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 Single : A 654 TYR OH : rot 124:sc= 0.24 USER MOD Single : A 655 SER OG : rot -42:sc= -5.61! USER MOD Single : A 657 GLN : amide:sc= -0.259 X(o=-0.26,f=0) 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 75:sc= 0.0741 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 38:sc= -2.05 USER MOD Single : A 679 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00562) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.970 -0.872 1.957 1.00 0.00 N ATOM 32 CA TYR A 654 9.391 -2.157 2.332 1.00 0.00 C ATOM 33 C TYR A 654 7.880 -2.116 2.302 1.00 0.00 C ATOM 34 O TYR A 654 7.238 -2.944 1.657 1.00 0.00 O ATOM 35 CB TYR A 654 9.862 -2.568 3.724 1.00 0.00 C ATOM 36 CG TYR A 654 9.885 -1.426 4.719 1.00 0.00 C ATOM 37 CD1 TYR A 654 10.887 -0.464 4.673 1.00 0.00 C ATOM 38 CD2 TYR A 654 8.917 -1.313 5.713 1.00 0.00 C ATOM 39 CE1 TYR A 654 10.925 0.569 5.582 1.00 0.00 C ATOM 40 CE2 TYR A 654 8.952 -0.279 6.628 1.00 0.00 C ATOM 41 CZ TYR A 654 9.959 0.658 6.560 1.00 0.00 C ATOM 42 OH TYR A 654 9.997 1.689 7.471 1.00 0.00 O ATOM 0 HA TYR A 654 9.729 -2.892 1.601 1.00 0.00 H new ATOM 0 HB2 TYR A 654 9.209 -3.355 4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.863 -2.993 3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.649 -0.528 3.911 1.00 0.00 H new ATOM 0 HD2 TYR A 654 8.126 -2.046 5.770 1.00 0.00 H new ATOM 0 HE1 TYR A 654 11.711 1.308 5.529 1.00 0.00 H new ATOM 0 HE2 TYR A 654 8.193 -0.206 7.393 1.00 0.00 H new ATOM 0 HH TYR A 654 9.149 2.180 7.444 1.00 0.00 H new ATOM 52 N SER A 655 7.313 -1.150 2.999 1.00 0.00 N ATOM 53 CA SER A 655 5.871 -1.007 3.044 1.00 0.00 C ATOM 54 C SER A 655 5.353 -0.373 1.760 1.00 0.00 C ATOM 55 O SER A 655 4.264 0.196 1.722 1.00 0.00 O ATOM 56 CB SER A 655 5.462 -0.189 4.260 1.00 0.00 C ATOM 57 OG SER A 655 6.513 -0.143 5.205 1.00 0.00 O ATOM 0 H SER A 655 7.827 -0.455 3.540 1.00 0.00 H new ATOM 0 HA SER A 655 5.424 -1.997 3.131 1.00 0.00 H new ATOM 0 HB2 SER A 655 5.198 0.823 3.952 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.574 -0.626 4.717 1.00 0.00 H new ATOM 0 HG SER A 655 6.924 -1.029 5.280 1.00 0.00 H new ATOM 63 N ALA A 656 6.139 -0.514 0.704 1.00 0.00 N ATOM 64 CA ALA A 656 5.782 -0.007 -0.601 1.00 0.00 C ATOM 65 C ALA A 656 5.445 -1.170 -1.501 1.00 0.00 C ATOM 66 O ALA A 656 4.547 -1.090 -2.339 1.00 0.00 O ATOM 67 CB ALA A 656 6.926 0.784 -1.209 1.00 0.00 C ATOM 0 H ALA A 656 7.043 -0.985 0.733 1.00 0.00 H new ATOM 0 HA ALA A 656 4.923 0.656 -0.497 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.631 1.154 -2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.170 1.626 -0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.799 0.140 -1.312 1.00 0.00 H new ATOM 73 N GLN A 657 6.188 -2.259 -1.328 1.00 0.00 N ATOM 74 CA GLN A 657 5.973 -3.437 -2.138 1.00 0.00 C ATOM 75 C GLN A 657 4.583 -4.012 -1.906 1.00 0.00 C ATOM 76 O GLN A 657 3.962 -4.522 -2.832 1.00 0.00 O ATOM 77 CB GLN A 657 7.045 -4.492 -1.856 1.00 0.00 C ATOM 78 CG GLN A 657 7.751 -4.993 -3.106 1.00 0.00 C ATOM 79 CD GLN A 657 8.915 -4.111 -3.512 1.00 0.00 C ATOM 80 OE1 GLN A 657 10.075 -4.445 -3.274 1.00 0.00 O ATOM 81 NE2 GLN A 657 8.610 -2.976 -4.130 1.00 0.00 