USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 310 hydrogens (120 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 NoAdj-H: C 1 THR H1 : C 1 THR N : C 6 PXZ C :(NH2R) USER MOD NoAdj-H: C 1 THR H2 : C 1 THR N : C 6 PXZ C :(NH2R) USER MOD NoAdj-H: C 2 DVA H2 : C 2 DVA N : C 1 THR C :(H bumps) USER MOD NoAdj-H: C 4 SAR H : C 4 SAR N : C 3 PRO C :(H bumps) USER MOD NoAdj-H: C 5 MVA H : C 5 MVA N : C 4 SAR C :(H bumps) USER MOD NoAdj-H: C 6 PXZ H' : C 6 PXZ C' : C 7 THR N :(H bumps) USER MOD NoAdj-H: C 6 PXZ H : C 6 PXZ C : C 1 THR N :(H bumps) USER MOD NoAdj-H: C 8 DVA H2 : C 8 DVA N : C 7 THR C :(H bumps) USER MOD NoAdj-H: C 10 SAR H : C 10 SAR N : C 9 PRO C :(H bumps) USER MOD NoAdj-H: C 11 MVA H : C 11 MVA N : C 10 SAR C :(H bumps) USER MOD NoAdj-H: D 1 THR H1 : D 1 THR N : D 6 PXZ C :(NH2R) USER MOD NoAdj-H: D 1 THR H2 : D 1 THR N : D 6 PXZ C :(NH2R) USER MOD NoAdj-H: D 2 DVA H2 : D 2 DVA N : D 1 THR C :(H bumps) USER MOD NoAdj-H: D 4 SAR H : D 4 SAR N : D 3 PRO C :(H bumps) USER MOD NoAdj-H: D 5 MVA H : D 5 MVA N : D 4 SAR C :(H bumps) USER MOD NoAdj-H: D 6 PXZ H' : D 6 PXZ C' : D 7 THR N :(H bumps) USER MOD NoAdj-H: D 6 PXZ H : D 6 PXZ C : D 1 THR N :(H bumps) USER MOD NoAdj-H: D 8 DVA H2 : D 8 DVA N : D 7 THR C :(H bumps) USER MOD NoAdj-H: D 10 SAR H : D 10 SAR N : D 9 PRO C :(H bumps) USER MOD NoAdj-H: D 11 MVA H : D 11 MVA N : D 10 SAR C :(H bumps) USER MOD Single : A 2 DA O5' : rot -26:sc= 0.00191 USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 7 DT O3' : rot 180:sc= 0 USER MOD Single : B 2 DA O5' : rot -28:sc=0.000855 USER MOD Single : B 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 7 DT O3' : rot 180:sc= 0 USER MOD Single : C 1 THR N :NH3+ -165:sc= -0.028 (180deg=-0.326) USER MOD Single : D 1 THR N :NH3+ -165:sc= -0.026 (180deg=-0.322) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 2 -6.594 16.065 -1.403 1.00 0.58 O ATOM 2 C5' DA A 2 -7.011 14.992 -2.250 1.00 0.48 C ATOM 3 C4' DA A 2 -5.971 13.877 -2.270 1.00 0.38 C ATOM 4 O4' DA A 2 -5.751 13.362 -0.939 1.00 0.39 O ATOM 5 C3' DA A 2 -6.432 12.710 -3.133 1.00 0.32 C ATOM 6 O3' DA A 2 -5.324 12.107 -3.806 1.00 0.30 O ATOM 7 C2' DA A 2 -6.991 11.744 -2.125 1.00 0.32 C ATOM 8 C1' DA A 2 -6.083 11.963 -0.915 1.00 0.33 C ATOM 9 N9 DA A 2 -6.698 11.614 0.390 1.00 0.32 N ATOM 10 C8 DA A 2 -7.940 11.143 0.732 1.00 0.47 C ATOM 11 N7 DA A 2 -8.168 10.932 1.987 1.00 0.47 N ATOM 12 C5 DA A 2 -6.953 11.299 2.558 1.00 0.29 C ATOM 13 C6 DA A 2 -6.501 11.321 3.878 1.00 0.25 C ATOM 14 N6 DA A 2 -7.243 10.953 4.916 1.00 0.33 N ATOM 15 N1 DA A 2 -5.251 11.737 4.093 1.00 0.31 N ATOM 16 C2 DA A 2 -4.476 12.113 3.086 1.00 0.39 C ATOM 17 N3 DA A 2 -4.791 12.137 1.802 1.00 0.33 N ATOM 18 C4 DA A 2 -6.059 11.712 1.603 1.00 0.25 C ATOM 0 H5' DA A 2 -7.171 15.364 -3.262 1.00 0.48 H new ATOM 0 H5'' DA A 2 -7.965 14.598 -1.901 1.00 0.48 H new ATOM 0 H4' DA A 2 -5.055 14.308 -2.675 1.00 0.38 H new ATOM 0 H3' DA A 2 -7.142 13.010 -3.904 1.00 0.32 H new ATOM 0 H2' DA A 2 -8.034 11.958 -1.893 1.00 0.32 H new ATOM 0 H2'' DA A 2 -6.949 10.715 -2.483 1.00 0.32 H new ATOM 0 HO5' DA A 2 -5.989 15.721 -0.713 1.00 0.58 H new ATOM 0 H1' DA A 2 -5.219 11.303 -0.994 1.00 0.33 H new ATOM 0 H8 DA A 2 -8.696 10.956 -0.016 1.00 0.47 H new ATOM 0 H61 DA A 2 -6.856 10.991 5.859 1.00 0.33 H new ATOM 0 H62 DA A 2 -8.200 10.632 4.770 1.00 0.33 H new ATOM 0 H2 DA A 2 -3.478 12.435 3.342 1.00 0.39 H new ATOM 31 P DG A 3 -4.615 12.803 -5.070 1.00 0.33 P ATOM 32 OP1 DG A 3 -4.153 14.152 -4.675 1.00 0.38 O ATOM 33 OP2 DG A 3 -5.510 12.641 -6.237 1.00 0.40 O ATOM 34 O5' DG A 3 -3.327 11.861 -5.284 1.00 0.33 O ATOM 35 C5' DG A 3 -3.498 10.495 -5.679 1.00 0.32 C ATOM 36 C4' DG A 3 -2.816 9.527 -4.717 1.00 0.25 C ATOM 37 O4' DG A 3 -3.321 9.666 -3.368 1.00 0.22 O ATOM 38 C3' DG A 3 -3.076 8.079 -5.146 1.00 0.25 C ATOM 39 O3' DG A 3 -1.858 7.350 -5.328 1.00 0.31 O ATOM 40 C2' DG A 3 -3.865 7.501 -4.008 1.00 0.24 C ATOM 41 C1' DG A 3 -3.436 8.350 -2.826 1.00 0.22 C ATOM 42 N9 DG A 3 -4.386 8.284 -1.695 1.00 0.23 N ATOM 43 C8 DG A 3 -5.728 8.035 -1.670 1.00 0.28 C ATOM 44 N7 DG A 3 -6.306 8.013 -0.517 1.00 0.31 N ATOM 45 C5 DG A 3 -5.236 8.276 0.337 1.00 0.28 C ATOM 46 C6 DG A 3 -5.222 8.383 1.744 1.00 0.30 C ATOM 47 O6 DG A 3 -6.144 8.267 2.519 1.00 0.36 O ATOM 48 N1 DG A 3 -3.957 8.656 2.220 1.00 0.28 N ATOM 49 C2 DG A 3 -2.829 8.813 1.451 1.00 0.26 C ATOM 50 N2 DG A 3 -1.713 9.096 2.108 1.00 0.26 N ATOM 51 N3 DG A 3 -2.823 8.713 0.121 1.00 0.24 N ATOM 52 C4 DG A 3 -4.061 8.444 -0.370 1.00 0.23 C ATOM 0 H5' DG A 3 -3.092 10.355 -6.681 1.00 0.32 H new ATOM 0 H5'' DG A 3 -4.562 10.264 -5.731 1.00 0.32 H new ATOM 0 H4' DG A 3 -1.752 9.763 -4.741 1.00 0.25 H new ATOM 0 H3' DG A 3 -3.596 8.026 -6.103 1.00 0.25 H new ATOM 0 H2' DG A 3 -4.938 7.570 -4.185 1.00 0.24 H new ATOM 0 H2'' DG A 3 -3.635 6.447 -3.852 1.00 0.24 H new ATOM 0 H1' DG A 3 -2.501 7.999 -2.390 1.00 0.22 H new ATOM 0 H8 DG A 3 -6.284 7.863 -2.580 1.00 0.28 H new ATOM 0 H1 DG A 3 -3.849 8.749 3.230 1.00 0.28 H new ATOM 0 H21 DG A 3 -0.839 9.225 1.597 1.00 0.26 H new ATOM 0 H22 DG A 3 -1.728 9.185 3.124 1.00 