USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 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 172:sc= -5.88! USER MOD Single : A 657 GLN : amide:sc= -0.0718 X(o=-0.072,f=-0.075) USER MOD Single : A 661 TYR OH : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot 180:sc= 0 USER MOD Single : A 664 SER OG : rot 1:sc= 0.968 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= -0.28 (180deg=-0.28) USER MOD Single : A 676 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0174) USER MOD Single : A 677 THR OG1 : rot 67:sc= -1.33! USER MOD Single : A 679 LYS NZ :NH3+ 165:sc= -0.222 (180deg=-0.341) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.704 2.940 7.351 1.00 0.00 N ATOM 32 CA TYR A 654 5.144 2.532 6.020 1.00 0.00 C ATOM 33 C TYR A 654 4.001 2.586 5.011 1.00 0.00 C ATOM 34 O TYR A 654 4.235 2.623 3.803 1.00 0.00 O ATOM 35 CB TYR A 654 5.738 1.120 6.063 1.00 0.00 C ATOM 36 CG TYR A 654 4.734 0.028 6.380 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.608 0.282 7.159 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.915 -1.267 5.902 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.703 -0.706 7.450 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.006 -2.267 6.191 1.00 0.00 C ATOM 41 CZ TYR A 654 2.901 -1.982 6.966 1.00 0.00 C ATOM 42 OH TYR A 654 1.993 -2.973 7.258 1.00 0.00 O ATOM 0 HA TYR A 654 5.912 3.235 5.698 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.200 0.904 5.100 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.532 1.095 6.810 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.444 1.278 7.542 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.780 -1.494 5.296 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.837 -0.485 8.057 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.160 -3.267 5.812 1.00 0.00 H new ATOM 0 HH TYR A 654 2.279 -3.812 6.840 1.00 0.00 H new ATOM 52 N SER A 655 2.766 2.598 5.509 1.00 0.00 N ATOM 53 CA SER A 655 1.586 2.649 4.653 1.00 0.00 C ATOM 54 C SER A 655 1.744 3.687 3.547 1.00 0.00 C ATOM 55 O SER A 655 1.161 3.551 2.476 1.00 0.00 O ATOM 56 CB SER A 655 0.351 2.957 5.499 1.00 0.00 C ATOM 57 OG SER A 655 -0.475 3.922 4.871 1.00 0.00 O ATOM 0 H SER A 655 2.558 2.573 6.507 1.00 0.00 H new ATOM 0 HA SER A 655 1.466 1.676 4.176 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.217 2.041 5.664 1.00 0.00 H new ATOM 0 HB3 SER A 655 0.660 3.322 6.479 1.00 0.00 H new ATOM 0 HG SER A 655 -1.315 4.006 5.368 1.00 0.00 H new ATOM 63 N ALA A 656 2.531 4.722 3.802 1.00 0.00 N ATOM 64 CA ALA A 656 2.742 5.759 2.805 1.00 0.00 C ATOM 65 C ALA A 656 3.433 5.191 1.586 1.00 0.00 C ATOM 66 O ALA A 656 2.854 5.122 0.502 1.00 0.00 O ATOM 67 CB ALA A 656 3.562 6.903 3.376 1.00 0.00 C ATOM 0 H ALA A 656 3.029 4.865 4.681 1.00 0.00 H new ATOM 0 HA ALA A 656 1.765 6.144 2.512 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.706 7.665 2.610 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.037 7.338 4.227 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.532 6.528 3.701 1.00 0.00 H new ATOM 73 N GLN A 657 4.674 4.779 1.774 1.00 0.00 N ATOM 74 CA GLN A 657 5.439 4.209 0.685 1.00 0.00 C ATOM 75 C GLN A 657 4.895 2.835 0.319 1.00 0.00 C ATOM 76 O GLN A 657 5.181 2.310 -0.755 1.00 0.00 O ATOM 77 CB GLN A 657 6.920 4.115 1.058 1.00 0.00 C ATOM 78 CG GLN A 657 7.800 3.588 -0.064 1.00 0.00 C ATOM 79 CD GLN A 657 9.219 3.308 0.391 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.808 4.087 1.140 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.776 2.191 -0.063 1.00 0.00 N ATOM 0 H GLN A 657 5.169 4.829 2.665 1.00 0.00 H new ATOM 0 HA GLN A 657 5.345 4.863 -0.182 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.275 5.103 1.353 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.026 3.466 1.927 