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 157:sc= -4.84! USER MOD Single : A 657 GLN : amide:sc= -0.0301 X(o=-0.03,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 -48:sc= 0.898 USER MOD Single : A 667 LYS NZ :NH3+ 156:sc= -0.104 (180deg=-0.703) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 66:sc= -0.677 USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.782 2.852 7.370 1.00 0.00 N ATOM 32 CA TYR A 654 5.184 2.512 6.006 1.00 0.00 C ATOM 33 C TYR A 654 4.005 2.583 5.040 1.00 0.00 C ATOM 34 O TYR A 654 4.190 2.542 3.825 1.00 0.00 O ATOM 35 CB TYR A 654 5.806 1.110 5.965 1.00 0.00 C ATOM 36 CG TYR A 654 4.839 -0.021 6.275 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.647 0.204 6.962 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.125 -1.326 5.884 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.782 -0.821 7.247 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.256 -2.363 6.168 1.00 0.00 C ATOM 41 CZ TYR A 654 3.086 -2.106 6.850 1.00 0.00 C ATOM 42 OH TYR A 654 2.218 -3.134 7.137 1.00 0.00 O ATOM 0 HA TYR A 654 5.926 3.245 5.690 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.232 0.945 4.976 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.630 1.071 6.678 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.400 1.207 7.276 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.041 -1.532 5.350 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.865 -0.622 7.781 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.493 -3.370 5.857 1.00 0.00 H new ATOM 0 HH TYR A 654 2.580 -3.975 6.787 1.00 0.00 H new ATOM 52 N SER A 655 2.795 2.696 5.584 1.00 0.00 N ATOM 53 CA SER A 655 1.589 2.771 4.770 1.00 0.00 C ATOM 54 C SER A 655 1.751 3.762 3.621 1.00 0.00 C ATOM 55 O SER A 655 1.116 3.620 2.581 1.00 0.00 O ATOM 56 CB SER A 655 0.395 3.164 5.644 1.00 0.00 C ATOM 57 OG SER A 655 -0.492 4.025 4.951 1.00 0.00 O ATOM 0 H SER A 655 2.626 2.738 6.589 1.00 0.00 H new ATOM 0 HA SER A 655 1.412 1.787 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.138 2.267 5.959 1.00 0.00 H new ATOM 0 HB3 SER A 655 0.751 3.657 6.548 1.00 0.00 H new ATOM 0 HG SER A 655 -1.384 3.968 5.353 1.00 0.00 H new ATOM 63 N ALA A 656 2.602 4.761 3.809 1.00 0.00 N ATOM 64 CA ALA A 656 2.826 5.756 2.772 1.00 0.00 C ATOM 65 C ALA A 656 3.487 5.133 1.563 1.00 0.00 C ATOM 66 O ALA A 656 2.885 5.029 0.494 1.00 0.00 O ATOM 67 CB ALA A 656 3.678 6.899 3.295 1.00 0.00 C ATOM 0 H ALA A 656 3.144 4.903 4.662 1.00 0.00 H new ATOM 0 HA ALA A 656 1.854 6.151 2.475 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.832 7.631 2.502 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.172 7.375 4.135 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.643 6.513 3.625 1.00 0.00 H new ATOM 73 N GLN A 657 4.729 4.719 1.737 1.00 0.00 N ATOM 74 CA GLN A 657 5.467 4.106 0.652 1.00 0.00 C ATOM 75 C GLN A 657 4.883 2.740 0.316 1.00 0.00 C ATOM 76 O GLN A 657 5.123 2.200 -0.762 1.00 0.00 O ATOM 77 CB GLN A 657 6.948 3.978 1.011 1.00 0.00 C ATOM 78 CG GLN A 657 7.877 4.123 -0.183 1.00 0.00 C ATOM 79 CD GLN A 657 9.195 3.400 0.012 1.00 0.00 C ATOM 80 OE1 GLN A 657 10.147 3.956 0.559 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.257 2.150 -0.437 1.00 0.00 N ATOM 0 H GLN A 657 5.244 4.796 2.614 1.00 0.00 H new ATOM 0 HA GLN A 657 5.380 4.747 -0.226 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.201 4.736 1.752 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.118 3.008 1.477 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.382 3.734 -1.073 1.00 0.00 H new ATOM 0 HG3 GLN A 657 8.070 5.181 -0.362 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.443 1.728 -0.884 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.118 1.613 -0.334 1.00 0.00 H new ATOM 90 N TRP A 