0.26 H new ATOM 64 P DC A 4 -1.817 6.091 -6.332 1.00 0.32 P ATOM 65 OP1 DC A 4 -1.276 6.554 -7.631 1.00 0.62 O ATOM 66 OP2 DC A 4 -3.131 5.412 -6.284 1.00 0.48 O ATOM 67 O5' DC A 4 -0.733 5.126 -5.639 1.00 0.31 O ATOM 68 C5' DC A 4 0.658 5.229 -5.955 1.00 0.29 C ATOM 69 C4' DC A 4 1.422 4.016 -5.450 1.00 0.28 C ATOM 70 O4' DC A 4 1.305 3.809 -4.040 1.00 0.29 O ATOM 71 C3' DC A 4 1.011 2.829 -6.182 1.00 0.30 C ATOM 72 O3' DC A 4 1.870 2.638 -7.307 1.00 0.38 O ATOM 73 C2' DC A 4 1.158 1.720 -5.161 1.00 0.29 C ATOM 74 C1' DC A 4 1.098 2.413 -3.808 1.00 0.26 C ATOM 75 N1 DC A 4 -0.183 2.189 -3.115 1.00 0.28 N ATOM 76 C2 DC A 4 -0.146 2.013 -1.746 1.00 0.26 C ATOM 77 O2 DC A 4 0.901 2.065 -1.136 1.00 0.23 O ATOM 78 N3 DC A 4 -1.310 1.797 -1.097 1.00 0.30 N ATOM 79 C4 DC A 4 -2.470 1.757 -1.744 1.00 0.35 C ATOM 80 N4 DC A 4 -3.573 1.548 -1.032 1.00 0.36 N ATOM 81 C5 DC A 4 -2.535 1.937 -3.162 1.00 0.36 C ATOM 82 C6 DC A 4 -1.357 2.153 -3.811 1.00 0.32 C ATOM 0 H5' DC A 4 1.070 6.134 -5.509 1.00 0.29 H new ATOM 0 H5'' DC A 4 0.784 5.319 -7.034 1.00 0.29 H new ATOM 0 H4' DC A 4 2.478 4.215 -5.633 1.00 0.28 H new ATOM 0 H3' DC A 4 -0.001 2.880 -6.584 1.00 0.30 H new ATOM 0 H2' DC A 4 0.361 0.984 -5.262 1.00 0.29 H new ATOM 0 H2'' DC A 4 2.101 1.189 -5.290 1.00 0.29 H new ATOM 0 H1' DC A 4 1.867 1.999 -3.156 1.00 0.26 H new ATOM 0 H41 DC A 4 -4.480 1.511 -1.496 1.00 0.36 H new ATOM 0 H42 DC A 4 -3.512 1.424 -0.021 1.00 0.36 H new ATOM 0 H5 DC A 4 -3.475 1.903 -3.693 1.00 0.36 H new ATOM 0 H6 DC A 4 -1.352 2.296 -4.881 1.00 0.32 H new ATOM 94 P DG A 5 1.427 1.687 -8.520 1.00 0.49 P ATOM 95 OP1 DG A 5 2.488 1.734 -9.551 1.00 0.66 O ATOM 96 OP2 DG A 5 0.027 2.007 -8.884 1.00 0.60 O ATOM 97 O5' DG A 5 1.453 0.244 -7.816 1.00 0.42 O ATOM 98 C5' DG A 5 2.684 -0.375 -7.423 1.00 0.38 C ATOM 99 C4' DG A 5 2.418 -1.646 -6.628 1.00 0.26 C ATOM 100 O4' DG A 5 1.744 -1.386 -5.397 1.00 0.27 O ATOM 101 C3' DG A 5 1.531 -2.579 -7.418 1.00 0.24 C ATOM 102 O3' DG A 5 2.368 -3.466 -8.169 1.00 0.26 O ATOM 103 C2' DG A 5 0.706 -3.304 -6.338 1.00 0.22 C ATOM 104 C1' DG A 5 1.059 -2.589 -5.028 1.00 0.20 C ATOM 105 N9 DG A 5 -0.106 -2.238 -4.189 1.00 0.18 N ATOM 106 C8 DG A 5 -1.357 -1.818 -4.531 1.00 0.21 C ATOM 107 N7 DG A 5 -2.169 -1.519 -3.569 1.00 0.22 N ATOM 108 C5 DG A 5 -1.377 -1.764 -2.446 1.00 0.20 C ATOM 109 C6 DG A 5 -1.687 -1.621 -1.070 1.00 0.21 C ATOM 110 O6 DG A 5 -2.725 -1.266 -0.550 1.00 0.23 O ATOM 111 N1 DG A 5 -0.617 -1.962 -0.272 1.00 0.21 N ATOM 112 C2 DG A 5 0.606 -2.392 -0.715 1.00 0.19 C ATOM 113 N2 DG A 5 1.498 -2.670 0.226 1.00 0.21 N ATOM 114 N3 DG A 5 0.917 -2.539 -2.005 1.00 0.18 N ATOM 115 C4 DG A 5 -0.120 -2.204 -2.814 1.00 0.18 C ATOM 0 H5' DG A 5 3.270 0.320 -6.822 1.00 0.38 H new ATOM 0 H5'' DG A 5 3.277 -0.610 -8.307 1.00 0.38 H new ATOM 0 H4' DG A 5 3.394 -2.087 -6.426 1.00 0.26 H new ATOM 0 H3' DG A 5 0.875 -2.092 -8.140 1.00 0.24 H new ATOM 0 H2' DG A 5 -0.362 -3.241 -6.548 1.00 0.22 H new ATOM 0 H2'' DG A 5 0.960 -4.363 -6.291 1.00 0.22 H new ATOM 0 H1' DG A 5 1.660 -3.268 -4.423 1.00 0.20 H new ATOM 0 H8 DG A 5 -1.659 -1.738 -5.565 1.00 0.21 H new ATOM 0 H1 DG A 5 -0.747 -1.888 0.737 1.00 0.21 H new ATOM 0 H21 DG A 5 2.429 -2.995 -0.034 1.00 0.21 H new ATOM 0 H22 DG A 5 1.253 -2.559 1.210 1.00 0.21 H new ATOM 127 P DC A 6 1.762 -4.460 -9.274 1.00 0.27 P ATOM 128 OP1 DC A 6 2.869 -4.949 -10.127 1.00 0.48 O ATOM 129 OP2 DC A 6 0.568 -3.834 -9.889 1.00 0.53 O ATOM 130 O5' DC A 6 1.273 -5.655 -8.332 1.00 0.28 O ATOM 131 C5' DC A 6 1.027 -6.963 -8.832 1.00 0.17 C ATOM 132 C4' DC A 6 0.870 -7.919 -7.667 1.00 0.20 C ATOM 133 O4' DC A 6 -0.185 -7.491 -6.803 1.00 0.16 O ATOM 134 C3' DC A 6 0.511 -9.313 -8.154 1.00 0.30 C ATOM 135 O3' DC A 6 1.620 -10.200 -8.004 1.00 0.41 O ATOM 136 C2' DC A 6 -0.618 -9.755 -7.226 1.00 0.28 C ATOM 137 C1' DC A 6 -0.721 -8.658 -6.187 1.00 0.22 C ATOM 138 N1 DC A 6 -2.112 -8.418 -5.770 1.00 0.25 N ATOM 139 C2 DC A 6 -2.440 -8.610 -4.437 1.00 0.28 C ATOM 140 O2 DC A 6 -1.610 -8.976 -3.628 1.00 0.27 O ATOM 141 N3 DC A 6 -3.712 -8.367 -4.051 1.00 0.33 N ATOM 142 C4 DC A 6 -4.632 -7.952 -4.923 1.00 0.35 C ATOM 143 N4 DC A 6 -5.863 -7.726 -4.484 1.00 0.42 N ATOM 144 C5 DC A 6 -4.308 -7.750 -6.301 1.00 0.33 C ATOM 145 C6 DC A 6 -3.040 -7.995 -6.679 1.00 0.28 C ATOM 0 H5' DC A 6 1.850 -7.282 -9.471 1.00 0.17 H new ATOM 0 H5'' DC A 6 0.126 -6.967 -9.446 1.00 0.17 H new ATOM 0 H4' DC A 6 1.822 -7.933 -7.137 1.00 0.20 H new ATOM 0 H3' DC A 6 0.232 -9.320 -9.208 1.00 0.30 H new ATOM 0 H2' DC A 6 -1.555 -9.872 -7.771 1.00 0.28 H new ATOM 0 H2'' DC A 6 -0.396 -10.717 -6.764 1.00 0.28 H new ATOM 0 H1' DC A 6 -0.179 -8.937 -5.283 1.00 0.22 H new ATOM 0 H41 DC A 6 -6.585 -7.408 -5.131 1.00 0.42 H new ATOM 0 H42 DC A 6 -6.088 -7.870 -3.500 1.00 0.42 H new ATOM 0 H5 DC A 6 -5.051 -7.414 -7.010 1.00 0.33 H new ATOM 0 H6 DC A 6 -2.753 -7.856 -7.711 1.00 0.28 H new ATOM 157 P DT A 7 2.802 -10.282 -9.089 1.00 0.45 P ATOM 158 OP1 DT A 7 3.907 -9.414 -8.627 1.00 0.55 O ATOM 159 OP2 DT A 7 2.222 -10.091 -10.440 1.00 0.50 O ATOM 160 O5' DT A 7 3.262 -11.822 -8.952 1.00 0.53 O ATOM 161 C5' DT