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 -9:sc= 0.309 USER MOD Single : A 12 C O2' : rot -3:sc= -0.451 USER MOD Single : A 13 U O2' : rot -170:sc= -1.96 USER MOD Single : A 14 G O2' : rot 180:sc= -1.44 USER MOD Single : A 15 U O2' : rot 180:sc= -0.619 USER MOD Single : A 16 U O2' : rot -146:sc= 1.06 USER MOD Single : A 17 G O2' : rot 180:sc= -0.576 USER MOD Single : A 18 U O2' : rot -1:sc= 0.451 USER MOD Single : A 18 U O3' : rot -177:sc= 0.356 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -168.318-277.700-129.422 1.00 0.00 P ATOM 2 OP1 G A 11 -168.751-279.104-129.606 1.00 0.00 O ATOM 3 OP2 G A 11 -166.905-277.327-129.654 1.00 0.00 O ATOM 4 O5' G A 11 -169.249-276.758-130.348 1.00 0.00 O ATOM 5 C5' G A 11 -169.306-276.931-131.779 1.00 0.00 C ATOM 6 C4' G A 11 -170.289-275.951-132.447 1.00 0.00 C ATOM 7 O4' G A 11 -171.645-276.222-132.020 1.00 0.00 O ATOM 8 C3' G A 11 -169.986-274.484-132.108 1.00 0.00 C ATOM 9 O3' G A 11 -169.260-273.839-133.175 1.00 0.00 O ATOM 10 C2' G A 11 -171.347-273.850-131.907 1.00 0.00 C ATOM 11 O2' G A 11 -171.789-273.210-133.110 1.00 0.00 O ATOM 12 C1' G A 11 -172.276-275.007-131.546 1.00 0.00 C ATOM 13 N9 G A 11 -172.506-275.074-130.069 1.00 0.00 N ATOM 14 C8 G A 11 -171.950-275.902-129.139 1.00 0.00 C ATOM 15 N7 G A 11 -172.274-275.720-127.903 1.00 0.00 N ATOM 16 C5 G A 11 -173.158-274.642-127.989 1.00 0.00 C ATOM 17 C6 G A 11 -173.865-273.961-126.960 1.00 0.00 C ATOM 18 O6 G A 11 -173.846-274.173-125.747 1.00 0.00 O ATOM 19 N1 G A 11 -174.648-272.935-127.471 1.00 0.00 N ATOM 20 C2 G A 11 -174.746-272.598-128.808 1.00 0.00 C ATOM 21 N2 G A 11 -175.559-271.579-129.106 1.00 0.00 N ATOM 22 N3 G A 11 -174.084-273.232-129.783 1.00 0.00 N ATOM 23 C4 G A 11 -173.312-274.238-129.308 1.00 0.00 C ATOM 0 H5' G A 11 -169.605-277.954-132.008 1.00 0.00 H new ATOM 0 H5'' G A 11 -168.311-276.788-132.200 1.00 0.00 H new ATOM 0 H4' G A 11 -170.174-276.100-133.521 1.00 0.00 H new ATOM 0 H3' G A 11 -169.354-274.388-131.225 1.00 0.00 H new ATOM 0 H2' G A 11 -171.328-273.083-131.133 1.00 0.00 H new ATOM 0 HO2' G A 11 -171.054-273.189-133.758 1.00 0.00 H new ATOM 0 H1' G A 11 -173.252-274.869-132.011 1.00 0.00 H new ATOM 0 H8 G A 11 -171.262-276.683-129.427 1.00 0.00 H new ATOM 0 H1 G A 11 -175.194-272.386-126.807 1.00 0.00 H new ATOM 0 H21 G A 11 -175.673-271.284-130.076 1.00 0.00 H new ATOM 0 H22 G A 11 -176.066-271.097-128.364 1.00 0.00 H new ATOM 35 P C A 12 -167.894-273.012-132.897 1.00 0.00 P ATOM 36 OP1 C A 12 -167.359-272.551-134.200 