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 -11:sc= 0.298 USER MOD Single : A 12 C O2' : rot -5:sc= -1.3 USER MOD Single : A 13 U O2' : rot -170:sc= -1.93! USER MOD Single : A 14 G O2' : rot -79:sc= -1.83! USER MOD Single : A 15 U O2' : rot 77:sc= -0.0929 USER MOD Single : A 16 U O2' : rot -152:sc= 0.519 USER MOD Single : A 17 G O2' : rot 180:sc= -1.04 USER MOD Single : A 18 U O2' : rot 1:sc= 0.422 USER MOD Single : A 18 U O3' : rot -176:sc= 0.305 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -168.186-277.768-129.508 1.00 0.00 P ATOM 2 OP1 G A 11 -166.834-277.827-130.109 1.00 0.00 O ATOM 3 OP2 G A 11 -168.346-277.382-128.089 1.00 0.00 O ATOM 4 O5' G A 11 -169.097-276.782-130.408 1.00 0.00 O ATOM 5 C5' G A 11 -169.156-276.917-131.842 1.00 0.00 C ATOM 6 C4' G A 11 -170.171-275.951-132.482 1.00 0.00 C ATOM 7 O4' G A 11 -171.518-276.276-132.065 1.00 0.00 O ATOM 8 C3' G A 11 -169.919-274.484-132.106 1.00 0.00 C ATOM 9 O3' G A 11 -169.181-273.796-133.139 1.00 0.00 O ATOM 10 C2' G A 11 -171.303-273.895-131.932 1.00 0.00 C ATOM 11 O2' G A 11 -171.740-273.266-133.144 1.00 0.00 O ATOM 12 C1' G A 11 -172.201-275.085-131.598 1.00 0.00 C ATOM 13 N9 G A 11 -172.462-275.171-130.126 1.00 0.00 N ATOM 14 C8 G A 11 -171.947-276.028-129.200 1.00 0.00 C ATOM 15 N7 G A 11 -172.285-275.857-127.967 1.00 0.00 N ATOM 16 C5 G A 11 -173.137-274.752-128.050 1.00 0.00 C ATOM 17 C6 G A 11 -173.841-274.067-127.022 1.00 0.00 C ATOM 18 O6 G A 11 -173.846-274.297-125.811 1.00 0.00 O ATOM 19 N1 G A 11 -174.586-273.011-127.529 1.00 0.00 N ATOM 20 C2 G A 11 -174.651-272.650-128.864 1.00 0.00 C ATOM 21 N2 G A 11 -175.426-271.601-129.159 1.00 0.00 N ATOM 22 N3 G A 11 -173.991-273.289-129.837 1.00 0.00 N ATOM 23 C4 G A 11 -173.257-274.325-129.365 1.00 0.00 C ATOM 0 H5' G A 11 -169.424-277.942-132.097 1.00 0.00 H new ATOM 0 H5'' G A 11 -168.168-276.732-132.263 1.00 0.00 H new ATOM 0 H4' G A 11 -170.049-276.069-133.559 1.00 0.00 H new ATOM 0 H3' G A 11 -169.314-274.388-131.204 1.00 0.00 H new ATOM 0 H2' G A 11 -171.325-273.131-131.155 1.00 0.00 H new ATOM 0 HO2' G A 11 -170.987-273.197-133.767 1.00 0.00 H new ATOM 0 H1' G A 11 -173.171-274.976-132.083 1.00 0.00 H new ATOM 0 H8 G A 11 -171.278-276.825-129.489 1.00 0.00 H new ATOM 0 H1 G A 11 -175.128-272.457-126.866 1.00 0.00 H new ATOM 0 H21 G A 11 -175.514-271.288-130.126 1.00 0.00 H new ATOM 0 H22 G A 11 -175.929-271.114-128.417 1.00 0.00 H new ATOM 35 P C A 12 -167.832-272.960-132.810 1.00 0.00 P ATOM 36 OP1 C A 12 -167.256-272.490-134.092 