658 4.102 2.183 1.240 1.00 0.00 N ATOM 91 CA TRP A 658 3.482 0.892 1.009 1.00 0.00 C ATOM 92 C TRP A 658 2.192 1.074 0.236 1.00 0.00 C ATOM 93 O TRP A 658 1.848 0.255 -0.613 1.00 0.00 O ATOM 94 CB TRP A 658 3.221 0.152 2.323 1.00 0.00 C ATOM 95 CG TRP A 658 4.228 -0.920 2.597 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.986 -2.163 3.109 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.641 -0.848 2.368 1.00 0.00 C ATOM 98 NE1 TRP A 658 5.161 -2.868 3.210 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.190 -2.081 2.762 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.494 0.139 1.868 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.552 -2.351 2.670 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.846 -0.130 1.778 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.364 -1.367 2.177 1.00 0.00 C ATOM 0 H TRP A 658 3.889 2.605 2.144 1.00 0.00 H new ATOM 0 HA TRP A 658 4.170 0.283 0.422 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.227 0.868 3.145 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.225 -0.291 2.293 1.00 0.00 H new ATOM 0 HD1 TRP A 658 3.013 -2.537 3.393 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.253 -3.821 3.561 1.00 0.00 H new ATOM 0 HE3 TRP A 658 6.103 1.096 1.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.954 -3.305 2.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.514 0.627 1.393 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.425 -1.548 2.094 1.00 0.00 H new ATOM 114 N ALA A 659 1.490 2.170 0.507 1.00 0.00 N ATOM 115 CA ALA A 659 0.258 2.448 -0.206 1.00 0.00 C ATOM 116 C ALA A 659 0.588 2.892 -1.622 1.00 0.00 C ATOM 117 O ALA A 659 -0.162 2.614 -2.557 1.00 0.00 O ATOM 118 CB ALA A 659 -0.571 3.504 0.514 1.00 0.00 C ATOM 0 H ALA A 659 1.751 2.867 1.204 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.341 1.538 -0.244 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.488 3.690 -0.045 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.821 3.150 1.514 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.002 4.428 0.589 1.00 0.00 H new ATOM 124 N GLU A 660 1.735 3.563 -1.781 1.00 0.00 N ATOM 125 CA GLU A 660 2.167 4.015 -3.098 1.00 0.00 C ATOM 126 C GLU A 660 2.215 2.834 -4.051 1.00 0.00 C ATOM 127 O GLU A 660 1.995 2.974 -5.254 1.00 0.00 O ATOM 128 CB GLU A 660 3.537 4.707 -3.039 1.00 0.00 C ATOM 129 CG GLU A 660 4.728 3.761 -2.925 1.00 0.00 C ATOM 130 CD GLU A 660 5.718 3.925 -4.063 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.722 5.001 -4.698 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.490 2.976 -4.318 1.00 0.00 O ATOM 0 H GLU A 660 2.371 3.800 -1.020 1.00 0.00 H new ATOM 0 HA GLU A 660 1.446 4.748 -3.459 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.659 5.316 -3.935 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.548 5.387 -2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.237 3.938 -1.978 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.369 2.732 -2.907 1.00 0.00 H new ATOM 139 N TYR A 661 2.493 1.665 -3.489 1.00 0.00 N ATOM 140 CA TYR A 661 2.557 0.446 -4.267 1.00 0.00 C ATOM 141 C TYR A 661 1.169 0.061 -4.734 1.00 0.00 C ATOM 142 O TYR A 661 0.872 0.058 -5.926 1.00 0.00 O ATOM 143 CB TYR A 661 3.159 -0.678 -3.425 1.00 0.00 C ATOM 144 CG TYR A 661 4.662 -0.623 -3.371 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.397 -0.624 -4.540 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.342 -0.560 -2.162 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.769 -0.565 -4.521 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.722 -0.495 -2.127 1.00 0.00 C ATOM 149 CZ TYR A 661 7.433 -0.498 -3.312 1.00 0.00 C ATOM 150 OH TYR A 661 8.807 -0.432 -3.289 1.00 0.00 O ATOM 0 H TYR A 661 2.678 1.541 -2.494 1.00 0.00 H new ATOM 0 HA TYR A 661 