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 Set 1.1: A 655 SER OG : rot 7:sc= -4.8! USER MOD Set 1.2: A 677 THR OG1 : rot 69:sc= 1.28 USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,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 2:sc= 1.01 USER MOD Single : A 667 LYS NZ :NH3+ 172:sc= 0.00668 (180deg=0.00306) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.645 2.531 7.349 1.00 0.00 N ATOM 32 CA TYR A 654 4.692 2.106 5.955 1.00 0.00 C ATOM 33 C TYR A 654 3.297 2.085 5.350 1.00 0.00 C ATOM 34 O TYR A 654 2.792 1.034 4.959 1.00 0.00 O ATOM 35 CB TYR A 654 5.314 0.713 5.849 1.00 0.00 C ATOM 36 CG TYR A 654 4.646 -0.321 6.734 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.496 -0.015 7.464 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.171 -1.602 6.849 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.900 -0.949 8.274 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.572 -2.547 7.661 1.00 0.00 C ATOM 41 CZ TYR A 654 3.436 -2.216 8.372 1.00 0.00 C ATOM 42 OH TYR A 654 2.839 -3.152 9.183 1.00 0.00 O ATOM 0 HA TYR A 654 5.304 2.820 5.404 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.262 0.379 4.813 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.370 0.775 6.111 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.068 0.974 7.390 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.061 -1.864 6.296 1.00 0.00 H new ATOM 0 HE1 TYR A 654 2.013 -0.692 8.834 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.991 -3.539 7.739 1.00 0.00 H new ATOM 0 HH TYR A 654 3.341 -3.992 9.137 1.00 0.00 H new ATOM 52 N SER A 655 2.679 3.250 5.279 1.00 0.00 N ATOM 53 CA SER A 655 1.343 3.370 4.714 1.00 0.00 C ATOM 54 C SER A 655 1.340 4.360 3.560 1.00 0.00 C ATOM 55 O SER A 655 0.343 4.508 2.854 1.00 0.00 O ATOM 56 CB SER A 655 0.348 3.802 5.787 1.00 0.00 C ATOM 57 OG SER A 655 -0.029 2.705 6.598 1.00 0.00 O ATOM 0 H SER A 655 3.080 4.129 5.606 1.00 0.00 H new ATOM 0 HA SER A 655 1.041 2.394 4.333 1.00 0.00 H new ATOM 0 HB2 SER A 655 0.791 4.582 6.406 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.536 4.232 5.317 1.00 0.00 H new ATOM 0 HG SER A 655 0.515 1.924 6.365 1.00 0.00 H new ATOM 63 N ALA A 656 2.471 5.020 3.360 1.00 0.00 N ATOM 64 CA ALA A 656 2.609 5.974 2.276 1.00 0.00 C ATOM 65 C ALA A 656 3.386 5.347 1.148 1.00 0.00 C ATOM 66 O ALA A 656 2.987 5.407 -0.015 1.00 0.00 O ATOM 67 CB ALA A 656 3.320 7.231 2.739 1.00 0.00 C ATOM 0 H ALA A 656 3.306 4.911 3.936 1.00 0.00 H new ATOM 0 HA ALA A 656 1.611 6.249 1.935 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.409 7.927 1.905 1.00 0.00 H new ATOM 0 HB2 ALA A 656 2.749 7.697 3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.314 6.973 3.104 1.00 0.00 H new ATOM 73 N GLN A 657 4.496 4.729 1.508 1.00 0.00 N ATOM 74 CA GLN A 657 5.326 4.071 0.525 1.00 0.00 C ATOM 75 C GLN A 657 4.760 2.692 0.227 1.00 0.00 C ATOM 76 O GLN A 657 5.038 2.105 -0.818 1.00 0.00 O ATOM 77 CB GLN A 657 6.784 3.954 0.988 1.00 0.00 C ATOM 78 CG GLN A 657 7.072 4.663 2.298 1.00 0.00 C ATOM 79 CD GLN A 657 8.546 4.956 2.494 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.381 4.052 2.461 1.00 0.00 O ATOM 81 NE2 GLN A 657 8.874 6.226 2.701 1.00 0.00 N ATOM 0 H GLN A 657 4.839 4.671 2.467 1.00 0.00 H new ATOM 0 HA GLN A 657 5.322 4.679 -0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.038 2.899 1.094 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.434 4.362 0.215 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.513 5.598 2.331 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.715 4.049 3.125 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.149 6.943 2.720 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.851 6.484 2.840 1.00 0.00 H new ATOM 90 N TRP A 658 3.952 2.178 1.154 1.00 