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 180:sc= 0 USER MOD Single : A 655 SER OG : rot 137:sc= -3.81 USER MOD Single : A 657 GLN : amide:sc= 0 K(o=0,f=-0.7) 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 -60:sc= 0.969 USER MOD Single : A 667 LYS NZ :NH3+ 175:sc= 1.06 (180deg=0.981) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 84:sc= -1.17 USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.940 2.635 7.280 1.00 0.00 N ATOM 32 CA TYR A 654 5.273 2.417 5.874 1.00 0.00 C ATOM 33 C TYR A 654 4.054 2.569 4.964 1.00 0.00 C ATOM 34 O TYR A 654 4.179 2.498 3.745 1.00 0.00 O ATOM 35 CB TYR A 654 5.891 1.023 5.682 1.00 0.00 C ATOM 36 CG TYR A 654 5.070 -0.130 6.242 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.854 0.078 6.893 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.524 -1.441 6.121 1.00 0.00 C ATOM 39 CE1 TYR A 654 3.125 -0.974 7.400 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.795 -2.500 6.629 1.00 0.00 C ATOM 41 CZ TYR A 654 3.597 -2.261 7.268 1.00 0.00 C ATOM 42 OH TYR A 654 2.869 -3.314 7.775 1.00 0.00 O ATOM 0 HA TYR A 654 5.997 3.182 5.593 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.045 0.855 4.616 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.874 1.011 6.152 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.477 1.084 7.001 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.462 -1.634 5.622 1.00 0.00 H new ATOM 0 HE1 TYR A 654 2.185 -0.790 7.900 1.00 0.00 H new ATOM 0 HE2 TYR A 654 5.162 -3.510 6.526 1.00 0.00 H new ATOM 0 HH TYR A 654 3.341 -4.154 7.597 1.00 0.00 H new ATOM 52 N SER A 655 2.880 2.777 5.558 1.00 0.00 N ATOM 53 CA SER A 655 1.640 2.930 4.799 1.00 0.00 C ATOM 54 C SER A 655 1.826 3.831 3.582 1.00 0.00 C ATOM 55 O SER A 655 1.169 3.646 2.559 1.00 0.00 O ATOM 56 CB SER A 655 0.544 3.481 5.716 1.00 0.00 C ATOM 57 OG SER A 655 -0.288 4.409 5.039 1.00 0.00 O ATOM 0 H SER A 655 2.762 2.844 6.569 1.00 0.00 H new ATOM 0 HA SER A 655 1.345 1.949 4.427 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.062 2.658 6.095 1.00 0.00 H new ATOM 0 HB3 SER A 655 1.001 3.964 6.580 1.00 0.00 H new ATOM 0 HG SER A 655 -1.224 4.241 5.275 1.00 0.00 H new ATOM 63 N ALA A 656 2.721 4.799 3.687 1.00 0.00 N ATOM 64 CA ALA A 656 2.969 5.705 2.576 1.00 0.00 C ATOM 65 C ALA A 656 3.599 4.967 1.414 1.00 0.00 C ATOM 66 O ALA A 656 2.998 4.823 0.350 1.00 0.00 O ATOM 67 CB ALA A 656 3.860 6.858 3.005 1.00 0.00 C ATOM 0 H ALA A 656 3.283 4.978 4.520 1.00 0.00 H new ATOM 0 HA ALA A 656 2.009 6.110 2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 656 4.031 7.521 2.157 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.375 7.413 3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.815 6.468 3.358 1.00 0.00 H new ATOM 73 N GLN A 657 4.817 4.504 1.627 1.00 0.00 N ATOM 74 CA GLN A 657 5.534 3.782 0.596 1.00 0.00 C ATOM 75 C GLN A 657 4.879 2.432 0.323 1.00 0.00 C ATOM 76 O GLN A 657 5.097 1.830 -0.729 1.00 0.00 O ATOM 77 CB GLN A 657 6.996 3.584 1.002 1.00 0.00 C ATOM 78 CG GLN A 657 7.951 3.511 -0.177 1.00 0.00 C ATOM 79 CD GLN A 657 8.498 4.869 -0.569 1.00 0.00 C ATOM 80 OE1 GLN A 657 7.766 5.858 -0.608 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.792 4.925 -0.860 1.00 0.00 N ATOM 0 H GLN A 657 5.328 4.615 2.503 1.00 0.00 H new ATOM 0 HA GLN A 657 5.498 4.374 -0.319 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.298 4.405 1.653 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.081 2.667 1.585 1.00 0.00 H new ATOM 0 HG2 GLN A 657 8.779 2.848 0.072 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.436 3.071 -1.031 1.00 0.00 H new ATOM 0 HE21 GLN A 657 10.362 4.080 -0.815 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.216 5.813 -1.129 1.00 0.00 H new ATOM 90 N TRP A 658 4.079 1.951 