3.190 0.611 -5.139 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.761 -0.620 -2.412 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.849 -1.639 -3.835 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.883 -0.672 -5.488 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.785 -0.562 -1.237 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.326 -0.571 -5.447 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.241 -0.442 -1.181 1.00 0.00 H new ATOM 0 HH TYR A 661 9.117 -0.389 -2.360 1.00 0.00 H new ATOM 160 N TYR A 662 0.319 -0.242 -3.774 1.00 0.00 N ATOM 161 CA TYR A 662 -1.055 -0.619 -4.054 1.00 0.00 C ATOM 162 C TYR A 662 -1.771 0.477 -4.825 1.00 0.00 C ATOM 163 O TYR A 662 -2.786 0.227 -5.470 1.00 0.00 O ATOM 164 CB TYR A 662 -1.761 -0.933 -2.743 1.00 0.00 C ATOM 165 CG TYR A 662 -0.915 -1.815 -1.868 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.686 -3.141 -2.198 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.309 -1.304 -0.738 1.00 0.00 C ATOM 168 CE1 TYR A 662 0.124 -3.937 -1.417 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.496 -2.085 0.055 1.00 0.00 C ATOM 170 CZ TYR A 662 0.714 -3.406 -0.286 1.00 0.00 C ATOM 171 OH TYR A 662 1.525 -4.193 0.500 1.00 0.00 O ATOM 0 H TYR A 662 0.558 -0.235 -2.782 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.068 -1.509 -4.683 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -1.988 -0.005 -2.218 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.712 -1.424 -2.948 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.149 -3.557 -3.080 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.471 -0.270 -0.472 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.296 -4.968 -1.687 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.956 -1.669 0.939 1.00 0.00 H new ATOM 0 HH TYR A 662 1.860 -3.666 1.255 1.00 0.00 H new ATOM 181 N ARG A 663 -1.224 1.689 -4.781 1.00 0.00 N ATOM 182 CA ARG A 663 -1.813 2.796 -5.508 1.00 0.00 C ATOM 183 C ARG A 663 -1.360 2.786 -6.965 1.00 0.00 C ATOM 184 O ARG A 663 -1.744 3.657 -7.746 1.00 0.00 O ATOM 185 CB ARG A 663 -1.452 4.133 -4.856 1.00 0.00 C ATOM 186 CG ARG A 663 -2.601 4.764 -4.086 1.00 0.00 C ATOM 187 CD ARG A 663 -2.301 4.835 -2.598 1.00 0.00 C ATOM 188 NE ARG A 663 -3.463 5.266 -1.824 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.889 6.525 -1.766 1.00 0.00 C ATOM 190 NH1 ARG A 663 -3.254 7.480 -2.432 1.00 0.00 N ATOM 191 NH2 ARG A 663 -4.955 6.831 -1.038 1.00 0.00 N ATOM 0 H ARG A 663 -0.383 1.922 -4.254 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.896 2.677 -5.476 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.611 3.982 -4.179 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.119 4.826 -5.628 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.789 5.767 -4.469 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.510 4.185 -4.248 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.975 3.856 -2.247 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.475 5.526 -2.427 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.978 4.560 -1.297 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.434 7.251 -2.993 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.586 8.443 -2.383 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -5.448 6.101 -0.523 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -5.282 7.796 -0.993 1.00 0.00 H new ATOM 205 N SER A 664 -0.545 1.798 -7.330 1.00 0.00 N ATOM 206 CA SER A 664 -0.055 1.695 -8.695 1.00 0.00 C ATOM 207 C SER A 664 0.472 0.298 -9.016 1.00 0.00 C ATOM 208 O SER A 664 1.187 0.110 -10.000 1.00 0.00 O ATOM 209 CB SER A 664 1.022 2.742 -8.935 1.00 0.00 C ATOM 210 OG SER A 664 1.705 2.510 -10.154 1.00 0.00 O ATOM 0 H SER A 664 -0.215 1.065 -6.702 1.00 0.00 H new ATOM 0 HA SER A 664 -0.895 1.878 -9.365 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.570 3.734 -8.952 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.734 2.730 -8.109 1.00 0.00 H new ATOM 0 HG SER A 664 1.962 1.566 -10.211 1.00 0.00 H new ATOM 216 N VAL A 665 0.092 -0.687 -8.207 1.00 0.00 N ATOM 217 CA VAL A 665 0.507 -2.063 -8.448 1.00 0.00 C ATOM 218 C VAL A 665 -0.703 -2.928 -8.790 1.00 0.00 C ATOM 219 O VAL A 665 -0.556 -4.080 -9.201 1.00 0.00 O ATOM 220 CB VAL A 665 1.272 -2.679 -7.249 1.00 0.00 C ATOM 221 CG1 VAL A 665 2.459 -1.812 -6.867 1.00 0.00 C ATOM 222 CG2 VAL A 665 0.350 -2.904 -6.053 1.00 0.00 C ATOM 0 H VAL A 665 -0.498 -0.558 -7.385 1.00 0.00 H new ATOM 0 HA VAL A 665 1.196 -2.039 -9.292 1.00 0.00 H new ATOM 0 HB VAL A 665 1.647 -3.654 -7.559 1.00 0.00 H new ATOM 0 HG11 VAL A 665 2.982 -2.262 -6.023 1.00 0.00 H new ATOM 0 HG12 VAL A 665 3.139 -1.732 -7.715 1.00 0.00 H new ATOM 0 HG13 VAL A 665 2.109 -0.818 -6.588 1.00 0.00 H new ATOM 0 HG21 VAL A 665 0.920 -3.337 -5.231 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -0.076 -1.951 -5.738 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -0.453 -3.585 -6.336 1.00 0.00 H new ATOM 232 N GLY A 666 -1.902 -2.360 -8.638 1.00 0.00 N ATOM 233 CA GLY A 666 -3.112 -3.096 -8.959 1.00 0.00 C ATOM 234 C GLY A 666 -4.078 -3.208 -7.794 1.00 0.00 C ATOM 235 O GLY A 666 -4.642 -4.276 -7.557 1.00 0.00 O ATOM 0 H GLY A 666 -2.053 -1.409 -8.300 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.615 -2.606 -9.793 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -2.841 -4.097 -9.294 1.00 0.00 H new ATOM 239 N LYS A 667 -4.281 -2.111 -7.068 1.00 0.00 N ATOM 240 CA LYS A 667 -5.201 -2.118 -5.933 1.00 0.00 C ATOM 241 C LYS A 667 -5.248 -0.761 -5.230 1.00 0.00 C ATOM 242 O LYS A 667 -5.172 -0.688 -4.004 1.00 0.00 O ATOM 243 CB LYS A 667 -4.808 -3.212 -4.933 1.00 0.00 C ATOM 244 CG LYS A 667 -3.329 -3.217 -4.579 1.00 0.00 C ATOM 245 CD LYS A 667 -2.627 -4.454 -5.117 1.00 0.00 C ATOM 246 CE LYS A 667 -2.831 -5.651 -4.205 1.00 0.00 C ATOM 247 NZ LYS A 667 -4.022 -6.454 -4.599 1.00 0.00 N ATOM 0 H LYS A 667 -3.826 -1.215 -7.242 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.197 -2.326 -6.323 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.390 -3.083 -4.020 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.076 -4.184 -5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -2.854 -2.324 -4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.214 -3.175 -3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.006 -4.685 -6.112 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -1.561 -4.252 -5.221 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -1.943 -6.282 -4.231 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -2.948 -5.308 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.912 -7.429 -4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -4.877 -6.034 -4.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -4.109 -6.460 -5.635 1.00 0.00 H new ATOM 261 N ILE A 668 -5.388 0.312 -6.009 1.00 0.00 N ATOM 262 CA ILE A 668 -5.463 1.662 -5.445 1.00 0.00 C ATOM 263 C ILE A 668 -6.521 1.719 -4.362 1.00 0.00 C ATOM 264 O ILE A 668 -6.270 2.164 -3.242 1.00 0.00 O ATOM 265 CB ILE A 668 -5.800 2.712 -6.527 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.562 3.028 -7.349 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.357 3.988 -5.904 1.00 0.00 C ATOM 268 CD1 ILE A 668 -3.953 1.810 -7.999 1.00 0.00 C ATOM 0 H ILE A 668 -5.452 0.275 -7.026 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.484 1.893 -5.026 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.567 2.293 -7.179 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.822 3.752 -8.121 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.818 3.499 -6.707 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.585 4.708 -6.690 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.267 3.756 -5.351 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.618 4.414 -5.225 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.073 2.104 -8.571 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.663 1.094 -7.230 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.682 1.351 -8.666 1.00 0.00 H new ATOM 280 N GLU A 669 -7.705 1.251 -4.712 1.00 0.00 N ATOM 281 CA GLU A 669 -8.823 1.221 -3.792 1.00 0.00 C ATOM 282 C GLU A 669 -8.405 0.584 -2.477 1.00 0.00 C ATOM 283 O GLU A 669 -8.744 1.073 -1.399 1.00 0.00 O ATOM 284 CB GLU A 669 -9.965 0.449 -4.438 1.00 0.00 C ATOM 285 CG GLU A 669 -11.334 1.067 -4.207 1.00 0.00 C ATOM 286 CD GLU A 669 -12.432 0.355 -4.972 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.458 -0.894 -4.949 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.267 1.046 -5.593 1.00 0.00 O ATOM 0 H GLU A 669 -7.917 0.883 -5.639 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.156 2.236 -3.574 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.784 0.382 -5.511 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.967 -0.570 -4.050 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.564 1.043 -3.142 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.310 2.115 -4.504 1.00 0.00 H new ATOM 295 N GLU A 670 -7.632 -0.489 -2.574 1.00 0.00 N ATOM 296 CA GLU A 670 -7.128 -1.164 -1.391 1.00 0.00 C ATOM 297 C GLU A 670 -5.968 -0.369 -0.819 1.00 0.00 C ATOM 298 O GLU A 670 -5.713 -0.410 0.385 1.00 0.00 O ATOM 299 CB GLU A 670 -6.685 -2.590 -1.726 1.00 0.00 C ATOM 300 CG GLU A 670 -6.838 -3.562 -0.568 1.00 0.00 C ATOM 301 CD GLU A 670 -6.291 -4.940 -0.888 1.00 0.00 C ATOM 302 OE1 GLU A 670 -5.099 -5.035 -1.251 1.00 0.00 O ATOM 303 OE2 GLU A 670 -7.053 -5.923 -0.776 1.00 0.00 O ATOM 0 H GLU A 670 -7.342 -0.908 -3.458 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.925 -1.228 -0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.267 -2.953 -2.573 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.641 -2.573 -2.040 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.322 -3.164 0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.893 -3.646 -0.305 1.00 0.00 H new ATOM 310 N ALA A 671 -5.279 0.386 -1.680 1.00 0.00 N ATOM 311 CA ALA A 671 -4.179 1.207 -1.222 1.00 0.00 C ATOM 312 C ALA A 671 -4.697 2.224 -0.221 1.00 0.00 C ATOM 313 O ALA A 671 -4.013 2.566 0.743 1.00 0.00 O ATOM 314 CB ALA A 671 -3.485 1.889 -2.385 1.00 0.00 C ATOM 0 H ALA A 671 -5.467 0.439 -2.681 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.439 0.572 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.663 2.499 -2.011 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.095 1.135 -3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.197 2.524 -2.912 1.00 0.00 H new ATOM 320 N GLU A 672 -5.935 2.676 -0.432 1.00 0.00 N ATOM 321 CA GLU A 672 -6.554 3.617 0.486 1.00 0.00 C ATOM 322 C GLU A 672 -6.630 2.986 1.873 1.00 0.00 C ATOM 323 O GLU A 672 -6.667 3.682 2.887 1.00 0.00 O ATOM 324 CB GLU A 672 -7.953 4.004 0.002 1.00 0.00 C ATOM 325 CG GLU A 672 -7.976 4.553 -1.414 1.00 0.00 C ATOM 326 CD GLU A 672 -9.382 4.690 -1.964 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.297 5.020 -1.181 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.569 4.465 -3.179 1.00 0.00 O ATOM 0 H GLU A 672 -6.519 2.405 -1.224 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.950 4.524 0.530 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.601 3.129 0.054 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.369 4.750 0.679 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.487 5.527 -1.430 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.398 