USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 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 70:sc= -2.16 USER MOD Set 1.2: A 677 THR OG1 : rot 92:sc= 1.96 USER MOD Set 2.1: A 661 TYR OH : rot 46:sc= 1.37 USER MOD Set 2.2: A 662 TYR OH : rot 180:sc= 0.0435 USER MOD Single : A 654 TYR OH : rot 119:sc= 0.886 USER MOD Single : A 657 GLN :FLIP amide:sc= -3.33! C(o=-4.6!,f=-3.3!) USER MOD Single : A 664 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ -154:sc= -1.44 (180deg=-1.87) 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 9.816 -0.770 2.098 1.00 0.00 N ATOM 32 CA TYR A 654 9.260 -2.091 2.374 1.00 0.00 C ATOM 33 C TYR A 654 7.748 -2.059 2.372 1.00 0.00 C ATOM 34 O TYR A 654 7.100 -2.870 1.712 1.00 0.00 O ATOM 35 CB TYR A 654 9.759 -2.606 3.720 1.00 0.00 C ATOM 36 CG TYR A 654 9.749 -1.549 4.800 1.00 0.00 C ATOM 37 CD1 TYR A 654 10.743 -0.584 4.851 1.00 0.00 C ATOM 38 CD2 TYR A 654 8.752 -1.519 5.770 1.00 0.00 C ATOM 39 CE1 TYR A 654 10.750 0.382 5.839 1.00 0.00 C ATOM 40 CE2 TYR A 654 8.751 -0.554 6.759 1.00 0.00 C ATOM 41 CZ TYR A 654 9.753 0.393 6.790 1.00 0.00 C ATOM 42 OH TYR A 654 9.756 1.354 7.775 1.00 0.00 O ATOM 0 HA TYR A 654 9.593 -2.763 1.583 1.00 0.00 H new ATOM 0 HB2 TYR A 654 9.137 -3.444 4.035 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.773 -2.988 3.603 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.525 -0.587 4.106 1.00 0.00 H new ATOM 0 HD2 TYR A 654 7.967 -2.261 5.750 1.00 0.00 H new ATOM 0 HE1 TYR A 654 11.533 1.125 5.866 1.00 0.00 H new ATOM 0 HE2 TYR A 654 7.969 -0.541 7.504 1.00 0.00 H new ATOM 0 HH TYR A 654 8.937 1.888 7.713 1.00 0.00 H new ATOM 52 N SER A 655 7.187 -1.110 3.100 1.00 0.00 N ATOM 53 CA SER A 655 5.745 -0.975 3.160 1.00 0.00 C ATOM 54 C SER A 655 5.224 -0.300 1.898 1.00 0.00 C ATOM 55 O SER A 655 4.157 0.311 1.889 1.00 0.00 O ATOM 56 CB SER A 655 5.329 -0.202 4.403 1.00 0.00 C ATOM 57 OG SER A 655 4.406 -0.949 5.175 1.00 0.00 O ATOM 0 H SER A 655 7.704 -0.427 3.653 1.00 0.00 H new ATOM 0 HA SER A 655 5.305 -1.970 3.222 1.00 0.00 H new ATOM 0 HB2 SER A 655 6.208 0.030 5.004 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.882 0.749 4.113 1.00 0.00 H new ATOM 0 HG SER A 655 4.864 -1.713 5.583 1.00 0.00 H new ATOM 63 N ALA A 656 5.982 -0.440 0.825 1.00 0.00 N ATOM 64 CA ALA A 656 5.608 0.112 -0.454 1.00 0.00 C ATOM 65 C ALA A 656 5.231 -1.019 -1.382 1.00 0.00 C ATOM 66 O ALA A 656 4.317 -0.895 -2.196 1.00 0.00 O ATOM 67 CB ALA A 656 6.749 0.910 -1.058 1.00 0.00 C ATOM 0 H ALA A 656 6.871 -0.939 0.821 1.00 0.00 H new ATOM 0 HA ALA A 656 4.762 0.785 -0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.440 1.315 -2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.015 1.729 -0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.613 0.261 -1.198 1.00 0.00 H new ATOM 73 N GLN A 657 5.951 -2.131 -1.252 1.00 0.00 N ATOM 74 CA GLN A 657 5.684 -3.281 -2.090 1.00 0.00 C ATOM 75 C GLN A 657 4.281 -3.822 -1.830 1.00 0.00 C ATOM 76 O GLN A 657 3.640 -4.363 -2.730 1.00 0.00 O ATOM 77 CB GLN A 657 6.734 -4.371 -1.864 1.00 0.00 C ATOM 78 CG GLN A 657 6.525 -5.604 -2.729 1.00 0.00 C ATOM 79 CD GLN A 657 7.078 -6.863 -2.091 1.00 0.00 C ATOM 80 OE1 GLN A 657 6.192 -7.790 -1.749 1.00 0.00 O flip ATOM 81 NE2 GLN A 657 8.287 -7.001 -1.909 1.00 0.00 N flip ATOM 0 H GLN A 657 6.711 -2.253 -0.583 1.00 0.00 H new ATOM 0 HA GLN A 657 5.741 -2.965 -3.132 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.723 -3.959 -2.066 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.719 -4.666 -0.815 1.00 0.00 H new ATOM 0 HG2 GLN A 657 5.459 -5.735 -2.918 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.004 -5.450 -3.696 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.932 -6.262 -2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 657 8.644 -7.855 -1.479 1.00 0.00 H new ATOM 90 N TRP A 658 3.794 -3.650 -0.600 1.00 0.00 N ATOM 91 CA TRP A 658 2.453 -4.103 -0.250 1.00 0.00 C ATOM 92 C TRP A 658 1.453 -3.010 -0.576 1.00 0.00 C ATOM 93 O TRP A 658 0.332 -3.275 -1.004 1.00 0.00 O ATOM 94 CB TRP A 658 2.350 -4.477 1.231 1.00 0.00 C ATOM 95 CG TRP A 658 2.813 -5.868 1.525 1.00 0.00 C ATOM 96 CD1 TRP A 658 2.074 -6.905 2.018 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.133 -6.367 1.341 1.00 0.00 C ATOM 98 NE1 TRP A 658 2.864 -8.022 2.150 1.00 0.00 N ATOM 99 CE2 TRP A 658 4.136 -7.714 1.739 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.310 -5.794 0.874 1.00 0.00 C ATOM 101 CZ2 TRP A 658 5.284 -8.501 1.684 1.00 0.00 C ATOM 102 CZ3 TRP A 658 6.452 -6.571 0.817 1.00 0.00 C ATOM 103 CH2 TRP A 658 6.431 -7.914 1.220 1.00 0.00 C ATOM 0 H TRP A 658 4.305 -3.204 0.162 1.00 0.00 H new ATOM 0 HA TRP A 658 2.233 -4.998 -0.833 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.941 -3.774 1.818 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.314 -4.371 1.554 1.00 0.00 H new ATOM 0 HD1 TRP A 658 1.024 -6.855 2.267 1.00 0.00 H new ATOM 0 HE1 TRP A 658 2.555 -8.930 2.496 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.332 -4.760 0.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 5.270 -9.535 1.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 7.373 -6.138 0.457 1.00 0.00 H new ATOM 0 HH2 TRP A 658 7.338 -8.497 1.163 1.00 0.00 H new ATOM 114 N ALA A 659 1.880 -1.771 -0.390 1.00 0.00 N ATOM 115 CA ALA A 659 1.036 -0.633 -0.688 1.00 0.00 C ATOM 116 C ALA A 659 0.991 -0.394 -2.193 1.00 0.00 C ATOM 117 O ALA A 659 0.208 0.424 -2.677 1.00 0.00 O ATOM 118 CB ALA A 659 1.537 0.605 0.042 1.00 0.00 C ATOM 0 H ALA A 659 2.806 -1.532 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 659 0.024 -0.844 -0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 659 0.892 1.452 -0.193 1.00 0.00 H new ATOM 0 HB2 ALA A 659 1.522 0.424 1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.556 0.827 -0.275 1.00 0.00 H new ATOM 124 N GLU A 660 1.838 -1.115 -2.935 1.00 0.00 N ATOM 125 CA GLU A 660 1.884 -0.974 -4.381 1.00 0.00 C ATOM 126 C GLU A 660 0.891 -1.902 -5.057 1.00 0.00 C ATOM 127 O GLU A 660 0.134 -1.483 -5.934 1.00 0.00 O ATOM 128 CB GLU A 660 3.297 -1.239 -4.903 1.00 0.00 C ATOM 129 CG GLU A 660 4.174 0.001 -4.943 1.00 0.00 C ATOM 130 CD GLU A 660 3.750 0.981 -6.020 1.00 0.00 C ATOM 131 OE1 GLU A 660 2.695 1.628 -5.851 1.00 0.00 O ATOM 132 OE2 GLU A 660 4.473 1.101 -7.031 1.00 0.00 O ATOM 0 H GLU A 660 2.495 -1.796 -2.554 1.00 0.00 H new ATOM 0 HA GLU A 660 1.607 0.052 -4.623 