1.278 1.00 0.00 N ATOM 91 CA TRP A 658 3.409 0.666 1.126 1.00 0.00 C ATOM 92 C TRP A 658 2.071 0.822 0.424 1.00 0.00 C ATOM 93 O TRP A 658 1.604 -0.113 -0.222 1.00 0.00 O ATOM 94 CB TRP A 658 3.209 -0.014 2.484 1.00 0.00 C ATOM 95 CG TRP A 658 4.195 -1.109 2.757 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.942 -2.302 3.371 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.591 -1.114 2.432 1.00 0.00 C ATOM 98 NE1 TRP A 658 5.093 -3.048 3.446 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.118 -2.340 2.876 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.446 -0.202 1.807 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.459 -2.674 2.715 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.776 -0.536 1.648 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.272 -1.764 2.101 1.00 0.00 C ATOM 0 H TRP A 658 3.883 2.431 2.157 1.00 0.00 H new ATOM 0 HA TRP A 658 4.051 0.036 0.510 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.284 0.736 3.271 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.200 -0.425 2.530 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.977 -2.614 3.743 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.172 -3.977 3.859 1.00 0.00 H new ATOM 0 HE3 TRP A 658 6.072 0.748 1.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.844 -3.621 3.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.445 0.162 1.166 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.318 -1.997 1.962 1.00 0.00 H new ATOM 114 N ALA A 659 1.467 2.003 0.508 1.00 0.00 N ATOM 115 CA ALA A 659 0.207 2.225 -0.174 1.00 0.00 C ATOM 116 C ALA A 659 0.518 2.632 -1.597 1.00 0.00 C ATOM 117 O ALA A 659 -0.245 2.369 -2.525 1.00 0.00 O ATOM 118 CB ALA A 659 -0.633 3.284 0.533 1.00 0.00 C ATOM 0 H ALA A 659 1.824 2.803 1.031 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.385 1.310 -0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.570 3.424 -0.006 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.845 2.960 1.552 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.085 4.226 0.559 1.00 0.00 H new ATOM 124 N GLU A 660 1.688 3.251 -1.751 1.00 0.00 N ATOM 125 CA GLU A 660 2.180 3.682 -3.043 1.00 0.00 C ATOM 126 C GLU A 660 2.138 2.529 -4.022 1.00 0.00 C ATOM 127 O GLU A 660 1.839 2.701 -5.203 1.00 0.00 O ATOM 128 CB GLU A 660 3.617 4.177 -2.898 1.00 0.00 C ATOM 129 CG GLU A 660 3.823 5.566 -3.443 1.00 0.00 C ATOM 130 CD GLU A 660 5.159 6.162 -3.045 1.00 0.00 C ATOM 131 OE1 GLU A 660 6.192 5.492 -3.252 1.00 0.00 O ATOM 132 OE2 GLU A 660 5.172 7.299 -2.528 1.00 0.00 O ATOM 0 H GLU A 660 2.317 3.464 -0.977 1.00 0.00 H new ATOM 0 HA GLU A 660 1.550 4.489 -3.416 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.895 4.162 -1.844 1.00 0.00 H new ATOM 0 HB3 GLU A 660 4.286 3.488 -3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.752 5.539 -4.530 1.00 0.00 H new ATOM 0 HG3 GLU A 660 3.021 6.213 -3.087 1.00 0.00 H new ATOM 139 N TYR A 661 2.441 1.349 -3.508 1.00 0.00 N ATOM 140 CA TYR A 661 2.441 0.152 -4.319 1.00 0.00 C ATOM 141 C TYR A 661 1.031 -0.181 -4.755 1.00 0.00 C ATOM 142 O TYR A 661 0.717 -0.195 -5.942 1.00 0.00 O ATOM 143 CB TYR A 661 3.061 -0.991 -3.524 1.00 0.00 C ATOM 144 CG TYR A 661 4.529 -0.765 -3.286 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.366 -0.529 -4.359 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.074 -0.760 -2.010 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.705 -0.302 -4.184 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.423 -0.525 -1.818 1.00 0.00 C ATOM 149 CZ TYR A 661 7.236 -0.296 -2.911 1.00 0.00 C ATOM 150 OH TYR A 661 8.581 -0.063 -2.728 1.00 0.00 O ATOM 0 H TYR A 661 2.690 1.198 -2.530 1.00 0.00 H new ATOM 0 HA TYR A 661 3.036 0.313 -5.218 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.548 -1.091 -2.568 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.919 -1.928 -4.062 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.955 -0.523 -5.358 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.437 -0.942 -1.157 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.342 -0.129 -5.039 1.00 0.00 H new ATOM 0 HE2 TYR A 661 6.838 -0.521 -0.821 1.00 0.00 H new ATOM 0 HH TYR A 661 8.791 -0.092 -1.771 1.00 0.00 H new ATOM 160 N TYR A 662 0.177 -0.424 -3.787 1.00 0.00 N ATOM 161 CA TYR A 662 -1.211 -0.739 -4.062 1.00 0.00 C ATOM 162 C TYR A 662 -1.890 0.404 -4.801 1.00 0.00 C ATOM 163 O TYR A 662 -2.928 0.212 -5.428 1.00 0.00 O ATOM 164 CB TYR A 662 -1.918 -1.054 -2.753 1.00 0.00 C ATOM 165 CG TYR A 662 -1.106 -1.992 -1.911 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.833 -3.282 -2.340 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.575 -1.571 -0.711 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.051 -4.129 -1.585 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.202 -2.404 0.056 1.00 0.00 C ATOM 170 CZ TYR A 662 0.466 -3.687 -0.383 1.00 0.00 C ATOM 171 OH TYR A 662 1.248 -4.526 0.378 1.00 0.00 O ATOM 0 H TYR A 662 0.419 -0.410 -2.796 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.264 -1.614 -4.710 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.099 -0.131 -2.203 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.892 -1.497 -2.960 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.239 -3.628 -3.279 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.774 -0.567 -0.367 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.156 -5.131 -1.931 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.604 -2.058 0.997 1.00 0.00 H new ATOM 0 HH TYR A 662 1.532 -4.060 1.192 1.00 0.00 H new ATOM 181 N ARG A 663 -1.293 1.592 -4.746 1.00 0.00 N ATOM 182 CA ARG A 663 -1.856 2.739 -5.437 1.00 0.00 C ATOM 183 C ARG A 663 -1.394 2.784 -6.891 1.00 0.00 C ATOM 184 O ARG A 663 -1.761 3.692 -7.635 1.00 0.00 O ATOM 185 CB ARG A 663 -1.482 4.043 -4.728 1.00 0.00 C ATOM 186 CG ARG A 663 -2.669 4.749 -4.089 1.00 0.00 C ATOM 187 CD ARG A 663 -2.467 4.954 -2.595 1.00 0.00 C ATOM 188 NE ARG A 663 -2.328 6.368 -2.250 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.200 7.060 -2.393 1.00 0.00 C ATOM 190 NH1 ARG A 663 -0.110 6.475 -2.872 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.163 8.342 -2.054 1.00 0.00 N ATOM 0 H ARG A 663 -0.430 1.780 -4.236 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.941 2.632 -5.421 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.740 3.829 -3.959 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.013 4.716 -5.446 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.820 5.715 -4.571 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.573 4.164 -4.257 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.313 4.530 -2.053 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.578 4.413 -2.272 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.144 6.853 -1.877 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -0.133 5.489 -3.133 1.00 0.00 H new ATOM 0 HH12 ARG A 663 0.751 7.011 -2.979 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -1.998 8.796 -1.684 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -0.299 8.874 -2.163 1.00 0.00 H new ATOM 205 N SER A 664 -0.590 1.804 -7.294 1.00 0.00 N ATOM 206 CA SER A 664 -0.096 1.759 -8.662 1.00 0.00 C ATOM 207 C SER A 664 0.435 0.378 -9.038 1.00 0.00 C ATOM 208 O SER A 664 1.172 0.233 -10.013 1.00 0.00 O ATOM 209 CB SER A 664 0.979 2.818 -8.856 1.00 0.00 C ATOM 210 OG SER A 664 1.689 2.621 -10.066 1.00 0.00 O ATOM 0 H SER A 664 -0.271 1.040 -6.699 1.00 0.00 H new ATOM 0 HA SER A 664 -0.935 1.967 -9.326 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.521 