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 180:sc= 0 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 180:sc= 0 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+ -169:sc=-0.00134 (180deg=-0.156) USER MOD Single : D 1 THR N :NH3+ -168:sc= -0.0111 (180deg=-0.179) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 2 -8.732 14.178 -1.841 1.00 0.55 O ATOM 2 C5' DA A 2 -7.669 14.981 -2.363 1.00 0.47 C ATOM 3 C4' DA A 2 -6.385 14.167 -2.512 1.00 0.30 C ATOM 4 O4' DA A 2 -6.007 13.587 -1.248 1.00 0.33 O ATOM 5 C3' DA A 2 -6.565 13.030 -3.500 1.00 0.21 C ATOM 6 O3' DA A 2 -5.363 12.858 -4.267 1.00 0.18 O ATOM 7 C2' DA A 2 -6.831 11.839 -2.611 1.00 0.19 C ATOM 8 C1' DA A 2 -6.027 12.152 -1.347 1.00 0.21 C ATOM 9 N9 DA A 2 -6.587 11.587 -0.091 1.00 0.23 N ATOM 10 C8 DA A 2 -7.699 10.832 0.173 1.00 0.25 C ATOM 11 N7 DA A 2 -7.920 10.514 1.408 1.00 0.28 N ATOM 12 C5 DA A 2 -6.842 11.117 2.054 1.00 0.26 C ATOM 13 C6 DA A 2 -6.450 11.178 3.399 1.00 0.29 C ATOM 14 N6 DA A 2 -7.130 10.611 4.389 1.00 0.35 N ATOM 15 N1 DA A 2 -5.333 11.854 3.691 1.00 0.29 N ATOM 16 C2 DA A 2 -4.633 12.442 2.728 1.00 0.28 C ATOM 17 N3 DA A 2 -4.903 12.452 1.431 1.00 0.26 N ATOM 18 C4 DA A 2 -6.032 11.765 1.156 1.00 0.24 C ATOM 0 H5' DA A 2 -7.491 15.828 -1.701 1.00 0.47 H new ATOM 0 H5'' DA A 2 -7.959 15.388 -3.331 1.00 0.47 H new ATOM 0 H4' DA A 2 -5.615 14.851 -2.869 1.00 0.30 H new ATOM 0 H3' DA A 2 -7.364 13.193 -4.224 1.00 0.21 H new ATOM 0 H2' DA A 2 -7.894 11.729 -2.394 1.00 0.19 H new ATOM 0 H2'' DA A 2 -6.503 10.909 -3.076 1.00 0.19 H new ATOM 0 HO5' DA A 2 -9.542 14.723 -1.754 1.00 0.55 H new ATOM 0 H1' DA A 2 -5.043 11.694 -1.444 1.00 0.21 H new ATOM 0 H8 DA A 2 -8.364 10.515 -0.617 1.00 0.25 H new ATOM 0 H61 DA A 2 -6.794 10.690 5.349 1.00 0.35 H new ATOM 0 H62 DA A 2 -7.988 10.097 4.189 1.00 0.35 H new ATOM 0 H2 DA A 2 -3.744 12.972 3.037 1.00 0.28 H new ATOM 31 P DG A 3 -5.353 12.051 -5.664 1.00 0.15 P ATOM 32 OP1 DG A 3 -4.666 12.889 -6.674 1.00 0.26 O ATOM 33 OP2 DG A 3 -6.722 11.554 -5.932 1.00 0.20 O ATOM 34 O5' DG A 3 -4.420 10.782 -5.327 1.00 0.24 O ATOM 35 C5' DG A 3 -2.991 10.888 -5.241 1.00 0.24 C ATOM 36 C4' DG A 3 -2.413 9.729 -4.433 1.00 0.21 C ATOM 37 O4' DG A 3 -2.915 9.754 -3.079 1.00 0.21 O ATOM 38 C3' DG A 3 -2.813 8.387 -5.048 1.00 0.21 C ATOM 39 O3' DG A 3 -1.679 7.562 -5.336 1.00 0.24 O ATOM 40 C2' DG A 3 -3.654 7.743 -3.980 1.00 0.20 C ATOM 41 C1' DG A 3 -3.161 8.402 -2.701 1.00 0.20 C ATOM 42 N9 DG A 3 -4.128 8.301 -1.588 1.00 0.23 N ATOM 43 C8 DG A 3 -5.468 8.031 -1.587 1.00 0.29 C ATOM 44 N7 DG A 3 -6.065 7.990 -0.446 1.00 0.30 N ATOM 45 C5 DG A 3 -5.016 8.261 0.428 1.00 0.24 C ATOM 46 C6 DG A 3 -5.033 8.356 1.835 1.00 0.24 C ATOM 47 O6 DG A 3 -5.970 8.219 2.590 1.00 0.30 O ATOM 48 N1 DG A 3 -3.783 8.643 2.340 1.00 0.21 N ATOM 49 C2 DG A 3 -2.641 8.822 1.595 1.00 0.18 C ATOM 50 N2 DG A 3 -1.541 9.110 2.276 1.00 0.16 N ATOM 51 N3 DG A 3 -2.606 8.736 0.263 1.00 0.16 N ATOM 52 C4 DG A 3 -3.830 8.453 -0.254 1.00 0.20 C ATOM 0 H5' DG A 3 -2.719 11.835 -4.775 1.00 0.24 H new ATOM 0 H5'' DG A 3 -2.560 10.891 -6.242 1.00 0.24 H new ATOM 0 H4' DG A 3 -1.329 9.840 -4.440 1.00 0.21 H new ATOM 0 H3' DG A 3 -3.329 8.520 -5.999 1.00 0.21 H new ATOM 0 H2' DG A 3 -4.717 7.923 -4.142 1.00 0.20 H new ATOM 0 H2'' DG A 3 -3.514 6.662 -3.955 1.00 0.20 H new ATOM 0 H1' DG A 3 -2.271 7.908 -2.311 1.00 0.20 H new ATOM 0 H8 DG A 3 -6.006 7.859 -2.508 1.00 0.29 H new ATOM 0 H1 DG A 3 -3.698 8.730 3.353 1.00 0.21 H new ATOM 0 H21 DG A 3 -0.660 9.255 1.784 1.00 0.16 H new ATOM 0 H22 DG A 3 -1.576 9.187 3.293 1.00 0.16 H new ATOM 64 P DC A 4 -1.822 6.327 -6.365 1.00 0.22 P ATOM 65 OP1 DC A 4 -1.306 6.766 -7.682 1.00 0.28 O ATOM 66 OP2 DC A 4 -3.191 5.776 -6.260 1.00 0.31 O ATOM 67 O5' DC A 4 -0.804 5.241 -5.752 1.00 0.21 O ATOM 68 C5' DC A 4 0.597 5.302 -6.040 1.00 0.16 C ATOM 69 C4' DC A 4 1.325 4.064 -5.535 1.00 0.16 C ATOM 70 O4' DC A 4 1.191 3.853 -4.125 1.00 0.18 O ATOM 71 C3' DC A 4 0.896 2.885 -6.276 1.00 0.15 C ATOM 72 O3' DC A 4 1.748 2.668 -7.406 1.00 0.23 O ATOM 73 C2' DC A 4 1.025 1.769 -5.258 1.00 0.18 C ATOM 74 C1' DC A 4 0.988 2.455 -3.898 1.00 0.17 C ATOM 75 N1 DC A 4 -0.287 2.226 -3.198 1.00 0.14 N ATOM 76 C2 DC A 4 -0.240 1.998 -1.836 1.00 0.15 C ATOM 77 O2 DC A 4 0.812 2.024 -1.231 1.00 0.21 O ATOM 78 N3 DC A 4 -1.400 1.767 -1.186 1.00 0.14 N ATOM 79 C4 DC A 4 -2.565 1.756 -1.828 1.00 0.15 C ATOM 80 N4 DC A 4 -3.662 1.518 -1.119 1.00 0.19 N ATOM 81 C5 DC A 4 -2.637 1.993 -3.240 1.00 0.15 C ATOM 82 C6 DC A 4 -1.463 2.227 -3.887 1.00 0.14 C ATOM 0 H5' DC A 4 1.026 6.191 -5.578 1.00 0.16 H new ATOM 0 H5'' DC A 4 0.745 5.399 -7.116 1.00 0.16 H new ATOM 0 H4' DC A 4 2.386 4.240 -5.712 1.00 0.16 H new ATOM 0 H3' DC A 4 -0.113 2.966 -6.681 1.00 0.15 H new ATOM 0 H2' DC A 4 0.211 1.050 -5.358 1.00 0.18 H new ATOM 0 H2'' DC A 4 1.956 1.218 -5.395 1.00 0.18 H new ATOM 0 H1' DC A 4 1.767 2.042 -3.257 1.00 