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.773 -1.990 -4.273 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.232 -1.660 -5.906 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.141 0.496 -3.973 1.00 0.00 H new ATOM 0 HG3 GLU A 660 5.209 -0.296 -5.114 1.00 0.00 H new ATOM 139 N TYR A 661 0.886 -3.159 -4.647 1.00 0.00 N ATOM 140 CA TYR A 661 -0.035 -4.126 -5.224 1.00 0.00 C ATOM 141 C TYR A 661 -1.454 -3.861 -4.731 1.00 0.00 C ATOM 142 O TYR A 661 -2.427 -4.238 -5.384 1.00 0.00 O ATOM 143 CB TYR A 661 0.410 -5.559 -4.912 1.00 0.00 C ATOM 144 CG TYR A 661 -0.023 -6.067 -3.558 1.00 0.00 C ATOM 145 CD1 TYR A 661 0.467 -5.498 -2.390 1.00 0.00 C ATOM 146 CD2 TYR A 661 -0.922 -7.120 -3.452 1.00 0.00 C ATOM 147 CE1 TYR A 661 0.068 -5.971 -1.151 1.00 0.00 C ATOM 148 CE2 TYR A 661 -1.323 -7.595 -2.219 1.00 0.00 C ATOM 149 CZ TYR A 661 -0.826 -7.018 -1.072 1.00 0.00 C ATOM 150 OH TYR A 661 -1.222 -7.490 0.158 1.00 0.00 O ATOM 0 H TYR A 661 1.502 -3.532 -3.925 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.027 -4.013 -6.308 1.00 0.00 H new ATOM 0 HB2 TYR A 661 0.014 -6.224 -5.679 1.00 0.00 H new ATOM 0 HB3 TYR A 661 1.497 -5.611 -4.975 1.00 0.00 H new ATOM 0 HD1 TYR A 661 1.167 -4.678 -2.448 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -1.314 -7.575 -4.349 1.00 0.00 H new ATOM 0 HE1 TYR A 661 0.456 -5.521 -0.249 1.00 0.00 H new ATOM 0 HE2 TYR A 661 -2.023 -8.415 -2.155 1.00 0.00 H new ATOM 0 HH TYR A 661 -1.444 -6.735 0.742 1.00 0.00 H new ATOM 160 N TYR A 662 -1.567 -3.176 -3.594 1.00 0.00 N ATOM 161 CA TYR A 662 -2.870 -2.829 -3.049 1.00 0.00 C ATOM 162 C TYR A 662 -3.549 -1.823 -3.969 1.00 0.00 C ATOM 163 O TYR A 662 -4.772 -1.806 -4.103 1.00 0.00 O ATOM 164 CB TYR A 662 -2.731 -2.209 -1.658 1.00 0.00 C ATOM 165 CG TYR A 662 -2.525 -3.196 -0.531 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.067 -4.475 -0.573 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.790 -2.833 0.587 1.00 0.00 C ATOM 168 CE1 TYR A 662 -2.881 -5.361 0.472 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.596 -3.709 1.632 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.144 -4.972 1.573 1.00 0.00 C ATOM 171 OH TYR A 662 -1.955 -5.851 2.616 1.00 0.00 O ATOM 0 H TYR A 662 -0.775 -2.854 -3.038 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.465 -3.739 -2.973 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -1.891 -1.515 -1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.626 -1.623 -1.448 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -3.642 -4.781 -1.434 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.361 -1.843 0.640 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.310 -6.351 0.427 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -1.018 -3.408 2.493 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.413 -5.422 3.311 1.00 0.00 H new ATOM 181 N ARG A 663 -2.732 -0.979 -4.596 1.00 0.00 N ATOM 182 CA ARG A 663 -3.228 0.048 -5.503 1.00 0.00 C ATOM 183 C ARG A 663 -3.836 -0.559 -6.769 1.00 0.00 C ATOM 184 O ARG A 663 -4.425 0.156 -7.580 1.00 0.00 O ATOM 185 CB ARG A 663 -2.093 1.004 -5.880 1.00 0.00 C ATOM 186 CG ARG A 663 -2.245 2.394 -5.283 1.00 0.00 C ATOM 187 CD ARG A 663 -1.766 2.439 -3.840 1.00 0.00 C ATOM 188 NE