A 7 2.393 -12.892 -9.353 1.00 0.51 C ATOM 162 C4' DT A 7 1.728 -13.587 -8.165 1.00 0.49 C ATOM 163 O4' DT A 7 0.913 -12.723 -7.377 1.00 0.39 O ATOM 164 C3' DT A 7 0.865 -14.714 -8.602 1.00 0.58 C ATOM 165 O3' DT A 7 1.615 -15.905 -8.755 1.00 0.73 O ATOM 166 C2' DT A 7 -0.183 -14.828 -7.538 1.00 0.54 C ATOM 167 C1' DT A 7 -0.079 -13.540 -6.737 1.00 0.42 C ATOM 168 N1 DT A 7 -1.374 -12.851 -6.689 1.00 0.36 N ATOM 169 C2 DT A 7 -1.949 -12.595 -5.463 1.00 0.31 C ATOM 170 O2 DT A 7 -1.440 -12.914 -4.410 1.00 0.35 O ATOM 171 N3 DT A 7 -3.159 -11.947 -5.506 1.00 0.31 N ATOM 172 C4 DT A 7 -3.837 -11.537 -6.631 1.00 0.37 C ATOM 173 O4 DT A 7 -4.900 -10.968 -6.525 1.00 0.44 O ATOM 174 C5 DT A 7 -3.165 -11.846 -7.866 1.00 0.39 C ATOM 175 C7 DT A 7 -3.810 -11.453 -9.193 1.00 0.46 C ATOM 176 C6 DT A 7 -1.978 -12.480 -7.853 1.00 0.37 C ATOM 0 H5' DT A 7 2.964 -13.624 -9.924 1.00 0.51 H new ATOM 0 H5'' DT A 7 1.623 -12.500 -10.017 1.00 0.51 H new ATOM 0 H4' DT A 7 2.564 -13.939 -7.561 1.00 0.49 H new ATOM 0 H3' DT A 7 0.416 -14.541 -9.580 1.00 0.58 H new ATOM 0 H2' DT A 7 -1.176 -14.942 -7.974 1.00 0.54 H new ATOM 0 H2'' DT A 7 -0.010 -15.700 -6.907 1.00 0.54 H new ATOM 0 HO3' DT A 7 1.022 -16.631 -9.041 1.00 0.73 H new ATOM 0 H1' DT A 7 0.206 -13.750 -5.706 1.00 0.42 H new ATOM 0 H3 DT A 7 -3.602 -11.749 -4.609 1.00 0.31 H new ATOM 0 H71 DT A 7 -3.033 -11.255 -9.931 1.00 0.46 H new ATOM 0 H72 DT A 7 -4.445 -12.267 -9.544 1.00 0.46 H new ATOM 0 H73 DT A 7 -4.414 -10.556 -9.053 1.00 0.46 H new ATOM 0 H6 DT A 7 -1.491 -12.701 -8.791 1.00 0.37 H new TER 190 DT A 7 ATOM 191 O5' DA B 2 -5.916 -15.932 2.022 1.00 1.15 O ATOM 192 C5' DA B 2 -6.531 -14.948 2.855 1.00 0.97 C ATOM 193 C4' DA B 2 -5.635 -13.724 3.008 1.00 0.68 C ATOM 194 O4' DA B 2 -5.356 -13.136 1.722 1.00 0.63 O ATOM 195 C3' DA B 2 -6.304 -12.656 3.860 1.00 0.52 C ATOM 196 O3' DA B 2 -5.339 -11.976 4.671 1.00 0.38 O ATOM 197 C2' DA B 2 -6.872 -11.712 2.832 1.00 0.44 C ATOM 198 C1' DA B 2 -5.840 -11.783 1.708 1.00 0.41 C ATOM 199 N9 DA B 2 -6.366 -11.460 0.361 1.00 0.36 N ATOM 200 C8 DA B 2 -7.614 -11.116 -0.091 1.00 0.40 C ATOM 201 N7 DA B 2 -7.744 -10.898 -1.357 1.00 0.37 N ATOM 202 C5 DA B 2 -6.446 -11.116 -1.813 1.00 0.32 C ATOM 203 C6 DA B 2 -5.871 -11.054 -3.080 1.00 0.36 C ATOM 204 N6 DA B 2 -6.549 -10.745 -4.177 1.00 0.39 N ATOM 205 N1 DA B 2 -4.567 -11.327 -3.180 1.00 0.44 N ATOM 206 C2 DA B 2 -3.855 -11.645 -2.108 1.00 0.47 C ATOM 207 N3 DA B 2 -4.288 -11.736 -0.862 1.00 0.41 N ATOM 208 C4 DA B 2 -5.608 -11.456 -0.782 1.00 0.34 C ATOM 0 H5' DA B 2 -6.739 -15.375 3.836 1.00 0.97 H new ATOM 0 H5'' DA B 2 -7.488 -14.651 2.427 1.00 0.97 H new ATOM 0 H4' DA B 2 -4.715 -14.063 3.485 1.00 0.68 H new ATOM 0 H3' DA B 2 -7.050 -13.060 4.545 1.00 0.52 H new ATOM 0 H2' DA B 2 -7.860 -12.026 2.495 1.00 0.44 H new ATOM 0 H2'' DA B 2 -6.975 -10.700 3.224 1.00 0.44 H new ATOM 0 HO5' DA B 2 -5.318 -15.492 1.383 1.00 1.15 H new ATOM 0 H1' DA B 2 -5.071 -11.032 1.889 1.00 0.41 H new ATOM 0 H8 DA B 2 -8.453 -11.031 0.584 1.00 0.40 H new ATOM 0 H61 DA B 2 -6.074 -10.715 -5.079 1.00 0.39 H new ATOM 0 H62 DA B 2 -7.546 -10.537 -4.119 1.00 0.39 H new ATOM 0 H2 DA B 2 -2.808 -11.852 -2.270 1.00 0.47 H new ATOM 221 P DG B 3 -4.751 -12.634 6.019 1.00 0.47 P ATOM 222 OP1 DG B 3 -4.192 -13.965 5.693 1.00 0.60 O ATOM 223 OP2 DG B 3 -5.777 -12.508 7.079 1.00 0.61 O ATOM 224 O5' DG B 3 -3.535 -11.640 6.374 1.00 0.41 O ATOM 225 C5' DG B 3 -3.798 -10.287 6.759 1.00 0.37 C ATOM 226 C4' DG B 3 -3.064 -9.280 5.874 1.00 0.25 C ATOM 227 O4' DG B 3 -3.432 -9.423 4.483 1.00 0.21 O ATOM 228 C3' DG B 3 -3.419 -7.848 6.286 1.00 0.24 C ATOM 229 O3' DG B 3 -2.253 -7.071 6.576 1.00 0.25 O ATOM 230 C2' DG B 3 -4.121 -7.289 5.083 1.00 0.27 C ATOM 231 C1' DG B 3 -3.542 -8.105 3.942 1.00 0.20 C ATOM 232 N9 DG B 3 -4.374 -8.063 2.723 1.00 0.23 N ATOM 233 C8 DG B 3 -5.716 -7.867 2.565 1.00 0.27 C ATOM 234 N7 DG B 3 -6.178 -7.863 1.362 1.00 0.32 N ATOM 235 C5 DG B 3 -5.022 -8.084 0.618 1.00 0.28 C ATOM 236 C6 DG B 3 -4.868 -8.186 -0.782 1.00 0.30 C ATOM 237 O6 DG B 3 -5.716 -8.105 -1.641 1.00 0.36 O ATOM 238 N1 DG B 3 -3.555 -8.411 -1.135 1.00 0.26 N ATOM 239 C2 DG B 3 -2.501 -8.525 -0.261 1.00 0.23 C ATOM 240 N2 DG B 3 -1.317 -8.760 -0.808 1.00 0.22 N ATOM 241 N3 DG B 3 -2.626 -8.428 1.066 1.00 0.22 N ATOM 242 C4 DG B 3 -3.915 -8.207 1.435 1.00 0.23 C ATOM 0 H5' DG B 3 -3.498 -10.142 7.797 1.00 0.37 H new ATOM 0 H5'' DG B 3 -4.870 -10.099 6.708 1.00 0.37 H new ATOM 0 H4' DG B 3 -1.999 -9.475 6.000 1.00 0.25 H new ATOM 0 H3' DG B 3 -4.024 -7.828 7.193 1.00 0.24 H new ATOM 0 H2' DG B 3 -5.202 -7.407 5.156 1.00 0.27 H new ATOM 0 H2'' DG B 3 -3.924 -6.224 4.959 1.00 0.27 H new ATOM 0 H1' DG B 3 -2.583 -7.711 3.605 1.00 0.20 H new ATOM 0 H8 DG B 3 -6.365 -7.721 3.416 1.00 0.27 H new ATOM 0 H1 DG B 3 -3.348 -8.501 -2.130 1.00 0.26 H new ATOM 0 H21 DG B 3 -0.492 -8.856 -0.216 1.00 0.22 H new ATOM 0 H22 DG B 3 -1.231 -8.845 -1.821 1.00 0.22 H new ATOM 254 P DC B 4 -2.362 -5.816 7.578 1.00 0.26 P ATOM 255 OP1 DC B 4 -1.940 -6.273 8.922 1.00 0.47 O ATOM 256 OP2 DC B 4 -3.690 -5.190 7.397 1.00 0.44 O ATOM 257 