4.831 1.00 0.00 H new ATOM 0 HG SER A 655 7.197 -0.503 5.169 1.00 0.00 H new ATOM 63 N ALA A 656 6.099 -0.573 0.590 1.00 0.00 N ATOM 64 CA ALA A 656 5.816 -0.076 -0.736 1.00 0.00 C ATOM 65 C ALA A 656 5.392 -1.228 -1.615 1.00 0.00 C ATOM 66 O ALA A 656 4.511 -1.088 -2.464 1.00 0.00 O ATOM 67 CB ALA A 656 7.034 0.601 -1.335 1.00 0.00 C ATOM 0 H ALA A 656 6.903 -1.199 0.635 1.00 0.00 H new ATOM 0 HA ALA A 656 5.015 0.661 -0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.793 0.966 -2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.332 1.439 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.854 -0.115 -1.398 1.00 0.00 H new ATOM 73 N GLN A 657 6.030 -2.376 -1.407 1.00 0.00 N ATOM 74 CA GLN A 657 5.707 -3.545 -2.193 1.00 0.00 C ATOM 75 C GLN A 657 4.295 -4.017 -1.875 1.00 0.00 C ATOM 76 O GLN A 657 3.630 -4.621 -2.716 1.00 0.00 O ATOM 77 CB GLN A 657 6.719 -4.668 -1.950 1.00 0.00 C ATOM 78 CG GLN A 657 7.257 -5.285 -3.230 1.00 0.00 C ATOM 79 CD GLN A 657 8.026 -6.569 -2.979 1.00 0.00 C ATOM 80 OE1 GLN A 657 7.820 -7.242 -1.969 1.00 0.00 O ATOM 81 NE2 GLN A 657 8.917 -6.915 -3.901 1.00 0.00 N ATOM 0 H GLN A 657 6.762 -2.514 -0.710 1.00 0.00 H new ATOM 0 HA GLN A 657 5.757 -3.274 -3.247 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.552 -4.276 -1.367 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.249 -5.447 -1.350 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.428 -5.489 -3.908 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.908 -4.567 -3.730 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.055 -6.327 -4.723 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.463 -7.769 -3.787 1.00 0.00 H new ATOM 90 N TRP A 658 3.827 -3.717 -0.665 1.00 0.00 N ATOM 91 CA TRP A 658 2.481 -4.092 -0.272 1.00 0.00 C ATOM 92 C TRP A 658 1.526 -2.968 -0.625 1.00 0.00 C ATOM 93 O TRP A 658 0.366 -3.195 -0.954 1.00 0.00 O ATOM 94 CB TRP A 658 2.399 -4.403 1.225 1.00 0.00 C ATOM 95 CG TRP A 658 2.826 -5.793 1.564 1.00 0.00 C ATOM 96 CD1 TRP A 658 2.071 -6.787 2.117 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.125 -6.337 1.369 1.00 0.00 C ATOM 98 NE1 TRP A 658 2.833 -7.921 2.277 1.00 0.00 N ATOM 99 CE2 TRP A 658 4.101 -7.667 1.823 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.306 -5.817 0.851 1.00 0.00 C ATOM 101 CZ2 TRP A 658 5.225 -8.487 1.772 1.00 0.00 C ATOM 102 CZ3 TRP A 658 6.424 -6.628 0.800 1.00 0.00 C ATOM 103 CH2 TRP A 658 6.377 -7.952 1.258 1.00 0.00 C ATOM 0 H TRP A 658 4.358 -3.220 0.050 1.00 0.00 H new ATOM 0 HA TRP A 658 2.203 -4.998 -0.811 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.023 -3.695 1.771 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.374 -4.252 1.565 1.00 0.00 H new ATOM 0 HD1 TRP A 658 1.030 -6.696 2.389 1.00 0.00 H new ATOM 0 HE1 TRP A 658 2.508 -8.805 2.669 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.349 -4.798 0.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 5.190 -9.507 2.