USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=9 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 25:sc= -4.44! 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 -1:sc= 0.989 USER MOD Single : A 667 LYS NZ :NH3+ 176:sc= 1.07 (180deg=0.975) USER MOD Single : A 676 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00181) USER MOD Single : A 677 THR OG1 : rot 64:sc= -1.29! USER MOD Single : A 679 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0249) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.739 2.657 7.238 1.00 0.00 N ATOM 32 CA TYR A 654 5.142 2.230 5.900 1.00 0.00 C ATOM 33 C TYR A 654 3.987 2.334 4.906 1.00 0.00 C ATOM 34 O TYR A 654 4.207 2.373 3.697 1.00 0.00 O ATOM 35 CB TYR A 654 5.677 0.793 5.937 1.00 0.00 C ATOM 36 CG TYR A 654 4.632 -0.256 6.270 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.535 0.046 7.073 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.746 -1.555 5.783 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.592 -0.903 7.379 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.798 -2.515 6.088 1.00 0.00 C ATOM 41 CZ TYR A 654 2.723 -2.184 6.886 1.00 0.00 C ATOM 42 OH TYR A 654 1.778 -3.136 7.193 1.00 0.00 O ATOM 0 HA TYR A 654 5.935 2.899 5.565 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.116 0.556 4.968 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.479 0.736 6.673 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.424 1.047 7.463 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.587 -1.817 5.158 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.749 -0.647 8.004 1.00 0.00 H new ATOM 0 HE2 TYR A 654 3.899 -3.519 5.703 1.00 0.00 H new ATOM 0 HH TYR A 654 2.018 -3.985 6.766 1.00 0.00 H new ATOM 52 N SER A 655 2.761 2.382 5.422 1.00 0.00 N ATOM 53 CA SER A 655 1.572 2.482 4.583 1.00 0.00 C ATOM 54 C SER A 655 1.750 3.524 3.485 1.00 0.00 C ATOM 55 O SER A 655 1.156 3.413 2.417 1.00 0.00 O ATOM 56 CB SER A 655 0.358 2.833 5.440 1.00 0.00 C ATOM 57 OG SER A 655 0.740 3.572 6.588 1.00 0.00 O ATOM 0 H SER A 655 2.566 2.353 6.423 1.00 0.00 H new ATOM 0 HA SER A 655 1.415 1.514 4.107 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.352 3.413 4.850 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.152 1.919 5.745 1.00 0.00 H new ATOM 0 HG SER A 655 1.585 4.036 6.412 1.00 0.00 H new ATOM 63 N ALA A 656 2.569 4.535 3.746 1.00 0.00 N ATOM 64 CA ALA A 656 2.805 5.576 2.759 1.00 0.00 C ATOM 65 C ALA A 656 3.466 5.003 1.527 1.00 0.00 C ATOM 66 O ALA A 656 2.876 4.962 0.447 1.00 0.00 O ATOM 67 CB ALA A 656 3.665 6.687 3.338 1.00 0.00 C ATOM 0 H ALA A 656 3.075 4.654 4.623 1.00 0.00 H new ATOM 0 HA ALA A 656 1.839 5.994 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.827 7.454 2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.160 7.128 4.198 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.625 6.278 3.652 1.00 0.00 H new ATOM 73 N GLN A 657 4.697 4.555 1.696 1.00 0.00 N ATOM 74 CA GLN A 657 5.437 3.976 0.591 1.00 0.00 C ATOM 75 C GLN A 657 4.843 2.626 0.209 1.00 0.00 C ATOM 76 O GLN A 657 5.090 2.113 -0.881 1.00 0.00 O ATOM 77 CB GLN A 657 6.916 3.825 0.949 1.00 0.00 C ATOM 78 CG GLN A 657 7.784 3.398 -0.222 1.00 0.00 C ATOM 79 CD GLN A 657 9.263 3.606 0.043 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.951 4.289 -0.716 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.760 3.016 1.124 1.00 0.00 N ATOM 0 H GLN A 657 5.202 4.581 2.582 1.00 0.00 H new ATOM 0 HA GLN A 657 5.360 4.648 -0.264 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.286 4.774 1.338 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.014 3.092 1.750 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.602 2.346 -0.440 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.495 3.962 -1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.153 