O5' DC B 4 -1.251 -4.804 7.006 1.00 0.23 O ATOM 258 C5' DC B 4 0.104 -4.867 7.461 1.00 0.20 C ATOM 259 C4' DC B 4 0.873 -3.616 7.066 1.00 0.20 C ATOM 260 O4' DC B 4 0.906 -3.395 5.654 1.00 0.21 O ATOM 261 C3' DC B 4 0.342 -2.453 7.764 1.00 0.21 C ATOM 262 O3' DC B 4 1.066 -2.233 8.979 1.00 0.27 O ATOM 263 C2' DC B 4 0.554 -1.327 6.771 1.00 0.22 C ATOM 264 C1' DC B 4 0.669 -2.006 5.413 1.00 0.19 C ATOM 265 N1 DC B 4 -0.540 -1.820 4.589 1.00 0.23 N ATOM 266 C2 DC B 4 -0.365 -1.617 3.234 1.00 0.23 C ATOM 267 O2 DC B 4 0.741 -1.623 2.738 1.00 0.23 O ATOM 268 N3 DC B 4 -1.461 -1.432 2.468 1.00 0.28 N ATOM 269 C4 DC B 4 -2.685 -1.443 2.988 1.00 0.32 C ATOM 270 N4 DC B 4 -3.711 -1.258 2.166 1.00 0.36 N ATOM 271 C5 DC B 4 -2.892 -1.654 4.388 1.00 0.31 C ATOM 272 C6 DC B 4 -1.782 -1.840 5.155 1.00 0.26 C ATOM 0 H5' DC B 4 0.592 -5.746 7.039 1.00 0.20 H new ATOM 0 H5'' DC B 4 0.122 -4.982 8.545 1.00 0.20 H new ATOM 0 H4' DC B 4 1.908 -3.775 7.370 1.00 0.20 H new ATOM 0 H3' DC B 4 -0.702 -2.554 8.059 1.00 0.21 H new ATOM 0 H2' DC B 4 -0.279 -0.624 6.790 1.00 0.22 H new ATOM 0 H2'' DC B 4 1.455 -0.760 7.005 1.00 0.22 H new ATOM 0 H1' DC B 4 1.488 -1.558 4.850 1.00 0.19 H new ATOM 0 H41 DC B 4 -4.664 -1.260 2.531 1.00 0.36 H new ATOM 0 H42 DC B 4 -3.547 -1.113 1.170 1.00 0.36 H new ATOM 0 H5 DC B 4 -3.883 -1.665 4.817 1.00 0.31 H new ATOM 0 H6 DC B 4 -1.885 -2.004 6.217 1.00 0.26 H new ATOM 284 P DG B 5 0.479 -1.277 10.133 1.00 0.34 P ATOM 285 OP1 DG B 5 1.428 -1.292 11.270 1.00 0.50 O ATOM 286 OP2 DG B 5 -0.942 -1.629 10.357 1.00 0.47 O ATOM 287 O5' DG B 5 0.535 0.170 9.435 1.00 0.31 O ATOM 288 C5' DG B 5 1.782 0.832 9.184 1.00 0.25 C ATOM 289 C4' DG B 5 1.573 2.098 8.363 1.00 0.23 C ATOM 290 O4' DG B 5 1.040 1.821 7.066 1.00 0.27 O ATOM 291 C3' DG B 5 0.591 3.019 9.049 1.00 0.24 C ATOM 292 O3' DG B 5 1.331 3.936 9.864 1.00 0.30 O ATOM 293 C2' DG B 5 -0.139 3.714 7.883 1.00 0.28 C ATOM 294 C1' DG B 5 0.369 3.005 6.622 1.00 0.25 C ATOM 295 N9 DG B 5 -0.692 2.624 5.666 1.00 0.24 N ATOM 296 C8 DG B 5 -1.961 2.169 5.879 1.00 0.27 C ATOM 297 N7 DG B 5 -2.662 1.854 4.838 1.00 0.28 N ATOM 298 C5 DG B 5 -1.766 2.125 3.802 1.00 0.25 C ATOM 299 C6 DG B 5 -1.930 1.981 2.402 1.00 0.26 C ATOM 300 O6 DG B 5 -2.899 1.602 1.778 1.00 0.29 O ATOM 301 N1 DG B 5 -0.792 2.354 1.719 1.00 0.24 N ATOM 302 C2 DG B 5 0.369 2.815 2.287 1.00 0.23 C ATOM 303 N2 DG B 5 1.346 3.120 1.444 1.00 0.21 N ATOM 304 N3 DG B 5 0.541 2.962 3.602 1.00 0.23 N ATOM 305 C4 DG B 5 -0.565 2.596 4.299 1.00 0.23 C ATOM 0 H5' DG B 5 2.455 0.158 8.654 1.00 0.25 H new ATOM 0 H5'' DG B 5 2.261 1.083 10.130 1.00 0.25 H new ATOM 0 H4' DG B 5 2.556 2.559 8.268 1.00 0.23 H new ATOM 0 H3' DG B 5 -0.121 2.524 9.709 1.00 0.24 H new ATOM 0 H2' DG B 5 -1.220 3.619 7.981 1.00 0.28 H new ATOM 0 H2'' DG B 5 0.086 4.780 7.855 1.00 0.28 H new ATOM 0 H1' DG B 5 1.015 3.697 6.082 1.00 0.25 H new ATOM 0 H8 DG B 5 -2.364 2.076 6.877 1.00 0.27 H new ATOM 0 H1 DG B 5 -0.815 2.281 0.702 1.00 0.24 H new ATOM 0 H21 DG B 5 2.236 3.468 1.800 1.00 0.21 H new ATOM 0 H22 DG B 5 1.207 3.006 0.440 1.00 0.21 H new ATOM 317 P DC B 6 0.608 4.949 10.878 1.00 0.38 P ATOM 318 OP1 DC B 6 1.621 5.465 11.825 1.00 0.58 O ATOM 319 OP2 DC B 6 -0.632 4.316 11.383 1.00 0.68 O ATOM 320 O5' DC B 6 0.200 6.128 9.873 1.00 0.19 O ATOM 321 C5' DC B 6 -0.116 7.442 10.323 1.00 0.23 C ATOM 322 C4' DC B 6 -0.177 8.377 9.133 1.00 0.24 C ATOM 323 O4' DC B 6 -1.139 7.915 8.183 1.00 0.23 O ATOM 324 C3' DC B 6 -0.602 9.773 9.560 1.00 0.31 C ATOM 325 O3' DC B 6 0.500 10.685 9.489 1.00 0.35 O ATOM 326 C2' DC B 6 -1.651 10.176 8.525 1.00 0.30 C ATOM 327 C1' DC B 6 -1.638 9.062 7.502 1.00 0.26 C ATOM 328 N1 DC B 6 -2.981 8.793 6.959 1.00 0.28 N ATOM 329 C2 DC B 6 -3.188 8.967 5.602 1.00 0.30 C ATOM 330 O2 DC B 6 -2.295 9.344 4.872 1.00 0.31 O ATOM 331 N3 DC B 6 -4.415 8.695 5.102 1.00 0.31 N ATOM 332 C4 DC B 6 -5.405 8.270 5.890 1.00 0.30 C ATOM 333 N4 DC B 6 -6.586 8.012 5.342 1.00 0.35 N ATOM 334 C5 DC B 6 -5.204 8.089 7.292 1.00 0.30 C ATOM 335 C6 DC B 6 -3.981 8.362 7.783 1.00 0.29 C ATOM 0 H5' DC B 6 0.636 7.787 11.033 1.00 0.23 H new ATOM 0 H5'' DC B 6 -1.072 7.439 10.847 1.00 0.23 H new ATOM 0 H4' DC B 6 0.820 8.402 8.694 1.00 0.24 H new ATOM 0 H3' DC B 6 -0.971 9.791 10.586 1.00 0.31 H new ATOM 0 H2' DC B 6 -2.635 10.282 8.981 1.00 0.30 H new ATOM 0 H2'' DC B 6 -1.407 11.135 8.068 1.00 0.30 H new ATOM 0 H1' DC B 6 -1.019 9.335 6.648 1.00 0.26 H new ATOM 0 H41 DC B 6 -7.358 7.686 5.924 1.00 0.35 H new ATOM 0 H42 DC B 6 -6.722 8.140 4.339 1.00 0.35 H new ATOM 0 H5 DC B 6 -6.002 7.746 7.934 1.00 0.30 H new ATOM 0 H6 DC B 6 -3.789 8.239 8.839 1.00 0.29 H new ATOM 347 P DT B 7 1.623 10.777 10.637 1.00 0.35 P ATOM 348 OP1 DT B 7 2.748 9.892 10.256 1.00 0.51 O ATOM 349 OP2 DT B 7 0.962 10.616 11.952 1.00 0.43 O ATOM 350 O5' DT B 7 2.112 12.309 10.499 1.00 0.38 O ATOM 351 C5' DT B 7 1.222 13.397 10.791 1.00 0.35 C ATOM 352 C4' DT B 7 0.670 14.060 9.530 1.00 0.31 C ATOM 353 O4' DT B 7 -0.077 13.177 8.696 1.00 0.22 O ATOM 354 C3' DT B 7 -0.227 15.198 9.864 1.00 0.36 C ATOM 355 O3' DT B 7 0.505 16.397 10.050 1.00 0.49 O ATOM 356 