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.363 2.673 -0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.820 4.314 -0.877 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.250 1.574 -0.682 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.729 1.950 0.208 1.00 0.00 H new ATOM 90 N TRP A 658 4.095 2.257 1.214 1.00 0.00 N ATOM 91 CA TRP A 658 3.501 0.954 0.963 1.00 0.00 C ATOM 92 C TRP A 658 2.231 1.119 0.153 1.00 0.00 C ATOM 93 O TRP A 658 1.925 0.299 -0.710 1.00 0.00 O ATOM 94 CB TRP A 658 3.201 0.223 2.273 1.00 0.00 C ATOM 95 CG TRP A 658 4.197 -0.848 2.596 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.942 -2.052 3.186 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.606 -0.812 2.343 1.00 0.00 C ATOM 98 NE1 TRP A 658 5.109 -2.766 3.318 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.142 -2.026 2.807 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.467 0.128 1.770 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.499 -2.323 2.715 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.813 -0.168 1.680 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.318 -1.385 2.150 1.00 0.00 C ATOM 0 H TRP A 658 3.847 2.671 2.113 1.00 0.00 H new ATOM 0 HA TRP A 658 4.214 0.353 0.399 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.179 0.947 3.088 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.207 -0.221 2.214 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.967 -2.393 3.502 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.192 -3.696 3.730 1.00 0.00 H new ATOM 0 HE3 TRP A 658 6.086 1.070 1.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.891 -3.262 3.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.487 0.552 1.240 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.375 -1.588 2.065 1.00 0.00 H new ATOM 114 N ALA A 659 1.503 2.198 0.418 1.00 0.00 N ATOM 115 CA ALA A 659 0.284 2.464 -0.319 1.00 0.00 C ATOM 116 C ALA A 659 0.635 2.858 -1.743 1.00 0.00 C ATOM 117 O ALA A 659 -0.108 2.564 -2.679 1.00 0.00 O ATOM 118 CB ALA A 659 -0.542 3.552 0.357 1.00 0.00 C ATOM 0 H ALA A 659 1.735 2.892 1.129 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.324 1.559 -0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.450 3.730 -0.219 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.808 3.234 1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.041 4.472 0.409 1.00 0.00 H new ATOM 124 N GLU A 660 1.792 3.506 -1.907 1.00 0.00 N ATOM 125 CA GLU A 660 2.250 3.915 -3.229 1.00 0.00 C ATOM 126 C GLU A 660 2.243 2.719 -4.164 1.00 0.00 C ATOM 127 O GLU A 660 1.983 2.843 -5.361 1.00 0.00 O ATOM 128 CB GLU A 660 3.659 4.523 -3.171 1.00 0.00 C ATOM 129 CG GLU A 660 4.784 3.501 -3.258 1.00 0.00 C ATOM 130 CD GLU A 660 6.088 4.012 -2.677 1.00 0.00 C ATOM 131 OE1 GLU A 660 6.123 5.176 -2.224 1.00 0.00 O ATOM 132 OE2 GLU A 660 7.075 3.248 -2.675 1.00 0.00 O ATOM 0 H GLU A 660 2.421 3.755 -1.144 1.00 0.00 H new ATOM 0 HA GLU A 660 1.569 4.680 -3.603 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.768 5.237 -3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.763 5.083 -2.242 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.487 2.595 -2.730 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.939 3.226 -4.301 1.00 0.00 H new ATOM 139 N TYR A 661 2.525 1.555 -3.594 1.00 0.00 N ATOM 140 CA TYR A 661 2.545 0.324 -4.358 1.00 0.00 C ATOM 141 C TYR A 661 1.140 -0.040 -4.790 1.00 0.00 C ATOM 142 O TYR A 661 0.823 -0.075 -5.976 1.00 0.00 O ATOM 143 CB TYR A 661 3.143 -0.801 -3.516 1.00 0.00 C ATOM 144 CG TYR A 661 4.644 -0.734 -3.432 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.401 -0.708 -4.587 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.302 -0.691 -2.209 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.772 -0.638 -4.542 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.682 -0.623 -2.148 1.00 0.00 C ATOM 149 CZ TYR A 661 7.414 -0.596 -3.320 1.00 0.00 C ATOM 150 OH TYR A 661 8.787 -0.522 -3.268 1.00 0.00 O ATOM 0 H TYR A 661 2.743 1.442 -2.604 1.00 0.00 H new ATOM 0 HA TYR A 661 3.161 0.467 -5.246 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.725 -0.757 -2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.850 -1.761 -3.941 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.905 -0.743 -5.545 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.728 -0.711 -1.294 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.345 -0.616 -5.457 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.184 -0.591 -1.192 1.00 0.00 H new ATOM 0 HH TYR A 661 9.078 -0.499 -2.333 1.00 0.00 H new ATOM 160 N TYR A 662 0.299 -0.291 -3.808 1.00 0.00 N ATOM 161 CA TYR A 662 -1.086 -0.645 -4.056 1.00 0.00 C ATOM 162 C TYR A 662 -1.802 0.460 -4.814 1.00 0.00 C ATOM 163 O TYR A 662 -2.852 0.230 -5.409 1.00 0.00 O ATOM 164 CB TYR A 662 -1.767 -0.952 -2.731 1.00 0.00 C ATOM 165 CG TYR A 662 -0.889 -1.801 -1.854 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.614 -3.118 -2.186 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.300 -1.271 -0.723 1.00 0.00 C ATOM 168 CE1 TYR A 662 0.219 -3.887 -1.404 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.537 -2.024 0.065 1.00 0.00 C ATOM 170 CZ TYR A 662 0.797 -3.337 -0.277 1.00 0.00 C ATOM 171 OH TYR A 662 1.634 -4.097 0.507 1.00 0.00 O ATOM 0 H TYR A 662 0.553 -0.256 -2.821 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.127 -1.535 -4.684 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.007 -0.021 -2.218 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.710 -1.467 -2.914 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.059 -3.548 -3.071 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.501 -0.245 -0.453 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.419 -4.914 -1.671 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.989 -1.592 0.946 1.00 0.00 H new ATOM 0 HH TYR A 662 1.956 -3.558 1.260 1.00 0.00 H new ATOM 181 N ARG A 663 -1.218 1.655 -4.820 1.00 0.00 N ATOM 182 CA ARG A 663 -1.807 2.766 -5.545 1.00 0.00 C ATOM 183 C ARG A 663 -1.359 2.754 -7.002 1.00 0.00 C ATOM 184 O ARG A 663 -1.703 3.649 -7.772 1.00 0.00 O ATOM 185 CB ARG A 663 -1.441 4.101 -4.894 1.00 0.00 C ATOM 186 CG ARG A 663 -2.555 4.690 -4.044 1.00 0.00 C ATOM 187 CD ARG A 663 -2.152 4.784 -2.582 1.00 0.00 C ATOM 188 NE ARG A 663 -3.218 5.342 -1.754 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.534 6.634 -1.726 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.870 7.505 -2.477 1.00 0.00 N ATOM 191 NH2 ARG A 663 -4.518 7.058 -0.943 1.00 0.00 N ATOM 0 H ARG A 663 -0.347 1.873 -4.336 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.890 2.651 -5.510 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.556 3.962 -4.273 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.174 4.815 -5.674 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.812 5.682 -4.416 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.449 4.074 -4.137 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.889 3.792 -2.214 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.260 5.404 -2.491 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.751 4.704 -1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.112 7.185 -3.080 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.118 8.494 -2.451 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -5.031 6.394 -0.364 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -4.761 8.048 -0.921 1.00 0.00 H new ATOM 205 N SER A 664 -0.589 1.733 -7.381 1.00 0.00 N ATOM 206 CA SER A 664 -0.106 1.621 -8.748 1.00 0.00 C ATOM 207 C SER A 664 0.397 0.215 -9.069 1.00 0.00 C ATOM 208 O SER A 664 1.120 0.017 -10.046 