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 -8:sc= 0.336 USER MOD Single : A 12 C O2' : rot -11:sc= -0.513 USER MOD Single : A 13 U O2' : rot 1:sc= -2.75! USER MOD Single : A 14 G O2' : rot 180:sc= -1.79 USER MOD Single : A 15 U O2' : rot 4:sc= 0.514 USER MOD Single : A 16 U O2' : rot -155:sc= 0.0861 USER MOD Single : A 17 G O2' : rot 180:sc= -1.27 USER MOD Single : A 18 U O2' : rot 1:sc= 0.416 USER MOD Single : A 18 U O3' : rot -178:sc= 0.304 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -167.765-276.875-128.003 1.00 0.00 P ATOM 2 OP1 G A 11 -166.362-276.584-128.376 1.00 0.00 O ATOM 3 OP2 G A 11 -168.295-276.408-126.702 1.00 0.00 O ATOM 4 O5' G A 11 -168.725-276.309-129.172 1.00 0.00 O ATOM 5 C5' G A 11 -168.562-276.720-130.547 1.00 0.00 C ATOM 6 C4' G A 11 -169.592-276.056-131.480 1.00 0.00 C ATOM 7 O4' G A 11 -170.918-276.571-131.213 1.00 0.00 O ATOM 8 C3' G A 11 -169.644-274.531-131.313 1.00 0.00 C ATOM 9 O3' G A 11 -168.965-273.861-132.396 1.00 0.00 O ATOM 10 C2' G A 11 -171.119-274.192-131.298 1.00 0.00 C ATOM 11 O2' G A 11 -171.553-273.768-132.596 1.00 0.00 O ATOM 12 C1' G A 11 -171.825-275.488-130.900 1.00 0.00 C ATOM 13 N9 G A 11 -172.173-275.506-129.442 1.00 0.00 N ATOM 14 C8 G A 11 -171.671-276.281-128.440 1.00 0.00 C ATOM 15 N7 G A 11 -172.098-276.065-127.241 1.00 0.00 N ATOM 16 C5 G A 11 -173.004-275.021-127.440 1.00 0.00 C ATOM 17 C6 G A 11 -173.810-274.327-126.498 1.00 0.00 C ATOM 18 O6 G A 11 -173.880-274.491-125.280 1.00 0.00 O ATOM 19 N1 G A 11 -174.580-273.346-127.109 1.00 0.00 N ATOM 20 C2 G A 11 -174.579-273.061-128.462 1.00 0.00 C ATOM 21 N2 G A 11 -175.394-272.079-128.862 1.00 0.00 N ATOM 22 N3 G A 11 -173.824-273.709-129.354 1.00 0.00 N ATOM 23 C4 G A 11 -173.063-274.672-128.781 1.00 0.00 C ATOM 0 H5' G A 11 -168.659-277.804-130.614 1.00 0.00 H new ATOM 0 H5'' G A 11 -167.556-276.469-130.882 1.00 0.00 H new ATOM 0 H4' G A 11 -169.274-276.289-132.496 1.00 0.00 H new ATOM 0 H3' G A 11 -169.140-274.204-130.403 1.00 0.00 H new ATOM 0 H2' G A 11 -171.339-273.377-130.609 1.00 0.00 H new ATOM 0 HO2' G A 11 -170.776-273.670-133.185 1.00 0.00 H new ATOM 0 H1' G A 11 -172.765-275.584-131.444 1.00 0.00 H new ATOM 0 H8 G A 11 -170.940-277.050-128.642 1.00 0.00 H new ATOM 0 H1 G A 11 -175.195-272.792-126.513 1.00 0.00 H new ATOM 0 H21 G A 11 -175.438-271.822-129.848 1.00 0.00 H new ATOM 0 H22 G A 11 -175.972-271.587-128.181 1.00 0.00 H new ATOM 35 P C A 12 -167.722-272.851-132.135 1.00 0.00 P ATOM 36 OP1 C A 12 -167.117-272.522-133.448 