0.17 H new ATOM 0 H41 DC A 4 -4.573 1.502 -1.578 1.00 0.19 H new ATOM 0 H42 DC A 4 -3.594 1.351 -0.115 1.00 0.19 H new ATOM 0 H5 DC A 4 -3.580 1.986 -3.766 1.00 0.15 H new ATOM 0 H6 DC A 4 -1.463 2.414 -4.951 1.00 0.14 H new ATOM 94 P DG A 5 1.315 1.678 -8.601 1.00 0.29 P ATOM 95 OP1 DG A 5 2.361 1.741 -9.648 1.00 0.45 O ATOM 96 OP2 DG A 5 -0.095 1.958 -8.953 1.00 0.41 O ATOM 97 O5' DG A 5 1.380 0.228 -7.898 1.00 0.20 O ATOM 98 C5' DG A 5 2.628 -0.369 -7.523 1.00 0.17 C ATOM 99 C4' DG A 5 2.416 -1.594 -6.636 1.00 0.17 C ATOM 100 O4' DG A 5 1.692 -1.284 -5.440 1.00 0.15 O ATOM 101 C3' DG A 5 1.627 -2.661 -7.364 1.00 0.27 C ATOM 102 O3' DG A 5 2.546 -3.653 -7.830 1.00 0.47 O ATOM 103 C2' DG A 5 0.694 -3.244 -6.298 1.00 0.19 C ATOM 104 C1' DG A 5 1.041 -2.489 -5.022 1.00 0.16 C ATOM 105 N9 DG A 5 -0.126 -2.154 -4.184 1.00 0.17 N ATOM 106 C8 DG A 5 -1.382 -1.755 -4.531 1.00 0.18 C ATOM 107 N7 DG A 5 -2.198 -1.464 -3.566 1.00 0.19 N ATOM 108 C5 DG A 5 -1.400 -1.694 -2.440 1.00 0.16 C ATOM 109 C6 DG A 5 -1.704 -1.555 -1.059 1.00 0.18 C ATOM 110 O6 DG A 5 -2.743 -1.212 -0.526 1.00 0.21 O ATOM 111 N1 DG A 5 -0.621 -1.882 -0.268 1.00 0.20 N ATOM 112 C2 DG A 5 0.607 -2.296 -0.722 1.00 0.20 C ATOM 113 N2 DG A 5 1.515 -2.566 0.206 1.00 0.25 N ATOM 114 N3 DG A 5 0.908 -2.437 -2.012 1.00 0.20 N ATOM 115 C4 DG A 5 -0.138 -2.118 -2.813 1.00 0.16 C ATOM 0 H5' DG A 5 3.239 0.363 -6.995 1.00 0.17 H new ATOM 0 H5'' DG A 5 3.179 -0.657 -8.418 1.00 0.17 H new ATOM 0 H4' DG A 5 3.415 -1.947 -6.381 1.00 0.17 H new ATOM 0 H3' DG A 5 1.068 -2.289 -8.222 1.00 0.27 H new ATOM 0 H2' DG A 5 -0.352 -3.103 -6.569 1.00 0.19 H new ATOM 0 H2'' DG A 5 0.851 -4.316 -6.178 1.00 0.19 H new ATOM 0 H1' DG A 5 1.668 -3.125 -4.398 1.00 0.16 H new ATOM 0 H8 DG A 5 -1.685 -1.684 -5.565 1.00 0.18 H new ATOM 0 H1 DG A 5 -0.744 -1.810 0.742 1.00 0.20 H new ATOM 0 H21 DG A 5 2.447 -2.878 -0.068 1.00 0.25 H new ATOM 0 H22 DG A 5 1.282 -2.462 1.193 1.00 0.25 H new ATOM 127 P DC A 6 2.239 -4.543 -9.128 1.00 0.64 P ATOM 128 OP1 DC A 6 3.387 -5.453 -9.344 1.00 1.00 O ATOM 129 OP2 DC A 6 1.782 -3.652 -10.219 1.00 1.03 O ATOM 130 O5' DC A 6 0.984 -5.420 -8.644 1.00 0.29 O ATOM 131 C5' DC A 6 0.870 -6.798 -8.999 1.00 0.19 C ATOM 132 C4' DC A 6 0.824 -7.681 -7.762 1.00 0.14 C ATOM 133 O4' DC A 6 -0.243 -7.274 -6.907 1.00 0.15 O ATOM 134 C3' DC A 6 0.565 -9.130 -8.153 1.00 0.18 C ATOM 135 O3' DC A 6 1.696 -9.951 -7.849 1.00 0.22 O ATOM 136 C2' DC A 6 -0.606 -9.548 -7.276 1.00 0.18 C ATOM 137 C1' DC A 6 -0.730 -8.445 -6.267 1.00 0.14 C ATOM 138 N1 DC A 6 -2.115 -8.251 -5.836 1.00 0.18 N ATOM 139 C2 DC A 6 -2.431 -8.482 -4.513 1.00 0.19 C ATOM 140 O2 DC A 6 -1.593 -8.864 -3.723 1.00 0.17 O ATOM 141 N3 DC A 6 -3.705 -8.267 -4.118 1.00 0.23 N ATOM 142 C4 DC A 6 -4.631 -7.842 -4.977 1.00 0.26 C ATOM 143 N4 DC A 6 -5.861 -7.639 -4.525 1.00 0.31 N ATOM 144 C5 DC A 6 -4.315 -7.604 -6.351 1.00 0.27 C ATOM 145 C6 DC A 6 -3.045 -7.822 -6.735 1.00 0.22 C ATOM 0 H5' DC A 6 1.715 -7.087 -9.624 1.00 0.19 H new ATOM 0 H5'' DC A 6 -0.032 -6.950 -9.592 1.00 0.19 H new ATOM 0 H4' DC A 6 1.783 -7.589 -7.253 1.00 0.14 H new ATOM 0 H3' DC A 6 0.370 -9.235 -9.220 1.00 0.18 H new ATOM 0 H2' DC A 6 -1.520 -9.657 -7.860 1.00 0.18 H new ATOM 0 H2'' DC A 6 -0.419 -10.508 -6.794 1.00 0.18 H new ATOM 0 H1' DC A 6 -0.164 -8.686 -5.367 1.00 0.14 H new ATOM 0 H41 DC A 6 -6.590 -7.314 -5.160 1.00 0.31 H new ATOM 0 H42 DC A 6 -6.078 -7.808 -3.543 1.00 0.31 H new ATOM 0 H5 DC A 6 -5.064 -7.264 -7.050 1.00 0.27 H new ATOM 0 H6 DC A 6 -2.760 -7.656 -7.763 1.00 0.22 H new ATOM 157 P DT A 7 2.895 -10.182 -8.896 1.00 0.29 P ATOM 158 OP1 DT A 7 4.040 -9.345 -8.471 1.00 0.32 O ATOM 159 OP2 DT A 7 2.356 -10.059 -10.271 1.00 0.38 O ATOM 160 O5' DT A 7 3.271 -11.730 -8.632 1.00 0.35 O ATOM 161 C5' DT A 7 2.363 -12.789 -8.977 1.00 0.33 C ATOM 162 C4' DT A 7 1.719 -13.435 -7.749 1.00 0.30 C ATOM 163 O4' DT A 7 0.900 -12.545 -6.992 1.00 0.28 O ATOM 164 C3' DT A 7 0.864 -14.590 -8.119 1.00 0.31 C ATOM 165 O3' DT A 7 1.629 -15.774 -8.246 1.00 0.36 O ATOM 166 C2' DT A 7 -0.150 -14.676 -7.023 1.00 0.29 C ATOM 167 C1' DT A 7 -0.055 -13.354 -6.284 1.00 0.27 C ATOM 168 N1 DT A 7 -1.368 -12.693 -6.216 1.00 0.24 N ATOM 169 C2 DT A 7 -1.906 -12.389 -4.978 1.00 0.27 C ATOM 170 O2 DT A 7 -1.348 -12.647 -3.932 1.00 0.32 O ATOM 171 N3 DT A 7 -3.133 -11.769 -4.998 1.00 0.27 N ATOM 172 C4 DT A 7 -3.861 -11.424 -6.115 1.00 0.28 C ATOM 173 O4 DT A 7 -4.934 -10.871 -5.988 1.00 0.31 O ATOM 174 C5 DT A 7 -3.226 -11.778 -7.365 1.00 0.28 C ATOM 175 C7 DT A 7 -3.919 -11.452 -8.688 1.00 0.31 C ATOM 176 C6 DT A 7 -2.025 -12.390 -7.374 1.00 0.25 C ATOM 0 H5' DT A 7 2.898 -13.550 -9.545 1.00 0.33 H new ATOM 0 H5'' DT A 7 1.582 -12.395 -9.628 1.00 0.33 H new ATOM 0 H4' DT A 7 2.568 -13.747 -7.141 1.00 0.30 H new ATOM 0 H3' DT A 7 0.386 -14.464 -9.091 1.00 0.31 H new ATOM 0 H2' DT A 7 -1.151 -14.831 -7.425 1.00 0.29 H new ATOM 0 H2'' DT A 7 0.060 -15.514 -6.358 1.00 0.29 H new ATOM 0 HO3' DT A 7 1.041 -16.519 -8.489 1.00 0.36 H new ATOM 0 H1' DT A 7 0.266 -13.509 -5.254 1.00 0.27 H new ATOM 0 H3 DT A 7 -3.546 -11.541 -4.094 1.00 0.27 H new ATOM 0 H71 DT A 7 -3.168 -11.277 -9.459 1.00 0.31 H new ATOM 0 H72 DT A 7 -4.553 -12.288 -8.982 1.00 0.31 H new ATOM 0 H73 DT A 7 -4.531 -10.558 -8.568 1.00 0.31 H new ATOM 0 H6 DT A 7 -1.571 -12.647 -8.320 1.00 0.25 H new TER 190 DT A 7 ATOM 191 O5' DA B 2 -8.543 -14.025 2.436 1.00 0.68 O ATOM 192 C5' DA B 2 -7.499 -14.766 3.074 1.00 0.67 C ATOM 193 C4' DA B 2 -6.290 -13.877 3.363 1.00 0.44 C ATOM 194 O4' DA B 2 -5.805 -13.274 2.147 1.00 0.38 O ATOM 195 C3' DA B 2 -6.651 -12.755 4.319 1.00 0.32 C ATOM 196 O3' DA B 2 -5.554 -12.515 5.214 1.00 0.33 O ATOM 197 C2' DA B 2 -6.885 -11.581 3.398 1.00 0.25 C ATOM 198 C1' DA B 2 -5.923 -11.842 2.235 1.00 0.24 C ATOM 199 N9 DA B 2 -6.374 -11.313 0.920 1.00 0.27 N ATOM 200 C8 DA B 2 -7.496 -10.628 0.529 1.00 0.42 C ATOM 201 N7 DA B 2 -7.596 -10.323 -0.725 1.00 0.43 N ATOM 202 C5 DA B 2 -6.417 -10.854 -1.242 1.00 0.28 C ATOM 203 C6 DA B 2 -5.875 -10.886 -2.532 1.00 0.26 C ATOM 204 N6 DA B 2 -6.473 -10.360 -3.595 1.00 0.34 N ATOM 205 N1 DA B 2 -4.693 -11.489 -2.694 1.00 0.28 N ATOM 206 C2 DA B 2 -4.069 -12.033 -1.658 1.00 0.34 C ATOM 207 N3 DA B 2 -4.480 -12.065 -0.399 1.00 0.30 N ATOM 208 C4 DA B 2 -5.674 -11.452 -0.256 1.00 0.23 C ATOM 0 H5' DA B 2 -7.198 -15.598 2.437 1.00 0.67 H new ATOM 0 H5'' DA B 2 -7.870 -15.195 4.005 1.00 0.67 H new ATOM 0 H4' DA B 2 -5.525 -14.513 3.808 1.00 0.44 H new ATOM 0 H3' DA B 2 -7.516 -12.964 4.949 1.00 0.32 H new ATOM 0 H2' DA B 2 -7.920 -11.536 3.060 1.00 0.25 H new ATOM 0 H2'' DA B 2 -6.670 -10.634 3.892 1.00 0.25 H new ATOM 0 HO5' DA B 2 -9.304 -14.617 2.260 1.00 0.68 H new ATOM 0 H1' DA B 2 -4.986 -11.325 2.440 1.00 0.24 H new ATOM 0 H8 DA B 2 -8.264 -10.355 1.238 1.00 0.42 H new ATOM 0 H61 DA B 2 -6.027 -10.415 -4.511 1.00 0.34 H new ATOM 0 H62 DA B 2 -7.378 -9.901 -3.496 1.00 0.34 H new ATOM 0 H2 DA B 2 -3.119 -12.503 -1.864 1.00 0.34 H new ATOM 221 P DG B 3 -5.733 -11.705 6.597 1.00 0.33 P ATOM 222 OP1 DG B 3 -5.149 -12.523 7.684 1.00 0.41 O ATOM 223 OP2 DG B 3 -7.134 -11.236 6.703 1.00 0.37 O ATOM 224 O5' DG B 3 -4.792 -10.422 6.360 1.00 0.38 O ATOM 225 C5' DG B 3 -3.361 -10.518 6.416 1.00 0.36 C ATOM 226 C4' DG B 3 -2.708 -9.362 5.662 1.00 0.27 C ATOM 227 O4' DG B 3 -3.068 -9.399 4.265 1.00 0.26 O ATOM 228 C3' DG B 3 -3.180 -8.018 6.224 1.00 0.24 C ATOM 229 O3' DG B 3 -2.085 -7.181 6.616 1.00 0.20 O ATOM 230 C2' DG B 3 -3.912 -7.388 5.072 1.00 0.22 C ATOM 231 C1' DG B 3 -3.287 -8.052 3.855 1.00 0.22 C ATOM 232 N9 DG B 3 -4.137 -7.967 2.649 1.00 0.24 N ATOM 233 C8 DG B 3 -5.474 -7.713 2.510 1.00 0.27 C ATOM 234 N7 DG B 3 -5.952 -7.688 1.315 1.00 0.31 N ATOM 235 C5 DG B 3 -4.818 -7.952 0.553 1.00 0.27 C ATOM 236 C6 DG B 3 -4.690 -8.056 -0.848 1.00 0.29 C ATOM 237 O6 DG B 3 -5.548 -7.936 -1.695 1.00 0.34 O ATOM 238 N1 DG B 3 -3.392 -8.331 -1.221 1.00 0.27 N ATOM 239 C2 DG B 3 -2.329 -8.492 -0.362 1.00 0.24 C ATOM 240 N2 DG B 3 -1.161 -8.771 -0.926 1.00 0.24 N ATOM 241 N3 DG B 3 -2.430 -8.396 0.966 1.00 0.21 N ATOM 242 C4 DG B 3 -3.704 -8.125 1.353 1.00 0.23 C ATOM 0 H5' DG B 3 -3.039 -11.466 5.986 1.00 0.36 H new ATOM 0 H5'' DG B 3 -3.032 -10.512 7.455 1.00 0.36 H new ATOM 0 H4' DG B 3 -1.629 -9.466 5.779 1.00 0.27 H new ATOM 0 H3' DG B 3 -3.789 -8.149 7.118 1.00 0.24 H new ATOM 0 H2' DG B 3 -4.984 -7.575 5.126 1.00 0.22 H new ATOM 0 H2'' DG B 3 -3.778 -6.306 5.053 1.00 0.22 H new ATOM 0 H1' DG B 3 -2.366 -7.553 3.554 1.00 0.22 H new ATOM 0 H8 DG B 3 -6.104 -7.540 3.370 1.00 0.27 H new ATOM 0 H1 DG B 3 -3.203 -8.423 -2.219 1.00 0.27 H new ATOM 0 H21 DG B 3 -0.333 -8.902 -0.345 1.00 0.24 H new ATOM 0 H22 DG B 3 -1.091 -8.854 -1.940 1.00 0.24 H new ATOM 254 P DC B 4 -2.341 -5.939 7.612 1.00 0.22 P ATOM 255 OP1 DC B 4 -1.941 -6.359 8.974 1.00 0.28 O ATOM 256 OP2 DC B 4 -3.707 -5.419 7.376 1.00 0.29 O ATOM 257 O5' DC B 4 -1.292 -4.840 7.084 1.00 0.19 O ATOM 258 C5' DC B 4 0.077 -4.871 7.505 1.00 0.17 C ATOM 259 C4' DC B 4 0.824 -3.619 7.067 1.00 0.17 C ATOM 260 O4' DC B 4 0.824 -3.410 5.651 1.00 0.19 O ATOM 261 C3' DC B 4 0.301 -2.451 7.759 1.00 0.18 C ATOM 262 O3' DC B 4 1.032 -2.221 8.967 1.00 0.23 O ATOM 263 C2' DC B 4 0.509 -1.332 6.759 1.00 0.17 C ATOM 264 C1' DC B 4 0.616 -2.018 5.404 1.00 0.17 C ATOM 265 N1 DC B 4 -0.589 -1.814 4.584 1.00 0.16 N ATOM 266 C2 DC B 4 -0.415 -1.595 3.231 1.00 0.17 C ATOM 267 O2 DC B 4 0.690 -1.604 2.732 1.00 0.19 O ATOM 268 N3 DC B 4 -1.511 -1.390 2.470 1.00 0.18 N ATOM 269 C4 DC B 4 -2.732 -1.398 2.997 1.00 0.18 C ATOM 270 N4 DC B 4 -3.759 -1.186 2.185 1.00 0.20 N ATOM 271 C5 DC B 4 -2.936 -1.626 4.396 1.00 0.18 C ATOM 272 C6 DC B 4 -1.826 -1.832 5.156 1.00 0.18 C ATOM 0 H5' DC B 4 0.567 -5.752 7.090 1.00 0.17 H new ATOM 0 H5'' DC B 4 0.123 -4.962 8.590 1.00 0.17 H new ATOM 0 H4' DC B 4 1.867 -3.774 7.344 