1.00 0.00 O ATOM 209 CB SER A 664 0.989 2.646 -8.992 1.00 0.00 C ATOM 210 OG SER A 664 1.622 2.438 -10.244 1.00 0.00 O ATOM 0 H SER A 664 -0.291 0.979 -6.762 1.00 0.00 H new ATOM 0 HA SER A 664 -0.946 1.819 -9.414 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.564 3.649 -8.959 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.729 2.587 -8.194 1.00 0.00 H new ATOM 0 HG SER A 664 1.210 1.672 -10.696 1.00 0.00 H new ATOM 216 N VAL A 665 -0.008 -0.765 -8.265 1.00 0.00 N ATOM 217 CA VAL A 665 0.386 -2.148 -8.500 1.00 0.00 C ATOM 218 C VAL A 665 -0.843 -3.009 -8.785 1.00 0.00 C ATOM 219 O VAL A 665 -0.720 -4.180 -9.144 1.00 0.00 O ATOM 220 CB VAL A 665 1.189 -2.749 -7.322 1.00 0.00 C ATOM 221 CG1 VAL A 665 2.396 -1.884 -7.000 1.00 0.00 C ATOM 222 CG2 VAL A 665 0.310 -2.946 -6.090 1.00 0.00 C ATOM 0 H VAL A 665 -0.605 -0.627 -7.450 1.00 0.00 H new ATOM 0 HA VAL A 665 1.043 -2.144 -9.370 1.00 0.00 H new ATOM 0 HB VAL A 665 1.546 -3.732 -7.628 1.00 0.00 H new ATOM 0 HG11 VAL A 665 2.947 -2.324 -6.169 1.00 0.00 H new ATOM 0 HG12 VAL A 665 3.044 -1.824 -7.874 1.00 0.00 H new ATOM 0 HG13 VAL A 665 2.063 -0.883 -6.726 1.00 0.00 H new ATOM 0 HG21 VAL A 665 0.906 -3.370 -5.282 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -0.097 -1.985 -5.776 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -0.508 -3.624 -6.332 1.00 0.00 H new ATOM 232 N GLY A 666 -2.031 -2.414 -8.640 1.00 0.00 N ATOM 233 CA GLY A 666 -3.259 -3.143 -8.906 1.00 0.00 C ATOM 234 C GLY A 666 -4.175 -3.238 -7.702 1.00 0.00 C ATOM 235 O GLY A 666 -4.644 -4.324 -7.361 1.00 0.00 O ATOM 0 H GLY A 666 -2.161 -1.446 -8.345 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.793 -2.656 -9.722 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.010 -4.149 -9.244 1.00 0.00 H new ATOM 239 N LYS A 667 -4.444 -2.104 -7.057 1.00 0.00 N ATOM 240 CA LYS A 667 -5.325 -2.087 -5.890 1.00 0.00 C ATOM 241 C LYS A 667 -5.334 -0.723 -5.203 1.00 0.00 C ATOM 242 O LYS A 667 -5.248 -0.638 -3.978 1.00 0.00 O ATOM 243 CB LYS A 667 -4.921 -3.176 -4.884 1.00 0.00 C ATOM 244 CG LYS A 667 -3.421 -3.435 -4.811 1.00 0.00 C ATOM 245 CD LYS A 667 -3.090 -4.902 -5.057 1.00 0.00 C ATOM 246 CE LYS A 667 -2.202 -5.084 -6.279 1.00 0.00 C ATOM 247 NZ LYS A 667 -1.037 -5.966 -5.991 1.00 0.00 N ATOM 0 H LYS A 667 -4.069 -1.193 -7.319 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.334 -2.290 -6.250 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.277 -2.891 -3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.426 -4.105 -5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -2.909 -2.818 -5.549 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.047 -3.137 -3.831 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -2.590 -5.314 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -4.013 -5.465 -5.192 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -2.788 -5.510 -7.093 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -1.846 -4.111 -6.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -0.456 -6.065 -6.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -0.464 -5.547 -5.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -1.376 -6.903 -5.692 1.00 0.00 H new ATOM 261 N ILE A 668 -5.455 0.346 -5.990 1.00 0.00 N ATOM 262 CA ILE A 668 -5.495 1.703 -5.437 1.00 0.00 C ATOM 263 C ILE A 668 -6.554 1.792 -4.356 1.00 0.00 C ATOM 264 O ILE A 668 -6.293 2.236 -3.238 1.00 0.00 O ATOM 265 CB ILE A 668 -5.808 2.753 -6.526 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.562 3.030 -7.353 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.330 4.047 -5.911 1.00 0.00 C ATOM 268 CD1 ILE A 668 -3.976 1.791 -7.981 1.00 0.00 C ATOM 0 H ILE A 668 -5.527 0.301 -7.006 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.510 1.914 -5.021 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.587 