1.00 0.00 O ATOM 37 OP2 C A 12 -166.876-273.424-131.063 1.00 0.00 O ATOM 38 O5' C A 12 -168.451-271.524-131.545 1.00 0.00 O ATOM 39 C5' C A 12 -168.562-270.311-132.314 1.00 0.00 C ATOM 40 C4' C A 12 -169.552-269.308-131.664 1.00 0.00 C ATOM 41 O4' C A 12 -170.686-270.008-131.098 1.00 0.00 O ATOM 42 C3' C A 12 -168.939-268.468-130.527 1.00 0.00 C ATOM 43 O3' C A 12 -168.446-267.197-130.996 1.00 0.00 O ATOM 44 C2' C A 12 -170.082-268.271-129.561 1.00 0.00 C ATOM 45 O2' C A 12 -170.781-267.054-129.847 1.00 0.00 O ATOM 46 C1' C A 12 -170.997-269.474-129.781 1.00 0.00 C ATOM 47 N1 C A 12 -170.775-270.501-128.697 1.00 0.00 N ATOM 48 C2 C A 12 -171.398-270.293-127.460 1.00 0.00 C ATOM 49 O2 C A 12 -172.188-269.360-127.310 1.00 0.00 O ATOM 50 N3 C A 12 -171.113-271.141-126.437 1.00 0.00 N ATOM 51 C4 C A 12 -170.261-272.160-126.596 1.00 0.00 C ATOM 52 N4 C A 12 -169.979-272.939-125.550 1.00 0.00 N ATOM 53 C5 C A 12 -169.626-272.400-127.855 1.00 0.00 C ATOM 54 C6 C A 12 -169.907-271.555-128.874 1.00 0.00 C ATOM 0 H5' C A 12 -168.896-270.550-133.324 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.580-269.846-132.405 1.00 0.00 H new ATOM 0 H4' C A 12 -169.841-268.640-132.475 1.00 0.00 H new ATOM 0 H3' C A 12 -168.077-268.963-130.079 1.00 0.00 H new ATOM 0 H2' C A 12 -169.736-268.199-128.530 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.262-266.521-130.485 1.00 0.00 H new ATOM 0 H1' C A 12 -172.048-269.190-129.734 1.00 0.00 H new ATOM 0 H41 C A 12 -169.331-273.720-125.656 1.00 0.00 H new ATOM 0 H42 C A 12 -170.411-272.754-124.645 1.00 0.00 H new ATOM 0 H5 C A 12 -168.945-273.228-127.988 1.00 0.00 H new ATOM 0 H6 C A 12 -169.445-271.709-129.838 1.00 0.00 H new ATOM 66 P U A 13 -167.375-266.331-130.135 1.00 0.00 P ATOM 67 OP1 U A 13 -167.424-264.931-130.620 1.00 0.00 O ATOM 68 OP2 U A 13 -166.087-267.062-130.145 1.00 0.00 O ATOM 69 O5' U A 13 -167.965-266.376-128.618 1.00 0.00 O ATOM 70 C5' U A 13 -168.862-265.365-128.118 1.00 0.00 C ATOM 71 C4' U A 13 -169.221-265.587-126.624 1.00 0.00 C ATOM 72 O4' U A 13 -169.707-266.930-126.406 1.00 0.00 O ATOM 73 C3' U A 13 -168.036-265.377-125.666 1.00 0.00 C ATOM 74 O3' U A 13 -168.045-264.048-125.107 1.00 0.00 O ATOM 75 C2' U A 13 -168.229-266.419-124.581 1.00 0.00 C ATOM 76 O2' U A 13 -168.834-265.838-123.423 1.00 0.00 O ATOM 77 C1' U A 13 -169.162-267.471-125.173 1.00 0.00 C ATOM 78 N1 U A 13 -168.433-268.768-125.422 1.00 0.00 N ATOM 79 C2 U A 13 -168.560-269.787-124.476 1.00 0.00 C ATOM 80 O2 U A 13 -169.220-269.655-123.446 