USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot 38:sc= -5.35! USER MOD Single : A 657 GLN : amide:sc= -0.043 K(o=-0.043,f=-1.7!) 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 4:sc= 1.06 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 67:sc= -1.16! USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.750 2.840 7.198 1.00 0.00 N ATOM 32 CA TYR A 654 5.139 2.347 5.878 1.00 0.00 C ATOM 33 C TYR A 654 3.983 2.434 4.887 1.00 0.00 C ATOM 34 O TYR A 654 4.202 2.474 3.676 1.00 0.00 O ATOM 35 CB TYR A 654 5.645 0.902 5.973 1.00 0.00 C ATOM 36 CG TYR A 654 4.581 -0.111 6.354 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.507 0.239 7.168 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.653 -1.424 5.899 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.547 -0.676 7.515 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.688 -2.351 6.245 1.00 0.00 C ATOM 41 CZ TYR A 654 2.636 -1.972 7.055 1.00 0.00 C ATOM 42 OH TYR A 654 1.672 -2.891 7.402 1.00 0.00 O ATOM 0 HA TYR A 654 5.945 2.983 5.512 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.074 0.616 5.013 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.450 0.859 6.707 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.429 1.252 7.534 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.475 -1.723 5.266 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.723 -0.382 8.148 1.00 0.00 H new ATOM 0 HE2 TYR A 654 3.756 -3.366 5.884 1.00 0.00 H new ATOM 0 HH TYR A 654 1.883 -3.757 6.994 1.00 0.00 H new ATOM 52 N SER A 655 2.758 2.471 5.402 1.00 0.00 N ATOM 53 CA SER A 655 1.567 2.558 4.564 1.00 0.00 C ATOM 54 C SER A 655 1.731 3.608 3.470 1.00 0.00 C ATOM 55 O SER A 655 1.119 3.506 2.411 1.00 0.00 O ATOM 56 CB SER A 655 0.348 2.881 5.425 1.00 0.00 C ATOM 57 OG SER A 655 0.726 3.496 6.646 1.00 0.00 O ATOM 0 H SER A 655 2.564 2.442 6.403 1.00 0.00 H new ATOM 0 HA SER A 655 1.423 1.592 4.080 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.323 3.541 4.876 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.206 1.965 5.633 1.00 0.00 H new ATOM 0 HG SER A 655 1.476 4.106 6.486 1.00 0.00 H new ATOM 63 N ALA A 656 2.558 4.614 3.721 1.00 0.00 N ATOM 64 CA ALA A 656 2.780 5.657 2.733 1.00 0.00 C ATOM 65 C ALA A 656 3.421 5.080 1.492 1.00 0.00 C ATOM 66 O ALA A 656 2.811 5.037 0.423 1.00 0.00 O ATOM 67 CB ALA A 656 3.653 6.765 3.297 1.00 0.00 C ATOM 0 H ALA A 656 3.080 4.728 4.590 1.00 0.00 H new ATOM 0 HA ALA A 656 1.811 6.081 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.803 7.532 2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.165 7.206 4.166 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.618 6.353 3.593 1.00 0.00 H new ATOM 73 N GLN A 657 4.653 4.628 1.642 1.00 0.00 N ATOM 74 CA GLN A 657 5.368 4.043 0.528 1.00 0.00 C ATOM 75 C GLN A 657 4.772 2.684 0.181 1.00 0.00 C ATOM 76 O GLN A 657 5.003 2.151 -0.903 1.00 0.00 O ATOM 77 CB GLN A 657 6.857 3.905 0.851 1.00 0.00 C ATOM 78 CG GLN A 657 7.731 3.721 -0.379 1.00 0.00 C ATOM 79 CD GLN A 657 9.202 3.953 -0.088 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.560 4.521 0.943 1.00 0.00 O ATOM 81 NE2 GLN A 657 10.061 3.511 -1.000 1.00 0.00 N ATOM 0 H GLN A 657 5.174 4.655 2.518 1.00 0.00 H new ATOM 0 HA GLN A 657 5.267 4.704 -0.333 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.187 4.792 1.392 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.998 3.054 1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.596 2.712 -0.769 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.405 4.410 -1.158 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.718 3.045 -1.840 1.00 0.00 H new ATOM 0 HE22 GLN A 657 11.063 3.637 -0.860 1.00 0.00 H new ATOM 90 N TRP A 658 3.988 2.132 1.105 1.00 0.00 N ATOM 91 CA TRP A 658 3.348 0.850 