C2' DT B 7 -1.180 15.281 8.713 1.00 0.38 C ATOM 357 C1' DT B 7 -1.009 13.978 7.953 1.00 0.29 C ATOM 358 N1 DT B 7 -2.300 13.291 7.810 1.00 0.24 N ATOM 359 C2 DT B 7 -2.776 13.013 6.546 1.00 0.33 C ATOM 360 O2 DT B 7 -2.181 13.309 5.532 1.00 0.43 O ATOM 361 N3 DT B 7 -3.990 12.372 6.500 1.00 0.33 N ATOM 362 C4 DT B 7 -4.762 11.988 7.571 1.00 0.27 C ATOM 363 O4 DT B 7 -5.817 11.420 7.383 1.00 0.32 O ATOM 364 C5 DT B 7 -4.189 12.317 8.852 1.00 0.21 C ATOM 365 C7 DT B 7 -4.942 11.953 10.131 1.00 0.30 C ATOM 366 C6 DT B 7 -3.001 12.944 8.928 1.00 0.19 C ATOM 0 H5' DT B 7 1.748 14.142 11.388 1.00 0.35 H new ATOM 0 H5'' DT B 7 0.393 13.031 11.397 1.00 0.35 H new ATOM 0 H4' DT B 7 1.557 14.393 8.991 1.00 0.31 H new ATOM 0 H3' DT B 7 -0.755 15.049 10.806 1.00 0.36 H new ATOM 0 H2' DT B 7 -2.206 15.401 9.060 1.00 0.38 H new ATOM 0 H2'' DT B 7 -0.956 16.138 8.078 1.00 0.38 H new ATOM 0 HO3' DT B 7 -0.112 17.127 10.267 1.00 0.49 H new ATOM 0 H1' DT B 7 -0.635 14.161 6.946 1.00 0.29 H new ATOM 0 H3 DT B 7 -4.358 12.158 5.573 1.00 0.33 H new ATOM 0 H71 DT B 7 -4.228 11.765 10.933 1.00 0.30 H new ATOM 0 H72 DT B 7 -5.597 12.777 10.414 1.00 0.30 H new ATOM 0 H73 DT B 7 -5.539 11.057 9.959 1.00 0.30 H new ATOM 0 H6 DT B 7 -2.592 13.179 9.899 1.00 0.19 H new TER 380 DT B 7 ATOM 381 N THR C 1 0.208 7.426 -0.563 1.00 0.14 N ATOM 382 CA THR C 1 1.548 8.072 -0.723 1.00 0.14 C ATOM 383 C THR C 1 1.729 9.200 0.291 1.00 0.16 C ATOM 384 O THR C 1 0.772 9.647 0.898 1.00 0.19 O ATOM 385 CB THR C 1 1.632 8.687 -2.121 1.00 0.17 C ATOM 386 OG1 THR C 1 0.502 9.533 -2.310 1.00 0.19 O ATOM 387 CG2 THR C 1 1.602 7.594 -3.195 1.00 0.23 C ATOM 0 H3 THR C 1 0.197 6.518 -1.071 1.00 0.14 H new ATOM 0 HA THR C 1 2.318 7.316 -0.570 1.00 0.14 H new ATOM 0 HB THR C 1 2.564 9.246 -2.207 1.00 0.17 H new ATOM 0 HG21 THR C 1 1.663 8.052 -4.182 1.00 0.23 H new ATOM 0 HG22 THR C 1 2.449 6.922 -3.054 1.00 0.23 H new ATOM 0 HG23 THR C 1 0.673 7.029 -3.114 1.00 0.23 H new HETATM 394 N DVA C 2 2.949 9.649 0.450 1.00 0.17 N HETATM 395 CA DVA C 2 3.244 10.764 1.403 1.00 0.22 C HETATM 396 CB DVA C 2 4.469 11.559 0.891 1.00 0.23 C HETATM 397 CG1 DVA C 2 4.719 12.773 1.789 1.00 0.33 C HETATM 398 CG2 DVA C 2 5.737 10.694 0.890 1.00 0.30 C HETATM 399 C DVA C 2 3.446 10.256 2.851 1.00 0.27 C HETATM 400 O DVA C 2 4.432 9.602 3.155 1.00 0.32 O HETATM 0 HG23 DVA C 2 5.945 10.353 1.904 1.00 0.30 H new HETATM 0 HG22 DVA C 2 5.589 9.831 0.240 1.00 0.30 H new HETATM 0 HG21 DVA C 2 6.579 11.283 0.525 1.00 0.30 H new HETATM 0 HG13 DVA C 2 3.842 13.420 1.778 1.00 0.33 H new HETATM 0 HG12 DVA C 2 4.910 12.438 2.809 1.00 0.33 H new HETATM 0 HG11 DVA C 2 5.583 13.326 1.421 1.00 0.33 H new HETATM 0 HB DVA C 2 4.249 11.875 -0.129 1.00 0.23 H new HETATM 0 HA DVA C 2 2.382 11.430 1.441 1.00 0.22 H new HETATM 0 H DVA C 2 3.528 9.521 -0.380 1.00 0.17 H new ATOM 410 N PRO C 3 2.505 10.582 3.721 1.00 0.30 N ATOM 411 CA PRO C 3 1.280 11.378 3.385 1.00 0.32 C ATOM 412 C PRO C 3 1.606 12.860 3.070 1.00 0.34 C ATOM 413 O PRO C 3 2.485 13.431 3.697 1.00 0.40 O ATOM 414 CB PRO C 3 0.424 11.259 4.651 1.00 0.36 C ATOM 415 CG PRO C 3 1.445 10.972 5.801 1.00 0.35 C ATOM 416 CD PRO C 3 2.582 10.185 5.148 1.00 0.35 C ATOM 0 HA PRO C 3 0.783 11.010 2.488 1.00 0.32 H new ATOM 0 HB2 PRO C 3 -0.134 12.176 4.838 1.00 0.36 H new ATOM 0 HB3 PRO C 3 -0.306 10.454 4.560 1.00 0.36 H new ATOM 0 HG2 PRO C 3 1.811 11.899 6.241 1.00 0.35 H new ATOM 0 HG3 PRO C 3 0.981 10.399 6.604 1.00 0.35 H new ATOM 0 HD2 PRO C 3 3.548 10.440 5.584 1.00 0.35 H new ATOM 0 HD3 PRO C 3 2.449 9.110 5.273 1.00 0.35 H new HETATM 424 N SAR C 4 0.929 13.506 2.118 1.00 0.36 N HETATM 425 CA SAR C 4 -0.171 12.865 1.301 1.00 0.38 C HETATM 426 C SAR C 4 0.315 12.473 -0.112 1.00 0.29 C HETATM 427 O SAR C 4 1.506 12.382 -0.348 1.00 0.28 O HETATM 428 CN SAR C 4 1.204 14.963 1.899 1.00 0.44 C HETATM 0 HN3 SAR C 4 1.489 15.127 0.860 1.00 0.44 H new HETATM 0 HN2 SAR C 4 0.308 15.540 2.125 1.00 0.44 H new HETATM 0 HN1 SAR C 4 2.016 15.282 2.552 1.00 0.44 H new HETATM 0 HA3 SAR C 4 -0.537 11.978 1.818 1.00 0.38 H new HETATM 0 HA2 SAR C 4 -1.011 13.555 1.218 1.00 0.38 H new HETATM 434 N MVA C 5 -0.611 12.248 -1.049 1.00 0.35 N HETATM 435 CN MVA C 5 -2.036 12.048 -0.608 1.00 0.53 C HETATM 436 CA MVA C 5 -0.262 11.867 -2.480 1.00 0.38 C HETATM 437 CB MVA C 5 0.063 13.127 -3.321 1.00 0.45 C HETATM 438 CG1 MVA C 5 -1.226 13.883 -3.624 1.00 0.61 C HETATM 439 CG2 MVA C 5 1.002 14.077 -2.567 1.00 0.46 C HETATM 440 C MVA C 5 0.880 10.841 -2.573 1.00 0.26 C HETATM 441 O MVA C 5 2.013 11.179 -2.887 1.00 0.39 O HETATM 0 HG23 MVA C 5 0.529 14.395 -1.638 1.00 0.46 H new HETATM 0 HG22 MVA C 5 1.936 13.562 -2.341 1.00 0.46 H new HETATM 0 HG21 MVA C 5 1.209 14.950 -3.185 1.00 0.46 H new HETATM 0 HG13 MVA C 5 -1.903 13.238 -4.184 1.00 0.61 H new HETATM 0 HG12 MVA C 5 -1.700 14.183 -2.689 1.00 0.61 H new HETATM 0 HG11 MVA C 5 -0.997 14.769 -4.216 1.00 0.61 H new HETATM 0 HN3 MVA C 5 -2.698 12.644 -1.236 1.00 0.53 H new HETATM 0 HN2 MVA C 5 -2.301 10.995 -0.699 1.00 0.53 H new HETATM 0 HN1 MVA C 5 -2.143 12.360 0.431 1.00 0.53 H new HETATM 0 HB MVA C 5 0.549 