0.00 N ATOM 91 CA TRP A 658 3.339 0.878 0.979 1.00 0.00 C ATOM 92 C TRP A 658 2.071 1.026 0.166 1.00 0.00 C ATOM 93 O TRP A 658 1.763 0.192 -0.683 1.00 0.00 O ATOM 94 CB TRP A 658 3.028 0.245 2.332 1.00 0.00 C ATOM 95 CG TRP A 658 4.006 -0.814 2.735 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.725 -1.989 3.368 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.425 -0.794 2.534 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.881 -2.702 3.573 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.937 -1.988 3.070 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.310 0.118 1.952 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.293 -2.293 3.041 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.658 -0.187 1.926 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.138 -1.384 2.467 1.00 0.00 C ATOM 0 H TRP A 658 3.712 2.646 2.028 1.00 0.00 H new ATOM 0 HA TRP A 658 4.034 0.225 0.450 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.014 1.024 3.094 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.028 -0.188 2.300 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.738 -2.312 3.665 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.943 -3.614 4.026 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.947 1.044 1.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.666 -3.217 3.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.352 0.511 1.481 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.197 -1.595 2.431 1.00 0.00 H new ATOM 114 N ALA A 659 1.349 2.113 0.411 1.00 0.00 N ATOM 115 CA ALA A 659 0.133 2.377 -0.327 1.00 0.00 C ATOM 116 C ALA A 659 0.491 2.779 -1.750 1.00 0.00 C ATOM 117 O ALA A 659 -0.235 2.470 -2.694 1.00 0.00 O ATOM 118 CB ALA A 659 -0.689 3.459 0.356 1.00 0.00 C ATOM 0 H ALA A 659 1.587 2.817 1.110 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.477 1.474 -0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.599 3.641 -0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.953 3.135 1.363 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.106 4.378 0.412 1.00 0.00 H new ATOM 124 N GLU A 660 1.640 3.447 -1.899 1.00 0.00 N ATOM 125 CA GLU A 660 2.111 3.861 -3.215 1.00 0.00 C ATOM 126 C GLU A 660 2.192 2.649 -4.129 1.00 0.00 C ATOM 127 O GLU A 660 2.015 2.751 -5.343 1.00 0.00 O ATOM 128 CB GLU A 660 3.480 4.551 -3.124 1.00 0.00 C ATOM 129 CG GLU A 660 4.665 3.600 -3.011 1.00 0.00 C ATOM 130 CD GLU A 660 5.551 3.623 -4.241 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.073 4.056 -5.311 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.724 3.207 -4.135 1.00 0.00 O ATOM 0 H GLU A 660 2.254 3.709 -1.127 1.00 0.00 H new ATOM 0 HA GLU A 660 1.403 4.581 -3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.616 5.176 -4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.480 5.215 -2.260 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.258 3.867 -2.136 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.298 2.586 -2.851 1.00 0.00 H new ATOM 139 N TYR A 661 2.452 1.495 -3.522 1.00 0.00 N ATOM 140 CA TYR A 661 2.547 0.249 -4.260 1.00 0.00 C ATOM 141 C TYR A 661 1.179 -0.155 -4.765 1.00 0.00 C ATOM 142 O TYR A 661 0.939 -0.227 -5.968 1.00 0.00 O ATOM 143 CB TYR A 661 3.128 -0.844 -3.366 1.00 0.00 C ATOM 144 CG TYR A 661 4.622 -0.743 -3.235 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.400 -0.602 -4.366 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.253 -0.773 -1.997 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.765 -0.496 -4.286 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.627 -0.670 -1.900 1.00 0.00 C ATOM 149 CZ TYR A 661 7.382 -0.529 -3.050 1.00 0.00 C ATOM 150 OH TYR A 661 8.751 -0.415 -2.963 1.00 0.00 O ATOM 0 H TYR A 661 2.600 1.401 -2.517 1.00 0.00 H new ATOM 0 HA TYR