ARG A 663 -0.508 3.170 -3.704 1.00 0.00 N ATOM 189 CZ ARG A 663 -0.416 4.498 -3.722 1.00 0.00 C ATOM 190 NH1 ARG A 663 -1.505 5.243 -3.872 1.00 0.00 N ATOM 191 NH2 ARG A 663 0.767 5.083 -3.589 1.00 0.00 N ATOM 0 H ARG A 663 -1.718 -0.989 -4.490 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.014 0.596 -4.984 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.145 0.578 -5.550 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.045 1.087 -6.966 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -1.678 3.110 -5.878 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.291 2.698 -5.330 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.528 2.910 -3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.637 1.422 -3.469 1.00 0.00 H new ATOM 0 HE ARG A 663 0.350 2.631 -3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.417 4.798 -3.974 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -1.429 6.260 -3.885 1.00 0.00 H new ATOM 0 HH21 ARG A 663 1.606 4.515 -3.473 1.00 0.00 H new ATOM 0 HH22 ARG A 663 0.837 6.100 -3.603 1.00 0.00 H new ATOM 205 N SER A 664 -3.683 -1.870 -6.948 1.00 0.00 N ATOM 206 CA SER A 664 -4.215 -2.535 -8.133 1.00 0.00 C ATOM 207 C SER A 664 -5.293 -3.556 -7.783 1.00 0.00 C ATOM 208 O SER A 664 -6.130 -3.894 -8.621 1.00 0.00 O ATOM 209 CB SER A 664 -3.088 -3.212 -8.913 1.00 0.00 C ATOM 210 OG SER A 664 -2.520 -2.326 -9.863 1.00 0.00 O ATOM 0 H SER A 664 -3.200 -2.486 -6.294 1.00 0.00 H new ATOM 0 HA SER A 664 -4.677 -1.768 -8.754 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.317 -3.552 -8.222 1.00 0.00 H new ATOM 0 HB3 SER A 664 -3.473 -4.096 -9.421 1.00 0.00 H new ATOM 0 HG SER A 664 -1.801 -2.783 -10.347 1.00 0.00 H new ATOM 216 N VAL A 665 -5.280 -4.041 -6.549 1.00 0.00 N ATOM 217 CA VAL A 665 -6.271 -5.014 -6.108 1.00 0.00 C ATOM 218 C VAL A 665 -7.411 -4.317 -5.379 1.00 0.00 C ATOM 219 O VAL A 665 -7.961 -4.844 -4.413 1.00 0.00 O ATOM 220 CB VAL A 665 -5.648 -6.075 -5.180 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.635 -6.918 -5.937 1.00 0.00 C ATOM 222 CG2 VAL A 665 -5.007 -5.416 -3.967 1.00 0.00 C ATOM 0 H VAL A 665 -4.598 -3.778 -5.838 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.654 -5.514 -6.998 1.00 0.00 H new ATOM 0 HB VAL A 665 -6.442 -6.733 -4.828 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -4.206 -7.661 -5.265 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -5.129 -7.422 -6.768 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.842 -6.276 -6.322 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.573 -6.182 -3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.225 -4.732 -4.296 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -5.764 -4.862 -3.411 1.00 0.00 H new ATOM 232 N GLY A 666 -7.748 -3.118 -5.843 1.00 0.00 N ATOM 233 CA GLY A 666 -8.809 -2.354 -5.216 1.00 0.00 C ATOM 234 C GLY A 666 -8.517 -2.080 -3.761 1.00 0.00 C ATOM 235 O GLY A 666 -9.427 -1.832 -2.970 1.00 0.00 O ATOM 0 H GLY A 666 -7.305 -2.663 -6.641 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.939 -1.410 -5.745 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.749 -2.899 -5.302 1.00 0.00 H new ATOM 239 N LYS A 667 -7.237 -2.118 -3.409 1.00 0.00 N ATOM 240 CA LYS A 667 -6.822 -1.864 -2.039 1.00 0.00 C ATOM 241 C LYS A 667 -6.050 -0.558 -1.946 1.00 0.00 C ATOM 242 O LYS A 667 -5.329 -0.316 -0.980 1.00 0.00 O ATOM 243 CB LYS A 667 -5.977 -3.021 -1.506 1.00 0.00 C ATOM 244 CG LYS A 667 -6.794 -4.246 -1.128 1.00 0.00 C ATOM 245 CD LYS A 667 -6.151 -5.016 0.016 1.00 0.00 C ATOM 246 CE LYS A 667 -7.154 -5.330 1.115 1.00 0.00 C ATOM 247 NZ LYS A 667 -6.969 -4.449 2.301 1.00 0.00 N ATOM 0 H LYS A 667 -6.472 -2.322 -4.053 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.718 -1.780 -1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.243 -3.303 -2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.421 -2.682 -0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -7.800 -3.939 -0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -6.895 -4.899 -1.995 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -5.725 -5.944 -0.364 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -5.328 -4.433 0.430 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -8.166 -5.211 0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -7.048 -6.372 1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -7.322 -4.933 3.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -5.958 -4.233 2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -7.498 -3.564 2.162 1.00 0.00 H new ATOM 261 N ILE A 668 -6.218 0.282 -2.956 1.00 0.00 N ATOM 262 CA ILE A 668 -5.550 1.579 -3.002 1.00 0.00 C ATOM 263 C ILE A 668 -5.731 2.330 -1.693 1.00 0.00 C ATOM 264 O ILE A 668 -4.795 2.944 -1.181 1.00 0.00 O ATOM 265 CB ILE A 668 -6.089 2.455 -4.153 1.00 0.00 C ATOM 266 CG1 ILE A 668 -6.100 1.676 -5.471 1.00 0.00 C ATOM 267 CG2 ILE A 668 -5.261 3.725 -4.286 1.00 0.00 C ATOM 268 CD1 ILE A 668 -7.402 1.796 -6.231 1.00 0.00 C ATOM 0 H ILE A 668 -6.815 0.089 -3.761 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.491 1.381 -3.170 1.00 0.00 H new ATOM 0 HB ILE A 668 -7.116 2.735 -3.918 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.286 2.033 -6.102 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -5.905 0.624 -5.264 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -5.654 4.332 -5.102 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -5.311 4.291 -3.356 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -4.224 3.463 -4.496 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -7.339 1.219 -7.154 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -8.218 1.412 -5.618 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -7.589 2.843 -6.469 1.00 0.00 H new ATOM 280 N GLU A 669 -6.940 2.275 -1.156 1.00 0.00 N ATOM 281 CA GLU A 669 -7.241 2.953 0.099 1.00 0.00 C ATOM 282 C GLU A 669 -6.505 2.288 1.253 1.00 0.00 C ATOM 283 O GLU A 669 -5.764 2.942 1.988 1.00 0.00 O ATOM 284 CB GLU A 669 -8.750 2.954 0.360 1.00 0.00 C ATOM 285 CG GLU A 669 -9.340 4.347 0.512 1.00 0.00 C ATOM 286 CD GLU A 669 -8.902 5.027 1.795 1.00 0.00 C ATOM 287 OE1 GLU A 669 -9.178 4.478 2.882 1.00 0.00 O ATOM 288 OE2 GLU A 669 -8.284 6.109 1.712 1.00 0.00 O ATOM 0 H GLU A 669 -7.726 1.771 -1.566 1.00 0.00 H new ATOM 0 HA GLU A 669 -6.903 3.986 0.021 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.253 2.443 -0.461 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -8.954 