2.459 1.725 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.749 3.120 1.353 1.00 0.00 H new ATOM 90 N TRP A 658 4.044 2.056 1.109 1.00 0.00 N ATOM 91 CA TRP A 658 3.408 0.778 0.841 1.00 0.00 C ATOM 92 C TRP A 658 2.141 1.000 0.040 1.00 0.00 C ATOM 93 O TRP A 658 1.797 0.199 -0.826 1.00 0.00 O ATOM 94 CB TRP A 658 3.099 0.031 2.141 1.00 0.00 C ATOM 95 CG TRP A 658 4.088 -1.051 2.444 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.818 -2.291 2.945 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.508 -0.992 2.260 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.982 -3.007 3.085 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.032 -2.230 2.671 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.387 -0.014 1.787 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.394 -2.514 2.622 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.738 -0.297 1.741 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.231 -1.539 2.155 1.00 0.00 C ATOM 0 H TRP A 658 3.826 2.458 2.021 1.00 0.00 H new ATOM 0 HA TRP A 658 4.096 0.161 0.262 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.083 0.742 2.967 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.102 -0.404 2.075 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.833 -2.656 3.195 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.053 -3.961 3.439 1.00 0.00 H new ATOM 0 HE3 TRP A 658 6.016 0.947 1.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.776 -3.472 2.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.426 0.453 1.379 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.293 -1.731 2.105 1.00 0.00 H new ATOM 114 N ALA A 659 1.463 2.111 0.308 1.00 0.00 N ATOM 115 CA ALA A 659 0.256 2.436 -0.426 1.00 0.00 C ATOM 116 C ALA A 659 0.631 2.867 -1.835 1.00 0.00 C ATOM 117 O ALA A 659 -0.066 2.549 -2.797 1.00 0.00 O ATOM 118 CB ALA A 659 -0.538 3.524 0.284 1.00 0.00 C ATOM 0 H ALA A 659 1.728 2.791 1.020 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.381 1.553 -0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.438 3.749 -0.288 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.817 3.180 1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.072 4.423 0.369 1.00 0.00 H new ATOM 124 N GLU A 660 1.763 3.571 -1.954 1.00 0.00 N ATOM 125 CA GLU A 660 2.245 4.018 -3.257 1.00 0.00 C ATOM 126 C GLU A 660 2.304 2.837 -4.212 1.00 0.00 C ATOM 127 O GLU A 660 2.124 2.982 -5.421 1.00 0.00 O ATOM 128 CB GLU A 660 3.628 4.680 -3.156 1.00 0.00 C ATOM 129 CG GLU A 660 4.794 3.711 -3.017 1.00 0.00 C ATOM 130 CD GLU A 660 5.802 3.847 -4.142 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.933 4.962 -4.689 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.460 2.839 -4.475 1.00 0.00 O ATOM 0 H GLU A 660 2.355 3.839 -1.168 1.00 0.00 H new ATOM 0 HA GLU A 660 1.548 4.766 -3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.787 5.292 -4.044 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.630 5.354 -2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.293 3.884 -2.064 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.413 2.690 -2.997 1.00 0.00 H new ATOM 139 N TYR A 661 2.547 1.662 -3.644 1.00 0.00 N ATOM 140 CA TYR A 661 2.621 0.443 -4.423 1.00 0.00 C ATOM 141 C TYR A 661 1.243 0.069 -4.920 1.00 0.00 C ATOM 142 O TYR A 661 0.982 0.040 -6.119 1.00 0.00 O ATOM 143 CB TYR A 661 3.203 -0.681 -3.570 1.00 0.00 C ATOM 144 CG TYR A 661 4.701 -0.608 -3.476 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.457 -0.480 -4.624 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.358 -0.653 -2.253 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.825 -0.402 -4.573 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.736 -0.572 -2.185 1.00 0.00 C ATOM 149 CZ TYR A 661 7.467 -0.446 -3.352 