A 661 3.209 0.389 -5.115 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.674 -0.780 -2.377 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.867 -1.820 -3.774 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.924 -0.575 -5.335 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.662 -0.878 -1.100 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.355 -0.387 -5.184 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.108 -0.699 -0.933 1.00 0.00 H new ATOM 0 HH TYR A 661 9.024 -0.456 -2.023 1.00 0.00 H new ATOM 160 N TYR A 662 0.278 -0.394 -3.828 1.00 0.00 N ATOM 161 CA TYR A 662 -1.084 -0.769 -4.156 1.00 0.00 C ATOM 162 C TYR A 662 -1.748 0.315 -4.986 1.00 0.00 C ATOM 163 O TYR A 662 -2.712 0.057 -5.701 1.00 0.00 O ATOM 164 CB TYR A 662 -1.856 -1.032 -2.869 1.00 0.00 C ATOM 165 CG TYR A 662 -1.080 -1.914 -1.930 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.978 -3.279 -2.150 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.420 -1.371 -0.845 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.238 -4.080 -1.303 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.323 -2.154 0.005 1.00 0.00 C ATOM 170 CZ TYR A 662 0.413 -3.513 -0.225 1.00 0.00 C ATOM 171 OH TYR A 662 1.154 -4.305 0.622 1.00 0.00 O ATOM 0 H TYR A 662 0.468 -0.334 -2.828 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.078 -1.681 -4.753 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.080 -0.085 -2.378 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.810 -1.502 -3.106 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.484 -3.722 -2.995 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.489 -0.309 -0.661 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.169 -5.143 -1.482 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.833 -1.710 0.847 1.00 0.00 H new ATOM 0 HH TYR A 662 1.548 -3.750 1.328 1.00 0.00 H new ATOM 181 N ARG A 663 -1.212 1.529 -4.907 1.00 0.00 N ATOM 182 CA ARG A 663 -1.750 2.638 -5.673 1.00 0.00 C ATOM 183 C ARG A 663 -1.412 2.488 -7.152 1.00 0.00 C ATOM 184 O ARG A 663 -1.917 3.239 -7.989 1.00 0.00 O ATOM 185 CB ARG A 663 -1.219 3.974 -5.146 1.00 0.00 C ATOM 186 CG ARG A 663 -2.300 4.873 -4.568 1.00 0.00 C ATOM 187 CD ARG A 663 -2.203 4.960 -3.053 1.00 0.00 C ATOM 188 NE ARG A 663 -1.266 5.995 -2.623 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.464 7.298 -2.809 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.562 7.730 -3.418 1.00 0.00 N ATOM 191 NH2 ARG A 663 -0.561 8.172 -2.386 1.00 0.00 N ATOM 0 H ARG A 663 -0.410 1.765 -4.323 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.834 2.627 -5.560 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.470 3.780 -4.378 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.715 4.501 -5.957 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.212 5.871 -4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.281 4.491 -4.849 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.189 5.169 -2.638 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.887 3.996 -2.654 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.410 5.702 -2.153 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -3.259 7.062 -3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.708 8.730 -3.558 1.00 0.00 H new ATOM 0 HH21 ARG A 663 0.285 7.846 -1.918 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -0.712 9.171 -2.528 1.00 0.00 H new ATOM 205 N SER A 664 -0.556 1.521 -7.474 1.00 0.00 N ATOM 206 CA SER A 664 -0.167 1.291 -8.856 1.00 0.00 C ATOM 207 C SER A 664 0.317 -0.139 -9.082 1.00 0.00 C ATOM 208 O SER A 664 0.961 -0.435 -10.088 1.00 0.00 O ATOM 209 CB SER A 664 0.896 2.297 -9.268 1.00 0.00 C ATOM 210 OG SER A 664 1.545 1.904 -10.466 1.00 0.00 O ATOM 0 H SER A 664 -0.123 0.890 -6.799 1.00 0.00 H new ATOM 0 