2.381 1.265 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -9.042 4.959 -0.340 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -10.428 4.281 0.493 1.00 0.00 H new ATOM 295 N GLU A 670 -6.701 0.984 1.402 1.00 0.00 N ATOM 296 CA GLU A 670 -6.040 0.240 2.462 1.00 0.00 C ATOM 297 C GLU A 670 -4.528 0.289 2.283 1.00 0.00 C ATOM 298 O GLU A 670 -3.776 0.123 3.243 1.00 0.00 O ATOM 299 CB GLU A 670 -6.526 -1.212 2.481 1.00 0.00 C ATOM 300 CG GLU A 670 -6.930 -1.700 3.863 1.00 0.00 C ATOM 301 CD GLU A 670 -5.814 -2.446 4.567 1.00 0.00 C ATOM 302 OE1 GLU A 670 -4.961 -1.783 5.195 1.00 0.00 O ATOM 303 OE2 GLU A 670 -5.792 -3.692 4.492 1.00 0.00 O ATOM 0 H GLU A 670 -7.309 0.424 0.805 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.292 0.703 3.416 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.377 -1.311 1.807 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.736 -1.856 2.094 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.232 -0.848 4.471 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.799 -2.352 3.774 1.00 0.00 H new ATOM 310 N ALA A 671 -4.084 0.529 1.051 1.00 0.00 N ATOM 311 CA ALA A 671 -2.662 0.610 0.768 1.00 0.00 C ATOM 312 C ALA A 671 -2.048 1.803 1.477 1.00 0.00 C ATOM 313 O ALA A 671 -0.968 1.701 2.054 1.00 0.00 O ATOM 314 CB ALA A 671 -2.417 0.707 -0.731 1.00 0.00 C ATOM 0 H ALA A 671 -4.688 0.669 0.241 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.188 -0.299 1.138 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.345 0.767 -0.921 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.825 -0.176 -1.224 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -2.905 1.599 -1.122 1.00 0.00 H new ATOM 320 N GLU A 672 -2.746 2.940 1.437 1.00 0.00 N ATOM 321 CA GLU A 672 -2.258 4.153 2.084 1.00 0.00 C ATOM 322 C GLU A 672 -1.796 3.858 3.505 1.00 0.00 C ATOM 323 O GLU A 672 -0.822 4.437 3.986 1.00 0.00 O ATOM 324 CB GLU A 672 -3.347 5.229 2.097 1.00 0.00 C ATOM 325 CG GLU A 672 -3.279 6.177 0.911 1.00 0.00 C ATOM 326 CD GLU A 672 -3.674 7.594 1.276 1.00 0.00 C ATOM 327 OE1 GLU A 672 -4.723 7.770 1.931 1.00 0.00 O ATOM 328 OE2 GLU A 672 -2.935 8.531 0.905 1.00 0.00 O ATOM 0 H GLU A 672 -3.645 3.043 0.966 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.406 4.523 1.513 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.324 4.745 2.110 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.265 5.806 3.018 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -2.266 6.178 0.509 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -3.935 5.813 0.121 1.00 0.00 H new ATOM 335 N ALA A 673 -2.489 2.938 4.165 1.00 0.00 N ATOM 336 CA ALA A 673 -2.133 2.553 5.522 1.00 0.00 C ATOM 337 C ALA A 673 -0.763 1.917 5.544 1.00 0.00 C ATOM 338 O ALA A 673 0.193 2.475 6.083 1.00 0.00 O ATOM 339 CB ALA A 673 -3.149 1.574 6.076 1.00 0.00 C ATOM 0 H ALA A 673 -3.297 2.447 3.783 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.124 3.451 6.140 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.869 1.295 7.092 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.135 2.039 6.086 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.175 0.683 5.449 1.00 0.00 H new ATOM 345 N ILE A 674 -0.677 0.742 4.942 1.00 0.00 