3.807 -8.859 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.674 2.791 -8.017 1.00 0.00 H new ATOM 0 HG SER A 664 2.120 1.741 -10.053 1.00 0.00 H new ATOM 216 N VAL A 665 0.033 -0.641 -8.285 1.00 0.00 N ATOM 217 CA VAL A 665 0.449 -2.006 -8.574 1.00 0.00 C ATOM 218 C VAL A 665 -0.766 -2.869 -8.910 1.00 0.00 C ATOM 219 O VAL A 665 -0.624 -4.016 -9.333 1.00 0.00 O ATOM 220 CB VAL A 665 1.247 -2.647 -7.411 1.00 0.00 C ATOM 221 CG1 VAL A 665 2.434 -1.778 -7.033 1.00 0.00 C ATOM 222 CG2 VAL A 665 0.352 -2.911 -6.202 1.00 0.00 C ATOM 0 H VAL A 665 -0.578 -0.547 -7.474 1.00 0.00 H new ATOM 0 HA VAL A 665 1.117 -1.958 -9.434 1.00 0.00 H new ATOM 0 HB VAL A 665 1.626 -3.610 -7.754 1.00 0.00 H new ATOM 0 HG11 VAL A 665 2.981 -2.246 -6.215 1.00 0.00 H new ATOM 0 HG12 VAL A 665 3.093 -1.668 -7.894 1.00 0.00 H new ATOM 0 HG13 VAL A 665 2.081 -0.796 -6.719 1.00 0.00 H new ATOM 0 HG21 VAL A 665 0.942 -3.361 -5.404 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -0.074 -1.971 -5.852 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -0.452 -3.590 -6.486 1.00 0.00 H new ATOM 232 N GLY A 666 -1.965 -2.301 -8.737 1.00 0.00 N ATOM 233 CA GLY A 666 -3.178 -3.034 -9.051 1.00 0.00 C ATOM 234 C GLY A 666 -4.115 -3.185 -7.867 1.00 0.00 C ATOM 235 O GLY A 666 -4.550 -4.294 -7.556 1.00 0.00 O ATOM 0 H GLY A 666 -2.112 -1.354 -8.388 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.704 -2.523 -9.858 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -2.910 -4.024 -9.421 1.00 0.00 H new ATOM 239 N LYS A 667 -4.443 -2.073 -7.210 1.00 0.00 N ATOM 240 CA LYS A 667 -5.350 -2.106 -6.061 1.00 0.00 C ATOM 241 C LYS A 667 -5.369 -0.770 -5.317 1.00 0.00 C ATOM 242 O LYS A 667 -5.308 -0.737 -4.088 1.00 0.00 O ATOM 243 CB LYS A 667 -4.968 -3.234 -5.093 1.00 0.00 C ATOM 244 CG LYS A 667 -3.467 -3.453 -4.953 1.00 0.00 C ATOM 245 CD LYS A 667 -3.089 -4.912 -5.175 1.00 0.00 C ATOM 246 CE LYS A 667 -2.152 -5.079 -6.362 1.00 0.00 C ATOM 247 NZ LYS A 667 -2.673 -6.067 -7.347 1.00 0.00 N ATOM 0 H LYS A 667 -4.098 -1.144 -7.451 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.351 -2.294 -6.450 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.385 -3.012 -4.111 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.429 -4.161 -5.433 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -2.939 -2.827 -5.672 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.144 -3.140 -3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -2.612 -5.304 -4.277 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -3.992 -5.500 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -2.013 -4.116 -6.853 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -1.172 -5.401 -6.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -2.050 -6.089 -8.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -2.702 -7.010 -6.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -3.632 -5.792 -7.640 1.00 0.00 H new ATOM 261 N ILE A 668 -5.466 0.330 -6.063 1.00 0.00 N ATOM 262 CA ILE A 668 -5.507 1.665 -5.458 1.00 0.00 C ATOM 263 C ILE A 668 -6.559 1.718 -4.370 1.00 0.00 C ATOM 264 O ILE A 668 -6.295 2.137 -3.243 1.00 0.00 O ATOM 265 CB ILE A 668 -5.818 2.755 -6.508 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.571 3.064 -7.320 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.343 4.025 -5.847 1.00 0.00 C ATOM 268 CD1 ILE A 668 -3.989 1.850 -8.000 1.00 0.00 C ATOM 0 H ILE A 668 -5.518 0.326 -7.082 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.522 1.858 -5.034 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.595 2.376 -7.172 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.812 3.814 -8.073 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.818 3.502 -6.665 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.553 