0.878 1.00 0.00 C ATOM 92 C TRP A 658 2.075 1.050 0.081 1.00 0.00 C ATOM 93 O TRP A 658 1.737 0.238 -0.778 1.00 0.00 O ATOM 94 CB TRP A 658 3.041 0.142 2.200 1.00 0.00 C ATOM 95 CG TRP A 658 4.026 -0.936 2.531 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.753 -2.154 3.084 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.444 -0.896 2.327 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.914 -2.873 3.237 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.965 -2.122 2.779 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.324 0.057 1.806 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.323 -2.418 2.724 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.673 -0.239 1.753 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.160 -1.468 2.210 1.00 0.00 C ATOM 0 H TRP A 658 3.785 2.554 2.011 1.00 0.00 H new ATOM 0 HA TRP A 658 4.033 0.218 0.313 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.031 0.877 3.005 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.041 -0.290 2.150 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.769 -2.502 3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.982 -3.813 3.628 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.956 1.008 1.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.703 -3.366 3.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.362 0.490 1.352 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.219 -1.670 2.155 1.00 0.00 H new ATOM 114 N ALA A 659 1.382 2.152 0.347 1.00 0.00 N ATOM 115 CA ALA A 659 0.163 2.452 -0.378 1.00 0.00 C ATOM 116 C ALA A 659 0.510 2.866 -1.799 1.00 0.00 C ATOM 117 O ALA A 659 -0.238 2.588 -2.736 1.00 0.00 O ATOM 118 CB ALA A 659 -0.635 3.544 0.322 1.00 0.00 C ATOM 0 H ALA A 659 1.643 2.842 1.051 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.460 1.558 -0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.544 3.749 -0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.899 3.214 1.327 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.034 4.451 0.384 1.00 0.00 H new ATOM 124 N GLU A 660 1.668 3.515 -1.958 1.00 0.00 N ATOM 125 CA GLU A 660 2.119 3.939 -3.277 1.00 0.00 C ATOM 126 C GLU A 660 2.169 2.741 -4.210 1.00 0.00 C ATOM 127 O GLU A 660 1.971 2.864 -5.420 1.00 0.00 O ATOM 128 CB GLU A 660 3.494 4.619 -3.205 1.00 0.00 C ATOM 129 CG GLU A 660 4.674 3.662 -3.093 1.00 0.00 C ATOM 130 CD GLU A 660 5.609 3.743 -4.285 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.655 4.811 -4.932 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.295 2.740 -4.571 1.00 0.00 O ATOM 0 H GLU A 660 2.301 3.754 -1.195 1.00 0.00 H new ATOM 0 HA GLU A 660 1.409 4.670 -3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.626 5.235 -4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.507 5.292 -2.347 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.232 3.884 -2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.302 2.642 -2.997 1.00 0.00 H new ATOM 139 N TYR A 661 2.423 1.577 -3.625 1.00 0.00 N ATOM 140 CA TYR A 661 2.487 0.340 -4.381 1.00 0.00 C ATOM 141 C TYR A 661 1.102 -0.051 -4.852 1.00 0.00 C ATOM 142 O TYR A 661 0.829 -0.100 -6.049 1.00 0.00 O ATOM 143 CB TYR A 661 3.086 -0.766 -3.519 1.00 0.00 C ATOM 144 CG TYR A 661 4.580 -0.652 -3.401 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.353 -0.520 -4.538 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.216 -0.660 -2.167 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.717 -0.404 -4.464 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.589 -0.540 -2.078 1.00 0.00 C ATOM 149 CZ TYR A 661 7.337 -0.413 -3.232 1.00 0.00 C ATOM 150 OH TYR A 661 8.706 -0.293 -3.153 1.00 0.00 O ATOM 0 H TYR A 661 2.588 1.467 -2.624 1.00 0.00 H new ATOM 0 HA TYR A 661 3.124 0.488 -5.253 