1.00 0.00 O ATOM 81 N3 U A 13 -167.881-270.962-124.748 1.00 0.00 N ATOM 82 C4 U A 13 -167.097-271.221-125.857 1.00 0.00 C ATOM 83 O4 U A 13 -166.546-272.311-125.991 1.00 0.00 O ATOM 84 C5 U A 13 -167.009-270.122-126.789 1.00 0.00 C ATOM 85 C6 U A 13 -167.659-268.950-126.556 1.00 0.00 C ATOM 0 H5' U A 13 -169.775-265.365-128.713 1.00 0.00 H new ATOM 0 H5'' U A 13 -168.404-264.383-128.238 1.00 0.00 H new ATOM 0 H4' U A 13 -169.985-264.840-126.407 1.00 0.00 H new ATOM 0 H3' U A 13 -167.078-265.481-126.175 1.00 0.00 H new ATOM 0 H2' U A 13 -167.274-266.844-124.272 1.00 0.00 H new ATOM 0 HO2' U A 13 -169.015-264.889-123.589 1.00 0.00 H new ATOM 0 H1' U A 13 -169.967-267.697-124.473 1.00 0.00 H new ATOM 0 H3 U A 13 -167.968-271.712-124.062 1.00 0.00 H new ATOM 0 H5 U A 13 -166.417-270.232-127.686 1.00 0.00 H new ATOM 0 H6 U A 13 -167.570-268.145-127.270 1.00 0.00 H new ATOM 96 P G A 14 -166.697-263.349-124.537 1.00 0.00 P ATOM 97 OP1 G A 14 -167.082-262.092-123.856 1.00 0.00 O ATOM 98 OP2 G A 14 -165.702-263.314-125.631 1.00 0.00 O ATOM 99 O5' G A 14 -166.175-264.398-123.416 1.00 0.00 O ATOM 100 C5' G A 14 -166.810-264.508-122.123 1.00 0.00 C ATOM 101 C4' G A 14 -166.387-265.794-121.370 1.00 0.00 C ATOM 102 O4' G A 14 -166.290-266.895-122.297 1.00 0.00 O ATOM 103 C3' G A 14 -165.040-265.675-120.631 1.00 0.00 C ATOM 104 O3' G A 14 -165.261-265.769-119.206 1.00 0.00 O ATOM 105 C2' G A 14 -164.185-266.832-121.127 1.00 0.00 C ATOM 106 O2' G A 14 -163.845-267.714-120.050 1.00 0.00 O ATOM 107 C1' G A 14 -165.018-267.569-122.173 1.00 0.00 C ATOM 108 N9 G A 14 -164.316-267.617-123.487 1.00 0.00 N ATOM 109 C8 G A 14 -164.299-266.704-124.496 1.00 0.00 C ATOM 110 N7 G A 14 -163.594-266.979-125.541 1.00 0.00 N ATOM 111 C5 G A 14 -163.062-268.229-125.212 1.00 0.00 C ATOM 112 C6 G A 14 -162.194-269.070-125.958 1.00 0.00 C ATOM 113 O6 G A 14 -161.719-268.875-127.075 1.00 0.00 O ATOM 114 N1 G A 14 -161.898-270.240-125.270 1.00 0.00 N ATOM 115 C2 G A 14 -162.379-270.566-124.010 1.00 0.00 C ATOM 116 N2 G A 14 -161.988-271.740-123.502 1.00 0.00 N ATOM 117 N3 G A 14 -163.196-269.777-123.304 1.00 0.00 N ATOM 118 C4 G A 14 -163.496-268.631-123.958 1.00 0.00 C ATOM 0 H5' G A 14 -167.893-264.503-122.250 1.00 0.00 H new ATOM 0 H5'' G A 14 -166.556-263.636-121.520 1.00 0.00 H new ATOM 0 H4' G A 14 -167.160-265.961-120.619 1.00 0.00 H new ATOM 0 H3' G A 14 -164.548-264.721-120.822 1.00 0.00 H new ATOM 0 H2' G A 14 -163.248-266.468-121.549 1.00 0.00 H new ATOM 0 HO2' G A 14 -163.297-268.451-120.391 1.00 0.00 H new ATOM 0 H1' G A 14 -165.171-268.600-121.855 1.00 0.00 H new ATOM 0 H8 G A 14 -164.856-265.782-124.425 1.00 0.00 H new ATOM 0 H1 G A 14 -161.280-270.911-125.726 1.00 0.00 H new ATOM 0 H21 G A 14 -162.312-272.030-122.579 1.00 0.00 H new ATOM 0 H22 G A 14 -161.366-272.346-124.038 1.00 0.00 H new ATOM 130 P U A 15 -164.098-265.456-118.120 1.00 0.00 P ATOM 131 OP1 U A 15 -164.499-264.253-117.359 1.00 0.00 O ATOM 132 OP2 U A 15 -162.783-265.486-118.804 1.00 0.00 O ATOM 133 O5' U A 15 -164.200-266.735-117.124 1.00 0.00 O ATOM 134 C5' U A 15 -163.182-267.757-117.085 1.00 0.00 C ATOM 135 C4' U A 15 -163.525-268.873-116.072 1.00 0.00 C ATOM 136 O4' U A 15 -162.445-269.826-116.004 1.00 0.00 O ATOM 137 C3' U A 15 -163.777-268.336-114.646 1.00 0.00 C ATOM 138 O3' U A 15 -165.126-268.624-114.209 1.00 0.00 O ATOM 139 C2' U A 15 -162.777-269.051-113.752 1.00 0.00 C ATOM 140 O2' U A 15 -163.435-269.678-112.643 1.00 0.00 O ATOM 141 C1' U A 15 -162.093-270.099-114.629 1.00 0.00 C ATOM 142 N1 U A 15 -160.598-270.101-114.435 1.00 0.00 N ATOM 143 C2 U A 15 -160.068-270.885-113.403 1.00 0.00 C ATOM 144 O2 U A 15 -160.775-271.566-112.658 1.00 0.00 O ATOM 145 N3 U A 15 -158.693-270.856-113.259 1.00 0.00 N ATOM 146 C4 U A 15 -157.801-270.135-114.029 1.00 0.00 C ATOM 147 O4 U A 15 -156.595-270.191-113.803 1.00 0.00 O ATOM 148 C5 U A 15 -158.418-269.351-115.072 1.00 0.00 C ATOM 149 C6 U A 15 -159.768-269.352-115.247 1.00 0.00 C ATOM 0 H5' U A 15 -162.226-267.307-116.819 1.00 0.00 H new ATOM 0 H5'' U A 15 -163.065-268.191-118.078 1.00 0.00 H new ATOM 0 H4' U A 15 -164.443-269.338-116.430 1.00 0.00 H new ATOM 0 H3' U A 15 -163.659-267.253-114.611 1.00 0.00 H new ATOM 0 H2' U A 15 -162.056-268.348-113.334 1.00 0.00 H new ATOM 0 HO2' U A 15 -164.404-269.562-112.729 1.00 0.00 H new ATOM 0 H1' U A 15 -162.435-271.094-114.346 1.00 0.00 H new ATOM 0 H3 U A 15 -158.298-271.424-112.509 1.00 0.00 H new ATOM 0 H5 U A 15 -157.798-268.754-115.724 1.00 0.00 H new ATOM 0 H6 U A 15 -160.199-268.755-116.037 1.00 0.00 H new ATOM 160 P U A 16 -166.418-267.947-114.910 1.00 0.00 P ATOM 161 OP1 U A 16 -166.778-268.783-116.078 1.00 0.00 O ATOM 162 OP2 U A 16 -166.143-266.504-115.093 1.00 0.00 O ATOM 163 O5' U A 16 -167.569-268.102-113.774 1.00 0.00 O ATOM 164 C5' U A 16 -168.879-268.634-114.065 1.00 0.00 C ATOM 165 C4' U A 16 -169.699-267.683-114.977 1.00 0.00 C ATOM 166 O4' U A 16 -169.085-267.563-116.283 1.00 0.00 O ATOM 167 C3' U A 16 -171.157-268.129-115.198 1.00 0.00 C ATOM 168 