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 7.348 -6.236 0.401 1.00 0.00 H new ATOM 0 HH2 TRP A 658 7.266 -8.562 1.205 1.00 0.00 H new ATOM 114 N ALA A 659 2.033 -1.744 -0.570 1.00 0.00 N ATOM 115 CA ALA A 659 1.231 -0.584 -0.900 1.00 0.00 C ATOM 116 C ALA A 659 1.149 -0.393 -2.410 1.00 0.00 C ATOM 117 O ALA A 659 0.417 0.472 -2.888 1.00 0.00 O ATOM 118 CB ALA A 659 1.796 0.665 -0.232 1.00 0.00 C ATOM 0 H ALA A 659 2.994 -1.533 -0.300 1.00 0.00 H new ATOM 0 HA ALA A 659 0.222 -0.750 -0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 659 1.180 1.526 -0.491 1.00 0.00 H new ATOM 0 HB2 ALA A 659 1.795 0.531 0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.817 0.832 -0.576 1.00 0.00 H new ATOM 124 N GLU A 660 1.904 -1.198 -3.165 1.00 0.00 N ATOM 125 CA GLU A 660 1.892 -1.083 -4.616 1.00 0.00 C ATOM 126 C GLU A 660 0.899 -2.048 -5.246 1.00 0.00 C ATOM 127 O GLU A 660 0.236 -1.709 -6.227 1.00 0.00 O ATOM 128 CB GLU A 660 3.295 -1.303 -5.192 1.00 0.00 C ATOM 129 CG GLU A 660 3.757 -2.750 -5.160 1.00 0.00 C ATOM 130 CD GLU A 660 3.546 -3.460 -6.483 1.00 0.00 C ATOM 131 OE1 GLU A 660 2.376 -3.707 -6.845 1.00 0.00 O ATOM 132 OE2 GLU A 660 4.550 -3.768 -7.159 1.00 0.00 O ATOM 0 H GLU A 660 2.520 -1.923 -2.797 1.00 0.00 H new ATOM 0 HA GLU A 660 1.572 -0.070 -4.860 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.313 -0.950 -6.223 1.00 0.00 H new ATOM 0 HB3 GLU A 660 4.005 -0.693 -4.634 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.815 -2.784 -4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 660 3.218 -3.282 -4.376 1.00 0.00 H new ATOM 139 N TYR A 661 0.786 -3.241 -4.684 1.00 0.00 N ATOM 140 CA TYR A 661 -0.147 -4.222 -5.211 1.00 0.00 C ATOM 141 C TYR A 661 -1.565 -3.920 -4.733 1.00 0.00 C ATOM 142 O TYR A 661 -2.539 -4.394 -5.318 1.00 0.00 O ATOM 143 CB TYR A 661 0.284 -5.642 -4.827 1.00 0.00 C ATOM 144 CG TYR A 661 -0.142 -6.071 -3.442 1.00 0.00 C ATOM 145 CD1 TYR A 661 0.385 -5.465 -2.309 1.00 0.00 C ATOM 146 CD2 TYR A 661 -1.071 -7.090 -3.273 1.00 0.00 C ATOM 147 CE1 TYR A 661 -0.008 -5.867 -1.043 1.00 0.00 C ATOM 148 CE2 TYR A 661 -1.465 -7.495 -2.013 1.00 0.00 C ATOM 149 CZ TYR A 661 -0.931 -6.880 -0.903 1.00 0.00 C ATOM 150 OH TYR A 661 -1.319 -7.283 0.355 1.00 0.00 O ATOM 0 H TYR A 661 1.322 -3.550 -3.873 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.141 -4.159 -6.299 1.00 0.00 H new ATOM 0 HB2 TYR A 661 -0.128 -6.342 -5.554 1.00 0.00 H new ATOM 0 HB3 TYR A 661 1.370 -5.711 -4.898 1.00 0.00 H new ATOM 0 HD1 TYR A 661 1.109 -4.671 -2.416 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -1.492 -7.574 -4.142 1.00 0.00 H new ATOM 0 HE1 TYR A 661 0.408 -5.388 -0.169 1.00 0.00 H new ATOM 0 HE2 TYR A 661 -2.188 -8.289 -1.899 1.00 0.00 H new ATOM 0 HH TYR A 661 -1.451 -6.496 0.924 1.00 0.00 H new ATOM 160 N TYR A 662 -1.678 -3.103 -3.686 1.00 0.00 N ATOM 161 CA TYR A 662 -2.982 -2.721 -3.169 1.00 0.00 C ATOM 162 C TYR A 662 -3.647 -1.734 -4.118 1.00 0.00 C ATOM 163 O TYR A 662 -4.873 -1.675 -4.214 1.00 0.00 O ATOM 164 CB TYR A 662 -2.850 -2.088 -1.787 1.00 0.00 C ATOM 165 CG TYR A 662 -2.650 -3.080 -0.665 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.280 -4.319 -0.671 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.827 -2.769 0.404 1.00 0.00 C ATOM 168 CE1 TYR A 662 -3.091 -5.217 0.362 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.631 -3.659 1.438 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.264 -4.883 1.414 1.00 0.00 C ATOM 171 OH TYR A 662 -2.073 -5.775 2.445 1.00 0.00 O ATOM 0 H TYR A 662 -0.886 -2.698 -3.186 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.595 -3.619 -3.087 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.009 -1.394 -1.797 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.745 -1.501 -1.582 