1.00 0.17 H new ATOM 0 H3' DC B 4 -0.742 -2.551 8.060 1.00 0.18 H new ATOM 0 H2' DC B 4 -0.323 -0.628 6.779 1.00 0.17 H new ATOM 0 H2'' DC B 4 1.412 -0.765 6.985 1.00 0.17 H new ATOM 0 H1' DC B 4 1.445 -1.589 4.840 1.00 0.17 H new ATOM 0 H41 DC B 4 -4.710 -1.185 2.555 1.00 0.20 H new ATOM 0 H42 DC B 4 -3.598 -1.024 1.191 1.00 0.20 H new ATOM 0 H5 DC B 4 -3.926 -1.634 4.828 1.00 0.18 H new ATOM 0 H6 DC B 4 -1.926 -2.010 6.216 1.00 0.18 H new ATOM 284 P DG B 5 0.443 -1.264 10.116 1.00 0.31 P ATOM 285 OP1 DG B 5 1.378 -1.300 11.263 1.00 0.45 O ATOM 286 OP2 DG B 5 -0.985 -1.600 10.319 1.00 0.41 O ATOM 287 O5' DG B 5 0.525 0.189 9.427 1.00 0.23 O ATOM 288 C5' DG B 5 1.786 0.819 9.161 1.00 0.18 C ATOM 289 C4' DG B 5 1.620 2.039 8.257 1.00 0.13 C ATOM 290 O4' DG B 5 1.025 1.711 6.997 1.00 0.13 O ATOM 291 C3' DG B 5 0.729 3.074 8.909 1.00 0.17 C ATOM 292 O3' DG B 5 1.562 4.089 9.471 1.00 0.39 O ATOM 293 C2' DG B 5 -0.111 3.636 7.758 1.00 0.18 C ATOM 294 C1' DG B 5 0.380 2.896 6.520 1.00 0.14 C ATOM 295 N9 DG B 5 -0.690 2.529 5.574 1.00 0.15 N ATOM 296 C8 DG B 5 -1.961 2.091 5.796 1.00 0.17 C ATOM 297 N7 DG B 5 -2.670 1.777 4.756 1.00 0.18 N ATOM 298 C5 DG B 5 -1.774 2.034 3.713 1.00 0.16 C ATOM 299 C6 DG B 5 -1.936 1.888 2.309 1.00 0.17 C ATOM 300 O6 DG B 5 -2.906 1.515 1.675 1.00 0.21 O ATOM 301 N1 DG B 5 -0.791 2.249 1.628 1.00 0.16 N ATOM 302 C2 DG B 5 0.373 2.699 2.199 1.00 0.14 C ATOM 303 N2 DG B 5 1.359 3.000 1.365 1.00 0.19 N ATOM 304 N3 DG B 5 0.542 2.848 3.513 1.00 0.13 N ATOM 305 C4 DG B 5 -0.567 2.495 4.207 1.00 0.14 C ATOM 0 H5' DG B 5 2.459 0.104 8.689 1.00 0.18 H new ATOM 0 H5'' DG B 5 2.249 1.121 10.100 1.00 0.18 H new ATOM 0 H4' DG B 5 2.627 2.425 8.097 1.00 0.13 H new ATOM 0 H3' DG B 5 0.100 2.677 9.705 1.00 0.17 H new ATOM 0 H2' DG B 5 -1.175 3.466 7.925 1.00 0.18 H new ATOM 0 H2'' DG B 5 0.027 4.712 7.656 1.00 0.18 H new ATOM 0 H1' DG B 5 1.044 3.554 5.959 1.00 0.14 H new ATOM 0 H8 DG B 5 -2.361 2.009 6.796 1.00 0.17 H new ATOM 0 H1 DG B 5 -0.812 2.175 0.611 1.00 0.16 H new ATOM 0 H21 DG B 5 2.249 3.340 1.729 1.00 0.19 H new ATOM 0 H22 DG B 5 1.227 2.892 0.359 1.00 0.19 H new ATOM 317 P DC B 6 1.096 4.942 10.746 1.00 0.51 P ATOM 318 OP1 DC B 6 2.184 5.887 11.089 1.00 0.90 O ATOM 319 OP2 DC B 6 0.564 4.017 11.771 1.00 0.85 O ATOM 320 O5' DC B 6 -0.134 5.783 10.150 1.00 0.27 O ATOM 321 C5' DC B 6 -0.323 7.154 10.497 1.00 0.28 C ATOM 322 C4' DC B 6 -0.269 8.045 9.267 1.00 0.24 C ATOM 323 O4' DC B 6 -1.228 7.614 8.303 1.00 0.24 O ATOM 324 C3' DC B 6 -0.613 9.481 9.640 1.00 0.27 C ATOM 325 O3' DC B 6 0.519 10.337 9.468 1.00 0.30 O ATOM 326 C2' DC B 6 -1.698 9.873 8.648 1.00 0.23 C ATOM 327 C1' DC B 6 -1.681 8.778 7.623 1.00 0.20 C ATOM 328 N1 DC B 6 -3.009 8.546 7.051 1.00 0.21 N ATOM 329 C2 DC B 6 -3.196 8.786 5.705 1.00 0.17 C ATOM 330 O2 DC B 6 -2.293 9.200 5.006 1.00 0.18 O ATOM 331 N3 DC B 6 -4.417 8.540 5.180 1.00 0.21 N ATOM 332 C4 DC B 6 -5.413 8.078 5.937 1.00 0.23 C ATOM 333 N4 DC B 6 -6.583 7.846 5.361 1.00 0.28 N ATOM 334 C5 DC B 6 -5.229 7.830 7.333 1.00 0.24 C ATOM 335 C6 DC B 6 -4.011 8.079 7.846 1.00 0.23 C ATOM 0 H5' DC B 6 0.446 7.462 11.206 1.00 0.28 H new ATOM 0 H5'' DC B 6 -1.284 7.276 10.996 1.00 0.28 H new ATOM 0 H4' DC B 6 0.740 7.986 8.858 1.00 0.24 H new ATOM 0 H3' DC B 6 -0.925 9.569 10.681 1.00 0.27 H new ATOM 0 H2' DC B 6 -2.671 9.948 9.133 1.00 0.23 H new ATOM 0 H2'' DC B 6 -1.491 10.843 8.196 1.00 0.23 H new ATOM 0 H1' DC B 6 -1.032 9.045 6.789 1.00 0.20 H new ATOM 0 H41 DC B 6 -7.363 7.492 5.915 1.00 0.28 H new ATOM 0 H42 DC B 6 -6.704 8.021 4.363 1.00 0.28 H new ATOM 0 H5 DC B 6 -6.034 7.458 7.950 1.00 0.24 H new ATOM 0 H6 DC B 6 -3.826 7.907 8.896 1.00 0.23 H new ATOM 347 P DT B 7 1.603 10.566 10.634 1.00 0.42 P ATOM 348 OP1 DT B 7 2.799 9.754 10.313 1.00 0.49 O ATOM 349 OP2 DT B 7 0.928 10.406 11.945 1.00 0.53 O ATOM 350 O5' DT B 7 1.977 12.123 10.439 1.00 0.44 O ATOM 351 C5' DT B 7 1.017 13.160 10.702 1.00 0.43 C ATOM 352 C4' DT B 7 0.494 13.813 9.422 1.00 0.38 C ATOM 353 O4' DT B 7 -0.219 12.919 8.568 1.00 0.31 O ATOM 354 C3' DT B 7 -0.424 14.941 9.717 1.00 0.42 C ATOM 355 O3' DT B 7 0.293 16.141 9.943 1.00 0.56 O ATOM 356 C2' DT B 7 -1.317 15.025 8.520 1.00 0.36 C ATOM 357 C1' DT B 7 -1.114 13.718 7.776 1.00 0.28 C ATOM 358 N1 DT B 7 -2.399 13.032 7.562 1.00 0.21 N ATOM 359 C2 DT B 7 -2.802 12.744 6.269 1.00 0.21 C ATOM 360 O2 DT B 7 -2.143 13.030 5.291 1.00 0.24 O ATOM 361 N3 DT B 7 -4.014 12.103 6.153 1.00 0.24 N ATOM 362 C4 DT B 7 -4.845 11.725 7.184 1.00 0.25 C ATOM 363 O4 DT B 7 -5.888 11.157 6.941 1.00 0.32 O ATOM 364 C5 DT B 7 -4.345 12.065 8.499 1.00 0.20 C ATOM 365 C7 DT B 7 -5.162 11.703 9.740 1.00 0.24 C ATOM 366 C6 DT B 7 -3.164 12.695 8.640 1.00 0.21 C ATOM 0 H5' DT B 7 1.474 13.922 11.334 1.00 0.43 H new ATOM 0 H5'' DT B 7 0.180 12.742 11.261 1.00 0.43 H new ATOM 0 H4' DT B 7 1.396 14.154 8.914 1.00 0.38 H new ATOM 0 H3' DT B 7 -0.998 14.785 10.630 1.00 