N ATOM 346 CA ILE A 674 0.571 0.016 4.876 1.00 0.00 C ATOM 347 C ILE A 674 1.651 0.895 4.257 1.00 0.00 C ATOM 348 O ILE A 674 2.821 0.795 4.611 1.00 0.00 O ATOM 349 CB ILE A 674 0.396 -1.290 4.070 1.00 0.00 C ATOM 350 CG1 ILE A 674 1.708 -2.084 4.015 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.128 -0.988 2.674 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.670 -1.605 2.953 1.00 0.00 C ATOM 0 H ILE A 674 -1.463 0.273 4.492 1.00 0.00 H new ATOM 0 HA ILE A 674 0.878 -0.252 5.887 1.00 0.00 H new ATOM 0 HB ILE A 674 -0.340 -1.912 4.579 1.00 0.00 H new ATOM 0 HG12 ILE A 674 2.197 -2.026 4.987 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.478 -3.134 3.836 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.245 -1.919 2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.093 -0.486 2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 674 0.578 -0.342 2.152 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.572 -2.216 2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 674 2.201 -1.689 1.973 1.00 0.00 H new ATOM 0 HD13 ILE A 674 2.931 -0.564 3.142 1.00 0.00 H new ATOM 364 N GLU A 675 1.245 1.782 3.349 1.00 0.00 N ATOM 365 CA GLU A 675 2.183 2.692 2.702 1.00 0.00 C ATOM 366 C GLU A 675 2.875 3.583 3.729 1.00 0.00 C ATOM 367 O GLU A 675 4.032 3.963 3.549 1.00 0.00 O ATOM 368 CB GLU A 675 1.462 3.558 1.665 1.00 0.00 C ATOM 369 CG GLU A 675 2.201 3.663 0.342 1.00 0.00 C ATOM 370 CD GLU A 675 1.270 3.597 -0.853 1.00 0.00 C ATOM 371 OE1 GLU A 675 0.062 3.867 -0.679 1.00 0.00 O ATOM 372 OE2 GLU A 675 1.747 3.278 -1.962 1.00 0.00 O ATOM 0 H GLU A 675 0.276 1.888 3.047 1.00 0.00 H new ATOM 0 HA GLU A 675 2.939 2.090 2.198 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.469 3.145 1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.322 4.559 2.074 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.756 4.600 0.314 1.00 0.00 H new ATOM 0 HG3 GLU A 675 2.932 2.857 0.273 1.00 0.00 H new ATOM 379 N LYS A 676 2.163 3.923 4.801 1.00 0.00 N ATOM 380 CA LYS A 676 2.727 4.779 5.840 1.00 0.00 C ATOM 381 C LYS A 676 3.922 4.122 6.522 1.00 0.00 C ATOM 382 O LYS A 676 4.777 4.811 7.081 1.00 0.00 O ATOM 383 CB LYS A 676 1.659 5.136 6.877 1.00 0.00 C ATOM 384 CG LYS A 676 1.691 6.597 7.302 1.00 0.00 C ATOM 385 CD LYS A 676 1.692 6.740 8.816 1.00 0.00 C ATOM 386 CE LYS A 676 1.436 8.177 9.239 1.00 0.00 C ATOM 387 NZ LYS A 676 2.620 9.047 8.996 1.00 0.00 N ATOM 0 H LYS A 676 1.204 3.622 4.972 1.00 0.00 H new ATOM 0 HA LYS A 676 3.077 5.692 5.359 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.675 4.906 6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.793 4.507 7.757 1.00 0.00 H new ATOM 0 HG2 LYS A 676 2.579 7.077 6.890 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.827 7.116 6.888 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.928 6.092 9.244 1.00 0.00 H new ATOM 0 HD3 LYS A 676 2.651 6.408 9.213 1.00 0.00 H new ATOM 0 HE2 LYS A 676 0.579 8.569 8.692 1.00 0.00 H new ATOM 0 HE3 LYS A 676 1.177 8.203 10.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 2.405 10.019 9.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 3.432 8.688 9.