1.00 0.00 C ATOM 150 OH TYR A 661 8.839 -0.366 -3.296 1.00 0.00 O ATOM 0 H TYR A 661 2.696 1.533 -2.643 1.00 0.00 H new ATOM 0 HA TYR A 661 3.272 0.602 -5.283 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.776 -0.633 -2.568 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.914 -1.643 -3.994 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.961 -0.440 -5.582 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.784 -0.753 -1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.397 -0.307 -5.484 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.237 -0.607 -1.229 1.00 0.00 H new ATOM 0 HH TYR A 661 9.131 -0.411 -2.362 1.00 0.00 H new ATOM 160 N TYR A 662 0.353 -0.177 -3.980 1.00 0.00 N ATOM 161 CA TYR A 662 -1.018 -0.518 -4.302 1.00 0.00 C ATOM 162 C TYR A 662 -1.678 0.633 -5.046 1.00 0.00 C ATOM 163 O TYR A 662 -2.756 0.481 -5.620 1.00 0.00 O ATOM 164 CB TYR A 662 -1.761 -0.859 -3.017 1.00 0.00 C ATOM 165 CG TYR A 662 -0.939 -1.736 -2.112 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.620 -3.037 -2.469 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.451 -1.244 -0.916 1.00 0.00 C ATOM 168 CE1 TYR A 662 0.157 -3.829 -1.650 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.330 -2.022 -0.090 1.00 0.00 C ATOM 170 CZ TYR A 662 0.633 -3.317 -0.460 1.00 0.00 C ATOM 171 OH TYR A 662 1.413 -4.100 0.361 1.00 0.00 O ATOM 0 H TYR A 662 0.556 -0.147 -2.981 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.046 -1.389 -4.956 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.022 0.061 -2.493 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.696 -1.363 -3.261 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -0.986 -3.437 -3.403 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.686 -0.231 -0.624 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.391 -4.843 -1.938 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.703 -1.621 0.841 1.00 0.00 H new ATOM 0 HH TYR A 662 1.666 -3.588 1.158 1.00 0.00 H new ATOM 181 N ARG A 663 -1.006 1.786 -5.051 1.00 0.00 N ATOM 182 CA ARG A 663 -1.512 2.951 -5.744 1.00 0.00 C ATOM 183 C ARG A 663 -1.276 2.827 -7.242 1.00 0.00 C ATOM 184 O ARG A 663 -1.860 3.570 -8.030 1.00 0.00 O ATOM 185 CB ARG A 663 -0.841 4.238 -5.232 1.00 0.00 C ATOM 186 CG ARG A 663 -1.473 4.858 -3.987 1.00 0.00 C ATOM 187 CD ARG A 663 -2.963 4.588 -3.900 1.00 0.00 C ATOM 188 NE ARG A 663 -3.666 5.610 -3.128 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.827 5.569 -1.807 1.00 0.00 C ATOM 190 NH1 ARG A 663 -3.327 4.565 -1.098 1.00 0.00 N ATOM 191 NH2 ARG A 663 -4.489 6.539 -1.190 1.00 0.00 N ATOM 0 H ARG A 663 -0.112 1.928 -4.581 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.583 3.008 -5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 663 0.205 4.021 -5.017 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.855 4.978 -6.032 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.982 4.462 -3.098 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -1.301 5.934 -3.993 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.381 4.543 -4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -3.127 3.612 -3.442 1.00 0.00 H new ATOM 0 HE ARG A 663 -4.058 6.405 -3.633 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.815 3.817 -1.565 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.455 4.542 -0.086 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -4.874 7.316 -1.728 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -4.613 6.508 -0.178 1.00 0.00 H new ATOM 205 N SER A 664 -0.415 1.895 -7.635 1.00 0.00 N ATOM 206 CA SER A 664 -0.119 1.705 -9.044 1.00 0.00 C ATOM 207 C SER A 664 0.365 0.294 -9.347 1.00 0.00 C ATOM 208 O SER A 664 0.935 0.042 -10.410 1.00 0.00 O ATOM 209 CB SER A 664 0.896 2.739 -9.503 1.00 0.00 C ATOM 210 OG SER A 664 1.449 2.398 -10.762 1.00 0.00 O ATOM 0 H SER A 664 0.083 1.268 -7.004 1.00 0.00 H new ATOM 0 HA SER A 664 -1.046 1.842 -9.600 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.418 3.717 -9.567 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.693 2.821 -8.764 1.00 0.00 H new ATOM 0 HG SER A 664 1.068 1.548 -11.067 1.00 0.00 H new ATOM 216 N VAL A 665 0.102 -0.638 -8.439 1.00 0.00 N ATOM 217 CA VAL A 665 0.480 -2.023 -8.662 1.00 0.00 C ATOM 218 C VAL A 665 -0.764 -2.853 -8.956 1.00 0.00 C ATOM 219 O VAL A 665 -0.669 -3.973 -9.458 1.00 0.00 O ATOM 220 CB VAL A 665 1.260 -2.644 -7.477 1.00 0.00 C ATOM 221 CG1 VAL A 665 2.473 -1.802 -7.126 1.00 0.00 C ATOM 222 CG2 VAL A 665 0.361 -2.847 -6.262 1.00 0.00 C ATOM 0 H VAL A 665 -0.367 -0.460 -7.551 1.00 0.00 H new ATOM 0 HA VAL A 665 1.155 -2.032 -9.518 1.00 0.00 H new ATOM 0 HB VAL A 665 1.611 -3.627 -7.791 1.00 0.00 H new ATOM 0 HG11 VAL A 665 3.004 -2.259 -6.291 1.00 0.00 H new ATOM 0 HG12 VAL A 665 3.136 -1.742 -7.989 1.00 0.00 H new ATOM 0 HG13 VAL A 665 2.151 -0.799 -6.846 1.00 0.00 H new ATOM 0 HG21 VAL A 665 0.941 -3.284 -5.449 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -0.043 -1.886 -5.943 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -0.459 -3.516 -6.524 1.00 0.00 H new ATOM 232 N GLY A 666 -1.940 -2.285 -8.662 1.00 0.00 N ATOM 233 CA GLY A 666 -3.179 -2.995 -8.934 1.00 0.00 C ATOM 234 C GLY A 666 -4.061 -3.162 -7.714 1.00 0.00 C ATOM 235 O GLY A 666 -4.489 -4.273 -7.401 1.00 0.00 O ATOM 0 H GLY A 666 -2.052 -1.360 -8.247 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.734 -2.458 -9.703 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -2.943 -3.979 -9.339 1.00 0.00 H new ATOM 239 N LYS A 667 -4.347 -2.061 -7.028 1.00 0.00 N ATOM 240 CA LYS A 667 -5.199 -2.103 -5.844 1.00 0.00 C ATOM 241 C LYS A 667 -5.264 -0.742 -5.157 1.00 0.00 C ATOM 242 O LYS A 667 -5.262 -0.656 -3.932 1.00 0.00 O ATOM 243 CB LYS A 667 -4.722 -3.172 -4.850 1.00 0.00 C ATOM 244 CG LYS A 667 -3.221 -3.431 -4.872 1.00 0.00 C ATOM 245 CD LYS A 667 -2.905 -4.881 -5.220 1.00 0.00 C ATOM 246 CE LYS A 667 -1.978 -4.984 -6.421 1.00 0.00 C ATOM 247 NZ LYS A 667 -2.500 -5.931 -7.445 1.00 0.00 N ATOM 0 H LYS A 667 -4.003 -1.132 -7.270 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.201 -2.367 -6.181 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.011 -2.869 -3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.242 -4.106 -5.063 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -2.748 -2.771 -5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -2.796 -3.189 -3.898 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -2.443 -5.369 -4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -3.832 -5.415 -5.429 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -1.853 -3.998 -6.869 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -0.992 -5.312 -6.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -1.875 -5.922 -8.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -2.532 -6.891 -7.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -3.458 -5.642 -7.729 1.00 0.00 H new ATOM 261 N ILE A 668 -5.341 0.321 -5.955 1.00 0.00 N ATOM 262 CA ILE A 668 -5.427 1.679 -5.421 1.00 0.00 C ATOM 263 C ILE A 668 -6.516 1.769 -4.366 1.00 0.00 C ATOM 264 O ILE A 668 -6.276 2.188 -3.234 1.00 0.00 O ATOM 265 CB ILE A 668 -5.732 2.699 -6.537 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.471 2.975 -7.336 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.291 3.998 -5.963 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.050 1.823 -8.219 1.00 0.00 C ATOM 0 H ILE A 668 -5.346 0.268 -6.974 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.460 1.914 -4.976 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.491 2.273 -7.194 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.629 