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.641 -0.729 -2.524 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.831 -1.735 -3.947 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.873 -0.508 -5.505 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.630 -0.761 -1.266 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.303 -0.306 -5.366 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.074 -0.545 -1.113 1.00 0.00 H new ATOM 0 HH TYR A 661 8.983 -0.316 -2.213 1.00 0.00 H new ATOM 160 N TYR A 662 0.225 -0.305 -3.895 1.00 0.00 N ATOM 161 CA TYR A 662 -1.147 -0.672 -4.197 1.00 0.00 C ATOM 162 C TYR A 662 -1.813 0.401 -5.041 1.00 0.00 C ATOM 163 O TYR A 662 -2.785 0.134 -5.742 1.00 0.00 O ATOM 164 CB TYR A 662 -1.912 -0.900 -2.901 1.00 0.00 C ATOM 165 CG TYR A 662 -1.162 -1.802 -1.961 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.137 -3.175 -2.152 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.454 -1.272 -0.900 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.422 -3.996 -1.304 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.258 -2.078 -0.044 1.00 0.00 C ATOM 170 CZ TYR A 662 0.275 -3.443 -0.248 1.00 0.00 C ATOM 171 OH TYR A 662 0.990 -4.254 0.603 1.00 0.00 O ATOM 0 H TYR A 662 0.441 -0.263 -2.899 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.151 -1.597 -4.773 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.097 0.058 -2.415 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.885 -1.337 -3.125 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.685 -3.608 -2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.460 -0.204 -0.740 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.408 -5.064 -1.465 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.801 -1.646 0.783 1.00 0.00 H new ATOM 0 HH TYR A 662 1.423 -3.706 1.291 1.00 0.00 H new ATOM 181 N ARG A 663 -1.273 1.615 -4.986 1.00 0.00 N ATOM 182 CA ARG A 663 -1.817 2.710 -5.767 1.00 0.00 C ATOM 183 C ARG A 663 -1.472 2.543 -7.244 1.00 0.00 C ATOM 184 O ARG A 663 -1.971 3.282 -8.092 1.00 0.00 O ATOM 185 CB ARG A 663 -1.298 4.056 -5.253 1.00 0.00 C ATOM 186 CG ARG A 663 -2.396 4.971 -4.733 1.00 0.00 C ATOM 187 CD ARG A 663 -2.340 5.107 -3.220 1.00 0.00 C ATOM 188 NE ARG A 663 -1.457 6.194 -2.800 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.797 7.480 -2.834 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.998 7.845 -3.266 1.00 0.00 N ATOM 191 NH2 ARG A 663 -0.935 8.404 -2.434 1.00 0.00 N ATOM 0 H ARG A 663 -0.466 1.860 -4.412 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.901 2.693 -5.659 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.577 3.878 -4.456 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.765 4.562 -6.058 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.298 5.955 -5.191 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.369 4.577 -5.028 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.344 5.286 -2.835 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.994 4.170 -2.784 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.526 5.952 -2.461 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -3.666 7.138 -3.574 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.253 8.832 -3.290 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -0.011 8.129 -2.100 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -1.195 9.390 -2.460 1.00 0.00 H new ATOM 205 N SER A 664 -0.616 1.569 -7.550 1.00 0.00 N ATOM 206 CA SER A 664 -0.220 1.317 -8.926 1.00 0.00 C ATOM 207 C SER A 664 0.265 -0.117 -9.124 1.00 0.00 C ATOM 208 O SER A 664 0.928 -0.428 -10.114 1.00 0.00 O ATOM 209 CB SER A 664 0.847 2.315 -9.349 1.00 0.00 C ATOM 210 OG SER A 664 1.482 1.916 -10.552 1.00 0.00 O ATOM 0 H SER A 664 -0.188 0.947 -6.864 1.00 0.00 H new ATOM 0 HA SER A 664 -1.098 