1.00 0.00 O ATOM 37 OP2 C A 12 -167.040-273.822-131.999 1.00 0.00 O ATOM 38 O5' C A 12 -168.420-271.723-132.063 1.00 0.00 O ATOM 39 C5' C A 12 -168.738-270.479-132.713 1.00 0.00 C ATOM 40 C4' C A 12 -169.595-269.564-131.804 1.00 0.00 C ATOM 41 O4' C A 12 -170.598-270.336-131.103 1.00 0.00 O ATOM 42 C3' C A 12 -168.787-268.820-130.729 1.00 0.00 C ATOM 43 O3' C A 12 -168.363-267.516-131.174 1.00 0.00 O ATOM 44 C2' C A 12 -169.740-268.704-129.562 1.00 0.00 C ATOM 45 O2' C A 12 -170.390-267.428-129.561 1.00 0.00 O ATOM 46 C1' C A 12 -170.766-269.821-129.755 1.00 0.00 C ATOM 47 N1 C A 12 -170.575-270.887-128.704 1.00 0.00 N ATOM 48 C2 C A 12 -171.166-270.673-127.452 1.00 0.00 C ATOM 49 O2 C A 12 -171.905-269.706-127.273 1.00 0.00 O ATOM 50 N3 C A 12 -170.908-271.555-126.451 1.00 0.00 N ATOM 51 C4 C A 12 -170.113-272.612-126.643 1.00 0.00 C ATOM 52 N4 C A 12 -169.849-273.419-125.612 1.00 0.00 N ATOM 53 C5 C A 12 -169.512-272.860-127.919 1.00 0.00 C ATOM 54 C6 C A 12 -169.764-271.980-128.917 1.00 0.00 C ATOM 0 H5' C A 12 -169.276-270.679-133.640 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.817-269.964-132.984 1.00 0.00 H new ATOM 0 H4' C A 12 -170.035-268.834-132.484 1.00 0.00 H new ATOM 0 H3' C A 12 -167.868-269.350-130.478 1.00 0.00 H new ATOM 0 H2' C A 12 -169.216-268.793-128.610 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.036-266.880-130.292 1.00 0.00 H new ATOM 0 H1' C A 12 -171.785-269.452-129.638 1.00 0.00 H new ATOM 0 H41 C A 12 -169.244-274.230-125.741 1.00 0.00 H new ATOM 0 H42 C A 12 -170.252-273.224-124.696 1.00 0.00 H new ATOM 0 H5 C A 12 -168.879-273.720-128.080 1.00 0.00 H new ATOM 0 H6 C A 12 -169.324-272.137-129.891 1.00 0.00 H new ATOM 66 P U A 13 -167.185-266.704-130.408 1.00 0.00 P ATOM 67 OP1 U A 13 -167.122-265.337-130.978 1.00 0.00 O ATOM 68 OP2 U A 13 -165.971-267.552-130.410 1.00 0.00 O ATOM 69 O5' U A 13 -167.723-266.604-128.875 1.00 0.00 O ATOM 70 C5' U A 13 -168.514-265.487-128.419 1.00 0.00 C ATOM 71 C4' U A 13 -168.948-265.645-126.936 1.00 0.00 C ATOM 72 O4' U A 13 -169.427-266.983-126.677 1.00 0.00 O ATOM 73 C3' U A 13 -167.820-265.374-125.926 1.00 0.00 C ATOM 74 O3' U A 13 -167.851-264.013-125.455 1.00 0.00 O ATOM 75 C2' U A 13 -168.082-266.343-124.791 1.00 0.00 C ATOM 76 O2' U A 13 -168.763-265.692-123.716 1.00 0.00 O ATOM 77 C1' U A 13 -168.969-267.437-125.374 1.00 0.00 C ATOM 78 N1 U A 13 -168.226-268.746-125.479 1.00 0.00 N ATOM 79 C2 U A 13 -168.468-269.720-124.507 1.00 0.00 C ATOM 80 O2 U A 13 -169.237-269.534-123.563 