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= 0.315 USER MOD Single : A 12 C O2' : rot -7:sc= -1.54! USER MOD Single : A 13 U O2' : rot 7:sc= -2.44! USER MOD Single : A 14 G O2' : rot 23:sc= -0.378 USER MOD Single : A 15 U O2' : rot 13:sc= 0.304 USER MOD Single : A 16 U O2' : rot -155:sc= 0.444 USER MOD Single : A 17 G O2' : rot 180:sc= -0.565 USER MOD Single : A 18 U O2' : rot 2:sc= 0.428 USER MOD Single : A 18 U O3' : rot -179:sc= 0.322 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -167.431-276.731-128.798 1.00 0.00 P ATOM 2 OP1 G A 11 -166.304-275.774-128.806 1.00 0.00 O ATOM 3 OP2 G A 11 -168.080-277.098-127.520 1.00 0.00 O ATOM 4 O5' G A 11 -168.570-276.177-129.802 1.00 0.00 O ATOM 5 C5' G A 11 -168.543-276.484-131.211 1.00 0.00 C ATOM 6 C4' G A 11 -169.726-275.851-131.968 1.00 0.00 C ATOM 7 O4' G A 11 -170.976-276.446-131.544 1.00 0.00 O ATOM 8 C3' G A 11 -169.835-274.338-131.737 1.00 0.00 C ATOM 9 O3' G A 11 -169.289-273.595-132.847 1.00 0.00 O ATOM 10 C2' G A 11 -171.317-274.077-131.578 1.00 0.00 C ATOM 11 O2' G A 11 -171.893-273.662-132.822 1.00 0.00 O ATOM 12 C1' G A 11 -171.911-275.415-131.137 1.00 0.00 C ATOM 13 N9 G A 11 -172.124-275.459-129.655 1.00 0.00 N ATOM 14 C8 G A 11 -171.459-276.169-128.701 1.00 0.00 C ATOM 15 N7 G A 11 -171.802-275.990-127.470 1.00 0.00 N ATOM 16 C5 G A 11 -172.825-275.048-127.588 1.00 0.00 C ATOM 17 C6 G A 11 -173.618-274.433-126.580 1.00 0.00 C ATOM 18 O6 G A 11 -173.567-274.597-125.360 1.00 0.00 O ATOM 19 N1 G A 11 -174.534-273.542-127.122 1.00 0.00 N ATOM 20 C2 G A 11 -174.678-273.270-128.470 1.00 0.00 C ATOM 21 N2 G A 11 -175.620-272.381-128.799 1.00 0.00 N ATOM 22 N3 G A 11 -173.937-273.842-129.424 1.00 0.00 N ATOM 23 C4 G A 11 -173.035-274.716-128.919 1.00 0.00 C ATOM 0 H5' G A 11 -168.565-277.565-131.346 1.00 0.00 H new ATOM 0 H5'' G A 11 -167.607-276.128-131.641 1.00 0.00 H new ATOM 0 H4' G A 11 -169.538-276.037-133.025 1.00 0.00 H new ATOM 0 H3' G A 11 -169.267-274.018-130.864 1.00 0.00 H new ATOM 0 H2' G A 11 -171.515-273.282-130.859 1.00 0.00 H new ATOM 0 HO2' G A 11 -171.180-273.489-133.471 1.00 0.00 H new ATOM 0 H1' G A 11 -172.888-275.563-131.598 1.00 0.00 H new ATOM 0 H8 G A 11 -170.671-276.859-128.966 1.00 0.00 H new ATOM 0 H1 G A 11 -175.149-273.049-126.475 1.00 0.00 H new ATOM 0 H21 G A 11 -175.773-272.139-129.778 1.00 0.00 H new ATOM 0 H22 G A 11 -176.186-271.944-128.071 1.00 0.00 H new ATOM 35 P C A 12 -168.022-272.598-132.668 1.00 0.00 P ATOM 36 OP1 C A 12 -167.564-272.195-134.019 1.00 0.00 O ATOM 37 OP2 C A 12 -167.066-273.226-131.729 1.00 0.00 O ATOM 38 O5' C A 12 -168.680-271.309-131.931 1.00 0.00 O ATOM 39 C5' C A 12 -168.810-270.037-132.596 1.00 0.00 C ATOM 40 C4' C A 12 -169.699-269.053-131.791 1.00 0.00 C ATOM 41 O4' C A 12 -170.823-269.746-131.197 1.00 0.00 O ATOM 42 C3' C A 12 -168.963-268.342-130.642 1.00 0.00 C ATOM 43 O3' C A 12 -168.430-267.068-131.049 1.00 0.00 O ATOM 44 C2' C A 12 -170.021-268.163-129.580 1.00 0.00 C ATOM 45 O2' C A 12 -170.644-266.878-129.698 1.00 0.00 O ATOM 46 C1' C A 12 -171.041-269.274-129.839 1.00 0.00 C ATOM 47 N1 C A 12 -170.871-270.378-128.826 1.00 0.00 N ATOM 48 C2 C A 12 -171.448-270.203-127.562 1.00 0.00 C ATOM 49 O2 C A 12 -172.166-269.228-127.339 1.00 0.00 O ATOM 50 N3 C A 12 -171.199-271.129-126.599 1.00 0.00 N ATOM 51 C4 C A 12 -170.426-272.193-126.841 1.00 0.00 C ATOM 52 N4 C A 12 -170.165-273.045-125.847 1.00 0.00 N ATOM 53 C5 C A 12 -169.841-272.400-128.130 1.00 0.00 C ATOM 54 C6 C A 12 -170.085-271.478-129.090 1.00 0.00 C ATOM 0 H5' C A 12 -169.239-270.187-133.587 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.822-269.600-132.740 1.00 0.00 H new ATOM 0 H4' C A 12 -170.014-268.308-132.522 1.00 0.00 H new ATOM 0 H3' C A 12 -168.104-268.917-130.296 1.00 0.00 H new ATOM 0 H2' C A 12 -169.600-268.218-128.576 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.175-266.348-130.375 1.00 0.00 H new ATOM 0 H1' C A 12 -172.063-268.910-129.737 1.00 0.00 H new ATOM 0 H41 C A 12 -169.577-273.861-126.016 1.00 0.00 H new ATOM 0 H42 C A 12 -170.554-272.880-124.918 1.00 0.00 H new ATOM 0 H5 C A 12 -169.225-273.264-128.330 1.00 0.00 H new ATOM 0 H6 C A 12 -169.659-271.606-130.074 1.00 0.00 H new ATOM 66 P U A 13 -167.250-266.339-130.207 1.00 0.00 P ATOM 67 OP1 U A 13 -167.167-264.930-130.658 1.00 0.00 O ATOM 68 OP2 U A 13 -166.047-267.199-130.272 1.00 0.00 O ATOM 69 O5' U A 13 -167.800-266.362-128.677 1.00 0.00 O ATOM 70 C5' U A 13 -168.660-265.326-128.161 1.00 0.00 C ATOM 71 C4' U A 13 -168.926-265.491-126.641 1.00 0.00 C ATOM 72 O4' U A 13 -169.504-266.783-126.355 1.00 0.00 O ATOM 73 C3' U A 13 -167.658-265.366-125.785 1.00 0.00 C ATOM 74 O3' U A 13 -167.519-264.032-125.252 1.00 0.00 O ATOM 75 C2' U A 13 -167.839-266.377-124.665 1.00 0.00 C ATOM 76 O2' U A 13 -168.218-265.726-123.448 1.00 0.00 O ATOM 77 C1' U A 13 -168.957-267.317-125.120 