O3' U A 16 -172.095-267.367-114.415 1.00 0.00 O ATOM 169 C2' U A 16 -171.420-267.935-116.671 1.00 0.00 C ATOM 170 O2' U A 16 -172.288-266.817-116.875 1.00 0.00 O ATOM 171 C1' U A 16 -170.080-267.659-117.333 1.00 0.00 C ATOM 172 N1 U A 16 -169.729-268.736-118.341 1.00 0.00 N ATOM 173 C2 U A 16 -169.908-268.459-119.702 1.00 0.00 C ATOM 174 O2 U A 16 -170.459-267.435-120.102 1.00 0.00 O ATOM 175 N3 U A 16 -169.504-269.443-120.587 1.00 0.00 N ATOM 176 C4 U A 16 -168.956-270.667-120.262 1.00 0.00 C ATOM 177 O4 U A 16 -168.631-271.460-121.142 1.00 0.00 O ATOM 178 C5 U A 16 -168.815-270.890-118.845 1.00 0.00 C ATOM 179 C6 U A 16 -169.198-269.947-117.943 1.00 0.00 C ATOM 0 H5' U A 16 -169.419-268.799-113.133 1.00 0.00 H new ATOM 0 H5'' U A 16 -168.777-269.605-114.550 1.00 0.00 H new ATOM 0 H4' U A 16 -169.706-266.731-114.445 1.00 0.00 H new ATOM 0 H3' U A 16 -171.289-269.164-114.882 1.00 0.00 H new ATOM 0 H2' U A 16 -171.896-268.820-117.093 1.00 0.00 H new ATOM 0 HO2' U A 16 -172.765-266.924-117.724 1.00 0.00 H new ATOM 0 H1' U A 16 -170.121-266.725-117.893 1.00 0.00 H new ATOM 0 H3 U A 16 -169.623-269.243-121.580 1.00 0.00 H new ATOM 0 H5 U A 16 -168.398-271.822-118.493 1.00 0.00 H new ATOM 0 H6 U A 16 -169.084-270.150-116.888 1.00 0.00 H new ATOM 190 P G A 17 -173.628-267.879-114.214 1.00 0.00 P ATOM 191 OP1 G A 17 -174.393-266.784-113.573 1.00 0.00 O ATOM 192 OP2 G A 17 -173.581-269.210-113.570 1.00 0.00 O ATOM 193 O5' G A 17 -174.174-268.079-115.741 1.00 0.00 O ATOM 194 C5' G A 17 -175.271-267.295-116.269 1.00 0.00 C ATOM 195 C4' G A 17 -175.213-267.105-117.818 1.00 0.00 C ATOM 196 O4' G A 17 -173.940-267.502-118.372 1.00 0.00 O ATOM 197 C3' G A 17 -176.255-267.909-118.612 1.00 0.00 C ATOM 198 O3' G A 17 -177.486-267.171-118.750 1.00 0.00 O ATOM 199 C2' G A 17 -175.600-268.145-119.969 1.00 0.00 C ATOM 200 O2' G A 17 -176.159-267.282-120.966 1.00 0.00 O ATOM 201 C1' G A 17 -174.111-267.835-119.775 1.00 0.00 C ATOM 202 N9 G A 17 -173.269-268.993-120.197 1.00 0.00 N ATOM 203 C8 G A 17 -172.705-270.002-119.476 1.00 0.00 C ATOM 204 N7 G A 17 -172.058-270.911-120.121 1.00 0.00 N ATOM 205 C5 G A 17 -172.199-270.483-121.440 1.00 0.00 C ATOM 206 C6 G A 17 -171.704-271.056-122.638 1.00 0.00 C ATOM 207 O6 G A 17 -171.011-272.062-122.775 1.00 0.00 O ATOM 208 N1 G A 17 -172.068-270.310-123.745 1.00 0.00 N ATOM 209 C2 G A 17 -172.820-269.148-123.712 1.00 0.00 C ATOM 210 N2 G A 17 -173.092-268.573-124.880 1.00 0.00 N ATOM 211 N3 G A 17 -173.283-268.604-122.589 1.00 0.00 N ATOM 