1.00 0.00 O ATOM 81 N3 U A 13 -167.779-270.910-124.647 1.00 0.00 N ATOM 82 C4 U A 13 -166.879-271.224-125.648 1.00 0.00 C ATOM 83 O4 U A 13 -166.329-272.323-125.670 1.00 0.00 O ATOM 84 C5 U A 13 -166.674-270.171-126.614 1.00 0.00 C ATOM 85 C6 U A 13 -167.333-268.986-126.508 1.00 0.00 C ATOM 0 H5' U A 13 -169.400-265.390-129.047 1.00 0.00 H new ATOM 0 H5'' U A 13 -167.941-264.567-128.532 1.00 0.00 H new ATOM 0 H4' U A 13 -169.731-264.899-126.799 1.00 0.00 H new ATOM 0 H3' U A 13 -166.835-265.511-126.371 1.00 0.00 H new ATOM 0 H2' U A 13 -167.149-266.740-124.391 1.00 0.00 H new ATOM 0 HO2' U A 13 -168.782-266.284-122.935 1.00 0.00 H new ATOM 0 H1' U A 13 -169.821-267.619-124.719 1.00 0.00 H new ATOM 0 H3 U A 13 -167.952-271.627-123.942 1.00 0.00 H new ATOM 0 H5 U A 13 -165.987-270.326-127.433 1.00 0.00 H new ATOM 0 H6 U A 13 -167.155-268.215-127.243 1.00 0.00 H new ATOM 96 P G A 14 -166.552-263.320-124.775 1.00 0.00 P ATOM 97 OP1 G A 14 -166.928-261.951-124.353 1.00 0.00 O ATOM 98 OP2 G A 14 -165.401-263.514-125.683 1.00 0.00 O ATOM 99 O5' G A 14 -166.299-264.215-123.446 1.00 0.00 O ATOM 100 C5' G A 14 -167.078-264.032-122.245 1.00 0.00 C ATOM 101 C4' G A 14 -166.809-265.142-121.200 1.00 0.00 C ATOM 102 O4' G A 14 -166.779-266.430-121.848 1.00 0.00 O ATOM 103 C3' G A 14 -165.482-264.968-120.435 1.00 0.00 C ATOM 104 O3' G A 14 -165.742-264.609-119.060 1.00 0.00 O ATOM 105 C2' G A 14 -164.778-266.313-120.512 1.00 0.00 C ATOM 106 O2' G A 14 -164.681-266.912-119.215 1.00 0.00 O ATOM 107 C1' G A 14 -165.624-267.192-121.434 1.00 0.00 C ATOM 108 N9 G A 14 -164.847-267.651-122.624 1.00 0.00 N ATOM 109 C8 G A 14 -164.417-266.944-123.706 1.00 0.00 C ATOM 110 N7 G A 14 -163.755-267.578-124.613 1.00 0.00 N ATOM 111 C5 G A 14 -163.726-268.876-124.095 1.00 0.00 C ATOM 112 C6 G A 14 -163.140-270.053-124.631 1.00 0.00 C ATOM 113 O6 G A 14 -162.521-270.183-125.685 1.00 0.00 O ATOM 114 N1 G A 14 -163.338-271.148-123.799 1.00 0.00 N ATOM 115 C2 G A 14 -164.019-271.117-122.591 1.00 0.00 C ATOM 116 N2 G A 14 -164.111-272.271-121.923 1.00 0.00 N ATOM 117 N3 G A 14 -164.572-270.011-122.083 1.00 0.00 N ATOM 118 C4 G A 14 -164.391-268.933-122.879 1.00 0.00 C ATOM 0 H5' G A 14 -168.138-264.023-122.499 1.00 0.00 H new ATOM 0 H5'' G A 14 -166.847-263.060-121.808 1.00 0.00 H new ATOM 0 H4' G A 14 -167.622-265.069-120.478 1.00 0.00 H new ATOM 0 H3' G A 14 -164.870-264.174-120.864 1.00 0.00 H new ATOM 0 H2' G A 14 -163.762-266.197-120.890 1.00 0.00 H new ATOM 0 HO2' G A 14 -164.226-267.777-119.287 1.00 0.00 H new ATOM 0 H1' G A 14 -165.932-268.087-120.893 1.00 0.00 H new ATOM 0 H8 G A 14 -164.624-265.888-123.801 1.00 0.00 H new ATOM 0 H1 G A 14 -162.953-272.043-124.100 1.00 0.00 H new ATOM 0 H21 G A 14 -164.601-272.305-121.029 1.00 0.00 H new ATOM 0 H22 G A 14 -163.691-273.117-122.307 1.00 0.00 H new ATOM 130 P U A 15 -164.696-263.740-118.177 1.00 0.00 P ATOM 131 OP1 U A 15 -165.307-262.417-117.919 1.00 0.00 O ATOM 132 OP2 U A 15 -163.358-263.819-118.810 1.00 0.00 O ATOM 133 O5' U A 15 -164.642-264.549-116.773 1.00 0.00 O ATOM 134 C5' U A 15 -163.913-265.784-116.638 1.00 0.00 C ATOM 135 C4' U A 15 -163.593-266.106-115.158 1.00 0.00 C ATOM 136 O4' U A 15 -162.680-265.126-114.627 1.00 0.00 O ATOM 137 C3' U A 15 -164.843-266.130-114.262 1.00 0.00 C ATOM 138 O3' U A 15 -165.071-267.470-113.772 1.00 0.00 O ATOM 139 C2' U A 15 -164.555-265.168-113.116 1.00 0.00 C ATOM 140 O2' U A 15 -164.597-265.846-111.855 1.00 0.00 O ATOM 141 C1' U A 15 -163.156-264.605-113.365 1.00 0.00 C ATOM 142 N1 U A 15 -163.162-263.099-113.366 1.00 0.00 N ATOM 143 C2 U A 15 -162.973-262.438-112.148 1.00 0.00 C ATOM 144 O2 U A 15 -162.796-263.039-111.086 1.00 0.00 O ATOM 145 N3 U A 15 -162.996-261.057-112.192 1.00 0.00 N ATOM 146 C4 U A 15 -163.186-260.274-113.316 1.00 0.00 C ATOM 147 O4 U A 15 -163.184-259.049-113.231 1.00 0.00 O ATOM 148 C5 U A 15 -163.374-261.025-114.536 1.00 0.00 C ATOM 149 C6 U A 15 -163.358-262.385-114.533 1.00 0.00 C ATOM 0 H5' U A 15 -162.984-265.721-117.205 1.00 0.00 H new ATOM 0 H5'' U A 15 -164.495-266.598-117.069 1.00 0.00 H new ATOM 0 H4' U A 15 -163.152-267.103-115.152 1.00 0.00 H new ATOM 0 H3' U A 15 -165.741-265.832-114.803 1.00 0.00 H new ATOM 0 H2' U A 15 -165.304-264.377-113.079 1.00 0.00 H new ATOM 0 HO2' U A 15 -164.408-265.209-111.135 1.00 0.00 H new ATOM 0 H1' U A 15 -162.488-264.912-112.560 1.00 0.00 H new ATOM 0 H3 U A 15 -162.859-260.567-111.308 1.00 0.00 H new ATOM 0 H5 U A 15 -163.530-260.498-115.466 1.00 0.00 H new ATOM 0 H6 U A 15 -163.501-262.918-115.461 1.00 0.00 H new ATOM 160 P U A 16 -166.409-267.882-112.951 1.00 0.00 P ATOM 161 OP1 U A 16 -167.368-266.751-113.004 1.00 0.00 O ATOM 162 OP2 U A 16 -165.991-268.428-111.640 1.00 0.00 O ATOM 163 O5' U A 16 -166.993-269.105-113.840 1.00 0.00 O ATOM 164 C5' U A 16 -168.405-269.326-114.021 1.00 0.00 C ATOM 165 C4' U A 16 -169.033-268.249-114.944 1.00 0.00 C ATOM 166 O4' U A 16 -168.368-268.217-116.228 1.00 0.00 O ATOM 167 C3' U A 16 -170.535-268.445-115.205 1.00 0.00 C ATOM 168 