1.00 0.00 C ATOM 78 N1 U A 13 -168.440-268.721-125.309 1.00 0.00 N ATOM 79 C2 U A 13 -168.707-269.659-124.311 1.00 0.00 C ATOM 80 O2 U A 13 -169.336-269.377-123.291 1.00 0.00 O ATOM 81 N3 U A 13 -168.209-270.933-124.518 1.00 0.00 N ATOM 82 C4 U A 13 -167.476-271.362-125.609 1.00 0.00 C ATOM 83 O4 U A 13 -167.088-272.526-125.682 1.00 0.00 O ATOM 84 C5 U A 13 -167.236-270.340-126.600 1.00 0.00 C ATOM 85 C6 U A 13 -167.710-269.076-126.431 1.00 0.00 C ATOM 0 H5' U A 13 -169.608-265.342-128.698 1.00 0.00 H new ATOM 0 H5'' U A 13 -168.205-264.353-128.345 1.00 0.00 H new ATOM 0 H4' U A 13 -169.610-264.682-126.385 1.00 0.00 H new ATOM 0 H3' U A 13 -166.756-265.555-126.368 1.00 0.00 H new ATOM 0 H2' U A 13 -166.910-266.913-124.470 1.00 0.00 H new ATOM 0 HO2' U A 13 -168.393-264.778-123.625 1.00 0.00 H new ATOM 0 H1' U A 13 -169.737-267.374-124.361 1.00 0.00 H new ATOM 0 H3 U A 13 -168.402-271.625-123.794 1.00 0.00 H new ATOM 0 H5 U A 13 -166.672-270.582-127.489 1.00 0.00 H new ATOM 0 H6 U A 13 -167.512-268.333-127.189 1.00 0.00 H new ATOM 96 P G A 14 -166.076-263.418-124.836 1.00 0.00 P ATOM 97 OP1 G A 14 -166.310-262.231-123.982 1.00 0.00 O ATOM 98 OP2 G A 14 -165.264-263.285-126.066 1.00 0.00 O ATOM 99 O5' G A 14 -165.413-264.585-123.924 1.00 0.00 O ATOM 100 C5' G A 14 -165.730-264.737-122.521 1.00 0.00 C ATOM 101 C4' G A 14 -165.105-266.026-121.916 1.00 0.00 C ATOM 102 O4' G A 14 -164.963-267.032-122.941 1.00 0.00 O ATOM 103 C3' G A 14 -163.723-265.815-121.262 1.00 0.00 C ATOM 104 O3' G A 14 -163.803-266.124-119.855 1.00 0.00 O ATOM 105 C2' G A 14 -162.773-266.768-121.970 1.00 0.00 C ATOM 106 O2' G A 14 -162.178-267.683-121.044 1.00 0.00 O ATOM 107 C1' G A 14 -163.606-267.528-123.001 1.00 0.00 C ATOM 108 N9 G A 14 -163.046-267.381-124.379 1.00 0.00 N ATOM 109 C8 G A 14 -163.528-266.687-125.446 1.00 0.00 C ATOM 110 N7 G A 14 -162.842-266.710-126.538 1.00 0.00 N ATOM 111 C5 G A 14 -161.758-267.517-126.181 1.00 0.00 C ATOM 112 C6 G A 14 -160.639-267.927-126.955 1.00 0.00 C ATOM 113 O6 G A 14 -160.380-267.655-128.124 1.00 0.00 O ATOM 114 N1 G A 14 -159.777-268.734-126.221 1.00 0.00 N ATOM 115 C2 G A 14 -159.967-269.104-124.897 1.00 0.00 C ATOM 116 N2 G A 14 -159.031-269.887-124.350 1.00 0.00 N ATOM 117 N3 G A 14 -161.019-268.720-124.167 1.00 0.00 N ATOM 118 C4 G A 14 -161.871-267.933-124.864 1.00 0.00 C ATOM 0 H5' G A 14 -166.812-264.766-122.396 1.00 0.00 H new ATOM 0 H5'' G A 14 -165.369-263.867-121.972 1.00 0.00 H new ATOM 0 H4' G A 14 -165.793-266.338-121.131 1.00 0.00 H new ATOM 0 H3' G A 14 -163.379-264.785-121.352 1.00 0.00 H new ATOM 0 H2' G A 14 -161.959-266.218-122.442 1.00 0.00 H new ATOM 0 HO2' G A 14 -162.748-267.763-120.251 1.00 0.00 H new ATOM 0 H1' G A 14 -163.585-268.593-122.768 1.00 0.00 H new ATOM 0 H8 G A 14 -164.454-266.135-125.380 1.00 0.00 H new ATOM 0 H1 G A 14 -158.941-269.081-126.692 1.00 0.00 H new ATOM 0 H21 G A 14 -159.121-270.188-123.380 1.00 0.00 H new ATOM 0 H22 G A 14 -158.227-270.183-124.903 1.00 0.00 H new ATOM 130 P U A 15 -162.662-265.670-118.802 1.00 0.00 P ATOM 131 OP1 U A 15 -162.207-264.307-119.162 1.00 0.00 O ATOM 132 OP2 U A 15 -161.676-266.768-118.679 1.00 0.00 O ATOM 133 O5' U A 15 -163.497-265.573-117.419 1.00 0.00 O ATOM 134 C5' U A 15 -162.901-265.872-116.143 1.00 0.00 C ATOM 135 C4' U A 15 -163.931-265.732-115.000 1.00 0.00 C ATOM 136 O4' U A 15 -164.365-264.361-114.896 1.00 0.00 O ATOM 137 C3' U A 15 -165.174-266.613-115.208 1.00 0.00 C ATOM 138 O3' U A 15 -165.272-267.592-114.150 1.00 0.00 O ATOM 139 C2' U A 15 -166.367-265.670-115.190 1.00 0.00 C ATOM 140 O2' U A 15 -167.275-266.015-114.138 1.00 0.00 O ATOM 141 C1' U A 15 -165.806-264.266-114.967 1.00 0.00 C ATOM 142 N1 U A 15 -166.233-263.319-116.061 1.00 0.00 N ATOM 143 C2 U A 15 -167.361-262.522-115.840 1.00 0.00 C ATOM 144 O2 U A 15 -168.007-262.563-114.791 1.00 0.00 O ATOM 145 N3 U A 15 -167.721-261.673-116.870 1.00 0.00 N ATOM 146 C4 U A 15 -167.078-261.537-118.087 1.00 0.00 C ATOM 147 O4 U A 15 -167.493-260.743-118.928 1.00 0.00 O ATOM 148 C5 U A 15 -165.923-262.390-118.244 1.00 0.00 C ATOM 149 C6 U A 15 -165.537-263.238-117.253 1.00 0.00 C ATOM 0 H5' U A 15 -162.062-265.200-115.964 1.00 0.00 H new ATOM 0 H5'' U A 15 -162.501-266.886-116.154 1.00 0.00 H new ATOM 0 H4' U A 15 -163.429-266.058-114.089 1.00 0.00 H new ATOM 0 H3' U A 15 -165.127-267.164-116.148 1.00 0.00 H new ATOM 0 H2' U A 15 -166.924-265.732-116.125 1.00 0.00 H new ATOM 0 HO2' U A 15 -166.841-266.644-113.524 1.00 0.00 H new ATOM 0 H1' U A 15 -166.199-263.861-114.034 1.00 0.00 H new ATOM 0 H3 U A 15 -168.543-261.089-116.717 1.00 0.00 H new ATOM 0 H5 U A 15 -165.357-262.354-119.163 1.00 0.00 H new ATOM 0 H6 U A 15 -164.668-263.862-117.400 1.00 0.00 H new ATOM 160 P U A 16 -166.164-268.939-114.294 1.00 0.00 P ATOM 161 OP1 U A 16 -165.487-270.016-113.537 1.00 0.00 O ATOM 162 OP2 U A 16 -166.487-269.145-115.727 