2.350 -7.173 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.807 3.746 -8.138 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.810 3.498 -6.718 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.541 4.766 -6.702 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.244 3.842 -5.353 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.578 4.459 -5.237 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.090 2.059 -8.557 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.701 1.083 -7.200 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.713 1.334 -8.641 1.00 0.00 H new ATOM 280 N GLU A 669 -7.748 1.353 -4.706 1.00 0.00 N ATOM 281 CA GLU A 669 -8.869 1.357 -3.789 1.00 0.00 C ATOM 282 C GLU A 669 -8.470 0.714 -2.469 1.00 0.00 C ATOM 283 O GLU A 669 -8.819 1.203 -1.395 1.00 0.00 O ATOM 284 CB GLU A 669 -10.029 0.609 -4.433 1.00 0.00 C ATOM 285 CG GLU A 669 -11.382 1.266 -4.210 1.00 0.00 C ATOM 286 CD GLU A 669 -11.462 2.655 -4.813 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.405 2.768 -6.055 1.00 0.00 O ATOM 288 OE2 GLU A 669 -11.579 3.631 -4.042 1.00 0.00 O ATOM 0 H GLU A 669 -7.967 0.985 -5.632 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.176 2.381 -3.578 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.847 0.528 -5.505 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.059 -0.406 -4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -12.162 0.640 -4.644 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.581 1.326 -3.140 1.00 0.00 H new ATOM 295 N GLU A 670 -7.703 -0.364 -2.560 1.00 0.00 N ATOM 296 CA GLU A 670 -7.217 -1.047 -1.374 1.00 0.00 C ATOM 297 C GLU A 670 -6.043 -0.276 -0.801 1.00 0.00 C ATOM 298 O GLU A 670 -5.798 -0.310 0.405 1.00 0.00 O ATOM 299 CB GLU A 670 -6.805 -2.483 -1.704 1.00 0.00 C ATOM 300 CG GLU A 670 -7.031 -3.459 -0.561 1.00 0.00 C ATOM 301 CD GLU A 670 -6.763 -4.896 -0.960 1.00 0.00 C ATOM 302 OE1 GLU A 670 -7.192 -5.296 -2.063 1.00 0.00 O ATOM 303 OE2 GLU A 670 -6.124 -5.623 -0.170 1.00 0.00 O ATOM 0 H GLU A 670 -7.406 -0.782 -3.442 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.017 -1.092 -0.635 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.365 -2.821 -2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.750 -2.496 -1.978 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.384 -3.191 0.274 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.059 -3.369 -0.209 1.00 0.00 H new ATOM 310 N ALA A 671 -5.329 0.454 -1.664 1.00 0.00 N ATOM 311 CA ALA A 671 -4.213 1.253 -1.202 1.00 0.00 C ATOM 312 C ALA A 671 -4.718 2.296 -0.222 1.00 0.00 C ATOM 313 O ALA A 671 -4.040 2.633 0.748 1.00 0.00 O ATOM 314 CB ALA A 671 -3.484 1.898 -2.363 1.00 0.00 C ATOM 0 H ALA A 671 -5.507 0.502 -2.667 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.496 0.606 -0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.651 2.491 -1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.105 1.124 -3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.171 2.544 -2.910 1.00 0.00 H new ATOM 320 N GLU A 672 -5.942 2.774 -0.456 1.00 0.00 N ATOM 321 CA GLU A 672 -6.551 3.739 0.444 1.00 0.00 C ATOM 322 C GLU A 672 -6.648 3.125 1.835 1.00 0.00 C ATOM 323 O GLU A 672 -6.651 3.830 2.844 1.00 0.00 O ATOM 324 CB GLU A 672 -7.938 4.146 -0.057 1.00 0.00 C ATOM 325 CG GLU A 672 -7.988 4.430 -1.549 1.00 0.00 C ATOM 326 CD GLU A 672 -9.143 5.334 -1.932 1.00 0.00 C ATOM 327 OE1 GLU A 672 -9.627 6.081 -1.058 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.564 5.294 -3.108 1.00 0.00 O ATOM 0 H GLU A 672 -6.521 2.509 -1.253 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.933 4.636 0.482 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.647 3.352 0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.264 5.034 0.484 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.051 