N ATOM 0 H GLN A 657 6.936 -2.343 -0.639 1.00 0.00 H new ATOM 0 HA GLN A 657 6.048 -3.142 -3.185 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.785 -4.072 -1.175 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.585 -5.338 -1.345 1.00 0.00 H new ATOM 0 HG2 GLN A 657 8.111 -6.007 -2.933 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.036 -5.045 -3.927 1.00 0.00 H new ATOM 0 HE21 GLN A 657 7.634 -2.738 -4.307 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.352 -2.342 -4.427 1.00 0.00 H new ATOM 90 N TRP A 658 4.088 -3.908 -0.674 1.00 0.00 N ATOM 91 CA TRP A 658 2.757 -4.408 -0.349 1.00 0.00 C ATOM 92 C TRP A 658 1.724 -3.356 -0.709 1.00 0.00 C ATOM 93 O TRP A 658 0.627 -3.672 -1.168 1.00 0.00 O ATOM 94 CB TRP A 658 2.646 -4.772 1.134 1.00 0.00 C ATOM 95 CG TRP A 658 3.213 -6.118 1.456 1.00 0.00 C ATOM 96 CD1 TRP A 658 2.541 -7.211 1.923 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.578 -6.507 1.332 1.00 0.00 C ATOM 98 NE1 TRP A 658 3.413 -8.260 2.097 1.00 0.00 N ATOM 99 CE2 TRP A 658 4.673 -7.850 1.740 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.728 -5.845 0.913 1.00 0.00 C ATOM 101 CZ2 TRP A 658 5.881 -8.543 1.739 1.00 0.00 C ATOM 102 CZ3 TRP A 658 6.929 -6.531 0.912 1.00 0.00 C ATOM 103 CH2 TRP A 658 6.997 -7.868 1.322 1.00 0.00 C ATOM 0 H TRP A 658 4.586 -3.485 0.109 1.00 0.00 H new ATOM 0 HA TRP A 658 2.576 -5.314 -0.927 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.162 -4.017 1.726 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.597 -4.747 1.430 1.00 0.00 H new ATOM 0 HD1 TRP A 658 1.481 -7.246 2.126 1.00 0.00 H new ATOM 0 HE1 TRP A 658 3.164 -9.189 2.436 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.684 -4.814 0.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 5.936 -9.574 2.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 7.828 -6.027 0.590 1.00 0.00 H new ATOM 0 HH2 TRP A 658 7.949 -8.377 1.309 1.00 0.00 H new ATOM 114 N ALA A 659 2.100 -2.097 -0.519 1.00 0.00 N ATOM 115 CA ALA A 659 1.225 -0.989 -0.846 1.00 0.00 C ATOM 116 C ALA A 659 1.023 -0.917 -2.357 1.00 0.00 C ATOM 117 O ALA A 659 0.069 -0.305 -2.837 1.00 0.00 O ATOM 118 CB ALA A 659 1.794 0.318 -0.304 1.00 0.00 C ATOM 0 H ALA A 659 3.006 -1.823 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 659 0.255 -1.149 -0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 659 1.124 1.140 -0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 659 1.891 0.251 0.780 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.774 0.499 -0.745 1.00 0.00 H new ATOM 124 N GLU A 660 1.926 -1.560 -3.108 1.00 0.00 N ATOM 125 CA GLU A 660 1.834 -1.577 -4.561 1.00 0.00 C ATOM 126 C GLU A 660 0.663 -2.435 -5.017 1.00 0.00 C ATOM 127 O GLU A 660 -0.097 -2.050 -5.906 1.00 0.00 O ATOM 128 CB GLU A 660 3.137 -2.096 -5.175 1.00 0.00 C ATOM 129 CG GLU A 660 4.225 -1.041 -5.276 1.00 0.00 C ATOM 130 CD GLU A 660 4.153 -0.250 -6.568 1.00 0.00 C ATOM 131 OE1 GLU A 660 3.967 -0.873 -7.635 1.00 0.00 O ATOM 132 OE2 GLU A 660 4.282 0.991 -6.513 1.00 0.00 O ATOM 0 H GLU A 660 2.723 -2.071 -2.729 1.00 0.00 H new ATOM 0 HA GLU A 660 1.668 -0.555 -4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.505 -2.929 -4.575 1.00 0.00 H new ATOM 