4.773 -6.612 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.258 3.799 -5.300 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.594 4.412 -5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.101 2.139 -8.563 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.717 1.108 -7.249 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.727 1.425 -8.680 1.00 0.00 H new ATOM 280 N GLU A 669 -7.751 1.277 -4.724 1.00 0.00 N ATOM 281 CA GLU A 669 -8.865 1.248 -3.800 1.00 0.00 C ATOM 282 C GLU A 669 -8.448 0.593 -2.491 1.00 0.00 C ATOM 283 O GLU A 669 -8.739 1.102 -1.409 1.00 0.00 O ATOM 284 CB GLU A 669 -10.017 0.493 -4.450 1.00 0.00 C ATOM 285 CG GLU A 669 -11.379 1.123 -4.210 1.00 0.00 C ATOM 286 CD GLU A 669 -12.080 0.549 -2.993 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.969 -0.674 -2.766 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.739 1.323 -2.268 1.00 0.00 O ATOM 0 H GLU A 669 -7.972 0.930 -5.657 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.187 2.264 -3.570 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.839 0.433 -5.524 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.028 -0.529 -4.071 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.260 2.199 -4.083 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -12.005 0.973 -5.090 1.00 0.00 H new ATOM 295 N GLU A 670 -7.730 -0.515 -2.601 1.00 0.00 N ATOM 296 CA GLU A 670 -7.233 -1.208 -1.426 1.00 0.00 C ATOM 297 C GLU A 670 -6.037 -0.455 -0.873 1.00 0.00 C ATOM 298 O GLU A 670 -5.757 -0.515 0.325 1.00 0.00 O ATOM 299 CB GLU A 670 -6.847 -2.651 -1.764 1.00 0.00 C ATOM 300 CG GLU A 670 -7.830 -3.344 -2.692 1.00 0.00 C ATOM 301 CD GLU A 670 -7.722 -4.855 -2.634 1.00 0.00 C ATOM 302 OE1 GLU A 670 -6.615 -5.380 -2.873 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.744 -5.512 -2.347 1.00 0.00 O ATOM 0 H GLU A 670 -7.480 -0.951 -3.489 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.021 -1.243 -0.674 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -5.860 -2.655 -2.226 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.769 -3.223 -0.839 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -8.845 -3.046 -2.428 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.655 -3.010 -3.715 1.00 0.00 H new ATOM 310 N ALA A 671 -5.344 0.288 -1.741 1.00 0.00 N ATOM 311 CA ALA A 671 -4.210 1.068 -1.297 1.00 0.00 C ATOM 312 C ALA A 671 -4.676 2.087 -0.276 1.00 0.00 C ATOM 313 O ALA A 671 -3.970 2.388 0.687 1.00 0.00 O ATOM 314 CB ALA A 671 -3.518 1.746 -2.459 1.00 0.00 C ATOM 0 H ALA A 671 -5.552 0.359 -2.737 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.482 0.401 -0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.670 2.324 -2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.165 0.992 -3.162 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.220 2.411 -2.962 1.00 0.00 H new ATOM 320 N GLU A 672 -5.899 2.587 -0.467 1.00 0.00 N ATOM 321 CA GLU A 672 -6.472 3.534 0.475 1.00 0.00 C ATOM 322 C GLU A 672 -6.489 2.903 1.865 1.00 0.00 C ATOM 323 O GLU A 672 -6.492 3.600 2.880 1.00 0.00 O ATOM 324 CB GLU A 672 -7.890 3.926 0.053 1.00 0.00 C ATOM 325 CG GLU A 672 -7.954 4.605 -1.306 1.00 0.00 C ATOM 326 CD GLU A 672 -9.376 4.844 -1.771 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.112 5.579 -1.079 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.755 4.296 -2.827 1.00 0.00 O ATOM 0 H GLU A 672 -6.500 2.352 -1.257 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.864 4.439 0.490 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.514 3.033 0.034 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.312 4.594 0.804 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.427 5.558 -1.257 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.434 