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -3.926 -4.584 -1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.329 -1.811 0.428 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.588 -6.176 0.346 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -0.985 -3.398 2.263 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.462 -5.386 3.105 1.00 0.00 H new ATOM 181 N ARG A 663 -2.824 -0.955 -4.819 1.00 0.00 N ATOM 182 CA ARG A 663 -3.328 0.033 -5.763 1.00 0.00 C ATOM 183 C ARG A 663 -3.957 -0.633 -6.984 1.00 0.00 C ATOM 184 O ARG A 663 -4.582 0.037 -7.806 1.00 0.00 O ATOM 185 CB ARG A 663 -2.203 0.969 -6.216 1.00 0.00 C ATOM 186 CG ARG A 663 -1.271 1.404 -5.098 1.00 0.00 C ATOM 187 CD ARG A 663 -2.012 2.176 -4.019 1.00 0.00 C ATOM 188 NE ARG A 663 -1.699 3.604 -4.059 1.00 0.00 N ATOM 189 CZ ARG A 663 -0.537 4.119 -3.666 1.00 0.00 C ATOM 190 NH1 ARG A 663 0.425 3.329 -3.203 1.00 0.00 N ATOM 191 NH2 ARG A 663 -0.334 5.427 -3.737 1.00 0.00 N ATOM 0 H ARG A 663 -1.807 -0.991 -4.749 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.096 0.612 -5.249 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.618 0.470 -6.989 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.644 1.855 -6.673 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.796 0.527 -4.658 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.475 2.025 -5.508 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.086 2.036 -4.145 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.750 1.774 -3.040 1.00 0.00 H new ATOM 0 HE ARG A 663 -2.413 4.243 -4.409 1.00 0.00 H new ATOM 0 HH11 ARG A 663 0.275 2.322 -3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 663 1.314 3.730 -2.903 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -1.069 6.039 -4.093 1.00 0.00 H new ATOM 0 HH22 ARG A 663 0.557 5.822 -3.436 1.00 0.00 H new ATOM 205 N SER A 664 -3.780 -1.948 -7.117 1.00 0.00 N ATOM 206 CA SER A 664 -4.331 -2.664 -8.261 1.00 0.00 C ATOM 207 C SER A 664 -5.373 -3.698 -7.850 1.00 0.00 C ATOM 208 O SER A 664 -6.233 -4.068 -8.649 1.00 0.00 O ATOM 209 CB SER A 664 -3.212 -3.336 -9.058 1.00 0.00 C ATOM 210 OG SER A 664 -3.650 -3.680 -10.362 1.00 0.00 O ATOM 0 H SER A 664 -3.266 -2.530 -6.455 1.00 0.00 H new ATOM 0 HA SER A 664 -4.832 -1.927 -8.888 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.355 -2.666 -9.124 1.00 0.00 H new ATOM 0 HB3 SER A 664 -2.877 -4.232 -8.535 1.00 0.00 H new ATOM 0 HG SER A 664 -2.916 -4.107 -10.852 1.00 0.00 H new ATOM 216 N VAL A 665 -5.308 -4.156 -6.609 1.00 0.00 N ATOM 217 CA VAL A 665 -6.266 -5.136 -6.118 1.00 0.00 C ATOM 218 C VAL A 665 -7.419 -4.440 -5.409 1.00 0.00 C ATOM 219 O VAL A 665 -7.965 -4.953 -4.432 1.00 0.00 O ATOM 220 CB VAL A 665 -5.608 -6.144 -5.154 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.542 -6.953 -5.876 1.00 0.00 C ATOM 222 CG2 VAL A 665 -5.021 -5.427 -3.945 1.00 0.00 C ATOM 0 H VAL A 665 -4.607 -3.867 -5.927 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.641 -5.683 -6.983 1.00 0.00 H new ATOM 0 HB VAL A 665 -6.375 -6.832 -4.798 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -4.088 -7.659 -5.181 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -4.997 -7.499 -6.702 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.776 -6.282 -6.263 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.562 -6.156 -3.277 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.267 -4.713 -4.276 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -5.814 -4.899 -3.415 1.00 0.00 H new ATOM 232 N GLY A 666 -7.775 -3.255 -5.901 1.00 0.00 N ATOM 233 CA GLY A 666 -8.850 -2.493 -5.297 1.00 0.00 C ATOM 234 C GLY A 666 -8.606 -2.257 -3.828 1.00 0.00 C ATOM 235 O GLY A 666 -9.547 -2.133 -3.044 1.00 0.00 O ATOM 0 H GLY A 666 -7.336 -2.811 -6.708 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.950 -1.536 -5.808 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.792 -3.025 -5.429 1.00 0.00 H new ATOM 239 N LYS A 667 -7.335 -2.194 -3.454 1.00 0.00 N ATOM 240 CA LYS A 667 -6.969 -1.968 -2.065 1.00 0.00 C ATOM 241 C LYS A 667 -6.159 -0.690 -1.911 1.00 0.00 C ATOM 242 O LYS A 667 -5.502 -0.472 -0.894 1.00 0.00 O ATOM 243 CB LYS A 667 -6.191 -3.163 -1.511 1.00 0.00 C ATOM 244 CG LYS A 667 -6.575 -3.530 -0.086 1.00 0.00 C ATOM 245 CD LYS A 667 -7.673 -4.586 -0.057 1.00 0.00 C ATOM 246 CE LYS A 667 -7.214 -5.856 0.645 1.00 0.00 C ATOM 247 NZ LYS A 667 -7.292 -7.043 -0.251 1.00 0.00 N ATOM 0 H LYS A 667 -6.545 -2.296 -4.091 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.889 -1.856 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -6.357 -4.025 -2.157 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.125 -2.939 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -5.698 -3.901 0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -6.913 -2.638 0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -8.550 -4.185 0.452 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -7.977 -4.823 -1.077 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -6.188 -5.729 0.992 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -7.830 -6.026 1.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -6.971 -7.888 0.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -8.275 -7.179 -0.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -6.684 -6.892 -1.081 1.00 0.00 H new ATOM 261 N ILE A 668 -6.231 0.160 -2.924 1.00 0.00 N ATOM 262 CA ILE A 668 -5.523 1.434 -2.913 1.00 0.00 C ATOM 263 C ILE A 668 -5.793 2.188 -1.615 1.00 0.00 C ATOM 264 O ILE A 668 -4.944 2.939 -1.135 1.00 0.00 O ATOM 265 CB ILE A 668 -5.938 2.316 -4.112 1.00 0.00 C ATOM 266 CG1 ILE A 668 -5.311 3.712 -4.007 1.00 0.00 C ATOM 267 CG2 ILE A 668 -7.455 2.413 -4.199 1.00 0.00 C ATOM 268 CD1 ILE A 668 -5.727 4.649 -5.120 1.00 0.00 C ATOM 0 H ILE A 668 -6.776 -0.010 -3.770 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.458 1.215 -2.990 1.00 0.00 H new ATOM 0 HB ILE A 668 -5.568 1.849 -5.025 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.587 4.154 -3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -4.225 3.615 -4.012 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -7.732 3.038 -5.048 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.876 1.416 -4.329 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -7.845 2.855 -3.282 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -5.245 5.617 -4.980 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -5.427 4.229 -6.080 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -6.809 4.777 -5.102 1.00 0.00 H new ATOM 280 N GLU A 669 -6.976 1.979 -1.052 1.00 0.00 N ATOM 281 CA GLU A 669 -7.346 2.638 0.193 1.00 0.00 C ATOM 282 C GLU A 669 -6.527 2.088 1.352 1.00 0.00 C ATOM 283 O GLU A 669 -5.767 2.819 1.986 1.00 0.00 O ATOM 284 