1.00 0.00 O ATOM 37 OP2 C A 12 -167.002-273.766-131.886 1.00 0.00 O ATOM 38 O5' C A 12 -168.395-271.678-131.990 1.00 0.00 O ATOM 39 C5' C A 12 -168.793-270.468-132.660 1.00 0.00 C ATOM 40 C4' C A 12 -169.678-269.577-131.755 1.00 0.00 C ATOM 41 O4' C A 12 -170.651-270.375-131.041 1.00 0.00 O ATOM 42 C3' C A 12 -168.891-268.799-130.689 1.00 0.00 C ATOM 43 O3' C A 12 -168.500-267.490-131.146 1.00 0.00 O ATOM 44 C2' C A 12 -169.850-268.693-129.525 1.00 0.00 C ATOM 45 O2' C A 12 -170.537-267.437-129.548 1.00 0.00 O ATOM 46 C1' C A 12 -170.845-269.840-129.704 1.00 0.00 C ATOM 47 N1 C A 12 -170.644-270.883-128.631 1.00 0.00 N ATOM 48 C2 C A 12 -171.211-270.637-127.375 1.00 0.00 C ATOM 49 O2 C A 12 -171.920-269.646-127.197 1.00 0.00 O ATOM 50 N3 C A 12 -170.961-271.510-126.364 1.00 0.00 N ATOM 51 C4 C A 12 -170.194-272.588-126.551 1.00 0.00 C ATOM 52 N4 C A 12 -169.938-273.387-125.513 1.00 0.00 N ATOM 53 C5 C A 12 -169.616-272.868-127.831 1.00 0.00 C ATOM 54 C6 C A 12 -169.859-271.997-128.839 1.00 0.00 C ATOM 0 H5' C A 12 -169.339-270.718-133.570 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.906-269.911-132.963 1.00 0.00 H new ATOM 0 H4' C A 12 -170.146-268.871-132.441 1.00 0.00 H new ATOM 0 H3' C A 12 -167.959-269.302-130.432 1.00 0.00 H new ATOM 0 H2' C A 12 -169.326-268.753-128.571 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.183-266.884-130.276 1.00 0.00 H new ATOM 0 H1' C A 12 -171.873-269.494-129.600 1.00 0.00 H new ATOM 0 H41 C A 12 -169.354-274.214-125.638 1.00 0.00 H new ATOM 0 H42 C A 12 -170.326-273.170-124.595 1.00 0.00 H new ATOM 0 H5 C A 12 -169.006-273.745-127.987 1.00 0.00 H new ATOM 0 H6 C A 12 -169.434-272.177-129.815 1.00 0.00 H new ATOM 66 P U A 13 -167.329-266.652-130.397 1.00 0.00 P ATOM 67 OP1 U A 13 -167.323-265.277-130.949 1.00 0.00 O ATOM 68 OP2 U A 13 -166.092-267.462-130.441 1.00 0.00 O ATOM 69 O5' U A 13 -167.832-266.590-128.851 1.00 0.00 O ATOM 70 C5' U A 13 -168.710-265.549-128.381 1.00 0.00 C ATOM 71 C4' U A 13 -169.074-265.718-126.881 1.00 0.00 C ATOM 72 O4' U A 13 -169.483-267.073-126.589 1.00 0.00 O ATOM 73 C3' U A 13 -167.918-265.389-125.925 1.00 0.00 C ATOM 74 O3' U A 13 -167.985-264.019-125.479 1.00 0.00 O ATOM 75 C2' U A 13 -168.092-266.351-124.764 1.00 0.00 C ATOM 76 O2' U A 13 -168.723-265.699-123.656 1.00 0.00 O ATOM 77 C1' U A 13 -168.984-267.476-125.282 1.00 0.00 C ATOM 78 N1 U A 13 -168.228-268.781-125.359 1.00 0.00 N ATOM 79 C2 U A 13 -168.401-269.706-124.325 1.00 0.00 C ATOM 80 O2 U A 13 -169.132-269.487-123.358 