O3' U A 16 -171.338-267.537-114.429 1.00 0.00 O ATOM 169 C2' U A 16 -170.725-268.195-116.684 1.00 0.00 C ATOM 170 O2' U A 16 -171.409-266.955-116.898 1.00 0.00 O ATOM 171 C1' U A 16 -169.336-268.134-117.305 1.00 0.00 C ATOM 172 N1 U A 16 -169.129-269.235-118.327 1.00 0.00 N ATOM 173 C2 U A 16 -169.350-268.940-119.678 1.00 0.00 C ATOM 174 O2 U A 16 -169.859-267.884-120.051 1.00 0.00 O ATOM 175 N3 U A 16 -169.053-269.944-120.582 1.00 0.00 N ATOM 176 C4 U A 16 -168.576-271.205-120.283 1.00 0.00 C ATOM 177 O4 U A 16 -168.348-272.017-121.178 1.00 0.00 O ATOM 178 C5 U A 16 -168.390-271.445-118.874 1.00 0.00 C ATOM 179 C6 U A 16 -168.668-270.481-117.954 1.00 0.00 C ATOM 0 H5' U A 16 -168.904-269.313-113.052 1.00 0.00 H new ATOM 0 H5'' U A 16 -168.568-270.315-114.450 1.00 0.00 H new ATOM 0 H4' U A 16 -168.901-267.312-114.402 1.00 0.00 H new ATOM 0 H3' U A 16 -170.853-269.446-114.913 1.00 0.00 H new ATOM 0 H2' U A 16 -171.324-268.987-117.134 1.00 0.00 H new ATOM 0 HO2' U A 16 -171.987-267.032-117.686 1.00 0.00 H new ATOM 0 H1' U A 16 -169.213-267.197-117.847 1.00 0.00 H new ATOM 0 H3 U A 16 -169.201-269.732-121.569 1.00 0.00 H new ATOM 0 H5 U A 16 -168.024-272.406-118.543 1.00 0.00 H new ATOM 0 H6 U A 16 -168.524-270.697-116.906 1.00 0.00 H new ATOM 190 P G A 17 -172.910-267.833-114.167 1.00 0.00 P ATOM 191 OP1 G A 17 -173.520-266.597-113.621 1.00 0.00 O ATOM 192 OP2 G A 17 -173.018-269.099-113.407 1.00 0.00 O ATOM 193 O5' G A 17 -173.501-268.094-115.663 1.00 0.00 O ATOM 194 C5' G A 17 -174.579-267.297-116.205 1.00 0.00 C ATOM 195 C4' G A 17 -174.562-267.209-117.761 1.00 0.00 C ATOM 196 O4' G A 17 -173.326-267.695-118.326 1.00 0.00 O ATOM 197 C3' G A 17 -175.661-268.014-118.469 1.00 0.00 C ATOM 198 O3' G A 17 -176.867-267.236-118.606 1.00 0.00 O ATOM 199 C2' G A 17 -175.062-268.353-119.832 1.00 0.00 C ATOM 200 O2' G A 17 -175.644-267.545-120.862 1.00 0.00 O ATOM 201 C1' G A 17 -173.558-268.068-119.710 1.00 0.00 C ATOM 202 N9 G A 17 -172.757-269.255-120.138 1.00 0.00 N ATOM 203 C8 G A 17 -172.217-270.281-119.421 1.00 0.00 C ATOM 204 N7 G A 17 -171.640-271.233-120.074 1.00 0.00 N ATOM 205 C5 G A 17 -171.804-270.816-121.394 1.00 0.00 C ATOM 206 C6 G A 17 -171.380-271.432-122.602 1.00 0.00 C ATOM 207 O6 G A 17 -170.741-272.473-122.751 1.00 0.00 O ATOM 208 N1 G A 17 -171.746-270.681-123.706 1.00 0.00 N ATOM 209 C2 G A 17 -172.435-269.482-123.662 1.00 0.00 C ATOM 210 N2 G A 17 -172.711-268.905-124.827 1.00 0.00 N ATOM 211 N3 G A 17 -172.831-268.901-122.533 1.00 0.00 N ATOM 