12.796 -4.238 1.00 0.45 H new HETATM 0 HA MVA C 5 -1.146 11.382 -2.893 1.00 0.38 H new HETATM 453 C1 PXZ C 6 -1.220 5.645 -0.353 1.00 0.15 C HETATM 454 C PXZ C 6 0.086 6.131 -0.487 1.00 0.13 C HETATM 455 O PXZ C 6 1.038 5.375 -0.542 1.00 0.19 O HETATM 456 C2 PXZ C 6 -1.919 5.269 -1.511 1.00 0.18 C HETATM 457 N2 PXZ C 6 -1.312 5.366 -2.713 1.00 0.22 N HETATM 458 C3 PXZ C 6 -3.238 4.791 -1.398 1.00 0.21 C HETATM 459 O3 PXZ C 6 -3.856 4.461 -2.398 1.00 0.25 O HETATM 460 C4 PXZ C 6 -3.846 4.697 -0.127 1.00 0.22 C HETATM 461 O5 PXZ C 6 -3.779 4.970 2.259 1.00 0.23 O HETATM 462 C6 PXZ C 6 -3.589 5.281 4.632 1.00 0.24 C HETATM 463 C7 PXZ C 6 -2.858 5.663 5.764 1.00 0.22 C HETATM 464 C8 PXZ C 6 -1.552 6.136 5.622 1.00 0.20 C HETATM 465 C9 PXZ C 6 -0.973 6.231 4.355 1.00 0.20 C HETATM 466 C' PXZ C 6 0.340 6.723 4.295 1.00 0.21 C HETATM 467 O' PXZ C 6 0.549 7.915 4.423 1.00 0.27 O HETATM 468 N10 PXZ C 6 -1.145 5.924 2.002 1.00 0.18 N HETATM 469 C11 PXZ C 6 -1.825 5.553 0.913 1.00 0.18 C HETATM 470 C12 PXZ C 6 -3.139 5.079 1.030 1.00 0.21 C HETATM 471 C13 PXZ C 6 -3.015 5.371 3.350 1.00 0.22 C HETATM 472 C14 PXZ C 6 -1.701 5.847 3.211 1.00 0.21 C HETATM 473 C15 PXZ C 6 -5.273 4.186 0.009 1.00 0.28 C HETATM 474 C16 PXZ C 6 -5.004 4.769 4.801 1.00 0.28 C HETATM 0 HN22 PXZ C 6 -1.812 5.095 -3.560 1.00 0.22 H new HETATM 0 HN21 PXZ C 6 -0.354 5.710 -2.774 1.00 0.22 H new HETATM 0 H163 PXZ C 6 -4.996 3.879 5.430 1.00 0.28 H new HETATM 0 H162 PXZ C 6 -5.616 5.539 5.270 1.00 0.28 H new HETATM 0 H161 PXZ C 6 -5.420 4.520 3.825 1.00 0.28 H new HETATM 0 H153 PXZ C 6 -5.946 4.833 -0.553 1.00 0.28 H new HETATM 0 H152 PXZ C 6 -5.335 3.171 -0.383 1.00 0.28 H new HETATM 0 H151 PXZ C 6 -5.561 4.187 1.060 1.00 0.28 H new HETATM 0 H8 PXZ C 6 -0.983 6.432 6.503 1.00 0.20 H new HETATM 0 H7 PXZ C 6 -3.308 5.591 6.754 1.00 0.22 H new ATOM 485 N THR C 7 1.316 5.871 4.133 1.00 0.16 N ATOM 486 CA THR C 7 2.744 6.350 4.102 1.00 0.17 C ATOM 487 C THR C 7 3.579 5.698 2.991 1.00 0.18 C ATOM 488 O THR C 7 3.275 4.617 2.512 1.00 0.22 O ATOM 489 CB THR C 7 3.426 5.971 5.416 1.00 0.18 C ATOM 490 OG1 THR C 7 3.271 4.563 5.631 1.00 0.18 O ATOM 491 CG2 THR C 7 2.823 6.724 6.616 1.00 0.26 C ATOM 0 HA THR C 7 2.698 7.426 3.932 1.00 0.17 H new ATOM 0 HB THR C 7 4.478 6.244 5.339 1.00 0.18 H new ATOM 0 HG21 THR C 7 3.337 6.424 7.529 1.00 0.26 H new ATOM 0 HG22 THR C 7 2.941 7.798 6.469 1.00 0.26 H new ATOM 0 HG23 THR C 7 1.763 6.484 6.701 1.00 0.26 H new HETATM 498 N DVA C 8 4.652 6.347 2.606 1.00 0.19 N HETATM 499 CA DVA C 8 5.550 5.767 1.548 1.00 0.20 C HETATM 500 CB DVA C 8 7.052 6.200 1.772 1.00 0.26 C HETATM 501 CG1 DVA C 8 7.255 7.713 1.645 1.00 0.38 C HETATM 502 CG2 DVA C 8 7.499 5.794 3.175 1.00 0.31 C HETATM 503 C DVA C 8 5.064 6.140 0.126 1.00 0.19 C HETATM 504 O DVA C 8 5.013 7.306 -0.235 1.00 0.23 O HETATM 0 HG23 DVA C 8 6.867 6.285 3.915 1.00 0.31 H new HETATM 0 HG22 DVA C 8 7.414 4.713 3.285 1.00 0.31 H new HETATM 0 HG21 DVA C 8 8.536 6.094 3.328 1.00 0.31 H new HETATM 0 HG13 DVA C 8 6.959 8.037 0.647 1.00 0.38 H new HETATM 0 HG12 DVA C 8 6.645 8.226 2.389 1.00 0.38 H new HETATM 0 HG11 DVA C 8 8.305 7.954 1.808 1.00 0.38 H new HETATM 0 HB DVA C 8 7.638 5.702 1.000 1.00 0.26 H new HETATM 0 HA DVA C 8 5.502 4.682 1.636 1.00 0.20 H new HETATM 0 H DVA C 8 5.044 6.936 3.341 1.00 0.19 H new ATOM 514 N PRO C 9 4.726 5.133 -0.660 1.00 0.17 N ATOM 515 CA PRO C 9 4.766 3.698 -0.270 1.00 0.14 C ATOM 516 C PRO C 9 6.199 3.224 0.071 1.00 0.12 C ATOM 517 O PRO C 9 7.136 3.637 -0.597 1.00 0.16 O ATOM 518 CB PRO C 9 4.203 2.970 -1.486 1.00 0.19 C ATOM 519 CG PRO C 9 4.485 3.955 -2.694 1.00 0.21 C ATOM 520 CD PRO C 9 4.269 5.336 -2.041 1.00 0.22 C ATOM 0 HA PRO C 9 4.193 3.503 0.637 1.00 0.14 H new ATOM 0 HB2 PRO C 9 4.691 2.007 -1.635 1.00 0.19 H new ATOM 0 HB3 PRO C 9 3.137 2.773 -1.374 1.00 0.19 H new ATOM 0 HG2 PRO C 9 5.496 3.842 -3.084 1.00 0.21 H new ATOM 0 HG3 PRO C 9 3.801 3.786 -3.526 1.00 0.21 H new ATOM 0 HD2 PRO C 9 4.844 6.113 -2.545 1.00 0.22 H new ATOM 0 HD3 PRO C 9 3.223 5.639 -2.078 1.00 0.22 H new HETATM 528 N SAR C 10 6.410 2.380 1.083 1.00 0.12 N HETATM 529 CA SAR C 10 5.311 1.823 1.955 1.00 0.12 C HETATM 530 C SAR C 10 5.412 2.345 3.405 1.00 0.15 C HETATM 531 O SAR C 10 6.319 3.082 3.746 1.00 0.22 O HETATM 532 CN SAR C 10 7.825 2.037 1.439 1.00 0.17 C HETATM 0 HN3 SAR C 10 8.046 2.400 2.443 1.00 0.17 H new HETATM 0 HN2 SAR C 10 7.956 0.955 1.407 1.00 0.17 H new HETATM 0 HN1 SAR C 10 8.503 2.506 0.726 1.00 0.17 H new HETATM 0 HA3 SAR C 10 4.342 2.095 1.537 1.00 0.12 H new HETATM 0 HA2 SAR C 10 5.364 0.734 1.956 1.00 0.12 H new HETATM 538 N MVA C 11 4.480 1.953 4.265 1.00 0.15 N HETATM 539 CN MVA C 11 3.437 0.951 3.881 1.00 0.16 C HETATM 540 CA MVA C 11 4.498 2.398 5.705 1.00 0.18 C HETATM 541 CB MVA C 11 5.721 1.774 6.417 1.00 0.23 C HETATM 542 CG1 MVA C 11 5.691 2.077 7.919 1.00 0.34 C HETATM 543 CG2 MVA C 11 5.726 0.251 6.237 1.00 0.28 C HETATM 544 C MVA C 11 4.499 3.941 5.830 1.00 0.17 C HETATM 545 O MVA C 11 5.525 4.546 6.106 1.00 0.20 O HETATM 0 HG23 MVA C 11 4.815 -0.169 6.664 1.00 0.28 H new HETATM 0 HG22 MVA C 11 5.773 0.010 