CB GLU A 669 -8.840 2.468 0.468 1.00 0.00 C ATOM 285 CG GLU A 669 -9.316 3.193 1.716 1.00 0.00 C ATOM 286 CD GLU A 669 -9.552 2.254 2.883 1.00 0.00 C ATOM 287 OE1 GLU A 669 -8.819 1.249 2.993 1.00 0.00 O ATOM 288 OE2 GLU A 669 -10.470 2.523 3.686 1.00 0.00 O ATOM 0 H GLU A 669 -7.692 1.362 -1.435 1.00 0.00 H new ATOM 0 HA GLU A 669 -7.133 3.702 0.093 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.403 2.833 -0.391 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.064 1.406 0.567 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -8.577 3.942 2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -10.240 3.727 1.491 1.00 0.00 H new ATOM 295 N GLU A 670 -6.668 0.794 1.615 1.00 0.00 N ATOM 296 CA GLU A 670 -5.917 0.159 2.688 1.00 0.00 C ATOM 297 C GLU A 670 -4.423 0.332 2.455 1.00 0.00 C ATOM 298 O GLU A 670 -3.631 0.308 3.397 1.00 0.00 O ATOM 299 CB GLU A 670 -6.269 -1.327 2.788 1.00 0.00 C ATOM 300 CG GLU A 670 -7.761 -1.593 2.880 1.00 0.00 C ATOM 301 CD GLU A 670 -8.078 -3.055 3.131 1.00 0.00 C ATOM 302 OE1 GLU A 670 -7.238 -3.747 3.745 1.00 0.00 O ATOM 303 OE2 GLU A 670 -9.165 -3.508 2.715 1.00 0.00 O ATOM 0 H GLU A 670 -7.291 0.169 1.103 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.186 0.639 3.629 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -5.869 -1.846 1.917 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.778 -1.750 3.665 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -8.185 -0.990 3.683 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.241 -1.275 1.955 1.00 0.00 H new ATOM 310 N ALA A 671 -4.041 0.526 1.195 1.00 0.00 N ATOM 311 CA ALA A 671 -2.644 0.725 0.855 1.00 0.00 C ATOM 312 C ALA A 671 -2.121 1.990 1.525 1.00 0.00 C ATOM 313 O ALA A 671 -0.936 2.090 1.842 1.00 0.00 O ATOM 314 CB ALA A 671 -2.468 0.809 -0.654 1.00 0.00 C ATOM 0 H ALA A 671 -4.679 0.549 0.400 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.070 -0.128 1.217 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.414 0.958 -0.890 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.815 -0.117 -1.113 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.049 1.646 -1.042 1.00 0.00 H new ATOM 320 N GLU A 672 -3.017 2.956 1.746 1.00 0.00 N ATOM 321 CA GLU A 672 -2.639 4.212 2.389 1.00 0.00 C ATOM 322 C GLU A 672 -1.890 3.944 3.686 1.00 0.00 C ATOM 323 O GLU A 672 -0.806 4.482 3.913 1.00 0.00 O ATOM 324 CB GLU A 672 -3.875 5.070 2.666 1.00 0.00 C ATOM 325 CG GLU A 672 -4.388 5.811 1.441 1.00 0.00 C ATOM 326 CD GLU A 672 -5.807 6.314 1.617 1.00 0.00 C ATOM 327 OE1 GLU A 672 -5.987 7.377 2.248 1.00 0.00 O ATOM 328 OE2 GLU A 672 -6.739 5.645 1.123 1.00 0.00 O ATOM 0 H GLU A 672 -4.002 2.891 1.490 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.982 4.756 1.710 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.670 4.433 3.054 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.637 5.794 3.445 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -3.731 6.655 1.229 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -4.346 5.149 0.576 1.00 0.00 H new ATOM 335 N ALA A 673 -2.463 3.088 4.525 1.00 0.00 N ATOM 336 CA ALA A 673 -1.831 2.726 5.790 1.00 0.00 C ATOM 337 C ALA A 673 -0.440 2.183 5.533 1.00 0.00 C ATOM 338 O ALA A 673 0.568 2.768 5.926 1.00 0.00 O ATOM 339 CB ALA A 673 -2.650 1.664 6.503 1.00 0.00 C ATOM 0 H ALA A 673 -3.360 2.633 4.354 1.00 0.00 H new ATOM 