3.896 -2.064 1.00 0.00 H new ATOM 335 N ALA A 673 -6.629 1.652 1.899 1.00 0.00 N ATOM 336 CA ALA A 673 -6.672 0.911 3.148 1.00 0.00 C ATOM 337 C ALA A 673 -5.342 1.034 3.873 1.00 0.00 C ATOM 338 O ALA A 673 -5.299 1.225 5.088 1.00 0.00 O ATOM 339 CB ALA A 673 -7.009 -0.551 2.889 1.00 0.00 C ATOM 0 H ALA A 673 -6.599 1.067 1.064 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.453 1.333 3.780 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.037 -1.091 3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -7.982 -0.619 2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.249 -0.991 2.243 1.00 0.00 H new ATOM 345 N ILE A 674 -4.255 0.944 3.113 1.00 0.00 N ATOM 346 CA ILE A 674 -2.920 1.069 3.678 1.00 0.00 C ATOM 347 C ILE A 674 -2.772 2.426 4.343 1.00 0.00 C ATOM 348 O ILE A 674 -2.254 2.532 5.448 1.00 0.00 O ATOM 349 CB ILE A 674 -1.828 0.901 2.599 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.684 -0.564 2.229 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.489 1.441 3.073 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.504 -0.959 1.037 1.00 0.00 C ATOM 0 H ILE A 674 -4.274 0.785 2.106 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.792 0.276 4.415 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.135 1.473 1.723 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.635 -0.779 2.027 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.976 -1.177 3.081 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.256 1.306 2.289 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.586 2.502 3.303 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.176 0.903 3.967 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.354 -2.018 0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.558 -0.775 1.244 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.196 -0.371 0.172 1.00 0.00 H new ATOM 364 N GLU A 675 -3.247 3.463 3.665 1.00 0.00 N ATOM 365 CA GLU A 675 -3.177 4.811 4.202 1.00 0.00 C ATOM 366 C GLU A 675 -3.677 4.831 5.644 1.00 0.00 C ATOM 367 O GLU A 675 -3.248 5.656 6.450 1.00 0.00 O ATOM 368 CB GLU A 675 -3.987 5.771 3.328 1.00 0.00 C ATOM 369 CG GLU A 675 -3.151 6.885 2.719 1.00 0.00 C ATOM 370 CD GLU A 675 -3.989 7.886 1.947 1.00 0.00 C ATOM 371 OE1 GLU A 675 -5.122 7.536 1.555 1.00 0.00 O ATOM 372 OE2 GLU A 675 -3.511 9.020 1.734 1.00 0.00 O ATOM 0 H GLU A 675 -3.683 3.395 2.745 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.138 5.141 4.197 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.465 5.206 2.527 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.784 6.211 3.927 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.610 7.403 3.511 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -2.404 6.452 2.054 1.00 0.00 H new ATOM 379 N LYS A 676 -4.571 3.896 5.966 1.00 0.00 N ATOM 380 CA LYS A 676 -5.105 3.790 7.316 1.00 0.00 C ATOM 381 C LYS A 676 -4.016 3.337 8.284 1.00 0.00 C ATOM 382 O LYS A 676 -4.008 3.728 9.451 1.00 0.00 O ATOM 383 CB LYS A 676 -6.287 2.816 7.346 1.00 0.00 C ATOM 384 CG LYS A 676 -7.505 3.359 8.074 1.00 0.00 C ATOM 385 CD LYS A 676 -8.746 2.534 7.777 1.00 0.00 C ATOM 386 CE LYS A 676 -9.981 3.127 8.435 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.260 2.502 9.757 1.00 0.00 N ATOM 0 H LYS A 676 -4.937 3.205 5.311 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.458 4.773 7.628 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.567 2.566 6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.971 1.889 7.825 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.317 3.362 9.148 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.676 4.394 7.778 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.898 2.479 6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.599 1.514 8.131 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.844 4.201 8.563 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -10.842 2.991 7.