0 HB3 GLU A 660 2.929 -2.488 -6.171 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.143 -0.358 -4.431 1.00 0.00 H new ATOM 0 HG3 GLU A 660 5.200 -1.522 -5.203 1.00 0.00 H new ATOM 139 N TYR A 661 0.518 -3.596 -4.393 1.00 0.00 N ATOM 140 CA TYR A 661 -0.568 -4.510 -4.722 1.00 0.00 C ATOM 141 C TYR A 661 -1.908 -3.862 -4.426 1.00 0.00 C ATOM 142 O TYR A 661 -2.814 -3.864 -5.261 1.00 0.00 O ATOM 143 CB TYR A 661 -0.432 -5.804 -3.920 1.00 0.00 C ATOM 144 CG TYR A 661 0.827 -6.577 -4.229 1.00 0.00 C ATOM 145 CD1 TYR A 661 2.048 -6.212 -3.672 1.00 0.00 C ATOM 146 CD2 TYR A 661 0.794 -7.673 -5.079 1.00 0.00 C ATOM 147 CE1 TYR A 661 3.200 -6.922 -3.956 1.00 0.00 C ATOM 148 CE2 TYR A 661 1.939 -8.388 -5.367 1.00 0.00 C ATOM 149 CZ TYR A 661 3.140 -8.009 -4.803 1.00 0.00 C ATOM 150 OH TYR A 661 4.284 -8.719 -5.088 1.00 0.00 O ATOM 0 H TYR A 661 1.139 -3.928 -3.655 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.513 -4.744 -5.785 1.00 0.00 H new ATOM 0 HB2 TYR A 661 -0.450 -5.566 -2.856 1.00 0.00 H new ATOM 0 HB3 TYR A 661 -1.296 -6.438 -4.120 1.00 0.00 H new ATOM 0 HD1 TYR A 661 2.097 -5.362 -3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -0.144 -7.972 -5.523 1.00 0.00 H new ATOM 0 HE1 TYR A 661 4.142 -6.627 -3.517 1.00 0.00 H new ATOM 0 HE2 TYR A 661 1.895 -9.239 -6.030 1.00 0.00 H new ATOM 0 HH TYR A 661 4.069 -9.454 -5.699 1.00 0.00 H new ATOM 160 N TYR A 662 -2.023 -3.298 -3.231 1.00 0.00 N ATOM 161 CA TYR A 662 -3.244 -2.631 -2.814 1.00 0.00 C ATOM 162 C TYR A 662 -3.649 -1.568 -3.827 1.00 0.00 C ATOM 163 O TYR A 662 -4.832 -1.371 -4.100 1.00 0.00 O ATOM 164 CB TYR A 662 -3.046 -1.981 -1.448 1.00 0.00 C ATOM 165 CG TYR A 662 -2.955 -2.960 -0.301 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.725 -4.117 -0.274 1.00 0.00 C ATOM 167 CD2 TYR A 662 -2.102 -2.716 0.765 1.00 0.00 C ATOM 168 CE1 TYR A 662 -3.644 -5.002 0.784 1.00 0.00 C ATOM 169 CE2 TYR A 662 -2.014 -3.594 1.824 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.788 -4.735 1.831 1.00 0.00 C ATOM 171 OH TYR A 662 -2.703 -5.613 2.887 1.00 0.00 O ATOM 0 H TYR A 662 -1.280 -3.291 -2.532 1.00 0.00 H new ATOM 0 HA TYR A 662 -4.035 -3.378 -2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.136 -1.382 -1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.873 -1.296 -1.261 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -4.397 -4.327 -1.093 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.496 -1.822 0.765 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -4.248 -5.898 0.791 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -1.342 -3.389 2.644 1.00 0.00 H new ATOM 0 HH TYR A 662 -2.053 -5.278 3.540 1.00 0.00 H new ATOM 181 N ARG A 663 -2.653 -0.885 -4.377 1.00 0.00 N ATOM 182 CA ARG A 663 -2.894 0.166 -5.357 1.00 0.00 C ATOM 183 C ARG A 663 -3.415 -0.401 -6.676 1.00 0.00 C ATOM 184 O ARG A 663 -3.832 0.352 -7.555 1.00 0.00 O ATOM 185 CB ARG A 663 -1.610 0.962 -5.602 1.00 0.00 C ATOM 186 CG ARG A 663 -1.724 2.429 -5.221 1.00 0.00 C ATOM 187 CD ARG A 663 -1.366 2.655 -3.761 1.00 0.00 C ATOM 188 NE ARG A 663 -1.580 4.041 -3.353 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.336 4.499 -2.127 1.00 0.00 C ATOM 190 NH1 ARG A 663 -0.870 3.684 -1.188 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.561 5.773 -1.839 1.00 0.00 N ATOM 0 H ARG A 663 -1.669 -1.041 -4.160 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.660 0.827 -4.952 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.797 0.509 -5.034 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.342 0.888 -6.656 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -1.065 3.023 -5.854 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -2.741 2.776 -5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.967 1.996 -3.134 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -0.322 2.386 -3.598 1.00 0.00 H new ATOM 0 HE ARG A 663 -1.937 4.696 -4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -0.697 2.702 -1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -0.685 4.040 -0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -1.921 6.402 -2.557 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -1.374 6.124 -0.900 1.00 0.00 H new ATOM 205 N SER A 664 -3.384 -1.724 -6.821 1.00 0.00 N ATOM 206 CA SER A 664 -3.853 -2.353 -8.050 1.00 0.00 C ATOM 207 C SER A 664 -4.976 -3.351 -7.790 1.00 0.00 C ATOM 208 O SER A 664 -5.766 -3.649 -8.685 1.00 0.00 O ATOM 209 CB SER A 664 -2.695 -3.043 -8.772 1.00 0.00 C ATOM 210 OG SER A 664 -1.541 -2.219 -8.789 1.00 0.00 O ATOM 0 H SER A 664 -3.043 -2.373 -6.112 1.00 0.00 H new ATOM 0 HA SER A 664 -4.254 -1.563 -8.684 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.465 -3.987 -8.278 1.00 0.00 H new ATOM 0 HB3 SER A 664 -2.990 -3.282 -9.794 1.00 0.00 H new ATOM 0 HG SER A 664 -1.132 -2.211 -7.899 1.00 0.00 H new ATOM 216 N VAL A 665 -5.055 -3.861 -6.567 1.00 0.00 N ATOM 217 CA VAL A 665 -6.096 -4.815 -6.215 1.00 0.00 C ATOM 218 C VAL A 665 -7.302 -4.100 -5.612 1.00 0.00 C ATOM 219 O VAL A 665 -7.994 -4.645 -4.752 1.00 0.00 O ATOM 220 CB VAL A 665 -5.579 -5.876 -5.222 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.454 -6.690 -5.847 1.00 0.00 C ATOM 222 CG2 VAL A 665 -5.116 -5.223 -3.930 1.00 0.00 C ATOM 0 H VAL A 665 -4.414 -3.631 -5.807 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.396 -5.318 -7.134 1.00 0.00 H new ATOM 0 HB VAL A 665 -6.400 -6.552 -4.985 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -4.102 -7.433 -5.132 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -4.822 -7.193 -6.741 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.631 -6.027 -6.116 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.755 -5.989 -3.244 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.311 -4.521 -4.145 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -5.950 -4.690 -3.473 1.00 0.00 H new ATOM 232 N GLY A 666 -7.540 -2.869 -6.065 1.00 0.00 N ATOM 233 CA GLY A 666 -8.654 -2.092 -5.555 1.00 0.00 C ATOM 234 C GLY A 666 -8.551 -1.864 -4.070 1.00 0.00 C ATOM 235 O GLY A 666 -9.561 -1.691 -3.386 1.00 0.00 O ATOM 0 H GLY A 666 -6.980 -2.399 -6.776 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.690 -1.131 -6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.588 -2.608 -5.779 1.00 0.00 H new ATOM 239 N LYS A 667 -7.324 -1.846 -3.571 1.00 0.00 N ATOM 240 CA LYS A 667 -7.089 -1.617 -2.157 1.00 0.00 C ATOM 241 C LYS A 667 -6.234 -0.377 -1.955 1.00 