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 2.852 9.043 7.982 1.00 0.00 H new ATOM 401 N THR A 677 3.996 2.797 6.466 1.00 0.00 N ATOM 402 CA THR A 677 5.116 2.087 7.076 1.00 0.00 C ATOM 403 C THR A 677 6.329 2.117 6.154 1.00 0.00 C ATOM 404 O THR A 677 7.453 1.851 6.580 1.00 0.00 O ATOM 405 CB THR A 677 4.737 0.638 7.399 1.00 0.00 C ATOM 406 OG1 THR A 677 3.415 0.354 6.976 1.00 0.00 O ATOM 407 CG2 THR A 677 4.821 0.317 8.877 1.00 0.00 C ATOM 0 H THR A 677 3.305 2.199 6.012 1.00 0.00 H new ATOM 0 HA THR A 677 5.367 2.592 8.009 1.00 0.00 H new ATOM 0 HB THR A 677 5.462 0.025 6.863 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.433 -0.003 6.064 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.541 -0.724 9.040 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.841 0.477 9.227 1.00 0.00 H new ATOM 0 HG23 THR A 677 4.142 0.966 9.430 1.00 0.00 H new ATOM 415 N LEU A 678 6.093 2.439 4.884 1.00 0.00 N ATOM 416 CA LEU A 678 7.161 2.497 3.899 1.00 0.00 C ATOM 417 C LEU A 678 8.006 3.751 4.086 1.00 0.00 C ATOM 418 O LEU A 678 9.167 3.789 3.678 1.00 0.00 O ATOM 419 CB LEU A 678 6.580 2.430 2.480 1.00 0.00 C ATOM 420 CG LEU A 678 6.522 3.754 1.715 1.00 0.00 C ATOM 421 CD1 LEU A 678 7.877 4.078 1.107 1.00 0.00 C ATOM 422 CD2 LEU A 678 5.451 3.691 0.637 1.00 0.00 C ATOM 0 H LEU A 678 5.168 2.663 4.516 1.00 0.00 H new ATOM 0 HA LEU A 678 7.812 1.635 4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 678 7.173 1.723 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 678 5.570 2.024 2.541 1.00 0.00 H new ATOM 0 HG LEU A 678 6.264 4.550 2.414 1.00 0.00 H new ATOM 0 HD11 LEU A 678 7.817 5.023 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 678 8.621 4.160 1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 678 8.166 3.284 0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 678 5.419 4.639 0.100 1.00 0.00 H new ATOM 0 HD22 LEU A 678 5.684 2.886 -0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 678 4.481 3.503 1.098 1.00 0.00 H new ATOM 434 N LYS A 679 7.425 4.776 4.711 1.00 0.00 N ATOM 435 CA LYS A 679 8.148 6.020 4.953 1.00 0.00 C ATOM 436 C LYS A 679 9.280 5.790 5.953 1.00 0.00 C ATOM 437 O LYS A 679 9.248 6.299 7.073 1.00 0.00 O ATOM 438 CB LYS A 679 7.193 7.097 5.474 1.00 0.00 C ATOM 439 CG LYS A 679 6.259 7.649 4.409 1.00 0.00 C ATOM 440 CD LYS A 679 6.332 9.166 4.330 1.00 0.00 C ATOM 441 CE LYS A 679 6.053 9.664 2.921 1.00 0.00 C ATOM 442 NZ LYS A 679 4.624 10.045 2.740 1.00 0.00 N ATOM 0 H LYS A 679 6.465 4.768 5.055 1.00 0.00 H new ATOM 0 HA LYS A 679 8.578 6.360 4.011 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.598 6.681 6.287 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.777 7.916 5.894 1.00 0.00 H new ATOM 0 HG2 LYS A 679 6.518 7.221 3.440 1.00 0.00 H new ATOM 0 HG3 LYS A 679 5.236 7.345 4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 679 5.611 9.603 5.021 1.00 0.00 H new ATOM 0 HD3 LYS A 679 7.320 9.501 4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 679 6.688 10.524 2.707 1.00 0.00 H new ATOM 0 HE3 LYS A 679 6.316 8.887 2.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 4.474 10.379 1.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 4.019 9.218 2.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 4.380 10.804 3.408 1.00 0.00 H new