1.00 0.00 O ATOM 81 N3 U A 13 -167.692-270.888-124.435 1.00 0.00 N ATOM 82 C4 U A 13 -166.835-271.241-125.463 1.00 0.00 C ATOM 83 O4 U A 13 -166.261-272.327-125.452 1.00 0.00 O ATOM 84 C5 U A 13 -166.703-270.238-126.493 1.00 0.00 C ATOM 85 C6 U A 13 -167.382-269.061-126.419 1.00 0.00 C ATOM 0 H5' U A 13 -169.623-265.550-128.977 1.00 0.00 H new ATOM 0 H5'' U A 13 -168.234-264.580-128.530 1.00 0.00 H new ATOM 0 H4' U A 13 -169.886-265.009-126.718 1.00 0.00 H new ATOM 0 H3' U A 13 -166.946-265.497-126.406 1.00 0.00 H new ATOM 0 H2' U A 13 -167.129-266.723-124.414 1.00 0.00 H new ATOM 0 HO2' U A 13 -168.684-266.281-122.868 1.00 0.00 H new ATOM 0 H1' U A 13 -169.816-267.644-124.599 1.00 0.00 H new ATOM 0 H3 U A 13 -167.813-271.567-123.684 1.00 0.00 H new ATOM 0 H5 U A 13 -166.055-270.425-127.336 1.00 0.00 H new ATOM 0 H6 U A 13 -167.258-268.329-127.204 1.00 0.00 H new ATOM 96 P G A 14 -166.657-263.192-125.055 1.00 0.00 P ATOM 97 OP1 G A 14 -167.066-261.819-124.679 1.00 0.00 O ATOM 98 OP2 G A 14 -165.637-263.391-126.109 1.00 0.00 O ATOM 99 O5' G A 14 -166.156-263.958-123.720 1.00 0.00 O ATOM 100 C5' G A 14 -166.889-263.874-122.481 1.00 0.00 C ATOM 101 C4' G A 14 -166.458-264.967-121.478 1.00 0.00 C ATOM 102 O4' G A 14 -166.428-266.251-122.135 1.00 0.00 O ATOM 103 C3' G A 14 -165.068-264.722-120.858 1.00 0.00 C ATOM 104 O3' G A 14 -165.196-264.410-119.452 1.00 0.00 O ATOM 105 C2' G A 14 -164.291-266.014-121.055 1.00 0.00 C ATOM 106 O2' G A 14 -163.914-266.581-119.798 1.00 0.00 O ATOM 107 C1' G A 14 -165.220-266.968-121.804 1.00 0.00 C ATOM 108 N9 G A 14 -164.566-267.516-123.030 1.00 0.00 N ATOM 109 C8 G A 14 -164.289-266.907-124.217 1.00 0.00 C ATOM 110 N7 G A 14 -163.681-267.602-125.119 1.00 0.00 N ATOM 111 C5 G A 14 -163.522-268.832-124.478 1.00 0.00 C ATOM 112 C6 G A 14 -162.921-270.030-124.950 1.00 0.00 C ATOM 113 O6 G A 14 -162.397-270.240-126.041 1.00 0.00 O ATOM 114 N1 G A 14 -162.970-271.039-123.995 1.00 0.00 N ATOM 115 C2 G A 14 -163.531-270.914-122.733 1.00 0.00 C ATOM 116 N2 G A 14 -163.495-271.994-121.946 1.00 0.00 N ATOM 117 N3 G A 14 -164.098-269.788-122.285 1.00 0.00 N ATOM 118 C4 G A 14 -164.060-268.794-123.201 1.00 0.00 C ATOM 0 H5' G A 14 -167.956-263.969-122.684 1.00 0.00 H new ATOM 0 H5'' G A 14 -166.735-262.892-122.035 1.00 0.00 H new ATOM 0 H4' G A 14 -167.194-264.940-120.674 1.00 0.00 H new ATOM 0 H3' G A 14 -164.559-263.880-121.326 1.00 0.00 H new ATOM 0 H2' G A 14 -163.372-265.830-121.612 1.00 0.00 H new ATOM 0 HO2' G A 14 -163.127-266.111-119.450 1.00 0.00 H new ATOM 0 H1' G A 14 -165.457-267.822-121.170 1.00 0.00 H new ATOM 0 H8 G A 14 -164.568-265.879-124.397 1.00 0.00 H new ATOM 0 H1 G A 14 -162.562-271.941-124.242 1.00 0.00 H new ATOM 0 H21 G A 14 -163.894-271.955-121.008 1.00 0.00 H new ATOM 0 H22 G A 14 -163.069-272.857-122.284 1.00 0.00 H new ATOM 130 P U A 15 -163.959-263.831-118.577 1.00 0.00 P ATOM 131 OP1 U A 15 -164.192-262.387-118.353 1.00 0.00 O ATOM 132 OP2 U A 15 -162.686-264.284-119.188 1.00 0.00 O ATOM 133 O5' U A 15 -164.139-264.594-117.158 1.00 0.00 O ATOM 134 C5' U A 15 -163.766-265.977-116.991 1.00 0.00 C ATOM 135 C4' U A 15 -164.113-266.506-115.581 1.00 0.00 C ATOM 136 O4' U A 15 -163.194-265.968-114.608 1.00 0.00 O ATOM 137 C3' U A 15 -165.542-266.132-115.140 1.00 0.00 C ATOM 138 O3' U A 15 -166.414-267.294-115.048 1.00 0.00 O ATOM 139 C2' U A 15 -165.402-265.416-113.803 1.00 0.00 C ATOM 140 O2' U A 15 -166.141-266.085-112.771 1.00 0.00 O ATOM 141 C1' U A 15 -163.905-265.402-113.479 1.00 0.00 C ATOM 142 N1 U A 15 -163.422-264.006-113.180 1.00 0.00 N ATOM 143 C2 U A 15 -163.530-263.536-111.866 1.00 0.00 C ATOM 144 O2 U A 15 -163.989-264.224-110.951 1.00 0.00 O ATOM 145 N3 U A 15 -163.087-262.246-111.639 1.00 0.00 N ATOM 146 C4 U A 15 -162.553-261.384-112.579 1.00 0.00 C ATOM 147 O4 U A 15 -162.194-260.254-112.255 1.00 0.00 O ATOM 148 C5 U A 15 -162.473-261.936-113.911 1.00 0.00 C ATOM 149 C6 U A 15 -162.898-263.201-114.174 1.00 0.00 C ATOM 0 H5' U A 15 -162.696-266.087-117.166 1.00 0.00 H new ATOM 0 H5'' U A 15 -164.275-266.583-117.741 1.00 0.00 H new ATOM 0 H4' U A 15 -164.039-267.592-115.636 1.00 0.00 H new ATOM 0 H3' U A 15 -166.016-265.487-115.880 1.00 0.00 H new ATOM 0 H2' U A 15 -165.806-264.405-113.861 1.00 0.00 H new ATOM 0 HO2' U A 15 -165.649-266.881-112.480 1.00 0.00 H new ATOM 0 H1' U A 15 -163.717-265.996-112.585 1.00 0.00 H new ATOM 0 H3 U A 15 -163.161-261.896-110.684 1.00 0.00 H new ATOM 0 H5 U A 15 -162.069-261.334-114.712 1.00 0.00 H new ATOM 0 H6 U A 15 -162.824-263.585-115.181 1.00 0.00 H new ATOM 160 P U A 16 -166.102-268.621-114.157 1.00 0.00 P ATOM 161 OP1 U A 16 -164.946-268.345-113.272 1.00 0.00 O ATOM 162 OP2 U A 16 -166.063-269.786-115.069 1.00 0.00 O ATOM 163 O5' U A 16 -167.427-268.745-113.232 1.00 0.00 O ATOM 164 C5' U A 16 -168.679-269.245-113.744 1.00 0.00 C ATOM 165 C4' U A 16 -169.350-268.226-114.698 1.00 0.00 C ATOM 166 O4' U A 16 -168.671-268.170-115.976 1.00 0.00 O ATOM 167 C3' U A 16 -170.835-268.511-114.982 1.00 0.00 C ATOM 168 