0.00 C ATOM 242 O LYS A 667 -5.631 -0.183 -0.899 1.00 0.00 O ATOM 243 CB LYS A 667 -6.426 -2.837 -1.516 1.00 0.00 C ATOM 244 CG LYS A 667 -6.981 -3.180 -0.142 1.00 0.00 C ATOM 245 CD LYS A 667 -7.699 -4.522 -0.144 1.00 0.00 C ATOM 246 CE LYS A 667 -6.873 -5.599 0.540 1.00 0.00 C ATOM 247 NZ LYS A 667 -7.708 -6.463 1.420 1.00 0.00 N ATOM 0 H LYS A 667 -6.479 -1.987 -4.124 1.00 0.00 H new ATOM 0 HA LYS A 667 -8.051 -1.456 -1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -6.552 -3.696 -2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.355 -2.655 -1.431 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -6.168 -3.203 0.583 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -7.671 -2.399 0.177 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -8.659 -4.422 0.362 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -7.910 -4.821 -1.171 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -6.383 -6.215 -0.214 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -6.085 -5.132 1.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -7.108 -7.185 1.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -8.156 -5.880 2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -8.444 -6.929 0.852 1.00 0.00 H new ATOM 261 N ILE A 668 -6.203 0.469 -2.977 1.00 0.00 N ATOM 262 CA ILE A 668 -5.436 1.708 -2.930 1.00 0.00 C ATOM 263 C ILE A 668 -5.706 2.455 -1.636 1.00 0.00 C ATOM 264 O ILE A 668 -4.830 3.134 -1.100 1.00 0.00 O ATOM 265 CB ILE A 668 -5.769 2.634 -4.119 1.00 0.00 C ATOM 266 CG1 ILE A 668 -5.832 1.839 -5.428 1.00 0.00 C ATOM 267 CG2 ILE A 668 -4.744 3.753 -4.221 1.00 0.00 C ATOM 268 CD1 ILE A 668 -7.205 1.835 -6.066 1.00 0.00 C ATOM 0 H ILE A 668 -6.703 0.319 -3.853 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.383 1.431 -2.987 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.750 3.077 -3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.114 2.257 -6.133 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -5.527 0.811 -5.234 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -4.992 4.398 -5.064 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -4.752 4.339 -3.302 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -3.752 3.326 -4.370 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -7.176 1.254 -6.988 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -7.924 1.389 -5.379 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -7.505 2.859 -6.291 1.00 0.00 H new ATOM 280 N GLU A 669 -6.926 2.314 -1.131 1.00 0.00 N ATOM 281 CA GLU A 669 -7.308 2.970 0.113 1.00 0.00 C ATOM 282 C GLU A 669 -6.595 2.324 1.291 1.00 0.00 C ATOM 283 O GLU A 669 -5.820 2.974 1.991 1.00 0.00 O ATOM 284 CB GLU A 669 -8.824 2.913 0.310 1.00 0.00 C ATOM 285 CG GLU A 669 -9.421 4.214 0.821 1.00 0.00 C ATOM 286 CD GLU A 669 -10.887 4.362 0.465 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.189 4.605 -0.722 1.00 0.00 O ATOM 288 OE2 GLU A 669 -11.734 4.235 1.375 1.00 0.00 O ATOM 0 H GLU A 669 -7.663 1.755 -1.561 1.00 0.00 H new ATOM 0 HA GLU A 669 -7.010 4.017 0.056 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.296 2.654 -0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.061 2.114 1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -9.307 