3.858 -7.956 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.659 3.210 -6.648 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.496 4.696 -6.775 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.214 3.789 -5.422 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.563 4.438 -5.281 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.142 2.092 -8.759 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.859 0.944 -7.604 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.844 1.602 -8.932 1.00 0.00 H new ATOM 280 N GLU A 669 -7.713 1.366 -4.755 1.00 0.00 N ATOM 281 CA GLU A 669 -8.859 1.384 -3.864 1.00 0.00 C ATOM 282 C GLU A 669 -8.497 0.770 -2.519 1.00 0.00 C ATOM 283 O GLU A 669 -8.677 1.394 -1.472 1.00 0.00 O ATOM 284 CB GLU A 669 -10.008 0.627 -4.518 1.00 0.00 C ATOM 285 CG GLU A 669 -11.369 1.266 -4.296 1.00 0.00 C ATOM 286 CD GLU A 669 -11.611 2.452 -5.209 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.057 2.237 -6.356 1.00 0.00 O ATOM 288 OE2 GLU A 669 -11.355 3.596 -4.779 1.00 0.00 O ATOM 0 H GLU A 669 -7.917 1.019 -5.692 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.167 2.414 -3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.821 0.556 -5.589 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.027 -0.391 -4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -12.147 0.521 -4.460 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.450 1.589 -3.258 1.00 0.00 H new ATOM 295 N GLU A 670 -7.951 -0.438 -2.554 1.00 0.00 N ATOM 296 CA GLU A 670 -7.528 -1.104 -1.335 1.00 0.00 C ATOM 297 C GLU A 670 -6.305 -0.399 -0.775 1.00 0.00 C ATOM 298 O GLU A 670 -6.049 -0.448 0.428 1.00 0.00 O ATOM 299 CB GLU A 670 -7.220 -2.579 -1.600 1.00 0.00 C ATOM 300 CG GLU A 670 -7.182 -3.429 -0.342 1.00 0.00 C ATOM 301 CD GLU A 670 -6.060 -4.449 -0.359 1.00 0.00 C ATOM 302 OE1 GLU A 670 -6.253 -5.533 -0.947 1.00 0.00 O ATOM 303 OE2 GLU A 670 -4.990 -4.162 0.217 1.00 0.00 O ATOM 0 H GLU A 670 -7.792 -0.972 -3.408 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.337 -1.057 -0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.972 -2.982 -2.278 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.259 -2.655 -2.109 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.065 -2.781 0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.135 -3.945 -0.228 1.00 0.00 H new ATOM 310 N ALA A 671 -5.561 0.291 -1.645 1.00 0.00 N ATOM 311 CA ALA A 671 -4.397 1.024 -1.198 1.00 0.00 C ATOM 312 C ALA A 671 -4.831 2.089 -0.211 1.00 0.00 C ATOM 313 O ALA A 671 -4.138 2.365 0.768 1.00 0.00 O ATOM 314 CB ALA A 671 -3.664 1.639 -2.369 1.00 0.00 C ATOM 0 H ALA A 671 -5.749 0.351 -2.646 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.707 0.338 -0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.793 2.185 -2.007 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.342 0.852 -3.050 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.329 2.324 -2.895 1.00 0.00 H new ATOM 320 N GLU A 672 -6.014 2.659 -0.450 1.00 0.00 N ATOM 321 CA GLU A 672 -6.557 3.658 0.455 1.00 0.00 C ATOM 322 C GLU A 672 -6.652 3.059 1.852 1.00 0.00 C ATOM 323 O GLU A 672 -6.611 3.773 2.855 1.00 0.00 O ATOM 324 CB GLU A 672 -7.935 4.125 -0.022 1.00 0.00 C ATOM 325 CG GLU A 672 -7.938 4.655 -1.447 1.00 0.00 C ATOM 326 CD GLU A 672 -9.327 4.687 -2.054 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.060 3.685 -1.912 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.682 5.713 -2.672 1.00 0.00 O ATOM 0 H GLU A 672 -6.604 2.445 -1.254 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.898 4.526 0.474 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.636 3.293 0.049 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.297 4.905 0.648 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.518 