1.446 -9.559 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.395 3.298 -9.483 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.591 2.412 -8.558 1.00 0.00 H new ATOM 0 HG SER A 664 1.054 1.103 -10.894 1.00 0.00 H new ATOM 216 N VAL A 665 -0.095 -0.995 -8.194 1.00 0.00 N ATOM 217 CA VAL A 665 0.276 -2.401 -8.285 1.00 0.00 C ATOM 218 C VAL A 665 -0.963 -3.249 -8.569 1.00 0.00 C ATOM 219 O VAL A 665 -0.858 -4.433 -8.892 1.00 0.00 O ATOM 220 CB VAL A 665 0.987 -2.902 -7.000 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.012 -3.370 -5.944 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.967 -4.015 -7.339 1.00 0.00 C ATOM 0 H VAL A 665 -0.644 -0.757 -7.368 1.00 0.00 H new ATOM 0 HA VAL A 665 0.984 -2.503 -9.107 1.00 0.00 H new ATOM 0 HB VAL A 665 1.537 -2.061 -6.577 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.526 -3.713 -5.060 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.668 -2.543 -5.671 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.609 -4.189 -6.345 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.459 -4.357 -6.428 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.430 -4.846 -7.795 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.716 -3.640 -8.037 1.00 0.00 H new ATOM 232 N GLY A 666 -2.139 -2.628 -8.446 1.00 0.00 N ATOM 233 CA GLY A 666 -3.381 -3.335 -8.693 1.00 0.00 C ATOM 234 C GLY A 666 -4.263 -3.394 -7.464 1.00 0.00 C ATOM 235 O GLY A 666 -4.943 -4.392 -7.227 1.00 0.00 O ATOM 0 H GLY A 666 -2.249 -1.649 -8.180 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.921 -2.844 -9.502 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.159 -4.348 -9.027 1.00 0.00 H new ATOM 239 N LYS A 667 -4.248 -2.323 -6.676 1.00 0.00 N ATOM 240 CA LYS A 667 -5.050 -2.262 -5.461 1.00 0.00 C ATOM 241 C LYS A 667 -5.168 -0.828 -4.947 1.00 0.00 C ATOM 242 O LYS A 667 -5.103 -0.588 -3.743 1.00 0.00 O ATOM 243 CB LYS A 667 -4.431 -3.159 -4.383 1.00 0.00 C ATOM 244 CG LYS A 667 -5.270 -4.379 -4.043 1.00 0.00 C ATOM 245 CD LYS A 667 -4.794 -5.614 -4.794 1.00 0.00 C ATOM 246 CE LYS A 667 -4.718 -6.827 -3.881 1.00 0.00 C ATOM 247 NZ LYS A 667 -4.187 -8.024 -4.590 1.00 0.00 N ATOM 0 H LYS A 667 -3.691 -1.488 -6.857 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.053 -2.618 -5.696 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -3.448 -3.488 -4.719 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.279 -2.571 -3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -5.224 -4.565 -2.970 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -6.314 -4.183 -4.288 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -5.473 -5.822 -5.621 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -3.813 -5.422 -5.227 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -4.081 -6.599 -3.027 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -5.710 -7.048 -3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -4.151 -8.829 -3.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -4.809 -8.258 -5.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -3.230 -7.822 -4.943 1.00 0.00 H new ATOM 261 N ILE A 668 -5.352 0.127 -5.860 1.00 0.00 N ATOM 262 CA ILE A 668 -5.488 1.534 -5.476 1.00 0.00 C ATOM 263 C ILE A 668 -6.534 1.679 -4.386 1.00 0.00 C ATOM 264 O ILE A 668 -6.265 2.205 -3.306 1.00 0.00 O ATOM 265 CB ILE A 668 -5.894 2.417 -6.677 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.686 2.692 -7.562 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.513 3.731 -6.208 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.144 1.458 -8.243 1.00 0.00 C ATOM 0 H ILE A 668 -5.410 -0.045 -6.864 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.516 1.866 -5.112 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.643 1.876 -7.256 