4.893 -1.859 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.073 3.489 -2.092 1.00 0.00 H new ATOM 335 N ALA A 673 -6.699 1.793 1.872 1.00 0.00 N ATOM 336 CA ALA A 673 -6.763 1.062 3.126 1.00 0.00 C ATOM 337 C ALA A 673 -5.420 1.138 3.832 1.00 0.00 C ATOM 338 O ALA A 673 -5.353 1.313 5.049 1.00 0.00 O ATOM 339 CB ALA A 673 -7.162 -0.385 2.882 1.00 0.00 C ATOM 0 H ALA A 673 -6.697 1.201 1.041 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.522 1.516 3.763 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.204 -0.916 3.833 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.141 -0.417 2.405 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.427 -0.861 2.233 1.00 0.00 H new ATOM 345 N ILE A 674 -4.348 1.032 3.051 1.00 0.00 N ATOM 346 CA ILE A 674 -3.002 1.117 3.596 1.00 0.00 C ATOM 347 C ILE A 674 -2.814 2.465 4.266 1.00 0.00 C ATOM 348 O ILE A 674 -2.314 2.550 5.382 1.00 0.00 O ATOM 349 CB ILE A 674 -1.930 0.930 2.496 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.730 -0.548 2.208 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.601 1.553 2.899 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.522 -1.043 1.033 1.00 0.00 C ATOM 0 H ILE A 674 -4.388 0.888 2.042 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.879 0.315 4.324 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.286 1.436 1.598 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.671 -0.734 2.027 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.008 -1.123 3.091 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.128 1.402 2.103 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.737 2.621 3.070 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.241 1.082 3.814 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.330 -2.106 0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.585 -0.889 1.220 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.227 -0.494 0.138 1.00 0.00 H new ATOM 364 N GLU A 675 -3.234 3.520 3.579 1.00 0.00 N ATOM 365 CA GLU A 675 -3.124 4.868 4.115 1.00 0.00 C ATOM 366 C GLU A 675 -3.619 4.917 5.559 1.00 0.00 C ATOM 367 O GLU A 675 -3.182 5.754 6.347 1.00 0.00 O ATOM 368 CB GLU A 675 -3.905 5.847 3.237 1.00 0.00 C ATOM 369 CG GLU A 675 -3.042 6.944 2.638 1.00 0.00 C ATOM 370 CD GLU A 675 -2.420 7.839 3.694 1.00 0.00 C ATOM 371 OE1 GLU A 675 -3.150 8.667 4.276 1.00 0.00 O ATOM 372 OE2 GLU A 675 -1.202 7.709 3.937 1.00 0.00 O ATOM 0 H GLU A 675 -3.653 3.467 2.651 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.074 5.161 4.112 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.388 5.294 2.431 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.698 6.302 3.831 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.252 6.493 2.038 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -3.647 7.550 1.964 1.00 0.00 H new ATOM 379 N LYS A 676 -4.524 4.002 5.903 1.00 0.00 N ATOM 380 CA LYS A 676 -5.059 3.935 7.258 1.00 0.00 C ATOM 381 C LYS A 676 -3.993 3.457 8.245 1.00 0.00 C ATOM 382 O LYS A 676 -4.041 3.793 9.429 1.00 0.00 O ATOM 383 CB LYS A 676 -6.276 3.006 7.300 1.00 0.00 C ATOM 384 CG LYS A 676 -7.485 3.618 7.988 1.00 0.00 C ATOM 385 CD LYS A 676 -8.779 2.973 7.519 1.00 0.00 C ATOM 386 CE LYS A 676 -9.001 1.624 8.185 1.00 0.00 C ATOM 387 NZ LYS A 676 -8.487 0.502 7.352 1.00 0.00 N ATOM 0 H LYS A 676 -4.899 3.301 5.264 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.368 4.938 7.552 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.549 2.732 6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.002 2.085 7.816 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.389 3.500 9.067 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.517 4.689 7.786 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -9.618 3.633 7.742 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.752 2.846 6.437 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -8.505 1.612 9.156 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -10.066 1.481 8.