212 C4 G A 17 -172.939-269.315-121.496 1.00 0.00 C ATOM 0 H5' G A 17 -175.270-266.316-115.791 1.00 0.00 H new ATOM 0 H5'' G A 17 -176.212-267.778-116.005 1.00 0.00 H new ATOM 0 H4' G A 17 -175.406-266.038-117.924 1.00 0.00 H new ATOM 0 H3' G A 17 -176.524-268.841-118.115 1.00 0.00 H new ATOM 0 H2' G A 17 -175.761-269.168-120.310 1.00 0.00 H new ATOM 0 HO2' G A 17 -175.723-267.451-121.827 1.00 0.00 H new ATOM 0 H1' G A 17 -173.788-267.000-120.396 1.00 0.00 H new ATOM 0 H8 G A 17 -172.797-270.039-118.401 1.00 0.00 H new ATOM 0 H1 G A 17 -171.758-270.643-124.658 1.00 0.00 H new ATOM 0 H21 G A 17 -173.643-267.715-124.910 1.00 0.00 H new ATOM 0 H22 G A 17 -172.750-268.990-125.746 1.00 0.00 H new ATOM 224 P U A 18 -178.899-267.915-119.031 1.00 0.00 P ATOM 225 OP1 U A 18 -179.982-266.918-118.870 1.00 0.00 O ATOM 226 OP2 U A 18 -178.932-269.165-118.239 1.00 0.00 O ATOM 227 O5' U A 18 -178.800-268.313-120.598 1.00 0.00 O ATOM 228 C5' U A 18 -178.978-267.335-121.639 1.00 0.00 C ATOM 229 C4' U A 18 -178.973-267.985-123.043 1.00 0.00 C ATOM 230 O4' U A 18 -177.708-268.627-123.302 1.00 0.00 O ATOM 231 C3' U A 18 -180.072-269.041-123.219 1.00 0.00 C ATOM 232 O3' U A 18 -181.153-268.514-123.997 1.00 0.00 O ATOM 233 C2' U A 18 -179.412-270.212-123.930 1.00 0.00 C ATOM 234 O2' U A 18 -179.920-270.349-125.262 1.00 0.00 O ATOM 235 C1' U A 18 -177.911-269.898-123.963 1.00 0.00 C ATOM 236 N1 U A 18 -177.085-270.979-123.309 1.00 0.00 N ATOM 237 C2 U A 18 -176.293-271.793-124.127 1.00 0.00 C ATOM 238 O2 U A 18 -176.258-271.672-125.357 1.00 0.00 O ATOM 239 N3 U A 18 -175.536-272.754-123.484 1.00 0.00 N ATOM 240 C4 U A 18 -175.485-272.986-122.125 1.00 0.00 C ATOM 241 O4 U A 18 -174.769-273.878-121.676 1.00 0.00 O ATOM 242 C5 U A 18 -176.325-272.113-121.341 1.00 0.00 C ATOM 243 C6 U A 18 -177.087-271.155-121.935 1.00 0.00 C ATOM 0 H5' U A 18 -178.183-266.592-121.579 1.00 0.00 H new ATOM 0 H5'' U A 18 -179.920-266.808-121.486 1.00 0.00 H new ATOM 0 H4' U A 18 -179.153-267.170-123.744 1.00 0.00 H new ATOM 0 H3' U A 18 -180.495-269.347-122.262 1.00 0.00 H new ATOM 0 H2' U A 18 -179.615-271.150-123.413 1.00 0.00 H new ATOM 0 HO2' U A 18 -180.575-269.641-125.437 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.859-269.189-124.075 1.00 0.00 H new ATOM 0 H1' U A 18 -177.580-269.850-125.000 1.00 0.00 H new ATOM 0 H3 U A 18 -174.957-273.352-124.073 1.00 0.00 H new ATOM 0 H5 U A 18 -176.349-272.222-120.267 1.00 0.00 H new ATOM 0 H6 U A 18 -177.707-270.518-121.322 1.00 0.00 H new TER 254 U A 18