4.261 1.904 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -8.863 5.053 0.405 1.00 0.00 H new ATOM 295 N GLU A 670 -6.842 1.036 1.496 1.00 0.00 N ATOM 296 CA GLU A 670 -6.196 0.311 2.581 1.00 0.00 C ATOM 297 C GLU A 670 -4.683 0.364 2.419 1.00 0.00 C ATOM 298 O GLU A 670 -3.939 0.204 3.386 1.00 0.00 O ATOM 299 CB GLU A 670 -6.675 -1.142 2.618 1.00 0.00 C ATOM 300 CG GLU A 670 -8.186 -1.283 2.721 1.00 0.00 C ATOM 301 CD GLU A 670 -8.603 -2.479 3.554 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.522 -2.395 4.797 1.00 0.00 O ATOM 303 OE2 GLU A 670 -9.011 -3.501 2.962 1.00 0.00 O ATOM 0 H GLU A 670 -7.480 0.476 0.930 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.466 0.786 3.524 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.331 -1.652 1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.213 -1.647 3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -8.603 -0.376 3.159 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.608 -1.377 1.720 1.00 0.00 H new ATOM 310 N ALA A 671 -4.231 0.607 1.189 1.00 0.00 N ATOM 311 CA ALA A 671 -2.807 0.699 0.913 1.00 0.00 C ATOM 312 C ALA A 671 -2.195 1.850 1.692 1.00 0.00 C ATOM 313 O ALA A 671 -1.075 1.746 2.188 1.00 0.00 O ATOM 314 CB ALA A 671 -2.560 0.884 -0.576 1.00 0.00 C ATOM 0 H ALA A 671 -4.831 0.742 0.375 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.335 -0.231 1.228 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.488 0.951 -0.761 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.970 0.034 -1.121 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.044 1.800 -0.914 1.00 0.00 H new ATOM 320 N GLU A 672 -2.938 2.953 1.806 1.00 0.00 N ATOM 321 CA GLU A 672 -2.451 4.118 2.539 1.00 0.00 C ATOM 322 C GLU A 672 -1.914 3.703 3.904 1.00 0.00 C ATOM 323 O GLU A 672 -0.984 4.317 4.430 1.00 0.00 O ATOM 324 CB GLU A 672 -3.565 5.156 2.703 1.00 0.00 C ATOM 325 CG GLU A 672 -3.438 6.339 1.756 1.00 0.00 C ATOM 326 CD GLU A 672 -4.472 6.314 0.649 1.00 0.00 C ATOM 327 OE1 GLU A 672 -4.307 5.520 -0.302 1.00 0.00 O ATOM 328 OE2 GLU A 672 -5.449 7.088 0.732 1.00 0.00 O ATOM 0 H GLU A 672 -3.869 3.062 1.404 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.640 4.567 1.966 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.528 4.672 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.562 5.521 3.730 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -3.540 7.265 2.322 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -2.441 6.342 1.316 1.00 0.00 H new ATOM 335 N ALA A 673 -2.495 2.647 4.464 1.00 0.00 N ATOM 336 CA ALA A 673 -2.062 2.140 5.759 1.00 0.00 C ATOM 337 C ALA A 673 -0.651 1.594 5.670 1.00 0.00 C ATOM 338 O ALA A 673 0.292 2.175 6.206 1.00 0.00 O ATOM 339 CB ALA A 673 -3.001 1.048 6.237 1.00 0.00 C ATOM 0 H ALA A 673 -3.265 2.128 4.042 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.079 2.964 6.472 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.666 0.678 7.206 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.009 1.451 6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.003 0.229 5.517 1.00 0.00 H new ATOM 345 N ILE A 674 -0.519 0.475 4.976 1.00 0.00 N ATOM 346 CA ILE A 674 0.771 -0.158 4.795 1.00 0.00 