USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 G O2' : rot -10:sc= 0.289 USER MOD Single : A 12 C O2' : rot -8:sc= -1.44! USER MOD Single : A 13 U O2' : rot -99:sc= -0.722 USER MOD Single : A 14 G O2' : rot 8:sc= 0.431 USER MOD Single : A 15 U O2' : rot -70:sc= 0.945 USER MOD Single : A 16 U O2' : rot 150:sc= -4.84! USER MOD Single : A 17 G O2' : rot 180:sc= -0.619 USER MOD Single : A 18 U O2' : rot 3:sc= 0.444 USER MOD Single : A 18 U O3' : rot -179:sc= 0.33 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -168.484-277.487-129.376 1.00 0.00 P ATOM 2 OP1 G A 11 -167.881-276.595-128.359 1.00 0.00 O ATOM 3 OP2 G A 11 -169.303-278.644-128.950 1.00 0.00 O ATOM 4 O5' G A 11 -169.370-276.584-130.381 1.00 0.00 O ATOM 5 C5' G A 11 -169.404-276.851-131.799 1.00 0.00 C ATOM 6 C4' G A 11 -170.348-275.896-132.555 1.00 0.00 C ATOM 7 O4' G A 11 -171.728-276.171-132.212 1.00 0.00 O ATOM 8 C3' G A 11 -170.082-274.418-132.232 1.00 0.00 C ATOM 9 O3' G A 11 -169.310-273.781-133.271 1.00 0.00 O ATOM 10 C2' G A 11 -171.459-273.801-132.117 1.00 0.00 C ATOM 11 O2' G A 11 -171.851-273.211-133.361 1.00 0.00 O ATOM 12 C1' G A 11 -172.386-274.961-131.765 1.00 0.00 C ATOM 13 N9 G A 11 -172.645-275.019-130.292 1.00 0.00 N ATOM 14 C8 G A 11 -172.148-275.874-129.354 1.00 0.00 C ATOM 15 N7 G A 11 -172.471-275.666-128.121 1.00 0.00 N ATOM 16 C5 G A 11 -173.287-274.537-128.222 1.00 0.00 C ATOM 17 C6 G A 11 -173.959-273.808-127.204 1.00 0.00 C ATOM 18 O6 G A 11 -173.960-274.011-125.991 1.00 0.00 O ATOM 19 N1 G A 11 -174.673-272.739-127.728 1.00 0.00 N ATOM 20 C2 G A 11 -174.739-272.405-129.068 1.00 0.00 C ATOM 21 N2 G A 11 -175.483-271.341-129.381 1.00 0.00 N ATOM 22 N3 G A 11 -174.108-273.085-130.032 1.00 0.00 N ATOM 23 C4 G A 11 -173.405-274.133-129.544 1.00 0.00 C ATOM 0 H5' G A 11 -169.724-277.880-131.964 1.00 0.00 H new ATOM 0 H5'' G A 11 -168.397-276.761-132.207 1.00 0.00 H new ATOM 0 H4' G A 11 -170.159-276.068-133.615 1.00 0.00 H new ATOM 0 H3' G A 11 -169.497-274.297-131.320 1.00 0.00 H new ATOM 0 H2' G A 11 -171.489-273.009-131.369 1.00 0.00 H new ATOM 0 HO2' G A 11 -171.084-273.193-133.971 1.00 0.00 H new ATOM 0 H1' G A 11 -173.354-274.837-132.250 1.00 0.00 H new ATOM 0 H8 G A 11 -171.506-276.697-129.632 1.00 0.00 H new ATOM 0 H1 G A 11 -175.190-272.153-127.072 1.00 0.00 H new ATOM 0 H21 G A 11 -175.569-271.047-130.354 1.00 0.00 H new ATOM 0 H22 G A 11 -175.965-270.822-128.647 1.00 0.00 H new ATOM 35 P C A 12 -168.000-272.890-132.931 1.00 0.00 P ATOM 36 OP1 C A 12 -167.426-272.409-134.211 1.00 0.00 O ATOM 37 OP2 C A 12 -167.155-273.658-131.992 1.00 0.00 O ATOM 38 O5' C A 12 -168.620-271.623-132.127 1.00 0.00 O ATOM 39 C5' C A 12 -168.875-270.361-132.774 1.00 0.00 C ATOM 40 C4' C A 12 -169.770-269.443-131.904 1.00 0.00 C ATOM 41 O4' C A 12 -170.801-270.214-131.241 1.00 0.00 O ATOM 42 C3' C A 12 -169.009-268.690-130.799 1.00 0.00 C ATOM 43 O3' C A 12 -168.572-267.387-131.231 1.00 0.00 O ATOM 44 C2' C A 12 -170.013-268.572-129.677 1.00 0.00 C ATOM 45 O2' C A 12 -170.698-267.315-129.742 1.00 0.00 O ATOM 46 C1' C A 12 -170.998-269.722-129.888 1.00 0.00 C ATOM 47 N1 C A 12 -170.775-270.793-128.851 1.00 0.00 N ATOM 48 C2 C A 12 -171.333-270.591-127.584 1.00 0.00 C ATOM 49 O2 C A 12 -172.068-269.626-127.383 1.00 0.00 O ATOM 50 N3 C A 12 -171.051-271.480-126.597 1.00 0.00 N ATOM 51 C4 C A 12 -170.263-272.536-126.818 1.00 0.00 C ATOM 52 N4 C A 12 -169.980-273.357-125.801 1.00 0.00 N ATOM 53 C5 C A 12 -169.693-272.772-128.111 1.00 0.00 C ATOM 54 C6 C A 12 -169.970-271.883-129.094 1.00 0.00 C ATOM 0 H5' C A 12 -169.358-270.536-133.735 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.929-269.859-132.979 1.00 0.00 H new ATOM 0 H4' C A 12 -170.181-268.717-132.606 1.00 0.00 H new ATOM 0 H3' C A 12 -168.099-269.214-130.507 1.00 0.00 H new ATOM 0 H2' C A 12 -169.531-268.621-128.701 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.276-266.747-130.420 1.00 0.00 H new ATOM 0 H1' C A 12 -172.030-269.392-129.771 1.00 0.00 H new ATOM 0 H41 C A 12 -169.380-274.168-125.952 1.00 0.00 H new ATOM 0 H42 C A 12 -170.364-273.172-124.874 1.00 0.00 H new ATOM 0 H5 C A 12 -169.064-273.630-128.295 1.00 0.00 H new ATOM 0 H6 C A 12 -169.555-272.031-130.080 1.00 0.00 H new ATOM 66 P U A 13 -167.427-266.563-130.423 1.00 0.00 P ATOM 67 OP1 U A 13 -167.548-265.133-130.788 1.00 0.00 O ATOM 68 OP2 U A 13 -166.137-267.261-130.625 1.00 0.00 O ATOM 69 O5' U A 13 -167.847-266.735-128.859 1.00 0.00 O ATOM 70 C5' U A 13 -168.717-265.797-128.194 1.00 0.00 C ATOM 71 C4' U A 13 -168.922-266.152-126.695 1.00 0.00 C ATOM 72 O4' U A 13 -169.312-267.533-126.544 1.00 0.00 O ATOM 73 C3' U A 13 -167.666-265.934-125.835 1.00 0.00 C ATOM 74 O3' U A 13 -167.776-264.705-125.083 1.00 0.00 O ATOM 75 C2' U A 13 -167.593-267.137-124.906 1.00 0.00 C ATOM 76 O2' U A 13 -167.849-266.757-123.552 1.00 0.00 O ATOM 77 C1' U A 13 -168.670-268.113-125.380 1.00 0.00 C ATOM 78 N1 U A 13 -168.084-269.466-125.695 1.00 0.00 N ATOM 79 C2 U A 13 -168.237-270.485-124.751 1.00 0.00 C ATOM 80 O2 U A 13 -168.808-270.310-123.676 1.00 0.00 O ATOM 81 N3 U A 13 -167.690-271.711-125.078 1.00 0.00 N ATOM 82 C4 U A 13 -167.012-272.024-126.240 1.00 0.00 C ATOM 83 O4 U A 13 -166.574-273.157-126.420 1.00 0.00 O ATOM 84 C5 U A 13 -166.887-270.925-127.168 1.00 0.00 C ATOM 85 C6 U A 13 -167.412-269.702-126.881 1.00 0.00 C ATOM 0 H5' U A 13 -169.684-265.780-128.698 1.00 0.00 H new ATOM 0 H5'' U A 13 -168.298-264.794-128.275 1.00 0.00 H new ATOM 0 H4' U A 13 -169.704-265.476-126.349 1.00 0.00 H new ATOM 0 H3' U A 13 -166.766-265.847-126.444 1.00 0.00 H new ATOM 0 H2' U A 13 -166.599-267.583-124.934 1.00 0.00 H new ATOM 0 HO2' U A 13 -166.999-266.651-123.076 1.00 0.00 H new ATOM 0 H1' U A 13 -169.403-268.272-124.589 1.00 0.00 H new ATOM 0 H3 U A 13 -167.798-272.459-124.393 1.00 0.00 H new ATOM 0 H5 U A 13 -166.369-271.075-128.104 1.00 0.00 H new ATOM 0 H6 U A 13 -167.301-268.899-127.595 1.00 0.00 H new ATOM 96 P G A 14 -166.488-263.983-124.414 1.00 0.00 P ATOM 97 OP1 G A 14 -166.805-262.546-124.244 1.00 0.00 O ATOM 98 OP2 G A 14 -165.275-264.380-125.166 1.00 0.00 O ATOM 99 O5' G A 14 -166.412-264.654-122.944 1.00 0.00 O ATOM 100 C5' G A 14 -167.457-264.461-121.969 1.00 0.00 C ATOM 101 C4' G A 14 -167.196-265.259-120.676 1.00 0.00 C ATOM 102 O4' G A 14 -167.073-266.665-120.971 1.00 0.00 O ATOM 103 C3' G A 14 -165.914-264.817-119.956 1.00 0.00 C ATOM 104 O3' G A 14 -166.243-264.119-118.738 1.00 0.00 O ATOM 105 C2' G A 14 -165.138-266.088-119.658 1.00 0.00 C ATOM 106 O2' G A 14 -165.029-266.299-118.245 1.00 0.00 O ATOM 107 C1' G A 14 -165.921-267.230-120.308 1.00 0.00 C ATOM 108 N9 G A 14 -165.079-267.993-121.275 1.00 0.00 N ATOM 109 C8 G A 14 -164.663-267.646-122.524 1.00 0.00 C ATOM 110 N7 G A 14 -163.932-268.493-123.170 1.00 0.00 N ATOM 111 C5 G A 14 -163.833-269.547-122.256 1.00 0.00 C ATOM 112 C6 G A 14 -163.152-270.789-122.373 1.00 0.00 C ATOM 113 O6 G A 14 -162.492-271.208-123.321 1.00 0.00 O ATOM 114 N1 G A 14 -163.302-271.565-121.231 1.00 0.00 N ATOM 115 C2 G A 14 -164.021-271.193-120.104 1.00 0.00 C ATOM 116 N2 G A 14 -164.051-272.069-119.093 1.00 0.00 N ATOM 117 N3 G A 14 -164.663-270.025-119.989 1.00 0.00 N ATOM 118 C4 G A 14 -164.530-269.253-121.094 1.00 0.00 C ATOM 0 H5' G A 14 -168.412-264.766-122.396 1.00 0.00 H new ATOM 0 H5'' G A 14 -167.539-263.401-121.730 1.00 0.00 H new ATOM 0 H4' G A 14 -168.048-265.067-120.024 1.00 0.00 H new ATOM 0 H3' G A 14 -165.325-264.133-120.567 1.00 0.00 H new ATOM 0 H2' G A 14 -164.123-266.027-120.049 1.00 0.00 H new ATOM 0 HO2' G A 14 -165.581-265.642-117.773 1.00 0.00 H new ATOM 0 H1' G A 14 -166.235-267.936-119.539 1.00 0.00 H new ATOM 0 H8 G A 14 -164.935-266.696-122.960 1.00 0.00 H new ATOM 0 H1 G A 14 -162.849-272.479-121.220 1.00 0.00 H new ATOM 0 H21 G A 14 -164.565-271.846-118.240 1.00 0.00 H new ATOM 0 H22 G A 14 -163.560-272.959-119.175 1.00 0.00 H new ATOM 130 P U A 15 -165.192-263.130-118.000 1.00 0.00 P ATOM 131 OP1 U A 15 -165.958-262.021-117.390 1.00 0.00 O ATOM 132 OP2 U A 15 -164.083-262.829-118.936 1.00 0.00 O ATOM 133 O5' U A 15 -164.605-264.047-116.805 1.00 0.00 O ATOM 134 C5' U A 15 -163.518-263.582-115.986 1.00 0.00 C ATOM 135 C4' U A 15 -163.246-264.521-114.789 1.00 0.00 C ATOM 136 O4' U A 15 -162.210-263.968-113.950 1.00 0.00 O ATOM 137 C3' U A 15 -164.487-264.767-113.912 1.00 0.00 C ATOM 138 O3' U A 15 -164.952-266.124-114.073 1.00 0.00 O ATOM 139 C2' U A 15 -164.040-264.512-112.479 1.00 0.00 C ATOM 140 O2' U A 15 -164.134-265.707-111.694 1.00 0.00 O ATOM 141 C1' U A 15 -162.582-264.046-112.555 1.00 0.00 C ATOM 142 N1 U A 15 -162.370-262.721-111.856 1.00 0.00 N ATOM 143 C2 U A 15 -161.758-262.733-110.598 1.00 0.00 C ATOM 144 O2 U A 15 -161.385-263.772-110.051 1.00 0.00 O ATOM 145 N3 U A 15 -161.582-261.502-109.989 1.00 0.00 N ATOM 146 C4 U A 15 -161.952-260.272-110.501 1.00 0.00 C ATOM 147 O4 U A 15 -161.746-259.242-109.862 1.00 0.00 O ATOM 148 C5 U A 15 -162.575-260.335-111.801 1.00 0.00 C ATOM 149 C6 U A 15 -162.767-261.526-112.432 1.00 0.00 C ATOM 0 H5' U A 15 -163.745-262.582-115.617 1.00 0.00 H new ATOM 0 H5'' U A 15 -162.617-263.500-116.594 1.00 0.00 H new ATOM 0 H4' U A 15 -162.943-265.475-115.221 1.00 0.00 H new ATOM 0 H3' U A 15 -165.315-264.114-114.189 1.00 0.00 H new ATOM 0 H2' U A 15 -164.675-263.764-112.004 1.00 0.00 H new ATOM 0 HO2' U A 15 -165.077-265.926-111.543 1.00 0.00 H new ATOM 0 H1' U A 15 -161.947-264.763-112.035 1.00 0.00 H new ATOM 0 H3 U A 15 -161.135-261.503-109.072 1.00 0.00 H new ATOM 0 H5 U A 15 -162.894-259.422-112.282 1.00 0.00 H new ATOM 0 H6 U A 15 -163.239-261.539-113.403 1.00 0.00 H new ATOM 160 P U A 16 -166.440-266.566-113.614 1.00 0.00 P ATOM 161 OP1 U A 16 -167.404-265.606-114.193 1.00 0.00 O ATOM 162 OP2 U A 16 -166.428-266.802-112.154 1.00 0.00 O ATOM 163 O5' U A 16 -166.641-267.991-114.352 1.00 0.00 O ATOM 164 C5' U A 16 -167.910-268.672-114.339 1.00 0.00 C ATOM 165 C4' U A 16 -168.909-268.020-115.323 1.00 0.00 C ATOM 166 O4' U A 16 -168.434-268.171-116.682 1.00 0.00 O ATOM 167 C3' U A 16 -170.335-268.609-115.255 1.00 0.00 C ATOM 