0 HA ALA A 673 -1.771 3.618 6.414 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.167 1.404 7.445 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -3.650 2.049 6.702 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -2.721 0.776 5.874 1.00 0.00 H new ATOM 345 N ILE A 674 -0.422 1.049 4.857 1.00 0.00 N ATOM 346 CA ILE A 674 0.809 0.362 4.503 1.00 0.00 C ATOM 347 C ILE A 674 1.795 1.324 3.835 1.00 0.00 C ATOM 348 O ILE A 674 3.009 1.152 3.931 1.00 0.00 O ATOM 349 CB ILE A 674 0.516 -0.866 3.589 1.00 0.00 C ATOM 350 CG1 ILE A 674 1.407 -0.889 2.349 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.943 -0.900 3.166 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.742 -1.526 2.604 1.00 0.00 C ATOM 0 H ILE A 674 -1.266 0.575 4.536 1.00 0.00 H new ATOM 0 HA ILE A 674 1.269 -0.006 5.420 1.00 0.00 H new ATOM 0 HB ILE A 674 0.739 -1.752 4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 674 0.898 -1.430 1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.558 0.131 1.996 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -1.117 -1.767 2.529 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.577 -0.966 4.050 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -1.183 0.009 2.614 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.332 -1.514 1.687 1.00 0.00 H new ATOM 0 HD12 ILE A 674 3.268 -0.971 3.381 1.00 0.00 H new ATOM 0 HD13 ILE A 674 2.597 -2.556 2.929 1.00 0.00 H new ATOM 364 N GLU A 675 1.266 2.341 3.161 1.00 0.00 N ATOM 365 CA GLU A 675 2.110 3.323 2.492 1.00 0.00 C ATOM 366 C GLU A 675 2.805 4.215 3.514 1.00 0.00 C ATOM 367 O GLU A 675 3.870 4.772 3.244 1.00 0.00 O ATOM 368 CB GLU A 675 1.282 4.170 1.523 1.00 0.00 C ATOM 369 CG GLU A 675 1.484 3.796 0.064 1.00 0.00 C ATOM 370 CD GLU A 675 1.748 5.003 -0.816 1.00 0.00 C ATOM 371 OE1 GLU A 675 1.256 6.100 -0.483 1.00 0.00 O ATOM 372 OE2 GLU A 675 2.450 4.849 -1.838 1.00 0.00 O ATOM 0 H GLU A 675 0.264 2.505 3.064 1.00 0.00 H new ATOM 0 HA GLU A 675 2.872 2.790 1.923 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.226 4.066 1.773 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.540 5.220 1.659 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.321 3.102 -0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 675 0.599 3.273 -0.299 1.00 0.00 H new ATOM 379 N LYS A 676 2.203 4.340 4.691 1.00 0.00 N ATOM 380 CA LYS A 676 2.772 5.155 5.754 1.00 0.00 C ATOM 381 C LYS A 676 3.856 4.392 6.501 1.00 0.00 C ATOM 382 O LYS A 676 4.657 4.991 7.218 1.00 0.00 O ATOM 383 CB LYS A 676 1.683 5.613 6.725 1.00 0.00 C ATOM 384 CG LYS A 676 0.869 6.791 6.213 1.00 0.00 C ATOM 385 CD LYS A 676 0.567 7.786 7.324 1.00 0.00 C ATOM 386 CE LYS A 676 -0.801 8.427 7.145 1.00 0.00 C ATOM 387 NZ LYS A 676 -1.725 8.086 8.260 1.00 0.00 N ATOM 0 H LYS A 676 1.321 3.887 4.932 1.00 0.00 H new ATOM 0 HA LYS A 676 3.223 6.036 5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 676 1.012 4.778 6.926 1.00 0.00 H new ATOM 0 HB3 LYS A 676 2.145 5.886 7.674 1.00 0.00 H new ATOM 0 HG2 LYS A 676 1.415 7.292 5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.065 6.430 5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.609 7.279 8.288 1.00 0.00 H new ATOM 0 HD3 LYS A 676 1.334 8.561 7.338 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -0.689 9.510 7.085 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -1.235 8.098 6.