3.990 -2.040 1.00 0.00 H new ATOM 335 N ALA A 673 -6.481 1.568 1.889 1.00 0.00 N ATOM 336 CA ALA A 673 -6.477 0.821 3.134 1.00 0.00 C ATOM 337 C ALA A 673 -5.136 0.974 3.840 1.00 0.00 C ATOM 338 O ALA A 673 -5.081 1.116 5.062 1.00 0.00 O ATOM 339 CB ALA A 673 -6.778 -0.648 2.873 1.00 0.00 C ATOM 0 H ALA A 673 -6.477 0.986 1.051 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.256 1.222 3.782 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -6.771 -1.194 3.816 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -7.759 -0.741 2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.020 -1.062 2.209 1.00 0.00 H new ATOM 345 N ILE A 674 -4.056 0.964 3.062 1.00 0.00 N ATOM 346 CA ILE A 674 -2.723 1.125 3.626 1.00 0.00 C ATOM 347 C ILE A 674 -2.602 2.509 4.237 1.00 0.00 C ATOM 348 O ILE A 674 -2.021 2.683 5.301 1.00 0.00 O ATOM 349 CB ILE A 674 -1.606 0.937 2.570 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.525 -0.502 2.097 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.263 1.343 3.132 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.660 -0.891 1.203 1.00 0.00 C ATOM 0 H ILE A 674 -4.079 0.847 2.049 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.593 0.352 4.384 1.00 0.00 H new ATOM 0 HB ILE A 674 -1.858 1.575 1.723 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.585 -0.651 1.566 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.510 -1.163 2.964 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.507 1.203 2.373 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.294 2.392 3.427 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.031 0.728 4.002 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.544 -1.931 0.899 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.602 -0.772 1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.662 -0.253 0.319 1.00 0.00 H new ATOM 364 N GLU A 675 -3.176 3.495 3.563 1.00 0.00 N ATOM 365 CA GLU A 675 -3.142 4.860 4.059 1.00 0.00 C ATOM 366 C GLU A 675 -3.626 4.903 5.507 1.00 0.00 C ATOM 367 O GLU A 675 -3.240 5.784 6.276 1.00 0.00 O ATOM 368 CB GLU A 675 -3.993 5.768 3.171 1.00 0.00 C ATOM 369 CG GLU A 675 -3.190 6.843 2.459 1.00 0.00 C ATOM 370 CD GLU A 675 -4.059 7.764 1.624 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.645 7.286 0.631 1.00 0.00 O ATOM 372 OE2 GLU A 675 -4.150 8.962 1.962 1.00 0.00 O ATOM 0 H GLU A 675 -3.667 3.375 2.677 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.115 5.224 4.029 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.508 5.158 2.428 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.761 6.243 3.781 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.646 7.433 3.196 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -2.446 6.371 1.817 1.00 0.00 H new ATOM 379 N LYS A 676 -4.456 3.927 5.876 1.00 0.00 N ATOM 380 CA LYS A 676 -4.969 3.839 7.236 1.00 0.00 C ATOM 381 C LYS A 676 -3.878 3.343 8.181 1.00 0.00 C ATOM 382 O LYS A 676 -3.865 3.690 9.363 1.00 0.00 O ATOM 383 CB LYS A 676 -6.184 2.908 7.286 1.00 0.00 C ATOM 384 CG LYS A 676 -7.430 3.567 7.855 1.00 0.00 C ATOM 385 CD LYS A 676 -8.349 2.549 8.512 1.00 0.00 C ATOM 386 CE LYS A 676 -9.812 2.918 8.327 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.722 1.883 8.891 1.00 0.00 N ATOM 0 H LYS A 676 -4.784 3.190 5.252 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.281 4.833 7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.399 2.550 6.279 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.937 2.034 7.889 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.142 4.323 8.585 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.967 4.082 7.058 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.165 1.563 8.086 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.121 2.484 9.576 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -10.009 3.876 8.809 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -10.022 3.047 7.