5.175 1.00 0.28 H new HETATM 0 HG21 MVA C 11 6.593 -0.172 6.744 1.00 0.28 H new HETATM 0 HG13 MVA C 11 5.708 3.156 8.073 1.00 0.34 H new HETATM 0 HG12 MVA C 11 4.782 1.663 8.356 1.00 0.34 H new HETATM 0 HG11 MVA C 11 6.561 1.628 8.398 1.00 0.34 H new HETATM 0 HN3 MVA C 11 3.572 0.043 4.468 1.00 0.16 H new HETATM 0 HN2 MVA C 11 2.447 1.364 4.074 1.00 0.16 H new HETATM 0 HN1 MVA C 11 3.532 0.715 2.821 1.00 0.16 H new HETATM 0 HB MVA C 11 6.616 2.208 5.971 1.00 0.23 H new HETATM 0 HA MVA C 11 3.586 2.049 6.190 1.00 0.18 H new TER 557 MVA C 11 ATOM 558 N THR D 1 0.257 -7.038 2.086 1.00 0.13 N ATOM 559 CA THR D 1 1.590 -7.649 2.378 1.00 0.13 C ATOM 560 C THR D 1 1.903 -8.759 1.377 1.00 0.13 C ATOM 561 O THR D 1 1.028 -9.222 0.666 1.00 0.19 O ATOM 562 CB THR D 1 1.546 -8.276 3.771 1.00 0.18 C ATOM 563 OG1 THR D 1 0.427 -9.157 3.830 1.00 0.21 O ATOM 564 CG2 THR D 1 1.374 -7.204 4.852 1.00 0.27 C ATOM 0 H3 THR D 1 0.169 -6.137 2.598 1.00 0.13 H new ATOM 0 HA THR D 1 2.352 -6.873 2.313 1.00 0.13 H new ATOM 0 HB THR D 1 2.482 -8.806 3.948 1.00 0.18 H new ATOM 0 HG21 THR D 1 1.346 -7.678 5.833 1.00 0.27 H new ATOM 0 HG22 THR D 1 2.211 -6.507 4.810 1.00 0.27 H new ATOM 0 HG23 THR D 1 0.443 -6.663 4.683 1.00 0.27 H new HETATM 571 N DVA D 2 3.144 -9.177 1.342 1.00 0.13 N HETATM 572 CA DVA D 2 3.568 -10.273 0.415 1.00 0.17 C HETATM 573 CB DVA D 2 4.759 -11.036 1.043 1.00 0.21 C HETATM 574 CG1 DVA D 2 5.144 -12.230 0.164 1.00 0.26 C HETATM 575 CG2 DVA D 2 5.989 -10.131 1.185 1.00 0.26 C HETATM 576 C DVA D 2 3.900 -9.741 -1.000 1.00 0.19 C HETATM 577 O DVA D 2 4.890 -9.051 -1.194 1.00 0.22 O HETATM 0 HG23 DVA D 2 6.290 -9.769 0.202 1.00 0.26 H new HETATM 0 HG22 DVA D 2 5.745 -9.283 1.825 1.00 0.26 H new HETATM 0 HG21 DVA D 2 6.808 -10.697 1.629 1.00 0.26 H new HETATM 0 HG13 DVA D 2 4.294 -12.906 0.076 1.00 0.26 H new HETATM 0 HG12 DVA D 2 5.430 -11.876 -0.826 1.00 0.26 H new HETATM 0 HG11 DVA D 2 5.983 -12.759 0.616 1.00 0.26 H new HETATM 0 HB DVA D 2 4.443 -11.374 2.030 1.00 0.21 H new HETATM 0 HA DVA D 2 2.736 -10.965 0.283 1.00 0.17 H new HETATM 0 H DVA D 2 3.632 -9.040 2.227 1.00 0.13 H new ATOM 587 N PRO D 3 3.063 -10.081 -1.966 1.00 0.21 N ATOM 588 CA PRO D 3 1.836 -10.921 -1.773 1.00 0.24 C ATOM 589 C PRO D 3 2.172 -12.396 -1.435 1.00 0.29 C ATOM 590 O PRO D 3 3.126 -12.935 -1.972 1.00 0.35 O ATOM 591 CB PRO D 3 1.118 -10.811 -3.126 1.00 0.23 C ATOM 592 CG PRO D 3 2.250 -10.474 -4.154 1.00 0.25 C ATOM 593 CD PRO D 3 3.279 -9.657 -3.371 1.00 0.23 C ATOM 0 HA PRO D 3 1.233 -10.581 -0.931 1.00 0.24 H new ATOM 0 HB2 PRO D 3 0.615 -11.743 -3.383 1.00 0.23 H new ATOM 0 HB3 PRO D 3 0.356 -10.032 -3.107 1.00 0.23 H new ATOM 0 HG2 PRO D 3 2.696 -11.382 -4.560 1.00 0.25 H new ATOM 0 HG3 PRO D 3 1.858 -9.907 -4.998 1.00 0.25 H new ATOM 0 HD2 PRO D 3 4.296 -9.869 -3.702 1.00 0.23 H new ATOM 0 HD3 PRO D 3 3.120 -8.586 -3.496 1.00 0.23 H new HETATM 601 N SAR D 4 1.422 -13.072 -0.563 1.00 0.34 N HETATM 602 CA SAR D 4 0.223 -12.476 0.144 1.00 0.38 C HETATM 603 C SAR D 4 0.551 -12.081 1.602 1.00 0.33 C HETATM 604 O SAR D 4 1.707 -11.951 1.957 1.00 0.33 O HETATM 605 CN SAR D 4 1.729 -14.521 -0.328 1.00 0.43 C HETATM 0 HN3 SAR D 4 1.915 -14.686 0.733 1.00 0.43 H new HETATM 0 HN2 SAR D 4 0.882 -15.129 -0.646 1.00 0.43 H new HETATM 0 HN1 SAR D 4 2.613 -14.803 -0.900 1.00 0.43 H new HETATM 0 HA3 SAR D 4 -0.120 -11.597 -0.402 1.00 0.38 H new HETATM 0 HA2 SAR D 4 -0.596 -13.195 0.138 1.00 0.38 H new HETATM 611 N MVA D 5 -0.472 -11.896 2.444 1.00 0.34 N HETATM 612 CN MVA D 5 -1.849 -11.727 1.861 1.00 0.52 C HETATM 613 CA MVA D 5 -0.278 -11.517 3.904 1.00 0.34 C HETATM 614 CB MVA D 5 -0.001 -12.771 4.767 1.00 0.40 C HETATM 615 CG1 MVA D 5 -1.289 -13.569 4.936 1.00 0.54 C HETATM 616 CG2 MVA D 5 1.038 -13.691 4.114 1.00 0.45 C HETATM 617 C MVA D 5 0.818 -10.456 4.118 1.00 0.27 C HETATM 618 O MVA D 5 1.925 -10.765 4.538 1.00 0.43 O HETATM 0 HG23 MVA D 5 0.673 -14.019 3.141 1.00 0.45 H new HETATM 0 HG22 MVA D 5 1.975 -13.149 3.987 1.00 0.45 H new HETATM 0 HG21 MVA D 5 1.205 -14.560 4.750 1.00 0.45 H new HETATM 0 HG13 MVA D 5 -2.039 -12.949 5.428 1.00 0.54 H new HETATM 0 HG12 MVA D 5 -1.657 -13.877 3.957 1.00 0.54 H new HETATM 0 HG11 MVA D 5 -1.093 -14.452 5.544 1.00 0.54 H new HETATM 0 HN3 MVA D 5 -2.557 -12.343 2.415 1.00 0.52 H new HETATM 0 HN2 MVA D 5 -2.147 -10.681 1.929 1.00 0.52 H new HETATM 0 HN1 MVA D 5 -1.842 -12.034 0.815 1.00 0.52 H new HETATM 0 HB MVA D 5 0.381 -12.426 5.728 1.00 0.40 H new HETATM 0 HA MVA D 5 -1.214 -11.062 4.227 1.00 0.34 H new HETATM 630 C1 PXZ D 6 -1.193 -5.299 1.743 1.00 0.18 C HETATM 631 C PXZ D 6 0.105 -5.748 2.004 1.00 0.16 C HETATM 632 O PXZ D 6 1.025 -4.965 2.156 1.00 0.26 O HETATM 633 C2 PXZ D 6 -2.017 -4.968 2.828 1.00 0.21 C HETATM 634 N2 PXZ D 6 -1.534 -5.069 4.085 1.00 0.23 N HETATM 635 C3 PXZ D 6 -3.331 -4.530 2.586 1.00 0.27 C HETATM 636 O3 PXZ D 6 -4.058 -4.236 3.522 1.00 0.32 O HETATM 637 C4 PXZ D 6 -3.809 -4.431 1.260 1.00 0.29 C HETATM 638 O5 PXZ D 6 -3.493 -4.665 -1.112 1.00 0.28 O HETATM 639 C6 PXZ D 6 -3.056 -4.949 -3.459 1.00 0.25 C HETATM 640 C7 PXZ D 6 -2.201 -5.304 -4.509 1.00 0.22 