5.661 -1.458 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.290 4.032 -2.064 1.00 0.00 H new ATOM 335 N ALA A 673 -6.748 1.729 1.902 1.00 0.00 N ATOM 336 CA ALA A 673 -6.814 1.013 3.162 1.00 0.00 C ATOM 337 C ALA A 673 -5.461 1.066 3.854 1.00 0.00 C ATOM 338 O ALA A 673 -5.377 1.210 5.074 1.00 0.00 O ATOM 339 CB ALA A 673 -7.245 -0.428 2.935 1.00 0.00 C ATOM 0 H ALA A 673 -6.781 1.131 1.077 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.556 1.490 3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.289 -0.950 3.891 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.229 -0.444 2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.526 -0.925 2.284 1.00 0.00 H new ATOM 345 N ILE A 674 -4.400 0.970 3.057 1.00 0.00 N ATOM 346 CA ILE A 674 -3.044 1.030 3.580 1.00 0.00 C ATOM 347 C ILE A 674 -2.814 2.373 4.251 1.00 0.00 C ATOM 348 O ILE A 674 -2.273 2.447 5.349 1.00 0.00 O ATOM 349 CB ILE A 674 -1.997 0.821 2.462 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.808 -0.665 2.194 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.661 1.455 2.823 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.612 -1.167 1.028 1.00 0.00 C ATOM 0 H ILE A 674 -4.457 0.850 2.046 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.927 0.227 4.307 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.370 1.309 1.561 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.752 -0.862 2.010 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.086 -1.226 3.086 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.051 1.289 2.015 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.795 2.526 2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.281 1.005 3.740 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.430 -2.233 0.893 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.672 -1.001 1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.317 -0.631 0.125 1.00 0.00 H new ATOM 364 N GLU A 675 -3.242 3.438 3.585 1.00 0.00 N ATOM 365 CA GLU A 675 -3.090 4.778 4.127 1.00 0.00 C ATOM 366 C GLU A 675 -3.584 4.828 5.571 1.00 0.00 C ATOM 367 O GLU A 675 -3.135 5.655 6.362 1.00 0.00 O ATOM 368 CB GLU A 675 -3.843 5.789 3.261 1.00 0.00 C ATOM 369 CG GLU A 675 -2.953 6.882 2.694 1.00 0.00 C ATOM 370 CD GLU A 675 -3.738 7.955 1.966 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.682 8.511 2.567 1.00 0.00 O ATOM 372 OE2 GLU A 675 -3.409 8.241 0.796 1.00 0.00 O ATOM 0 H GLU A 675 -3.695 3.398 2.672 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.032 5.040 4.120 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.327 5.262 2.439 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.634 6.247 3.855 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.385 7.339 3.504 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -2.230 6.438 2.009 1.00 0.00 H new ATOM 379 N LYS A 676 -4.503 3.926 5.913 1.00 0.00 N ATOM 380 CA LYS A 676 -5.037 3.866 7.268 1.00 0.00 C ATOM 381 C LYS A 676 -3.977 3.370 8.251 1.00 0.00 C ATOM 382 O LYS A 676 -4.016 3.706 9.434 1.00 0.00 O ATOM 383 CB LYS A 676 -6.269 2.956 7.314 1.00 0.00 C ATOM 384 CG LYS A 676 -7.453 3.572 8.039 1.00 0.00 C ATOM 385 CD LYS A 676 -8.259 2.520 8.784 1.00 0.00 C ATOM 386 CE LYS A 676 -9.221 3.154 9.776 1.00 0.00 C ATOM 387 NZ LYS A 676 -8.529 3.588 11.021 1.00 0.00 N ATOM 0 H LYS A 676 -4.890 3.232 5.273 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.331 4.873 7.562 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.566 2.709 6.295 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.001 2.020 7.804 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.098 4.326 8.742 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -8.095 4.083 7.321 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.818 1.915 8.070 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -7.582 1.847 9.311 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.707 4.013 9.312 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -10.006 2.441 10.