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -11.110 2.934 10.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.416 1.481 9.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -9.449 2.653 10.391 1.00 0.00 H new ATOM 401 N THR A 677 -3.080 2.528 7.787 1.00 0.00 N ATOM 402 CA THR A 677 -1.973 2.052 8.613 1.00 0.00 C ATOM 403 C THR A 677 -1.075 3.221 8.978 1.00 0.00 C ATOM 404 O THR A 677 -0.495 3.263 10.061 1.00 0.00 O ATOM 405 CB THR A 677 -1.157 0.967 7.894 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.749 0.613 6.657 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.016 -0.299 8.710 1.00 0.00 C ATOM 0 H THR A 677 -3.067 2.191 6.824 1.00 0.00 H new ATOM 0 HA THR A 677 -2.389 1.608 9.517 1.00 0.00 H new ATOM 0 HB THR A 677 -0.171 1.405 7.740 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.714 1.379 6.047 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.430 -1.029 8.151 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.512 -0.072 9.649 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.004 -0.710 8.918 1.00 0.00 H new ATOM 415 N LEU A 678 -0.981 4.182 8.063 1.00 0.00 N ATOM 416 CA LEU A 678 -0.173 5.375 8.278 1.00 0.00 C ATOM 417 C LEU A 678 -0.505 5.995 9.626 1.00 0.00 C ATOM 418 O LEU A 678 0.369 6.508 10.324 1.00 0.00 O ATOM 419 CB LEU A 678 -0.430 6.387 7.161 1.00 0.00 C ATOM 420 CG LEU A 678 0.802 7.138 6.662 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.928 6.167 6.335 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.444 7.975 5.445 1.00 0.00 C ATOM 0 H LEU A 678 -1.458 4.156 7.162 1.00 0.00 H new ATOM 0 HA LEU A 678 0.880 5.094 8.269 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.883 5.865 6.318 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -1.160 7.115 7.514 1.00 0.00 H new ATOM 0 HG LEU A 678 1.150 7.803 7.453 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.796 6.723 5.981 1.00 0.00 H new ATOM 0 HD12 LEU A 678 2.196 5.606 7.230 1.00 0.00 H new ATOM 0 HD13 LEU A 678 1.599 5.476 5.559 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.329 8.507 5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.075 7.325 4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 678 -0.330 8.694 5.713 1.00 0.00 H new ATOM 434 N LYS A 679 -1.782 5.927 9.986 1.00 0.00 N ATOM 435 CA LYS A 679 -2.247 6.465 11.254 1.00 0.00 C ATOM 436 C LYS A 679 -1.470 5.856 12.420 1.00 0.00 C ATOM 437 O LYS A 679 -1.399 6.438 13.503 1.00 0.00 O ATOM 438 CB LYS A 679 -3.741 6.187 11.410 1.00 0.00 C ATOM 439 CG LYS A 679 -4.350 6.796 12.662 1.00 0.00 C ATOM 440 CD LYS A 679 -5.030 8.123 12.363 1.00 0.00 C ATOM 441 CE LYS A 679 -6.089 8.453 13.401 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.185 9.284 12.833 1.00 0.00 N ATOM 0 H LYS A 679 -2.513 5.503 9.415 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.078 7.542 11.262 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.266 6.574 10.537 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.901 5.109 11.427 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -5.075 6.103 13.089 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.572 6.945 13.411 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -4.284 8.917 12.338 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.488 8.084 11.375 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.505 7.528 13.801 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.627 8.982 14.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.886 9.487 13.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -6.793 10.178 12.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -7.643 8.769 12.054 1.00 0.00 H new