168 O3' U A 16 -171.297-267.593-114.893 1.00 0.00 O ATOM 169 C2' U A 16 -170.617-269.136-116.645 1.00 0.00 C ATOM 170 O2' U A 16 -171.883-268.701-117.113 1.00 0.00 O ATOM 171 C1' U A 16 -169.511-268.587-117.549 1.00 0.00 C ATOM 172 N1 U A 16 -169.050-269.596-118.584 1.00 0.00 N ATOM 173 C2 U A 16 -169.276-269.305-119.934 1.00 0.00 C ATOM 174 O2 U A 16 -169.858-268.283-120.301 1.00 0.00 O ATOM 175 N3 U A 16 -168.838-270.245-120.849 1.00 0.00 N ATOM 176 C4 U A 16 -168.207-271.439-120.559 1.00 0.00 C ATOM 177 O4 U A 16 -167.858-272.200-121.460 1.00 0.00 O ATOM 178 C5 U A 16 -168.013-271.676-119.148 1.00 0.00 C ATOM 179 C6 U A 16 -168.434-270.773-118.220 1.00 0.00 C ATOM 0 H5' U A 16 -168.325-268.653-113.331 1.00 0.00 H new ATOM 0 H5'' U A 16 -167.766-269.719-114.605 1.00 0.00 H new ATOM 0 H4' U A 16 -168.968-266.973-115.025 1.00 0.00 H new ATOM 0 H3' U A 16 -170.411-269.390-114.499 1.00 0.00 H new ATOM 0 H2' U A 16 -170.635-270.226-116.643 1.00 0.00 H new ATOM 0 HO2' U A 16 -171.862-268.626-118.090 1.00 0.00 H new ATOM 0 H1' U A 16 -169.885-267.745-118.131 1.00 0.00 H new ATOM 0 H3 U A 16 -168.996-270.036-121.835 1.00 0.00 H new ATOM 0 H5 U A 16 -167.526-272.584-118.824 1.00 0.00 H new ATOM 0 H6 U A 16 -168.281-270.985-117.172 1.00 0.00 H new ATOM 190 P G A 17 -172.809-267.964-114.418 1.00 0.00 P ATOM 191 OP1 G A 17 -173.387-266.765-113.765 1.00 0.00 O ATOM 192 OP2 G A 17 -172.762-269.246-113.677 1.00 0.00 O ATOM 193 O5' G A 17 -173.590-268.221-115.824 1.00 0.00 O ATOM 194 C5' G A 17 -174.594-267.311-116.333 1.00 0.00 C ATOM 195 C4' G A 17 -174.505-267.104-117.877 1.00 0.00 C ATOM 196 O4' G A 17 -173.270-267.616-118.430 1.00 0.00 O ATOM 197 C3' G A 17 -175.627-267.780-118.683 1.00 0.00 C ATOM 198 O3' G A 17 -176.736-266.878-118.874 1.00 0.00 O ATOM 199 C2' G A 17 -174.985-268.149-120.014 1.00 0.00 C ATOM 200 O2' G A 17 -175.464-267.303-121.066 1.00 0.00 O ATOM 201 C1' G A 17 -173.475-267.965-119.823 1.00 0.00 C ATOM 202 N9 G A 17 -172.733-269.199-120.241 1.00 0.00 N ATOM 203 C8 G A 17 -172.226-270.242-119.520 1.00 0.00 C ATOM 204 N7 G A 17 -171.666-271.205-120.179 1.00 0.00 N ATOM 205 C5 G A 17 -171.803-270.772-121.498 1.00 0.00 C ATOM 206 C6 G A 17 -171.380-271.383-122.714 1.00 0.00 C ATOM 207 O6 G A 17 -170.766-272.437-122.875 1.00 0.00 O ATOM 208 N1 G A 17 -171.713-270.607-123.812 1.00 0.00 N ATOM 209 C2 G A 17 -172.372-269.394-123.758 1.00 0.00 C ATOM 210 N2 G A 17 -172.616-268.791-124.915 1.00 0.00 N ATOM 211 N3 G A 17 -172.768-268.819-122.629 1.00 0.00 N ATOM 