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.961 3.425 -8.321 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.897 3.140 -6.957 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.789 4.333 -7.074 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.402 3.522 -5.613 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.790 4.278 -5.602 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.285 1.729 -8.857 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.838 0.732 -7.490 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.918 1.021 -8.874 1.00 0.00 H new ATOM 280 N GLU A 669 -7.725 1.196 -4.688 1.00 0.00 N ATOM 281 CA GLU A 669 -8.833 1.246 -3.755 1.00 0.00 C ATOM 282 C GLU A 669 -8.414 0.676 -2.408 1.00 0.00 C ATOM 283 O GLU A 669 -8.831 1.162 -1.357 1.00 0.00 O ATOM 284 CB GLU A 669 -10.003 0.464 -4.340 1.00 0.00 C ATOM 285 CG GLU A 669 -11.354 1.123 -4.118 1.00 0.00 C ATOM 286 CD GLU A 669 -12.129 0.492 -2.977 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.036 -0.741 -2.806 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.829 1.233 -2.254 1.00 0.00 O ATOM 0 H GLU A 669 -7.950 0.760 -5.582 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.138 2.280 -3.595 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.843 0.336 -5.411 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.019 -0.533 -3.899 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.208 2.183 -3.911 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.942 1.055 -5.033 1.00 0.00 H new ATOM 295 N GLU A 670 -7.555 -0.333 -2.450 1.00 0.00 N ATOM 296 CA GLU A 670 -7.043 -0.941 -1.235 1.00 0.00 C ATOM 297 C GLU A 670 -5.919 -0.084 -0.682 1.00 0.00 C ATOM 298 O GLU A 670 -5.700 -0.042 0.528 1.00 0.00 O ATOM 299 CB GLU A 670 -6.548 -2.364 -1.506 1.00 0.00 C ATOM 300 CG GLU A 670 -6.564 -3.258 -0.277 1.00 0.00 C ATOM 301 CD GLU A 670 -6.610 -4.732 -0.630 1.00 0.00 C ATOM 302 OE1 GLU A 670 -7.709 -5.230 -0.954 1.00 0.00 O ATOM 303 OE2 GLU A 670 -5.549 -5.387 -0.582 1.00 0.00 O ATOM 0 H GLU A 670 -7.200 -0.746 -3.312 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.847 -1.002 -0.501 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.169 -2.814 -2.281 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.532 -2.318 -1.898 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -5.677 -3.059 0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.428 -3.008 0.338 1.00 0.00 H new ATOM 310 N ALA A 671 -5.223 0.632 -1.569 1.00 0.00 N ATOM 311 CA ALA A 671 -4.153 1.508 -1.137 1.00 0.00 C ATOM 312 C ALA A 671 -4.719 2.573 -0.212 1.00 0.00 C ATOM 313 O ALA A 671 -4.056 3.011 0.727 1.00 0.00 O ATOM 314 CB ALA A 671 -3.443 2.130 -2.325 1.00 0.00 C ATOM 0 H ALA A 671 -5.385 0.617 -2.576 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.411 0.924 -0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.645 2.783 -1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.019 1.343 -2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.155 2.712 -2.910 1.00 0.00 H new ATOM 320 N GLU A 672 -5.973 2.954 -0.459 1.00 0.00 N ATOM 321 CA GLU A 672 -6.636 3.931 0.389 1.00 0.00 C ATOM 322 C GLU A 672 -6.843 3.335 1.778 1.00 0.00 C ATOM 323 O GLU A 672 -7.083 4.053 2.749 1.00 0.00 O ATOM 324 CB GLU A 672 -7.974 4.356 -0.220 1.00 0.00 C ATOM 325 CG GLU A 672 -7.883 4.723 -1.694 1.00 0.00 C ATOM 326 CD GLU A 672 -7.755 6.217 -1.915 1.00 0.00 C ATOM 327 OE1 GLU A 672 -7.146 6.895 -1.061 1.00 0.00 O ATOM 328 OE2 GLU A 672 -8.264 6.710 -2.944 1.00 0.00 O ATOM 0 H GLU A 672 -6.540 2.603 -1.231 1.00 0.00 H new ATOM 0 HA GLU A 672 -6.009 4.819 0.469 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.692 3.545 -0.100 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.362 5.210 0.335 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.025 