O3' U A 16 -171.709-267.657-114.222 1.00 0.00 O ATOM 169 C2' U A 16 -171.017-268.281-116.464 1.00 0.00 C ATOM 170 O2' U A 16 -171.754-267.075-116.692 1.00 0.00 O ATOM 171 C1' U A 16 -169.627-268.147-117.066 1.00 0.00 C ATOM 172 N1 U A 16 -169.355-269.234-118.088 1.00 0.00 N ATOM 173 C2 U A 16 -169.490-268.917-119.446 1.00 0.00 C ATOM 174 O2 U A 16 -169.961-267.848-119.833 1.00 0.00 O ATOM 175 N3 U A 16 -169.148-269.910-120.346 1.00 0.00 N ATOM 176 C4 U A 16 -168.698-271.178-120.038 1.00 0.00 C ATOM 177 O4 U A 16 -168.419-271.977-120.932 1.00 0.00 O ATOM 178 C5 U A 16 -168.600-271.441-118.623 1.00 0.00 C ATOM 179 C6 U A 16 -168.926-270.489-117.706 1.00 0.00 C ATOM 0 H5' U A 16 -169.351-269.465-112.914 1.00 0.00 H new ATOM 0 H5'' U A 16 -168.508-270.183-114.273 1.00 0.00 H new ATOM 0 H4' U A 16 -169.276-267.277-114.166 1.00 0.00 H new ATOM 0 H3' U A 16 -171.094-269.528-114.689 1.00 0.00 H new ATOM 0 H2' U A 16 -171.568-269.106-116.915 1.00 0.00 H new ATOM 0 HO2' U A 16 -172.248-267.148-117.535 1.00 0.00 H new ATOM 0 H1' U A 16 -169.541-267.206-117.609 1.00 0.00 H new ATOM 0 H3 U A 16 -169.237-269.683-121.336 1.00 0.00 H new ATOM 0 H5 U A 16 -168.262-272.410-118.285 1.00 0.00 H new ATOM 0 H6 U A 16 -168.847-270.721-116.654 1.00 0.00 H new ATOM 190 P G A 17 -173.290-268.001-114.059 1.00 0.00 P ATOM 191 OP1 G A 17 -173.954-266.811-113.477 1.00 0.00 O ATOM 192 OP2 G A 17 -173.405-269.308-113.377 1.00 0.00 O ATOM 193 O5' G A 17 -173.801-268.188-115.597 1.00 0.00 O ATOM 194 C5' G A 17 -174.836-267.349-116.160 1.00 0.00 C ATOM 195 C4' G A 17 -174.740-267.197-117.709 1.00 0.00 C ATOM 196 O4' G A 17 -173.486-267.683-118.235 1.00 0.00 O ATOM 197 C3' G A 17 -175.818-267.950-118.504 1.00 0.00 C ATOM 198 O3' G A 17 -176.996-267.138-118.675 1.00 0.00 O ATOM 199 C2' G A 17 -175.157-268.256-119.846 1.00 0.00 C ATOM 200 O2' G A 17 -175.668-267.401-120.874 1.00 0.00 O ATOM 201 C1' G A 17 -173.658-268.006-119.641 1.00 0.00 C ATOM 202 N9 G A 17 -172.856-269.195-120.069 1.00 0.00 N ATOM 203 C8 G A 17 -172.362-270.246-119.356 1.00 0.00 C ATOM 204 N7 G A 17 -171.767-271.187-120.008 1.00 0.00 N ATOM 205 C5 G A 17 -171.864-270.734-121.322 1.00 0.00 C ATOM 206 C6 G A 17 -171.393-271.323-122.526 1.00 0.00 C ATOM 207 O6 G A 17 -170.768-272.372-122.674 1.00 0.00 O ATOM 208 N1 G A 17 -171.699-270.539-123.625 1.00 0.00 N ATOM 209 C2 G A 17 -172.375-269.333-123.581 1.00 0.00 C ATOM 210 N2 G A 17 -172.595-268.727-124.743 1.00 0.00 N ATOM 211 N3 G A 17 -172.817-268.775-122.456 1.00 0.00 N ATOM 