212 C4 G A 17 -172.453-269.553-121.544 1.00 0.00 C ATOM 0 H5' G A 17 -174.487-266.347-115.836 1.00 0.00 H new ATOM 0 H5'' G A 17 -175.583-267.692-116.080 1.00 0.00 H new ATOM 0 H4' G A 17 -174.583-266.021-117.974 1.00 0.00 H new ATOM 0 H3' G A 17 -176.032-268.653-118.171 1.00 0.00 H new ATOM 0 H2' G A 17 -175.231-269.172-120.298 1.00 0.00 H new ATOM 0 HO2' G A 17 -175.037-267.558-121.911 1.00 0.00 H new ATOM 0 H1' G A 17 -173.080-267.169-120.454 1.00 0.00 H new ATOM 0 H8 G A 17 -172.290-270.263-118.442 1.00 0.00 H new ATOM 0 H1 G A 17 -171.451-270.959-124.733 1.00 0.00 H new ATOM 0 H21 G A 17 -173.100-267.893-124.930 1.00 0.00 H new ATOM 0 H22 G A 17 -172.320-269.225-125.789 1.00 0.00 H new ATOM 224 P U A 18 -178.232-267.413-119.191 1.00 0.00 P ATOM 225 OP1 U A 18 -179.176-266.293-118.975 1.00 0.00 O ATOM 226 OP2 U A 18 -178.435-268.692-118.472 1.00 0.00 O ATOM 227 O5' U A 18 -178.178-267.733-120.779 1.00 0.00 O ATOM 228 C5' U A 18 -178.254-266.686-121.763 1.00 0.00 C ATOM 229 C4' U A 18 -178.396-267.252-123.196 1.00 0.00 C ATOM 230 O4' U A 18 -177.204-267.967-123.576 1.00 0.00 O ATOM 231 C3' U A 18 -179.584-268.213-123.347 1.00 0.00 C ATOM 232 O3' U A 18 -180.664-267.571-124.036 1.00 0.00 O ATOM 233 C2' U A 18 -179.061-269.399-124.140 1.00 0.00 C ATOM 234 O2' U A 18 -179.664-269.449-125.439 1.00 0.00 O ATOM 235 C1' U A 18 -177.545-269.194-124.265 1.00 0.00 C ATOM 236 N1 U A 18 -176.761-270.356-123.704 1.00 0.00 N ATOM 237 C2 U A 18 -176.093-271.199-124.597 1.00 0.00 C ATOM 238 O2 U A 18 -176.130-271.037-125.823 1.00 0.00 O ATOM 239 N3 U A 18 -175.373-272.237-124.037 1.00 0.00 N ATOM 240 C4 U A 18 -175.249-272.521-122.692 1.00 0.00 C ATOM 241 O4 U A 18 -174.578-273.480-122.320 1.00 0.00 O ATOM 242 C5 U A 18 -175.964-271.612-121.826 1.00 0.00 C ATOM 243 C6 U A 18 -176.686-270.579-122.339 1.00 0.00 C ATOM 0 H5' U A 18 -177.359-266.066-121.704 1.00 0.00 H new ATOM 0 H5'' U A 18 -179.104-266.040-121.542 1.00 0.00 H new ATOM 0 H4' U A 18 -178.562-266.388-123.840 1.00 0.00 H new ATOM 0 H3' U A 18 -179.974-268.527-122.379 1.00 0.00 H new ATOM 0 H2' U A 18 -179.299-270.339-123.642 1.00 0.00 H new ATOM 0 HO2' U A 18 -180.259-268.679-125.553 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.419-268.192-124.112 1.00 0.00 H new ATOM 0 H1' U A 18 -177.280-269.131-125.320 1.00 0.00 H new ATOM 0 H3 U A 18 -174.884-272.856-124.683 1.00 0.00 H new ATOM 0 H5 U A 18 -175.925-271.754-120.756 1.00 0.00 H new ATOM 0 H6 U A 18 -177.213-269.918-121.667 1.00 0.00 H new TER 254 U A 18