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -8.762 -0.404 7.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -8.890 0.567 6.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -7.450 0.558 7.296 1.00 0.00 H new ATOM 401 N THR A 677 -3.024 2.683 7.756 1.00 0.00 N ATOM 402 CA THR A 677 -1.949 2.182 8.610 1.00 0.00 C ATOM 403 C THR A 677 -1.092 3.337 9.109 1.00 0.00 C ATOM 404 O THR A 677 -0.549 3.289 10.212 1.00 0.00 O ATOM 405 CB THR A 677 -1.072 1.160 7.873 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.691 0.719 6.678 1.00 0.00 O ATOM 407 CG2 THR A 677 -0.770 -0.064 8.707 1.00 0.00 C ATOM 0 H THR A 677 -2.962 2.391 6.781 1.00 0.00 H new ATOM 0 HA THR A 677 -2.409 1.679 9.460 1.00 0.00 H new ATOM 0 HB THR A 677 -0.141 1.684 7.657 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.735 1.461 6.039 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.147 -0.750 8.134 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.243 0.234 9.613 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.703 -0.560 8.977 1.00 0.00 H new ATOM 415 N LEU A 678 -0.987 4.383 8.292 1.00 0.00 N ATOM 416 CA LEU A 678 -0.209 5.559 8.660 1.00 0.00 C ATOM 417 C LEU A 678 -0.645 6.059 10.028 1.00 0.00 C ATOM 418 O LEU A 678 0.167 6.537 10.821 1.00 0.00 O ATOM 419 CB LEU A 678 -0.385 6.663 7.616 1.00 0.00 C ATOM 420 CG LEU A 678 0.868 6.990 6.804 1.00 0.00 C ATOM 421 CD1 LEU A 678 0.889 6.184 5.516 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.931 8.481 6.507 1.00 0.00 C ATOM 0 H LEU A 678 -1.430 4.438 7.375 1.00 0.00 H new ATOM 0 HA LEU A 678 0.845 5.285 8.700 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.179 6.369 6.929 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.720 7.569 8.121 1.00 0.00 H new ATOM 0 HG LEU A 678 1.746 6.720 7.391 1.00 0.00 H new ATOM 0 HD11 LEU A 678 1.787 6.428 4.949 1.00 0.00 H new ATOM 0 HD12 LEU A 678 0.887 5.120 5.753 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.008 6.425 4.921 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.829 8.699 5.928 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.050 8.776 5.936 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.959 9.038 7.444 1.00 0.00 H new ATOM 434 N LYS A 679 -1.940 5.927 10.300 1.00 0.00 N ATOM 435 CA LYS A 679 -2.498 6.346 11.576 1.00 0.00 C ATOM 436 C LYS A 679 -1.811 5.618 12.731 1.00 0.00 C ATOM 437 O LYS A 679 -1.831 6.081 13.871 1.00 0.00 O ATOM 438 CB LYS A 679 -4.000 6.067 11.599 1.00 0.00 C ATOM 439 CG LYS A 679 -4.699 6.583 12.846 1.00 0.00 C ATOM 440 CD LYS A 679 -5.803 5.639 13.296 1.00 0.00 C ATOM 441 CE LYS A 679 -7.005 5.705 12.368 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.964 4.638 11.330 1.00 0.00 N ATOM 0 H LYS A 679 -2.621 5.532 9.651 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.329 7.416 11.696 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.459 6.523 10.721 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.162 4.992 11.521 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -3.972 6.703 13.649 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -5.120 7.569 12.647 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -5.421 4.619 13.326 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.110 5.894 14.310 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -7.920 5.608 12.952 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -7.037 6.681 11.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.900 4.551 10.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -6.258 4.884 10.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -6.705 3.733 11.772 1.00 0.00 H new