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -11.710 2.172 8.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.553 0.975 8.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -10.539 1.778 9.909 1.00 0.00 H new ATOM 401 N THR A 677 -2.950 2.548 7.652 1.00 0.00 N ATOM 402 CA THR A 677 -1.847 2.036 8.456 1.00 0.00 C ATOM 403 C THR A 677 -0.945 3.188 8.877 1.00 0.00 C ATOM 404 O THR A 677 -0.317 3.145 9.932 1.00 0.00 O ATOM 405 CB THR A 677 -1.036 0.980 7.691 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.618 0.698 6.432 1.00 0.00 O ATOM 407 CG2 THR A 677 -0.917 -0.331 8.439 1.00 0.00 C ATOM 0 H THR A 677 -2.941 2.247 6.677 1.00 0.00 H new ATOM 0 HA THR A 677 -2.264 1.555 9.341 1.00 0.00 H new ATOM 0 HB THR A 677 -0.044 1.415 7.573 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.313 1.358 5.775 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.333 -1.036 7.847 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.421 -0.161 9.394 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.911 -0.741 8.615 1.00 0.00 H new ATOM 415 N LEU A 678 -0.901 4.228 8.045 1.00 0.00 N ATOM 416 CA LEU A 678 -0.093 5.405 8.333 1.00 0.00 C ATOM 417 C LEU A 678 -0.416 5.932 9.724 1.00 0.00 C ATOM 418 O LEU A 678 0.458 6.437 10.429 1.00 0.00 O ATOM 419 CB LEU A 678 -0.341 6.493 7.286 1.00 0.00 C ATOM 420 CG LEU A 678 0.919 7.186 6.761 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.394 6.529 5.475 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.658 8.669 6.539 1.00 0.00 C ATOM 0 H LEU A 678 -1.417 4.276 7.166 1.00 0.00 H new ATOM 0 HA LEU A 678 0.959 5.123 8.297 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.872 6.051 6.443 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.999 7.247 7.717 1.00 0.00 H new ATOM 0 HG LEU A 678 1.705 7.083 7.509 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.290 7.035 5.117 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.621 5.480 5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.611 6.600 4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.564 9.146 6.166 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -0.143 8.792 5.811 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.366 9.132 7.482 1.00 0.00 H new ATOM 434 N LYS A 679 -1.680 5.793 10.120 1.00 0.00 N ATOM 435 CA LYS A 679 -2.117 6.238 11.438 1.00 0.00 C ATOM 436 C LYS A 679 -1.262 5.599 12.531 1.00 0.00 C ATOM 437 O LYS A 679 -1.148 6.131 13.635 1.00 0.00 O ATOM 438 CB LYS A 679 -3.590 5.889 11.655 1.00 0.00 C ATOM 439 CG LYS A 679 -4.128 6.331 13.006 1.00 0.00 C ATOM 440 CD LYS A 679 -5.646 6.289 13.043 1.00 0.00 C ATOM 441 CE LYS A 679 -6.216 7.431 13.868 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.494 7.944 13.302 1.00 0.00 N ATOM 0 H LYS A 679 -2.415 5.377 9.548 1.00 0.00 H new ATOM 0 HA LYS A 679 -1.999 7.320 11.491 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.184 6.352 10.867 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.717 4.811 11.558 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -3.726 5.686 13.787 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.786 7.343 13.221 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.037 6.342 12.027 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.974 5.338 13.461 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.383 7.092 14.890 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.489 8.242 13.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.849 8.722 13.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -7.331 8.292 12.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -8.196 7.177 13.280 1.00 0.00 H new