HA SER A 664 -1.049 1.429 -9.482 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.438 3.277 -9.405 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.632 2.398 -8.470 1.00 0.00 H new ATOM 0 HG SER A 664 1.142 1.076 -10.800 1.00 0.00 H new ATOM 216 N VAL A 665 -0.025 -1.032 -8.158 1.00 0.00 N ATOM 217 CA VAL A 665 0.347 -2.433 -8.280 1.00 0.00 C ATOM 218 C VAL A 665 -0.896 -3.288 -8.522 1.00 0.00 C ATOM 219 O VAL A 665 -0.797 -4.471 -8.846 1.00 0.00 O ATOM 220 CB VAL A 665 1.115 -2.945 -7.033 1.00 0.00 C ATOM 221 CG1 VAL A 665 0.167 -3.391 -5.923 1.00 0.00 C ATOM 222 CG2 VAL A 665 2.054 -4.078 -7.421 1.00 0.00 C ATOM 0 H VAL A 665 -0.559 -0.808 -7.318 1.00 0.00 H new ATOM 0 HA VAL A 665 1.019 -2.519 -9.134 1.00 0.00 H new ATOM 0 HB VAL A 665 1.702 -2.114 -6.643 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.746 -3.742 -5.069 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.457 -2.551 -5.618 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.467 -4.199 -6.288 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.587 -4.428 -6.537 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.477 -4.899 -7.846 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.772 -3.719 -8.159 1.00 0.00 H new ATOM 232 N GLY A 666 -2.072 -2.671 -8.369 1.00 0.00 N ATOM 233 CA GLY A 666 -3.317 -3.385 -8.581 1.00 0.00 C ATOM 234 C GLY A 666 -4.184 -3.419 -7.340 1.00 0.00 C ATOM 235 O GLY A 666 -4.879 -4.403 -7.089 1.00 0.00 O ATOM 0 H GLY A 666 -2.179 -1.692 -8.103 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.869 -2.913 -9.393 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.098 -4.405 -8.895 1.00 0.00 H new ATOM 239 N LYS A 667 -4.146 -2.343 -6.559 1.00 0.00 N ATOM 240 CA LYS A 667 -4.935 -2.265 -5.336 1.00 0.00 C ATOM 241 C LYS A 667 -5.047 -0.826 -4.835 1.00 0.00 C ATOM 242 O LYS A 667 -4.916 -0.570 -3.641 1.00 0.00 O ATOM 243 CB LYS A 667 -4.307 -3.140 -4.248 1.00 0.00 C ATOM 244 CG LYS A 667 -4.676 -4.611 -4.354 1.00 0.00 C ATOM 245 CD LYS A 667 -3.542 -5.430 -4.949 1.00 0.00 C ATOM 246 CE LYS A 667 -4.064 -6.654 -5.684 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.274 -6.944 -6.913 1.00 0.00 N ATOM 0 H LYS A 667 -3.579 -1.517 -6.751 1.00 0.00 H new ATOM 0 HA LYS A 667 -5.938 -2.627 -5.564 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -3.222 -3.043 -4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.616 -2.767 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -4.924 -4.997 -3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -5.567 -4.720 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -2.966 -4.810 -5.636 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.863 -5.743 -4.156 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -4.031 -7.517 -5.020 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -5.109 -6.498 -5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.573 -7.858 -7.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -3.434 -6.193 -7.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -2.263 -6.985 -6.674 1.00 0.00 H new ATOM 261 N ILE A 668 -5.298 0.113 -5.747 1.00 0.00 N ATOM 262 CA ILE A 668 -5.432 1.522 -5.371 1.00 0.00 C ATOM 263 C ILE A 668 -6.475 1.675 -4.280 1.00 0.00 C ATOM 264 O ILE A 668 -6.198 2.186 -3.195 1.00 0.00 O ATOM 265 CB ILE A 668 -5.839 2.398 -6.576 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.628 2.668 -7.459 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.459 3.714 -6.117 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.102 1.434 -8.152 1.00 0.00 C ATOM 0 H ILE A 668 -5.412 -0.073 -6.743 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.459 1.855 -5.011 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.588 1.855 -7.152 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.894 