0.42 H new ATOM 0 H2' DT B 7 -2.359 15.152 8.815 1.00 0.36 H new ATOM 0 H2'' DT B 7 -1.056 15.878 7.894 1.00 0.36 H new ATOM 0 HO3' DT B 7 -0.337 16.867 10.133 1.00 0.56 H new ATOM 0 H1' DT B 7 -0.690 13.895 6.787 1.00 0.28 H new ATOM 0 H3 DT B 7 -4.329 11.886 5.207 1.00 0.24 H new ATOM 0 H71 DT B 7 -4.490 11.525 10.579 1.00 0.24 H new ATOM 0 H72 DT B 7 -5.837 12.524 9.983 1.00 0.24 H new ATOM 0 H73 DT B 7 -5.743 10.802 9.543 1.00 0.24 H new ATOM 0 H6 DT B 7 -2.813 12.940 9.632 1.00 0.21 H new TER 380 DT B 7 ATOM 381 N THR C 1 0.270 7.462 -0.500 1.00 0.13 N ATOM 382 CA THR C 1 1.623 8.101 -0.604 1.00 0.10 C ATOM 383 C THR C 1 1.855 9.138 0.494 1.00 0.12 C ATOM 384 O THR C 1 0.920 9.614 1.112 1.00 0.17 O ATOM 385 CB THR C 1 1.714 8.827 -1.945 1.00 0.12 C ATOM 386 OG1 THR C 1 0.549 9.636 -2.097 1.00 0.15 O ATOM 387 CG2 THR C 1 1.758 7.834 -3.114 1.00 0.19 C ATOM 0 H3 THR C 1 0.223 6.643 -1.139 1.00 0.13 H new ATOM 0 HA THR C 1 2.370 7.313 -0.507 1.00 0.10 H new ATOM 0 HB THR C 1 2.626 9.424 -1.955 1.00 0.12 H new ATOM 0 HG21 THR C 1 1.823 8.382 -4.054 1.00 0.19 H new ATOM 0 HG22 THR C 1 2.630 7.188 -3.010 1.00 0.19 H new ATOM 0 HG23 THR C 1 0.853 7.226 -3.109 1.00 0.19 H new HETATM 394 N DVA C 2 3.104 9.483 0.709 1.00 0.09 N HETATM 395 CA DVA C 2 3.469 10.509 1.741 1.00 0.13 C HETATM 396 CB DVA C 2 4.806 11.183 1.333 1.00 0.14 C HETATM 397 CG1 DVA C 2 5.148 12.312 2.308 1.00 0.22 C HETATM 398 CG2 DVA C 2 5.970 10.182 1.347 1.00 0.20 C HETATM 399 C DVA C 2 3.543 9.915 3.171 1.00 0.16 C HETATM 400 O DVA C 2 4.447 9.149 3.484 1.00 0.19 O HETATM 0 HG23 DVA C 2 6.084 9.771 2.350 1.00 0.20 H new HETATM 0 HG22 DVA C 2 5.764 9.374 0.645 1.00 0.20 H new HETATM 0 HG21 DVA C 2 6.890 10.689 1.056 1.00 0.20 H new HETATM 0 HG13 DVA C 2 4.354 13.058 2.294 1.00 0.22 H new HETATM 0 HG12 DVA C 2 5.246 11.906 3.315 1.00 0.22 H new HETATM 0 HG11 DVA C 2 6.088 12.777 2.011 1.00 0.22 H new HETATM 0 HB DVA C 2 4.673 11.570 0.323 1.00 0.14 H new HETATM 0 HA DVA C 2 2.679 11.259 1.775 1.00 0.13 H new HETATM 0 H DVA C 2 3.711 9.332 -0.097 1.00 0.09 H new ATOM 410 N PRO C 3 2.601 10.296 4.021 1.00 0.20 N ATOM 411 CA PRO C 3 1.473 11.226 3.686 1.00 0.22 C ATOM 412 C PRO C 3 1.949 12.684 3.491 1.00 0.20 C ATOM 413 O PRO C 3 2.918 13.106 4.109 1.00 0.25 O ATOM 414 CB PRO C 3 0.548 11.113 4.905 1.00 0.27 C ATOM 415 CG PRO C 3 1.479 10.668 6.079 1.00 0.26 C ATOM 416 CD PRO C 3 2.582 9.837 5.433 1.00 0.23 C ATOM 0 HA PRO C 3 0.990 10.963 2.745 1.00 0.22 H new ATOM 0 HB2 PRO C 3 0.065 12.065 5.124 1.00 0.27 H new ATOM 0 HB3 PRO C 3 -0.245 10.385 4.733 1.00 0.27 H new ATOM 0 HG2 PRO C 3 1.893 11.531 6.600 1.00 0.26 H new ATOM 0 HG3 PRO C 3 0.928 10.084 6.816 1.00 0.26 H new ATOM 0 HD2 PRO C 3 3.543 10.003 5.919 1.00 0.23 H new ATOM 0 HD3 PRO C 3 2.370 8.770 5.503 1.00 0.23 H new HETATM 424 N SAR C 4 1.285 13.467 2.641 1.00 0.20 N HETATM 425 CA SAR C 4 0.087 12.976 1.867 1.00 0.19 C HETATM 426 C SAR C 4 0.452 12.567 0.422 1.00 0.14 C HETATM 427 O SAR C 4 1.618 12.499 0.082 1.00 0.13 O HETATM 428 CN SAR C 4 1.688 14.902 2.462 1.00 0.31 C HETATM 0 HN3 SAR C 4 1.929 15.084 1.415 1.00 0.31 H new HETATM 0 HN2 SAR C 4 0.866 15.551 2.764 1.00 0.31 H new HETATM 0 HN1 SAR C 4 2.562 15.114 3.078 1.00 0.31 H new HETATM 0 HA3 SAR C 4 -0.353 12.123 2.384 1.00 0.19 H new HETATM 0 HA2 SAR C 4 -0.672 13.758 1.841 1.00 0.19 H new HETATM 434 N MVA C 5 -0.554 12.311 -0.421 1.00 0.14 N HETATM 435 CN MVA C 5 -1.936 12.130 0.143 1.00 0.27 C HETATM 436 CA MVA C 5 -0.351 11.914 -1.875 1.00 0.17 C HETATM 437 CB MVA C 5 -0.266 13.165 -2.780 1.00 0.24 C HETATM 438 CG1 MVA C 5 -1.651 13.794 -2.918 1.00 0.33 C HETATM 439 CG2 MVA C 5 0.673 14.219 -2.186 1.00 0.27 C HETATM 440 C MVA C 5 0.855 10.988 -2.122 1.00 0.13 C HETATM 441 O MVA C 5 1.968 11.433 -2.363 1.00 0.15 O HETATM 0 HG23 MVA C 5 0.304 14.524 -1.207 1.00 0.27 H new HETATM 0 HG22 MVA C 5 1.673 13.798 -2.082 1.00 0.27 H new HETATM 0 HG21 MVA C 5 0.711 15.086 -2.846 1.00 0.27 H new HETATM 0 HG13 MVA C 5 -2.336 13.072 -3.363 1.00 0.33 H new HETATM 0 HG12 MVA C 5 -2.019 14.084 -1.934 1.00 0.33 H new HETATM 0 HG11 MVA C 5 -1.588 14.675 -3.556 1.00 0.33 H new HETATM 0 HN3 MVA C 5 -2.644 12.730 -0.429 1.00 0.27 H new HETATM 0 HN2 MVA C 5 -2.219 11.079 0.082 1.00 0.27 H new HETATM 0 HN1 MVA C 5 -1.948 12.449 1.185 1.00 0.27 H new HETATM 0 HB MVA C 5 0.117 12.845 -3.749 1.00 0.24 H new HETATM 0 HA MVA C 5 -1.232 11.328 -2.138 1.00 0.17 H new HETATM 453 C1 PXZ C 6 -1.181 5.680 -0.495 1.00 0.16 C HETATM 454 C PXZ C 6 0.127 6.166 -0.586 1.00 0.15 C HETATM 455 O PXZ C 6 1.065 5.409 -0.749 1.00 0.21 O HETATM 456 C2 PXZ C 6 -1.858 5.343 -1.676 1.00 0.20 C HETATM 457 N2 PXZ C 6 -1.233 5.472 -2.864 1.00 0.20 N HETATM 458 C3 PXZ C 6 -3.178 4.869 -1.603 1.00 0.23 C HETATM 459 O3 PXZ C 6 -3.777 4.575 -2.623 1.00 0.25 O HETATM 460 C4 PXZ C 6 -3.811 4.739 -0.351 1.00 0.21 C HETATM 461 O5 PXZ C 6 -3.791 4.930 2.044 1.00 0.20 O HETATM 462 