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.646 8.542 8.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.852 7.055 8.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -1.324 8.422 9.159 1.00 0.00 H new ATOM 401 N THR A 677 3.907 3.076 6.311 1.00 0.00 N ATOM 402 CA THR A 677 4.936 2.283 6.961 1.00 0.00 C ATOM 403 C THR A 677 6.251 2.490 6.230 1.00 0.00 C ATOM 404 O THR A 677 7.324 2.373 6.814 1.00 0.00 O ATOM 405 CB THR A 677 4.570 0.798 7.001 1.00 0.00 C ATOM 406 OG1 THR A 677 3.443 0.532 6.186 1.00 0.00 O ATOM 407 CG2 THR A 677 4.253 0.300 8.394 1.00 0.00 C ATOM 0 H THR A 677 3.261 2.549 5.724 1.00 0.00 H new ATOM 0 HA THR A 677 5.030 2.614 7.995 1.00 0.00 H new ATOM 0 HB THR A 677 5.453 0.275 6.633 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.578 0.931 5.301 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.002 -0.760 8.353 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.121 0.442 9.038 1.00 0.00 H new ATOM 0 HG23 THR A 677 3.408 0.858 8.796 1.00 0.00 H new ATOM 415 N LEU A 678 6.156 2.824 4.941 1.00 0.00 N ATOM 416 CA LEU A 678 7.338 3.077 4.129 1.00 0.00 C ATOM 417 C LEU A 678 8.243 4.086 4.826 1.00 0.00 C ATOM 418 O LEU A 678 9.463 4.056 4.669 1.00 0.00 O ATOM 419 CB LEU A 678 6.930 3.601 2.751 1.00 0.00 C ATOM 420 CG LEU A 678 7.964 3.391 1.645 1.00 0.00 C ATOM 421 CD1 LEU A 678 8.364 1.925 1.561 1.00 0.00 C ATOM 422 CD2 LEU A 678 7.419 3.875 0.311 1.00 0.00 C ATOM 0 H LEU A 678 5.272 2.924 4.442 1.00 0.00 H new ATOM 0 HA LEU A 678 7.883 2.142 4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 678 6.001 3.115 2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.720 4.667 2.833 1.00 0.00 H new ATOM 0 HG LEU A 678 8.852 3.975 1.886 1.00 0.00 H new ATOM 0 HD11 LEU A 678 9.101 1.794 0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 678 8.794 1.610 2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 678 7.484 1.320 1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.167 3.719 -0.466 1.00 0.00 H new ATOM 0 HD22 LEU A 678 6.516 3.317 0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.182 4.937 0.378 1.00 0.00 H new ATOM 434 N LYS A 679 7.630 4.975 5.607 1.00 0.00 N ATOM 435 CA LYS A 679 8.379 5.989 6.340 1.00 0.00 C ATOM 436 C LYS A 679 9.234 5.363 7.448 1.00 0.00 C ATOM 437 O LYS A 679 10.038 6.051 8.079 1.00 0.00 O ATOM 438 CB LYS A 679 7.421 7.017 6.943 1.00 0.00 C ATOM 439 CG LYS A 679 8.116 8.263 7.469 1.00 0.00 C ATOM 440 CD LYS A 679 7.136 9.201 8.156 1.00 0.00 C ATOM 441 CE LYS A 679 7.745 9.835 9.398 1.00 0.00 C ATOM 442 NZ LYS A 679 7.585 11.315 9.400 1.00 0.00 N ATOM 0 H LYS A 679 6.620 5.012 5.747 1.00 0.00 H new ATOM 0 HA LYS A 679 9.047 6.484 5.635 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.693 7.310 6.187 1.00 0.00 H new ATOM 0 HB3 LYS A 679 6.866 6.550 7.757 1.00 0.00 H new ATOM 0 HG2 LYS A 679 8.899 7.975 8.171 1.00 0.00 H new ATOM 0 HG3 LYS A 679 8.603 8.784 6.645 1.00 0.00 H new ATOM 0 HD2 LYS A 679 6.831 9.983 7.460 1.00 0.00 H new ATOM 0 HD3 LYS A 679 6.237 8.650 8.432 1.00 0.00 H new ATOM 0 HE2 LYS A 679 7.273 9.417 10.287 1.00 0.00 H new ATOM 0 HE3 LYS A 679 8.804 9.584 9.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 8.013 11.709 10.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 8.057 11.716 8.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 6.573 11.555 9.375 1.00 0.00 H new