212 C4 G A 17 -172.530-269.522-121.369 1.00 0.00 C ATOM 0 H5' G A 17 -174.781-266.361-115.702 1.00 0.00 H new ATOM 0 H5'' G A 17 -175.810-267.766-115.903 1.00 0.00 H new ATOM 0 H4' G A 17 -174.862-266.122-117.839 1.00 0.00 H new ATOM 0 H3' G A 17 -176.154-268.854-117.995 1.00 0.00 H new ATOM 0 H2' G A 17 -175.357-269.280-120.160 1.00 0.00 H new ATOM 0 HO2' G A 17 -175.230-267.614-121.724 1.00 0.00 H new ATOM 0 H1' G A 17 -173.296-267.182-120.255 1.00 0.00 H new ATOM 0 H8 G A 17 -172.465-270.290-118.282 1.00 0.00 H new ATOM 0 H1 G A 17 -171.402-270.878-124.540 1.00 0.00 H new ATOM 0 H21 G A 17 -173.089-267.835-124.768 1.00 0.00 H new ATOM 0 H22 G A 17 -172.270-269.154-125.610 1.00 0.00 H new ATOM 224 P U A 18 -178.441-267.789-119.007 1.00 0.00 P ATOM 225 OP1 U A 18 -179.472-266.744-118.812 1.00 0.00 O ATOM 226 OP2 U A 18 -178.554-269.073-118.278 1.00 0.00 O ATOM 227 O5' U A 18 -178.339-268.118-120.590 1.00 0.00 O ATOM 228 C5' U A 18 -178.457-267.085-121.585 1.00 0.00 C ATOM 229 C4' U A 18 -178.499-267.670-123.017 1.00 0.00 C ATOM 230 O4' U A 18 -177.268-268.354-123.326 1.00 0.00 O ATOM 231 C3' U A 18 -179.645-268.668-123.225 1.00 0.00 C ATOM 232 O3' U A 18 -180.714-268.061-123.960 1.00 0.00 O ATOM 233 C2' U A 18 -179.048-269.833-123.996 1.00 0.00 C ATOM 234 O2' U A 18 -179.593-269.899-125.319 1.00 0.00 O ATOM 235 C1' U A 18 -177.539-269.574-124.055 1.00 0.00 C ATOM 236 N1 U A 18 -176.740-270.726-123.494 1.00 0.00 N ATOM 237 C2 U A 18 -176.036-271.538-124.388 1.00 0.00 C ATOM 238 O2 U A 18 -176.054-271.359-125.610 1.00 0.00 O ATOM 239 N3 U A 18 -175.305-272.571-123.831 1.00 0.00 N ATOM 240 C4 U A 18 -175.203-272.875-122.490 1.00 0.00 C ATOM 241 O4 U A 18 -174.517-273.824-122.122 1.00 0.00 O ATOM 242 C5 U A 18 -175.956-271.998-121.624 1.00 0.00 C ATOM 243 C6 U A 18 -176.690-270.970-122.132 1.00 0.00 C ATOM 0 H5' U A 18 -177.615-266.398-121.497 1.00 0.00 H new ATOM 0 H5'' U A 18 -179.362-266.506-121.402 1.00 0.00 H new ATOM 0 H4' U A 18 -178.652-266.815-123.676 1.00 0.00 H new ATOM 0 H3' U A 18 -180.067-268.998-122.276 1.00 0.00 H new ATOM 0 H2' U A 18 -179.274-270.783-123.511 1.00 0.00 H new ATOM 0 HO2' U A 18 -180.232-269.167-125.447 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.462-268.691-124.030 1.00 0.00 H new ATOM 0 H1' U A 18 -177.233-269.473-125.096 1.00 0.00 H new ATOM 0 H3 U A 18 -174.789-273.168-124.477 1.00 0.00 H new ATOM 0 H5 U A 18 -175.936-272.160-120.556 1.00 0.00 H new ATOM 0 H6 U A 18 -177.244-270.332-121.459 1.00 0.00 H new TER 254 U A 18