C HETATM 641 C8 PXZ D 6 -0.905 -5.740 -4.236 1.00 0.18 C HETATM 642 C9 PXZ D 6 -0.453 -5.826 -2.916 1.00 0.16 C HETATM 643 C' PXZ D 6 0.865 -6.279 -2.729 1.00 0.12 C HETATM 644 O' PXZ D 6 1.121 -7.464 -2.842 1.00 0.20 O HETATM 645 N10 PXZ D 6 -0.870 -5.542 -0.594 1.00 0.18 N HETATM 646 C11 PXZ D 6 -1.667 -5.205 0.423 1.00 0.20 C HETATM 647 C12 PXZ D 6 -2.976 -4.770 0.177 1.00 0.26 C HETATM 648 C13 PXZ D 6 -2.612 -5.031 -2.122 1.00 0.25 C HETATM 649 C14 PXZ D 6 -1.303 -5.469 -1.852 1.00 0.19 C HETATM 650 C15 PXZ D 6 -5.229 -3.965 0.985 1.00 0.36 C HETATM 651 C16 PXZ D 6 -4.459 -4.477 -3.778 1.00 0.34 C HETATM 0 HN22 PXZ D 6 -2.127 -4.830 4.880 1.00 0.23 H new HETATM 0 HN21 PXZ D 6 -0.576 -5.384 4.240 1.00 0.23 H new HETATM 0 H163 PXZ D 6 -4.410 -3.584 -4.402 1.00 0.34 H new HETATM 0 H162 PXZ D 6 -4.995 -5.263 -4.311 1.00 0.34 H new HETATM 0 H161 PXZ D 6 -4.984 -4.244 -2.852 1.00 0.34 H new HETATM 0 H153 PXZ D 6 -5.934 -4.645 1.463 1.00 0.36 H new HETATM 0 H152 PXZ D 6 -5.366 -2.960 1.384 1.00 0.36 H new HETATM 0 H151 PXZ D 6 -5.407 -3.955 -0.090 1.00 0.36 H new HETATM 0 H8 PXZ D 6 -0.241 -6.015 -5.056 1.00 0.18 H new HETATM 0 H7 PXZ D 6 -2.548 -5.240 -5.540 1.00 0.22 H new ATOM 662 N THR D 7 1.794 -5.401 -2.465 1.00 0.11 N ATOM 663 CA THR D 7 3.226 -5.838 -2.294 1.00 0.14 C ATOM 664 C THR D 7 3.920 -5.174 -1.097 1.00 0.17 C ATOM 665 O THR D 7 3.530 -4.115 -0.634 1.00 0.24 O ATOM 666 CB THR D 7 4.030 -5.428 -3.528 1.00 0.17 C ATOM 667 OG1 THR D 7 3.857 -4.023 -3.751 1.00 0.18 O ATOM 668 CG2 THR D 7 3.575 -6.188 -4.787 1.00 0.23 C ATOM 0 HA THR D 7 3.196 -6.917 -2.141 1.00 0.14 H new ATOM 0 HB THR D 7 5.076 -5.671 -3.343 1.00 0.17 H new ATOM 0 HG21 THR D 7 4.171 -5.867 -5.641 1.00 0.23 H new ATOM 0 HG22 THR D 7 3.708 -7.259 -4.633 1.00 0.23 H new ATOM 0 HG23 THR D 7 2.523 -5.977 -4.979 1.00 0.23 H new HETATM 675 N DVA D 8 4.973 -5.790 -0.617 1.00 0.19 N HETATM 676 CA DVA D 8 5.739 -5.198 0.534 1.00 0.17 C HETATM 677 CB DVA D 8 7.268 -5.588 0.463 1.00 0.24 C HETATM 678 CG1 DVA D 8 7.498 -7.097 0.596 1.00 0.31 C HETATM 679 CG2 DVA D 8 7.847 -5.153 -0.881 1.00 0.35 C HETATM 680 C DVA D 8 5.121 -5.599 1.897 1.00 0.15 C HETATM 681 O DVA D 8 5.072 -6.770 2.243 1.00 0.17 O HETATM 0 HG23 DVA D 8 7.309 -5.651 -1.687 1.00 0.35 H new HETATM 0 HG22 DVA D 8 7.744 -4.073 -0.989 1.00 0.35 H new HETATM 0 HG21 DVA D 8 8.902 -5.423 -0.927 1.00 0.35 H new HETATM 0 HG13 DVA D 8 7.109 -7.441 1.554 1.00 0.31 H new HETATM 0 HG12 DVA D 8 6.983 -7.616 -0.212 1.00 0.31 H new HETATM 0 HG11 DVA D 8 8.566 -7.309 0.540 1.00 0.31 H new HETATM 0 HB DVA D 8 7.756 -5.084 1.297 1.00 0.24 H new HETATM 0 HA DVA D 8 5.667 -4.114 0.450 1.00 0.17 H new HETATM 0 H DVA D 8 5.456 -6.359 -1.312 1.00 0.19 H new ATOM 691 N PRO D 9 4.671 -4.610 2.650 1.00 0.15 N ATOM 692 CA PRO D 9 4.703 -3.171 2.276 1.00 0.17 C ATOM 693 C PRO D 9 6.148 -2.649 2.085 1.00 0.21 C ATOM 694 O PRO D 9 7.025 -3.038 2.843 1.00 0.24 O ATOM 695 CB PRO D 9 3.994 -2.472 3.433 1.00 0.19 C ATOM 696 CG PRO D 9 4.183 -3.460 4.657 1.00 0.18 C ATOM 697 CD PRO D 9 4.083 -4.842 3.976 1.00 0.17 C ATOM 0 HA PRO D 9 4.219 -2.984 1.317 1.00 0.17 H new ATOM 0 HB2 PRO D 9 4.433 -1.496 3.638 1.00 0.19 H new ATOM 0 HB3 PRO D 9 2.939 -2.307 3.213 1.00 0.19 H new ATOM 0 HG2 PRO D 9 5.144 -3.318 5.151 1.00 0.18 H new ATOM 0 HG3 PRO D 9 3.412 -3.322 5.415 1.00 0.18 H new ATOM 0 HD2 PRO D 9 4.630 -5.604 4.531 1.00 0.17 H new ATOM 0 HD3 PRO D 9 3.050 -5.181 3.904 1.00 0.17 H new HETATM 705 N SAR D 10 6.434 -1.791 1.103 1.00 0.23 N HETATM 706 CA SAR D 10 5.414 -1.260 0.124 1.00 0.21 C HETATM 707 C SAR D 10 5.682 -1.765 -1.310 1.00 0.18 C HETATM 708 O SAR D 10 6.640 -2.475 -1.558 1.00 0.24 O HETATM 709 CN SAR D 10 7.868 -1.407 0.894 1.00 0.26 C HETATM 0 HN3 SAR D 10 8.200 -1.759 -0.083 1.00 0.26 H new HETATM 0 HN2 SAR D 10 7.965 -0.322 0.941 1.00 0.26 H new HETATM 0 HN1 SAR D 10 8.483 -1.860 1.671 1.00 0.26 H new HETATM 0 HA3 SAR D 10 4.416 -1.566 0.437 1.00 0.21 H new HETATM 0 HA2 SAR D 10 5.432 -0.170 0.135 1.00 0.21 H new HETATM 715 N MVA D 11 4.835 -1.392 -2.261 1.00 0.15 N HETATM 716 CN MVA D 11 3.726 -0.428 -1.977 1.00 0.19 C HETATM 717 CA MVA D 11 5.015 -1.822 -3.694 1.00 0.16 C HETATM 718 CB MVA D 11 6.284 -1.155 -4.274 1.00 0.21 C HETATM 719 CG1 MVA D 11 6.416 -1.443 -5.773 1.00 0.27 C HETATM 720 CG2 MVA D 11 6.220 0.368 -4.080 1.00 0.27 C HETATM 721 C MVA D 11 5.079 -3.363 -3.823 1.00 0.17 C HETATM 722 O MVA D 11 6.147 -3.934 -3.997 1.00 0.25 O HETATM 0 HG23 MVA D 11 5.343 0.764 -4.593 1.00 0.27 H new HETATM 0 HG22 MVA D 11 6.152 0.597 -3.016 1.00 0.27 H new HETATM 0 HG21 MVA D 11 7.119 0.825 -4.493 1.00 0.27 H new HETATM 0 HG13 MVA D 11 6.482 -2.519 -5.932 1.00 0.27 H new HETATM 0 HG12 MVA D 11 5.544 -1.052 -6.297 1.00 0.27 H new HETATM 0 HG11 MVA D 11 7.316 -0.963 -6.158 1.00 0.27 H new HETATM 0 HN3 MVA D 11 3.889 0.491 -2.541 1.00 0.19 H new HETATM 0 HN2 MVA D 11 2.775 -0.871 -2.272 1.00 0.19 H new HETATM 0 HN1 MVA D 11 3.705 -0.201 -0.911 1.00 0.19 H new HETATM 0 HB MVA D 11 7.144 -1.567 -3.745 1.00 0.21 H new HETATM 0 HA MVA D 11 4.148 -1.496 -4.269 1.00 0.16 H new TER 734 MVA D 11