212 C4 G A 17 -172.487-269.613-121.442 1.00 0.00 C ATOM 0 H5' G A 17 -174.520-266.290-115.791 1.00 0.00 H new ATOM 0 H5'' G A 17 -175.531-267.719-115.883 1.00 0.00 H new ATOM 0 H4' G A 17 -174.713-266.143-117.930 1.00 0.00 H new ATOM 0 H3' G A 17 -175.949-268.905-117.912 1.00 0.00 H new ATOM 0 H2' G A 17 -175.255-269.391-120.102 1.00 0.00 H new ATOM 0 HO2' G A 17 -175.245-267.779-121.726 1.00 0.00 H new ATOM 0 H1' G A 17 -173.240-267.259-120.367 1.00 0.00 H new ATOM 0 H8 G A 17 -172.270-270.297-118.342 1.00 0.00 H new ATOM 0 H1 G A 17 -171.487-271.040-124.625 1.00 0.00 H new ATOM 0 H21 G A 17 -173.217-268.020-124.850 1.00 0.00 H new ATOM 0 H22 G A 17 -172.417-269.347-125.698 1.00 0.00 H new ATOM 224 P U A 18 -178.309-267.932-118.856 1.00 0.00 P ATOM 225 OP1 U A 18 -179.359-266.931-118.561 1.00 0.00 O ATOM 226 OP2 U A 18 -178.327-269.240-118.159 1.00 0.00 O ATOM 227 O5' U A 18 -178.306-268.213-120.451 1.00 0.00 O ATOM 228 C5' U A 18 -178.513-267.153-121.403 1.00 0.00 C ATOM 229 C4' U A 18 -178.638-267.695-122.847 1.00 0.00 C ATOM 230 O4' U A 18 -177.410-268.329-123.257 1.00 0.00 O ATOM 231 C3' U A 18 -179.768-268.721-123.007 1.00 0.00 C ATOM 232 O3' U A 18 -180.895-268.128-123.666 1.00 0.00 O ATOM 233 C2' U A 18 -179.187-269.853-123.839 1.00 0.00 C ATOM 234 O2' U A 18 -179.791-269.890-125.138 1.00 0.00 O ATOM 235 C1' U A 18 -177.686-269.565-123.959 1.00 0.00 C ATOM 236 N1 U A 18 -176.842-270.689-123.408 1.00 0.00 N ATOM 237 C2 U A 18 -176.139-271.493-124.312 1.00 0.00 C ATOM 238 O2 U A 18 -176.193-271.329-125.537 1.00 0.00 O ATOM 239 N3 U A 18 -175.362-272.496-123.763 1.00 0.00 N ATOM 240 C4 U A 18 -175.214-272.779-122.421 1.00 0.00 C ATOM 241 O4 U A 18 -174.489-273.703-122.060 1.00 0.00 O ATOM 242 C5 U A 18 -175.966-271.913-121.544 1.00 0.00 C ATOM 243 C6 U A 18 -176.745-270.914-122.045 1.00 0.00 C ATOM 0 H5' U A 18 -177.683-266.449-121.349 1.00 0.00 H new ATOM 0 H5'' U A 18 -179.416-266.601-121.142 1.00 0.00 H new ATOM 0 H4' U A 18 -178.862-266.829-123.469 1.00 0.00 H new ATOM 0 H3' U A 18 -180.124-269.082-122.042 1.00 0.00 H new ATOM 0 H2' U A 18 -179.374-270.820-123.372 1.00 0.00 H new ATOM 0 HO2' U A 18 -180.465-269.182-125.206 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.624-268.781-123.719 1.00 0.00 H new ATOM 0 H1' U A 18 -177.425-269.476-125.014 1.00 0.00 H new ATOM 0 H3 U A 18 -174.846-273.086-124.416 1.00 0.00 H new ATOM 0 H5 U A 18 -175.910-272.059-120.475 1.00 0.00 H new ATOM 0 H6 U A 18 -177.299-270.284-121.365 1.00 0.00 H new TER 254 U A 18