C ATOM 347 C ILE A 674 1.713 0.770 4.034 1.00 0.00 C ATOM 348 O ILE A 674 2.927 0.592 4.062 1.00 0.00 O ATOM 349 CB ILE A 674 0.625 -1.498 4.051 1.00 0.00 C ATOM 350 CG1 ILE A 674 1.998 -2.135 3.807 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.130 -1.290 2.745 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.563 -1.839 2.439 1.00 0.00 C ATOM 0 H ILE A 674 -1.295 -0.013 4.528 1.00 0.00 H new ATOM 0 HA ILE A 674 1.194 -0.359 5.779 1.00 0.00 H new ATOM 0 HB ILE A 674 0.050 -2.186 4.671 1.00 0.00 H new ATOM 0 HG12 ILE A 674 2.695 -1.778 4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.917 -3.215 3.932 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.228 -2.243 2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.121 -0.889 2.958 1.00 0.00 H new ATOM 0 HG23 ILE A 674 0.418 -0.589 2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.535 -2.320 2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 674 1.886 -2.221 1.675 1.00 0.00 H new ATOM 0 HD13 ILE A 674 2.677 -0.762 2.318 1.00 0.00 H new ATOM 364 N GLU A 675 1.148 1.775 3.370 1.00 0.00 N ATOM 365 CA GLU A 675 1.946 2.738 2.631 1.00 0.00 C ATOM 366 C GLU A 675 2.602 3.716 3.597 1.00 0.00 C ATOM 367 O GLU A 675 3.679 4.245 3.324 1.00 0.00 O ATOM 368 CB GLU A 675 1.080 3.492 1.620 1.00 0.00 C ATOM 369 CG GLU A 675 1.876 4.388 0.686 1.00 0.00 C ATOM 370 CD GLU A 675 1.193 5.718 0.429 1.00 0.00 C ATOM 371 OE1 GLU A 675 -0.050 5.733 0.310 1.00 0.00 O ATOM 372 OE2 GLU A 675 1.903 6.742 0.347 1.00 0.00 O ATOM 0 H GLU A 675 0.142 1.940 3.331 1.00 0.00 H new ATOM 0 HA GLU A 675 2.722 2.203 2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.518 2.771 1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 675 0.352 4.098 2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.862 4.567 1.114 1.00 0.00 H new ATOM 0 HG3 GLU A 675 2.029 3.873 -0.263 1.00 0.00 H new ATOM 379 N LYS A 676 1.946 3.948 4.735 1.00 0.00 N ATOM 380 CA LYS A 676 2.476 4.857 5.743 1.00 0.00 C ATOM 381 C LYS A 676 3.660 4.237 6.474 1.00 0.00 C ATOM 382 O LYS A 676 4.375 4.925 7.203 1.00 0.00 O ATOM 383 CB LYS A 676 1.385 5.243 6.744 1.00 0.00 C ATOM 384 CG LYS A 676 0.480 6.364 6.258 1.00 0.00 C ATOM 385 CD LYS A 676 -0.858 6.356 6.982 1.00 0.00 C ATOM 386 CE LYS A 676 -1.205 7.732 7.531 1.00 0.00 C ATOM 387 NZ LYS A 676 -2.579 7.770 8.104 1.00 0.00 N ATOM 0 H LYS A 676 1.052 3.520 4.978 1.00 0.00 H new ATOM 0 HA LYS A 676 2.822 5.756 5.232 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.777 4.365 6.962 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.854 5.546 7.680 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.973 7.324 6.413 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.315 6.260 5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -1.641 6.028 6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -0.826 5.635 7.799 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -0.483 8.009 8.299 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -1.123 8.472 6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.777 8.724 8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -3.270 7.530 7.