3.411 -8.210 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.834 3.100 -6.851 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.735 4.309 -6.987 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.348 3.509 -5.521 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.737 4.266 -5.515 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.240 1.700 -8.764 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.804 0.697 -7.406 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.882 1.013 -8.787 1.00 0.00 H new ATOM 280 N GLU A 669 -7.675 1.217 -4.586 1.00 0.00 N ATOM 281 CA GLU A 669 -8.782 1.278 -3.653 1.00 0.00 C ATOM 282 C GLU A 669 -8.372 0.699 -2.306 1.00 0.00 C ATOM 283 O GLU A 669 -8.765 1.202 -1.254 1.00 0.00 O ATOM 284 CB GLU A 669 -9.964 0.516 -4.240 1.00 0.00 C ATOM 285 CG GLU A 669 -11.305 1.195 -4.015 1.00 0.00 C ATOM 286 CD GLU A 669 -12.474 0.331 -4.447 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.546 -0.014 -5.645 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.317 0.001 -3.587 1.00 0.00 O ATOM 0 H GLU A 669 -7.908 0.794 -5.485 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.072 2.316 -3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.807 0.389 -5.311 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.995 -0.482 -3.802 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.411 1.442 -2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.329 2.135 -4.566 1.00 0.00 H new ATOM 295 N GLU A 670 -7.550 -0.340 -2.351 1.00 0.00 N ATOM 296 CA GLU A 670 -7.051 -0.962 -1.136 1.00 0.00 C ATOM 297 C GLU A 670 -5.897 -0.140 -0.588 1.00 0.00 C ATOM 298 O GLU A 670 -5.659 -0.116 0.619 1.00 0.00 O ATOM 299 CB GLU A 670 -6.602 -2.400 -1.406 1.00 0.00 C ATOM 300 CG GLU A 670 -6.953 -3.367 -0.289 1.00 0.00 C ATOM 301 CD GLU A 670 -5.844 -4.362 -0.008 1.00 0.00 C ATOM 302 OE1 GLU A 670 -5.140 -4.751 -0.965 1.00 0.00 O ATOM 303 OE2 GLU A 670 -5.679 -4.752 1.167 1.00 0.00 O ATOM 0 H GLU A 670 -7.216 -0.768 -3.214 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.853 -0.995 -0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.060 -2.747 -2.332 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.523 -2.412 -1.560 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.169 -2.804 0.619 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.862 -3.907 -0.554 1.00 0.00 H new ATOM 310 N ALA A 671 -5.193 0.565 -1.479 1.00 0.00 N ATOM 311 CA ALA A 671 -4.093 1.407 -1.057 1.00 0.00 C ATOM 312 C ALA A 671 -4.618 2.489 -0.131 1.00 0.00 C ATOM 313 O ALA A 671 -3.952 2.879 0.828 1.00 0.00 O ATOM 314 CB ALA A 671 -3.377 2.007 -2.253 1.00 0.00 C ATOM 0 H ALA A 671 -5.370 0.564 -2.484 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.365 0.802 -0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.555 2.635 -1.908 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.984 1.207 -2.880 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.077 2.611 -2.831 1.00 0.00 H new ATOM 320 N GLU A 672 -5.843 2.942 -0.399 1.00 0.00 N ATOM 321 CA GLU A 672 -6.470 3.944 0.446 1.00 0.00 C ATOM 322 C GLU A 672 -6.632 3.381 1.854 1.00 0.00 C ATOM 323 O GLU A 672 -6.726 4.124 2.830 1.00 0.00 O ATOM 324 CB GLU A 672 -7.829 4.356 -0.125 1.00 0.00 C ATOM 325 CG GLU A 672 -7.771 4.782 -1.584 1.00 0.00 C ATOM 326 CD GLU A 672 -9.138 5.122 -2.146 1.00 0.00 C ATOM 327 OE1 GLU A 672 -9.862 4.188 -2.552 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.485 6.321 -2.181 1.00 0.00 O ATOM 0 H GLU A 672 -6.411 2.632 -1.187 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.838 4.831 0.481 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.524 3.522 -0.026 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.230 5.177 0.469 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.117 5.648 -1.680 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.328 3.981 -2.175 1.00 0.00 H new ATOM 335 N ALA A 673 -6.639 2.049 1.945 1.00 0.00 N ATOM 336 CA ALA A 673 -6.758 1.366 3.221 1.00 0.00 C ATOM 337 C ALA A 673 -5.428 1.401 3.956 1.00 0.00 C ATOM 338 O ALA A 673 -5.380 1.559 5.176 1.00 0.00 O ATOM 339 CB ALA A 673 -7.219 -0.070 3.015 1.00 0.00 C ATOM 0 H ALA A 673 -6.563 1.425 1.141 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.505 1.880 3.827 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.303 -0.567 3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.190 -0.073 2.520 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.495 -0.599 2.396 1.00 0.00 H new ATOM 345 N ILE A 674 -4.348 1.273 3.194 1.00 0.00 N ATOM 346 CA ILE A 674 -3.008 1.307 3.754 1.00 0.00 C ATOM 347 C ILE A 674 -2.744 2.666 4.382 1.00 0.00 C ATOM 348 O ILE A 674 -2.184 2.762 5.471 1.00 0.00 O ATOM 349 CB ILE A 674 -1.949 1.008 2.668 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.887 -0.488 2.406 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.570 1.520 3.056 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.553 -0.888 1.124 1.00 0.00 C ATOM 0 H ILE A 674 -4.378 1.144 2.183 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.935 0.537 4.522 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.252 1.532 1.762 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.844 -0.804 2.381 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.360 -1.016 3.234 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.141 1.287 2.263 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.610 2.599 3.202 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.251 1.041 3.981 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.475 -1.967 0.995 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.604 -0.602 1.155 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.065 -0.386 0.288 1.00 0.00 H new ATOM 364 N GLU A 675 -3.167 3.720 3.698 1.00 0.00 N ATOM 365 CA GLU A 675 -2.984 5.068 4.211 1.00 0.00 C ATOM 366 C GLU A 675 -3.503 5.157 5.642 1.00 0.00 C ATOM 367 O GLU A 675 -3.025 5.964 6.439 1.00 0.00 O ATOM 368 CB GLU A 675 -3.697 6.081 3.312 1.00 0.00 C ATOM 369 CG GLU A 675 -2.759 7.095 2.678 1.00 0.00 C ATOM 370 CD GLU A 675 -3.498 8.173 1.912 1.00 0.00 C ATOM 371 OE1 GLU A 675 -3.778 7.965 0.713 1.00 0.00 O ATOM 372 OE2 GLU A 675 -3.797 9.229 2.511 1.00 0.00 O ATOM 0 H GLU A 675 -3.636 3.668 2.794 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.920 5.304 4.213 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.227 5.546 2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.448 6.610 3.899 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.152 7.558 3.456 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -2.075 6.580 2.004 1.00 0.00 H new ATOM 379 N LYS A 676 -4.477 4.306 5.964 1.00 0.00 N ATOM 380 CA LYS A 676 -5.048 4.277 7.305 1.00 0.00 C ATOM 381 C LYS A 676 -4.050 3.703 8.306 1.00 0.00 C ATOM 382 O LYS A 676 -4.035 4.102 9.471 1.00 0.00 O ATOM 383 CB LYS A 676 -6.341 3.456 7.315 1.00 0.00 C ATOM 384 CG LYS A 676 -7.510 4.173 7.972 1.00 0.00 C ATOM 385 CD LYS A 676 -8.323 4.960 6.958 1.00 0.00 C ATOM 386 CE LYS A 676 -7.932 6.430 6.950 1.00 0.00 C ATOM 387 NZ LYS A 676 -8.837 7.240 6.090 1.00 0.00 N ATOM 0 H LYS A 676 -4.884 3.631 5.316 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.279 5.301 7.600 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.610 3.204 6.289 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.161 2.516 7.837 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -8.152 3.445 8.468 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.137 4.847 8.743 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.174 4.538 5.964 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -9.384 4.866 7.189 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -7.956 6.818 7.968 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -6.907 6.531 6.