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -9.222 3.999 11.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -8.072 2.768 11.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -7.808 4.300 10.787 1.00 0.00 H new ATOM 401 N THR A 677 -3.022 2.581 7.760 1.00 0.00 N ATOM 402 CA THR A 677 -1.955 2.067 8.616 1.00 0.00 C ATOM 403 C THR A 677 -1.083 3.213 9.113 1.00 0.00 C ATOM 404 O THR A 677 -0.483 3.129 10.184 1.00 0.00 O ATOM 405 CB THR A 677 -1.095 1.026 7.885 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.702 0.622 6.671 1.00 0.00 O ATOM 407 CG2 THR A 677 -0.852 -0.220 8.706 1.00 0.00 C ATOM 0 H THR A 677 -2.965 2.287 6.785 1.00 0.00 H new ATOM 0 HA THR A 677 -2.421 1.573 9.469 1.00 0.00 H new ATOM 0 HB THR A 677 -0.143 1.522 7.699 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.756 1.388 6.062 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.238 -0.918 8.136 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.336 0.047 9.628 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.806 -0.689 8.947 1.00 0.00 H new ATOM 415 N LEU A 678 -1.029 4.294 8.335 1.00 0.00 N ATOM 416 CA LEU A 678 -0.241 5.462 8.715 1.00 0.00 C ATOM 417 C LEU A 678 -0.656 5.936 10.100 1.00 0.00 C ATOM 418 O LEU A 678 0.168 6.419 10.877 1.00 0.00 O ATOM 419 CB LEU A 678 -0.422 6.592 7.698 1.00 0.00 C ATOM 420 CG LEU A 678 0.558 6.570 6.524 1.00 0.00 C ATOM 421 CD1 LEU A 678 -0.048 5.835 5.340 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.950 7.987 6.132 1.00 0.00 C ATOM 0 H LEU A 678 -1.518 4.384 7.445 1.00 0.00 H new ATOM 0 HA LEU A 678 0.812 5.180 8.731 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.438 6.547 7.305 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.323 7.546 8.216 1.00 0.00 H new ATOM 0 HG LEU A 678 1.458 6.038 6.834 1.00 0.00 H new ATOM 0 HD11 LEU A 678 0.662 5.829 4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 678 -0.279 4.809 5.628 1.00 0.00 H new ATOM 0 HD13 LEU A 678 -0.963 6.339 5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.648 7.953 5.295 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.059 8.543 5.840 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.424 8.481 6.980 1.00 0.00 H new ATOM 434 N LYS A 679 -1.941 5.777 10.408 1.00 0.00 N ATOM 435 CA LYS A 679 -2.467 6.172 11.708 1.00 0.00 C ATOM 436 C LYS A 679 -1.713 5.459 12.831 1.00 0.00 C ATOM 437 O LYS A 679 -1.700 5.920 13.972 1.00 0.00 O ATOM 438 CB LYS A 679 -3.959 5.850 11.795 1.00 0.00 C ATOM 439 CG LYS A 679 -4.592 6.249 13.117 1.00 0.00 C ATOM 440 CD LYS A 679 -6.056 5.843 13.179 1.00 0.00 C ATOM 441 CE LYS A 679 -6.889 6.873 13.925 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.412 7.068 15.322 1.00 0.00 N ATOM 0 H LYS A 679 -2.634 5.378 9.775 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.329 7.247 11.822 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.480 6.359 10.984 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.101 4.780 11.642 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.049 5.781 13.938 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.506 7.327 13.252 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.444 5.723 12.168 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.146 4.875 13.672 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.852 7.824 13.393 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -7.932 6.556 13.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.066 7.700 15.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -6.374 6.149 15.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -5.462 7.491 15.309 1.00 0.00 H new