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -2.650 7.082 8.881 1.00 0.00 H new ATOM 401 N THR A 677 3.895 2.946 6.252 1.00 0.00 N ATOM 402 CA THR A 677 5.031 2.280 6.872 1.00 0.00 C ATOM 403 C THR A 677 6.226 2.371 5.937 1.00 0.00 C ATOM 404 O THR A 677 7.355 2.043 6.305 1.00 0.00 O ATOM 405 CB THR A 677 4.708 0.816 7.194 1.00 0.00 C ATOM 406 OG1 THR A 677 3.624 0.356 6.408 1.00 0.00 O ATOM 407 CG2 THR A 677 4.345 0.593 8.646 1.00 0.00 C ATOM 0 H THR A 677 3.321 2.350 5.656 1.00 0.00 H new ATOM 0 HA THR A 677 5.263 2.776 7.814 1.00 0.00 H new ATOM 0 HB THR A 677 5.620 0.262 6.971 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.688 0.737 5.507 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.128 -0.463 8.809 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.179 0.894 9.280 1.00 0.00 H new ATOM 0 HG23 THR A 677 3.466 1.187 8.897 1.00 0.00 H new ATOM 415 N LEU A 678 5.957 2.833 4.716 1.00 0.00 N ATOM 416 CA LEU A 678 6.980 2.990 3.703 1.00 0.00 C ATOM 417 C LEU A 678 7.872 4.178 4.029 1.00 0.00 C ATOM 418 O LEU A 678 9.051 4.190 3.677 1.00 0.00 O ATOM 419 CB LEU A 678 6.329 3.183 2.332 1.00 0.00 C ATOM 420 CG LEU A 678 7.302 3.251 1.157 1.00 0.00 C ATOM 421 CD1 LEU A 678 7.976 4.613 1.098 1.00 0.00 C ATOM 422 CD2 LEU A 678 8.336 2.142 1.266 1.00 0.00 C ATOM 0 H LEU A 678 5.023 3.106 4.410 1.00 0.00 H new ATOM 0 HA LEU A 678 7.595 2.090 3.683 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.632 2.363 2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 678 5.742 4.101 2.352 1.00 0.00 H new ATOM 0 HG LEU A 678 6.742 3.111 0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 678 8.665 4.642 0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 678 7.220 5.388 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 678 8.527 4.787 2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 678 9.024 2.201 0.422 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.893 2.254 2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.834 1.174 1.257 1.00 0.00 H new ATOM 434 N LYS A 679 7.302 5.178 4.701 1.00 0.00 N ATOM 435 CA LYS A 679 8.056 6.370 5.073 1.00 0.00 C ATOM 436 C LYS A 679 9.240 6.008 5.967 1.00 0.00 C ATOM 437 O LYS A 679 9.197 6.206 7.181 1.00 0.00 O ATOM 438 CB LYS A 679 7.147 7.370 5.790 1.00 0.00 C ATOM 439 CG LYS A 679 7.665 8.799 5.750 1.00 0.00 C ATOM 440 CD LYS A 679 6.964 9.618 4.677 1.00 0.00 C ATOM 441 CE LYS A 679 6.590 11.001 5.186 1.00 0.00 C ATOM 442 NZ LYS A 679 7.791 11.803 5.550 1.00 0.00 N ATOM 0 H LYS A 679 6.326 5.185 4.997 1.00 0.00 H new ATOM 0 HA LYS A 679 8.439 6.827 4.161 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.156 7.338 5.336 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.031 7.063 6.829 1.00 0.00 H new ATOM 0 HG2 LYS A 679 7.516 9.268 6.722 1.00 0.00 H new ATOM 0 HG3 LYS A 679 8.738 8.793 5.561 1.00 0.00 H new ATOM 0 HD2 LYS A 679 7.614 9.713 3.808 1.00 0.00 H new ATOM 0 HD3 LYS A 679 6.066 9.095 4.348 1.00 0.00 H new ATOM 0 HE2 LYS A 679 6.020 11.528 4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 679 5.941 10.904 6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 7.496 12.756 5.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 8.294 11.339 6.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 8.423 11.875 4.727 1.00 0.00 H new