C6 PXZ C 6 -3.633 5.167 4.431 1.00 0.20 C HETATM 463 C7 PXZ C 6 -2.922 5.517 5.583 1.00 0.20 C HETATM 464 C8 PXZ C 6 -1.624 5.994 5.468 1.00 0.19 C HETATM 465 C9 PXZ C 6 -1.025 6.124 4.218 1.00 0.16 C HETATM 466 C' PXZ C 6 0.289 6.612 4.204 1.00 0.13 C HETATM 467 O' PXZ C 6 0.498 7.800 4.369 1.00 0.16 O HETATM 468 N10 PXZ C 6 -1.143 5.886 1.864 1.00 0.17 N HETATM 469 C11 PXZ C 6 -1.808 5.552 0.755 1.00 0.18 C HETATM 470 C12 PXZ C 6 -3.127 5.079 0.831 1.00 0.20 C HETATM 471 C13 PXZ C 6 -3.041 5.293 3.157 1.00 0.19 C HETATM 472 C14 PXZ C 6 -1.724 5.772 3.053 1.00 0.17 C HETATM 473 C15 PXZ C 6 -5.240 4.231 -0.263 1.00 0.26 C HETATM 474 C16 PXZ C 6 -5.049 4.643 4.560 1.00 0.24 C HETATM 0 HN22 PXZ C 6 -1.721 5.228 -3.726 1.00 0.20 H new HETATM 0 HN21 PXZ C 6 -0.272 5.813 -2.901 1.00 0.20 H new HETATM 0 H163 PXZ C 6 -5.047 3.734 5.161 1.00 0.24 H new HETATM 0 H162 PXZ C 6 -5.673 5.395 5.042 1.00 0.24 H new HETATM 0 H161 PXZ C 6 -5.447 4.422 3.570 1.00 0.24 H new HETATM 0 H153 PXZ C 6 -5.898 4.899 -0.819 1.00 0.26 H new HETATM 0 H152 PXZ C 6 -5.297 3.229 -0.688 1.00 0.26 H new HETATM 0 H151 PXZ C 6 -5.552 4.200 0.781 1.00 0.26 H new HETATM 0 H8 PXZ C 6 -1.068 6.269 6.364 1.00 0.19 H new HETATM 0 H7 PXZ C 6 -3.384 5.416 6.565 1.00 0.20 H new ATOM 485 N THR C 7 1.263 5.755 4.048 1.00 0.12 N ATOM 486 CA THR C 7 2.693 6.224 4.071 1.00 0.11 C ATOM 487 C THR C 7 3.552 5.622 2.946 1.00 0.09 C ATOM 488 O THR C 7 3.291 4.535 2.458 1.00 0.16 O ATOM 489 CB THR C 7 3.323 5.788 5.396 1.00 0.17 C ATOM 490 OG1 THR C 7 3.202 4.368 5.518 1.00 0.18 O ATOM 491 CG2 THR C 7 2.631 6.438 6.611 1.00 0.24 C ATOM 0 HA THR C 7 2.671 7.306 3.941 1.00 0.11 H new ATOM 0 HB THR C 7 4.366 6.104 5.388 1.00 0.17 H new ATOM 0 HG21 THR C 7 3.112 6.099 7.528 1.00 0.24 H new ATOM 0 HG22 THR C 7 2.712 7.523 6.538 1.00 0.24 H new ATOM 0 HG23 THR C 7 1.579 6.153 6.626 1.00 0.24 H new HETATM 498 N DVA C 8 4.590 6.328 2.559 1.00 0.12 N HETATM 499 CA DVA C 8 5.514 5.827 1.492 1.00 0.17 C HETATM 500 CB DVA C 8 6.921 6.387 1.775 1.00 0.24 C HETATM 501 CG1 DVA C 8 7.552 5.642 2.951 1.00 0.33 C HETATM 502 CG2 DVA C 8 7.864 6.240 0.573 1.00 0.52 C HETATM 503 C DVA C 8 5.036 6.208 0.073 1.00 0.18 C HETATM 504 O DVA C 8 5.015 7.379 -0.278 1.00 0.26 O HETATM 0 HG23 DVA C 8 7.968 5.185 0.319 1.00 0.52 H new HETATM 0 HG22 DVA C 8 7.453 6.780 -0.280 1.00 0.52 H new HETATM 0 HG21 DVA C 8 8.842 6.650 0.825 1.00 0.52 H new HETATM 0 HG13 DVA C 8 6.930 5.768 3.837 1.00 0.33 H new HETATM 0 HG12 DVA C 8 7.630 4.582 2.711 1.00 0.33 H new HETATM 0 HG11 DVA C 8 8.547 6.044 3.145 1.00 0.33 H new HETATM 0 HB DVA C 8 6.793 7.447 1.996 1.00 0.24 H new HETATM 0 HA DVA C 8 5.529 4.737 1.518 1.00 0.17 H new HETATM 0 H DVA C 8 4.946 6.933 3.299 1.00 0.12 H new ATOM 514 N PRO C 9 4.686 5.209 -0.720 1.00 0.14 N ATOM 515 CA PRO C 9 4.696 3.777 -0.328 1.00 0.12 C ATOM 516 C PRO C 9 6.123 3.260 -0.055 1.00 0.16 C ATOM 517 O PRO C 9 7.051 3.691 -0.727 1.00 0.21 O ATOM 518 CB PRO C 9 4.066 3.056 -1.516 1.00 0.15 C ATOM 519 CG PRO C 9 4.337 4.016 -2.746 1.00 0.14 C ATOM 520 CD PRO C 9 4.253 5.418 -2.107 1.00 0.18 C ATOM 0 HA PRO C 9 4.153 3.609 0.602 1.00 0.12 H new ATOM 0 HB2 PRO C 9 4.516 2.075 -1.670 1.00 0.15 H new ATOM 0 HB3 PRO C 9 2.999 2.896 -1.364 1.00 0.15 H new ATOM 0 HG2 PRO C 9 5.313 3.833 -3.195 1.00 0.14 H new ATOM 0 HG3 PRO C 9 3.595 3.885 -3.533 1.00 0.14 H new ATOM 0 HD2 PRO C 9 4.898 6.130 -2.622 1.00 0.18 H new ATOM 0 HD3 PRO C 9 3.239 5.816 -2.152 1.00 0.18 H new HETATM 528 N SAR C 10 6.337 2.361 0.905 1.00 0.19 N HETATM 529 CA SAR C 10 5.254 1.772 1.782 1.00 0.16 C HETATM 530 C SAR C 10 5.343 2.277 3.236 1.00 0.15 C HETATM 531 O SAR C 10 6.207 3.064 3.574 1.00 0.23 O HETATM 532 CN SAR C 10 7.767 2.095 1.266 1.00 0.26 C HETATM 0 HN3 SAR C 10 7.970 2.487 2.262 1.00 0.26 H new HETATM 0 HN2 SAR C 10 7.951 1.021 1.255 1.00 0.26 H new HETATM 0 HN1 SAR C 10 8.421 2.583 0.544 1.00 0.26 H new HETATM 0 HA3 SAR C 10 4.277 2.026 1.370 1.00 0.16 H new HETATM 0 HA2 SAR C 10 5.332 0.685 1.771 1.00 0.16 H new HETATM 538 N MVA C 11 4.450 1.811 4.101 1.00 0.14 N HETATM 539 CN MVA C 11 3.418 0.804 3.705 1.00 0.19 C HETATM 540 CA MVA C 11 4.461 2.233 5.548 1.00 0.19 C HETATM 541 CB MVA C 11 5.699 1.628 6.249 1.00 0.23 C HETATM 542 CG1 MVA C 11 5.640 1.881 7.757 1.00 0.48 C HETATM 543 CG2 MVA C 11 5.747 0.113 6.025 1.00 0.44 C HETATM 544 C MVA C 11 4.443 3.771 5.697 1.00 0.24 C HETATM 545 O MVA C 11 5.464 4.389 5.975 1.00 0.47 O HETATM 0 HG23 MVA C 11 4.846 -0.344 6.435 1.00 0.44 H new HETATM 0 HG22 MVA C 11 5.805 -0.095 4.957 1.00 0.44 H new HETATM 0 HG21 MVA C 11 6.623 -0.301 6.524 1.00 0.44 H new HETATM 0 HG13 MVA C 11 5.617 2.954 7.945 1.00 0.48 H new HETATM 0 HG12 MVA C 11 4.741 1.421 8.168 1.00 0.48 H new HETATM 0 HG11 MVA C 11 6.520 1.448 8.233 1.00 0.48 H new HETATM 0 HN3 MVA C 11 3.563 -0.111 4.280 1.00 0.19 H new HETATM 0 HN2 MVA C 11 2.424 1.204 3.905 1.00 0.19 H new HETATM 0 HN1 MVA C 