4.219 -2.138 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.770 4.357 -2.211 1.00 0.00 H new ATOM 335 N ALA A 673 -6.716 2.012 1.863 1.00 0.00 N ATOM 336 CA ALA A 673 -6.848 1.308 3.125 1.00 0.00 C ATOM 337 C ALA A 673 -5.501 1.264 3.826 1.00 0.00 C ATOM 338 O ALA A 673 -5.424 1.265 5.054 1.00 0.00 O ATOM 339 CB ALA A 673 -7.389 -0.097 2.902 1.00 0.00 C ATOM 0 H ALA A 673 -6.521 1.408 1.064 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.558 1.841 3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.481 -0.608 3.860 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.368 -0.039 2.427 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.706 -0.652 2.259 1.00 0.00 H new ATOM 345 N ILE A 674 -4.435 1.247 3.029 1.00 0.00 N ATOM 346 CA ILE A 674 -3.086 1.230 3.566 1.00 0.00 C ATOM 347 C ILE A 674 -2.796 2.545 4.270 1.00 0.00 C ATOM 348 O ILE A 674 -2.284 2.559 5.383 1.00 0.00 O ATOM 349 CB ILE A 674 -2.031 0.988 2.461 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.917 -0.499 2.160 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.670 1.531 2.868 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.689 -0.928 0.944 1.00 0.00 C ATOM 0 H ILE A 674 -4.484 1.245 2.010 1.00 0.00 H new ATOM 0 HA ILE A 674 -3.022 0.406 4.276 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.359 1.517 1.566 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.866 -0.754 2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.271 -1.064 3.023 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.049 1.345 2.070 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.745 2.604 3.047 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.338 1.034 3.779 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.561 -2.000 0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.746 -0.705 1.087 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.320 -0.390 0.070 1.00 0.00 H new ATOM 364 N GLU A 675 -3.131 3.658 3.619 1.00 0.00 N ATOM 365 CA GLU A 675 -2.897 4.970 4.216 1.00 0.00 C ATOM 366 C GLU A 675 -3.412 4.993 5.651 1.00 0.00 C ATOM 367 O GLU A 675 -2.903 5.733 6.490 1.00 0.00 O ATOM 368 CB GLU A 675 -3.539 6.103 3.398 1.00 0.00 C ATOM 369 CG GLU A 675 -4.489 5.638 2.305 1.00 0.00 C ATOM 370 CD GLU A 675 -5.423 6.740 1.843 1.00 0.00 C ATOM 371 OE1 GLU A 675 -6.300 7.146 2.634 1.00 0.00 O ATOM 372 OE2 GLU A 675 -5.278 7.195 0.689 1.00 0.00 O ATOM 0 H GLU A 675 -3.558 3.678 2.693 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.821 5.142 4.216 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.082 6.760 4.077 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -2.747 6.698 2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -3.911 5.275 1.455 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -5.077 4.797 2.672 1.00 0.00 H new ATOM 379 N LYS A 676 -4.413 4.163 5.936 1.00 0.00 N ATOM 380 CA LYS A 676 -4.968 4.085 7.282 1.00 0.00 C ATOM 381 C LYS A 676 -3.921 3.573 8.271 1.00 0.00 C ATOM 382 O LYS A 676 -3.956 3.918 9.452 1.00 0.00 O ATOM 383 CB LYS A 676 -6.203 3.181 7.298 1.00 0.00 C ATOM 384 CG LYS A 676 -7.383 3.775 8.049 1.00 0.00 C ATOM 385 CD LYS A 676 -8.317 4.525 7.113 1.00 0.00 C ATOM 386 CE LYS A 676 -9.129 5.572 7.858 1.00 0.00 C ATOM 387 NZ LYS A 676 -8.516 6.925 7.756 1.00 0.00 N ATOM 0 H LYS A 676 -4.852 3.540 5.258 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.266 5.088 7.588 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.504 2.973 6.271 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.938 2.226 7.752 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.932 2.980 8.553 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.020 4.452 8.822 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -7.736 5.006 6.326 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.990 3.819 6.626 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -10.141 5.601 7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.211 5.289 8.