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -8.537 8.236 6.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -8.795 6.887 5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -9.812 7.164 6.444 1.00 0.00 H new ATOM 401 N THR A 677 -3.205 2.780 7.850 1.00 0.00 N ATOM 402 CA THR A 677 -2.200 2.189 8.728 1.00 0.00 C ATOM 403 C THR A 677 -1.183 3.247 9.134 1.00 0.00 C ATOM 404 O THR A 677 -0.516 3.122 10.162 1.00 0.00 O ATOM 405 CB THR A 677 -1.498 0.997 8.064 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.913 0.841 6.720 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.759 -0.312 8.776 1.00 0.00 C ATOM 0 H THR A 677 -3.196 2.430 6.892 1.00 0.00 H new ATOM 0 HA THR A 677 -2.706 1.815 9.618 1.00 0.00 H new ATOM 0 HB THR A 677 -0.434 1.226 8.117 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.567 1.584 6.183 1.00 0.00 H new ATOM 0 HG21 THR A 677 -1.236 -1.117 8.260 1.00 0.00 H new ATOM 0 HG22 THR A 677 -1.399 -0.246 9.803 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.829 -0.517 8.779 1.00 0.00 H new ATOM 415 N LEU A 678 -1.084 4.305 8.328 1.00 0.00 N ATOM 416 CA LEU A 678 -0.168 5.399 8.613 1.00 0.00 C ATOM 417 C LEU A 678 -0.477 5.983 9.985 1.00 0.00 C ATOM 418 O LEU A 678 0.420 6.424 10.704 1.00 0.00 O ATOM 419 CB LEU A 678 -0.281 6.485 7.540 1.00 0.00 C ATOM 420 CG LEU A 678 1.053 7.065 7.060 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.237 6.824 5.569 1.00 0.00 C ATOM 422 CD2 LEU A 678 1.135 8.551 7.375 1.00 0.00 C ATOM 0 H LEU A 678 -1.629 4.423 7.474 1.00 0.00 H new ATOM 0 HA LEU A 678 0.852 5.015 8.608 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.810 6.072 6.681 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.893 7.298 7.931 1.00 0.00 H new ATOM 0 HG LEU A 678 1.858 6.557 7.591 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.190 7.243 5.248 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.226 5.752 5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.426 7.303 5.020 1.00 0.00 H new ATOM 0 HD21 LEU A 678 2.090 8.945 7.026 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.321 9.075 6.873 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.053 8.700 8.452 1.00 0.00 H new ATOM 434 N LYS A 679 -1.759 5.966 10.345 1.00 0.00 N ATOM 435 CA LYS A 679 -2.196 6.478 11.638 1.00 0.00 C ATOM 436 C LYS A 679 -1.449 5.784 12.776 1.00 0.00 C ATOM 437 O LYS A 679 -1.339 6.321 13.878 1.00 0.00 O ATOM 438 CB LYS A 679 -3.703 6.273 11.804 1.00 0.00 C ATOM 439 CG LYS A 679 -4.268 6.901 13.068 1.00 0.00 C ATOM 440 CD LYS A 679 -4.857 8.274 12.791 1.00 0.00 C ATOM 441 CE LYS A 679 -4.675 9.207 13.977 1.00 0.00 C ATOM 442 NZ LYS A 679 -4.594 10.633 13.556 1.00 0.00 N ATOM 0 H LYS A 679 -2.511 5.603 9.759 1.00 0.00 H new ATOM 0 HA LYS A 679 -1.973 7.544 11.676 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.216 6.694 10.939 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.917 5.204 11.813 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -5.037 6.251 13.486 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.481 6.986 13.817 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -4.380 8.705 11.911 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.918 8.177 12.563 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -5.507 9.080 14.670 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -3.767 8.936 14.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -4.470 11.236 14.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -3.785 10.760 12.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -5.471 10.900 13.064 1.00 0.00 H new