11 3.514 0.584 2.642 1.00 0.19 H new HETATM 0 HB MVA C 11 6.585 2.102 5.826 1.00 0.23 H new HETATM 0 HA MVA C 11 3.555 1.858 6.023 1.00 0.19 H new TER 557 MVA C 11 ATOM 558 N THR D 1 0.372 -7.041 1.992 1.00 0.18 N ATOM 559 CA THR D 1 1.722 -7.647 2.236 1.00 0.18 C ATOM 560 C THR D 1 2.087 -8.684 1.174 1.00 0.16 C ATOM 561 O THR D 1 1.230 -9.183 0.468 1.00 0.19 O ATOM 562 CB THR D 1 1.694 -8.365 3.585 1.00 0.19 C ATOM 563 OG1 THR D 1 0.542 -9.205 3.621 1.00 0.20 O ATOM 564 CG2 THR D 1 1.594 -7.366 4.745 1.00 0.22 C ATOM 0 H3 THR D 1 0.249 -6.210 2.605 1.00 0.18 H new ATOM 0 HA THR D 1 2.457 -6.842 2.209 1.00 0.18 H new ATOM 0 HB THR D 1 2.615 -8.938 3.694 1.00 0.19 H new ATOM 0 HG21 THR D 1 1.576 -7.907 5.691 1.00 0.22 H new ATOM 0 HG22 THR D 1 2.455 -6.698 4.725 1.00 0.22 H new ATOM 0 HG23 THR D 1 0.679 -6.782 4.644 1.00 0.22 H new HETATM 571 N DVA D 2 3.358 -9.003 1.090 1.00 0.16 N HETATM 572 CA DVA D 2 3.848 -10.022 0.108 1.00 0.16 C HETATM 573 CB DVA D 2 5.154 -10.662 0.647 1.00 0.15 C HETATM 574 CG1 DVA D 2 5.616 -11.783 -0.285 1.00 0.22 C HETATM 575 CG2 DVA D 2 6.291 -9.633 0.742 1.00 0.20 C HETATM 576 C DVA D 2 4.046 -9.432 -1.312 1.00 0.20 C HETATM 577 O DVA D 2 4.955 -8.642 -1.538 1.00 0.23 O HETATM 0 HG23 DVA D 2 6.493 -9.221 -0.247 1.00 0.20 H new HETATM 0 HG22 DVA D 2 5.998 -8.829 1.417 1.00 0.20 H new HETATM 0 HG21 DVA D 2 7.190 -10.118 1.123 1.00 0.20 H new HETATM 0 HG13 DVA D 2 4.842 -12.548 -0.345 1.00 0.22 H new HETATM 0 HG12 DVA D 2 5.802 -11.376 -1.279 1.00 0.22 H new HETATM 0 HG11 DVA D 2 6.534 -12.225 0.104 1.00 0.22 H new HETATM 0 HB DVA D 2 4.932 -11.050 1.641 1.00 0.15 H new HETATM 0 HA DVA D 2 3.084 -10.793 0.004 1.00 0.16 H new HETATM 0 H DVA D 2 3.878 -8.833 1.951 1.00 0.16 H new ATOM 587 N PRO D 3 3.203 -9.843 -2.248 1.00 0.20 N ATOM 588 CA PRO D 3 2.075 -10.803 -2.020 1.00 0.19 C ATOM 589 C PRO D 3 2.569 -12.244 -1.775 1.00 0.18 C ATOM 590 O PRO D 3 3.602 -12.642 -2.292 1.00 0.21 O ATOM 591 CB PRO D 3 1.270 -10.718 -3.324 1.00 0.22 C ATOM 592 CG PRO D 3 2.297 -10.248 -4.404 1.00 0.24 C ATOM 593 CD PRO D 3 3.312 -9.389 -3.658 1.00 0.24 C ATOM 0 HA PRO D 3 1.497 -10.552 -1.131 1.00 0.19 H new ATOM 0 HB2 PRO D 3 0.838 -11.684 -3.585 1.00 0.22 H new ATOM 0 HB3 PRO D 3 0.444 -10.013 -3.232 1.00 0.22 H new ATOM 0 HG2 PRO D 3 2.781 -11.100 -4.882 1.00 0.24 H new ATOM 0 HG3 PRO D 3 1.804 -9.678 -5.192 1.00 0.24 H new ATOM 0 HD2 PRO D 3 4.320 -9.534 -4.047 1.00 0.24 H new ATOM 0 HD3 PRO D 3 3.083 -8.328 -3.754 1.00 0.24 H new HETATM 601 N SAR D 4 1.845 -13.042 -0.992 1.00 0.19 N HETATM 602 CA SAR D 4 0.566 -12.584 -0.343 1.00 0.19 C HETATM 603 C SAR D 4 0.775 -12.154 1.127 1.00 0.17 C HETATM 604 O SAR D 4 1.898 -12.048 1.581 1.00 0.18 O HETATM 605 CN SAR D 4 2.263 -14.466 -0.766 1.00 0.25 C HETATM 0 HN3 SAR D 4 2.403 -14.639 0.301 1.00 0.25 H new HETATM 0 HN2 SAR D 4 1.491 -15.136 -1.144 1.00 0.25 H new HETATM 0 HN1 SAR D 4 3.199 -14.658 -1.290 1.00 0.25 H new HETATM 0 HA3 SAR D 4 0.153 -11.748 -0.908 1.00 0.19 H new HETATM 0 HA2 SAR D 4 -0.168 -13.389 -0.383 1.00 0.19 H new HETATM 611 N MVA D 5 -0.317 -11.920 1.865 1.00 0.19 N HETATM 612 CN MVA D 5 -1.639 -11.776 1.166 1.00 0.26 C HETATM 613 CA MVA D 5 -0.271 -11.506 3.329 1.00 0.22 C HETATM 614 CB MVA D 5 -0.243 -12.749 4.250 1.00 0.27 C HETATM 615 CG1 MVA D 5 -1.620 -13.410 4.258 1.00 0.35 C HETATM 616 CG2 MVA D 5 0.773 -13.785 3.761 1.00 0.28 C HETATM 617 C MVA D 5 0.879 -10.547 3.689 1.00 0.18 C HETATM 618 O MVA D 5 1.975 -10.961 4.040 1.00 0.24 O HETATM 0 HG23 MVA D 5 0.508 -14.107 2.754 1.00 0.28 H new HETATM 0 HG22 MVA D 5 1.768 -13.341 3.750 1.00 0.28 H new HETATM 0 HG21 MVA D 5 0.767 -14.645 4.431 1.00 0.28 H new HETATM 0 HG13 MVA D 5 -2.361 -12.702 4.628 1.00 0.35 H new HETATM 0 HG12 MVA D 5 -1.883 -13.715 3.245 1.00 0.35 H new HETATM 0 HG11 MVA D 5 -1.600 -14.286 4.907 1.00 0.35 H new HETATM 0 HN3 MVA D 5 -2.386 -12.389 1.671 1.00 0.26 H new HETATM 0 HN2 MVA D 5 -1.951 -10.732 1.189 1.00 0.26 H new HETATM 0 HN1 MVA D 5 -1.541 -12.103 0.131 1.00 0.26 H new HETATM 0 HB MVA D 5 0.038 -12.413 5.248 1.00 0.27 H new HETATM 0 HA MVA D 5 -1.188 -10.941 3.495 1.00 0.22 H new HETATM 630 C1 PXZ D 6 -1.112 -5.297 1.828 1.00 0.19 C HETATM 631 C PXZ D 6 0.192 -5.748 2.051 1.00 0.18 C HETATM 632 O PXZ D 6 1.092 -4.968 2.299 1.00 0.25 O HETATM 633 C2 PXZ D 6 -1.909 -4.969 2.933 1.00 0.19 C HETATM 634 N2 PXZ D 6 -1.398 -5.074 4.177 1.00 0.20 N HETATM 635 C3 PXZ D 6 -3.226 -4.532 2.729 1.00 0.20 C HETATM 636 O3 PXZ D 6 -3.929 -4.247 3.685 1.00 0.23 O HETATM 637 C4 PXZ D 6 -3.736 -4.426 1.420 1.00 0.21 C HETATM 638 O5 PXZ D 6 -3.481 -4.633 -0.961 1.00 0.20 O HETATM 639 C6 PXZ D 6 -3.086 -4.875 -3.320 1.00 0.21 C HETATM 640 C7 PXZ D 6 -2.254 -5.209 -4.395 1.00 0.20 C HETATM 641 C8 PXZ D 6 -0.962 -5.649 -4.150 1.00 0.19 C HETATM 642 C9 PXZ D 6 -0.486 -5.758 -2.845 1.00 0.17 C HETATM 643 C' PXZ D 6 0.832 -6.211 -2.696 1.00 0.17 C HETATM 644 O' PXZ D 6 