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -9.099 7.611 8.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -7.559 6.904 8.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -8.461 7.207 6.756 1.00 0.00 H new ATOM 401 N THR A 677 -2.984 2.759 7.787 1.00 0.00 N ATOM 402 CA THR A 677 -1.931 2.226 8.647 1.00 0.00 C ATOM 403 C THR A 677 -1.071 3.359 9.187 1.00 0.00 C ATOM 404 O THR A 677 -0.549 3.277 10.297 1.00 0.00 O ATOM 405 CB THR A 677 -1.054 1.210 7.901 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.705 0.734 6.737 1.00 0.00 O ATOM 407 CG2 THR A 677 -0.696 0.005 8.743 1.00 0.00 C ATOM 0 H THR A 677 -2.933 2.457 6.814 1.00 0.00 H new ATOM 0 HA THR A 677 -2.410 1.709 9.478 1.00 0.00 H new ATOM 0 HB THR A 677 -0.142 1.751 7.648 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.794 1.465 6.090 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.076 -0.675 8.159 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.147 0.329 9.627 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.607 -0.508 9.050 1.00 0.00 H new ATOM 415 N LEU A 678 -0.935 4.427 8.402 1.00 0.00 N ATOM 416 CA LEU A 678 -0.147 5.581 8.820 1.00 0.00 C ATOM 417 C LEU A 678 -0.589 6.041 10.201 1.00 0.00 C ATOM 418 O LEU A 678 0.218 6.517 10.999 1.00 0.00 O ATOM 419 CB LEU A 678 -0.286 6.728 7.817 1.00 0.00 C ATOM 420 CG LEU A 678 0.703 6.692 6.651 1.00 0.00 C ATOM 421 CD1 LEU A 678 0.124 5.899 5.492 1.00 0.00 C ATOM 422 CD2 LEU A 678 1.059 8.104 6.212 1.00 0.00 C ATOM 0 H LEU A 678 -1.359 4.515 7.478 1.00 0.00 H new ATOM 0 HA LEU A 678 0.901 5.284 8.859 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.299 6.718 7.415 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.164 7.672 8.348 1.00 0.00 H new ATOM 0 HG LEU A 678 1.616 6.198 6.984 1.00 0.00 H new ATOM 0 HD11 LEU A 678 0.839 5.882 4.669 1.00 0.00 H new ATOM 0 HD12 LEU A 678 -0.081 4.879 5.816 1.00 0.00 H new ATOM 0 HD13 LEU A 678 -0.802 6.367 5.158 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.764 8.060 5.382 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.156 8.625 5.894 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.513 8.640 7.045 1.00 0.00 H new ATOM 434 N LYS A 679 -1.881 5.878 10.484 1.00 0.00 N ATOM 435 CA LYS A 679 -2.427 6.259 11.779 1.00 0.00 C ATOM 436 C LYS A 679 -1.672 5.561 12.911 1.00 0.00 C ATOM 437 O LYS A 679 -1.675 6.027 14.051 1.00 0.00 O ATOM 438 CB LYS A 679 -3.916 5.911 11.850 1.00 0.00 C ATOM 439 CG LYS A 679 -4.621 6.498 13.061 1.00 0.00 C ATOM 440 CD LYS A 679 -5.818 5.655 13.472 1.00 0.00 C ATOM 441 CE LYS A 679 -5.963 5.593 14.984 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.812 6.699 15.506 1.00 0.00 N ATOM 0 H LYS A 679 -2.563 5.486 9.835 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.308 7.336 11.896 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.408 6.269 10.945 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.027 4.827 11.866 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -3.920 6.567 13.893 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.949 7.513 12.836 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.725 6.072 13.035 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.708 4.646 13.074 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.399 4.635 15.268 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -4.977 5.643 15.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -6.886 6.621 16.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -6.383 7.613 15.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -7.761 6.636 15.085 1.00 0.00 H new