1.086 -7.394 -2.826 1.00 0.24 O HETATM 645 N10 PXZ D 6 -0.841 -5.516 -0.517 1.00 0.20 N HETATM 646 C11 PXZ D 6 -1.617 -5.193 0.520 1.00 0.21 C HETATM 647 C12 PXZ D 6 -2.933 -4.754 0.313 1.00 0.21 C HETATM 648 C13 PXZ D 6 -2.618 -4.981 -1.993 1.00 0.21 C HETATM 649 C14 PXZ D 6 -1.305 -5.423 -1.758 1.00 0.19 C HETATM 650 C15 PXZ D 6 -5.163 -3.957 1.192 1.00 0.24 C HETATM 651 C16 PXZ D 6 -4.495 -4.391 -3.592 1.00 0.25 C HETATM 0 HN22 PXZ D 6 -1.972 -4.837 4.986 1.00 0.20 H new HETATM 0 HN21 PXZ D 6 -0.437 -5.390 4.309 1.00 0.20 H new HETATM 0 H163 PXZ D 6 -4.458 -3.484 -4.195 1.00 0.25 H new HETATM 0 H162 PXZ D 6 -5.047 -5.162 -4.130 1.00 0.25 H new HETATM 0 H161 PXZ D 6 -4.995 -4.178 -2.647 1.00 0.25 H new HETATM 0 H153 PXZ D 6 -5.854 -4.640 1.687 1.00 0.24 H new HETATM 0 H152 PXZ D 6 -5.287 -2.955 1.602 1.00 0.24 H new HETATM 0 H151 PXZ D 6 -5.374 -3.940 0.123 1.00 0.24 H new HETATM 0 H8 PXZ D 6 -0.313 -5.912 -4.985 1.00 0.19 H new HETATM 0 H7 PXZ D 6 -2.619 -5.124 -5.418 1.00 0.20 H new ATOM 662 N THR D 7 1.764 -5.330 -2.453 1.00 0.13 N ATOM 663 CA THR D 7 3.200 -5.762 -2.326 1.00 0.15 C ATOM 664 C THR D 7 3.929 -5.133 -1.128 1.00 0.12 C ATOM 665 O THR D 7 3.594 -4.051 -0.673 1.00 0.21 O ATOM 666 CB THR D 7 3.948 -5.322 -3.588 1.00 0.22 C ATOM 667 OG1 THR D 7 3.806 -3.907 -3.737 1.00 0.23 O ATOM 668 CG2 THR D 7 3.396 -6.001 -4.857 1.00 0.27 C ATOM 0 HA THR D 7 3.191 -6.843 -2.184 1.00 0.15 H new ATOM 0 HB THR D 7 4.993 -5.611 -3.474 1.00 0.22 H new ATOM 0 HG21 THR D 7 3.957 -5.658 -5.726 1.00 0.27 H new ATOM 0 HG22 THR D 7 3.496 -7.082 -4.764 1.00 0.27 H new ATOM 0 HG23 THR D 7 2.344 -5.743 -4.979 1.00 0.27 H new HETATM 675 N DVA D 8 4.943 -5.810 -0.638 1.00 0.13 N HETATM 676 CA DVA D 8 5.749 -5.284 0.512 1.00 0.14 C HETATM 677 CB DVA D 8 7.189 -5.815 0.369 1.00 0.19 C HETATM 678 CG1 DVA D 8 7.913 -5.060 -0.745 1.00 0.32 C HETATM 679 CG2 DVA D 8 8.007 -5.642 1.655 1.00 0.44 C HETATM 680 C DVA D 8 5.142 -5.673 1.881 1.00 0.12 C HETATM 681 O DVA D 8 5.116 -6.842 2.235 1.00 0.16 O HETATM 0 HG23 DVA D 8 8.063 -4.584 1.911 1.00 0.44 H new HETATM 0 HG22 DVA D 8 7.527 -6.187 2.468 1.00 0.44 H new HETATM 0 HG21 DVA D 8 9.013 -6.032 1.501 1.00 0.44 H new HETATM 0 HG13 DVA D 8 7.382 -5.203 -1.686 1.00 0.32 H new HETATM 0 HG12 DVA D 8 7.944 -3.997 -0.504 1.00 0.32 H new HETATM 0 HG11 DVA D 8 8.930 -5.440 -0.841 1.00 0.32 H new HETATM 0 HB DVA D 8 7.108 -6.878 0.143 1.00 0.19 H new HETATM 0 HA DVA D 8 5.744 -4.194 0.483 1.00 0.14 H new HETATM 0 H DVA D 8 5.382 -6.410 -1.336 1.00 0.13 H new ATOM 691 N PRO D 9 4.692 -4.679 2.628 1.00 0.10 N ATOM 692 CA PRO D 9 4.706 -3.249 2.228 1.00 0.14 C ATOM 693 C PRO D 9 6.140 -2.699 2.091 1.00 0.18 C ATOM 694 O PRO D 9 7.006 -3.102 2.855 1.00 0.21 O ATOM 695 CB PRO D 9 3.943 -2.540 3.343 1.00 0.19 C ATOM 696 CG PRO D 9 4.112 -3.486 4.602 1.00 0.17 C ATOM 697 CD PRO D 9 4.128 -4.892 3.968 1.00 0.15 C ATOM 0 HA PRO D 9 4.254 -3.097 1.248 1.00 0.14 H new ATOM 0 HB2 PRO D 9 4.351 -1.548 3.534 1.00 0.19 H new ATOM 0 HB3 PRO D 9 2.893 -2.408 3.084 1.00 0.19 H new ATOM 0 HG2 PRO D 9 5.033 -3.276 5.146 1.00 0.17 H new ATOM 0 HG3 PRO D 9 3.291 -3.370 5.309 1.00 0.17 H new ATOM 0 HD2 PRO D 9 4.736 -5.584 4.550 1.00 0.15 H new ATOM 0 HD3 PRO D 9 3.125 -5.316 3.915 1.00 0.15 H new HETATM 705 N SAR D 10 6.426 -1.799 1.149 1.00 0.22 N HETATM 706 CA SAR D 10 5.423 -1.243 0.162 1.00 0.23 C HETATM 707 C SAR D 10 5.665 -1.755 -1.271 1.00 0.23 C HETATM 708 O SAR D 10 6.576 -2.523 -1.516 1.00 0.28 O HETATM 709 CN SAR D 10 7.881 -1.503 0.929 1.00 0.28 C HETATM 0 HN3 SAR D 10 8.191 -1.900 -0.038 1.00 0.28 H new HETATM 0 HN2 SAR D 10 8.040 -0.425 0.947 1.00 0.28 H new HETATM 0 HN1 SAR D 10 8.471 -1.969 1.718 1.00 0.28 H new HETATM 0 HA3 SAR D 10 4.416 -1.517 0.478 1.00 0.23 H new HETATM 0 HA2 SAR D 10 5.475 -0.154 0.170 1.00 0.23 H new HETATM 715 N MVA D 11 4.849 -1.315 -2.223 1.00 0.25 N HETATM 716 CN MVA D 11 3.760 -0.330 -1.936 1.00 0.25 C HETATM 717 CA MVA D 11 5.011 -1.744 -3.657 1.00 0.27 C HETATM 718 CB MVA D 11 6.296 -1.112 -4.239 1.00 0.29 C HETATM 719 CG1 MVA D 11 6.389 -1.373 -5.744 1.00 0.49 C HETATM 720 CG2 MVA D 11 6.285 0.404 -4.022 1.00 0.46 C HETATM 721 C MVA D 11 5.043 -3.282 -3.797 1.00 0.28 C HETATM 722 O MVA D 11 6.101 -3.877 -3.968 1.00 0.49 O HETATM 0 HG23 MVA D 11 5.418 0.837 -4.521 1.00 0.46 H new HETATM 0 HG22 MVA D 11 6.234 0.618 -2.954 1.00 0.46 H new HETATM 0 HG21 MVA D 11 7.195 0.837 -4.436 1.00 0.46 H new HETATM 0 HG13 MVA D 11 6.410 -2.447 -5.926 1.00 0.49 H new HETATM 0 HG12 MVA D 11 5.524 -0.937 -6.243 1.00 0.49 H new HETATM 0 HG11 MVA D 11 7.300 -0.921 -6.136 1.00 0.49 H new HETATM 0 HN3 MVA D 11 3.939 0.585 -2.500 1.00 0.25 H new HETATM 0 HN2 MVA D 11 2.799 -0.754 -2.228 1.00 0.25 H new HETATM 0 HN1 MVA D 11 3.747 -0.102 -0.870 1.00 0.25 H new HETATM 0 HB MVA D 11 7.148 -1.562 -3.729 1.00 0.29 H new HETATM 0 HA MVA D 11 4.146 -1.393 -4.221 1.00 0.27 H new TER 734 MVA D 11