1.00 0.00 O ATOM 163 O5' U A 16 -167.524-268.553-113.505 1.00 0.00 O ATOM 164 C5' U A 16 -168.811-269.086-113.877 1.00 0.00 C ATOM 165 C4' U A 16 -169.565-268.113-114.815 1.00 0.00 C ATOM 166 O4' U A 16 -168.909-268.010-116.102 1.00 0.00 O ATOM 167 C3' U A 16 -171.030-268.501-115.077 1.00 0.00 C ATOM 168 O3' U A 16 -171.953-267.710-114.306 1.00 0.00 O ATOM 169 C2' U A 16 -171.250-268.285-116.556 1.00 0.00 C ATOM 170 O2' U A 16 -172.071-267.134-116.771 1.00 0.00 O ATOM 171 C1' U A 16 -169.882-268.057-117.178 1.00 0.00 C ATOM 172 N1 U A 16 -169.555-269.134-118.190 1.00 0.00 N ATOM 173 C2 U A 16 -169.721-268.842-119.549 1.00 0.00 C ATOM 174 O2 U A 16 -170.237-267.798-119.945 1.00 0.00 O ATOM 175 N3 U A 16 -169.349-269.833-120.440 1.00 0.00 N ATOM 176 C4 U A 16 -168.844-271.078-120.119 1.00 0.00 C ATOM 177 O4 U A 16 -168.550-271.881-121.002 1.00 0.00 O ATOM 178 C5 U A 16 -168.715-271.315-118.702 1.00 0.00 C ATOM 179 C6 U A 16 -169.068-270.364-117.796 1.00 0.00 C ATOM 0 H5' U A 16 -169.406-269.268-112.982 1.00 0.00 H new ATOM 0 H5'' U A 16 -168.681-270.047-114.374 1.00 0.00 H new ATOM 0 H4' U A 16 -169.550-267.162-114.283 1.00 0.00 H new ATOM 0 H3' U A 16 -171.211-269.534-114.779 1.00 0.00 H new ATOM 0 H2' U A 16 -171.750-269.146-117.001 1.00 0.00 H new ATOM 0 HO2' U A 16 -172.533-267.218-117.631 1.00 0.00 H new ATOM 0 H1' U A 16 -169.867-267.115-117.726 1.00 0.00 H new ATOM 0 H3 U A 16 -169.459-269.623-121.432 1.00 0.00 H new ATOM 0 H5 U A 16 -168.332-272.263-118.355 1.00 0.00 H new ATOM 0 H6 U A 16 -168.965-270.576-116.742 1.00 0.00 H new ATOM 190 P G A 17 -173.495-268.182-114.114 1.00 0.00 P ATOM 191 OP1 G A 17 -174.244-267.053-113.512 1.00 0.00 O ATOM 192 OP2 G A 17 -173.489-269.498-113.437 1.00 0.00 O ATOM 193 O5' G A 17 -174.019-268.405-115.643 1.00 0.00 O ATOM 194 C5' G A 17 -175.117-267.639-116.189 1.00 0.00 C ATOM 195 C4' G A 17 -175.047-267.463-117.738 1.00 0.00 C ATOM 196 O4' G A 17 -173.766-267.852-118.285 1.00 0.00 O ATOM 197 C3' G A 17 -176.073-268.285-118.531 1.00 0.00 C ATOM 198 O3' G A 17 -177.325-267.580-118.648 1.00 0.00 O ATOM 199 C2' G A 17 -175.419-268.488-119.895 1.00 0.00 C ATOM 200 O2' G A 17 -176.006-267.623-120.875 1.00 0.00 O ATOM 201 C1' G A 17 -173.934-268.147-119.697 1.00 0.00 C ATOM 202 N9 G A 17 -173.067-269.272-120.168 1.00 0.00 N ATOM 203 C8 G A 17 -172.530-270.330-119.498 1.00 0.00 C ATOM 204 N7 G A 17 -171.914-271.228-120.192 1.00 0.00 N ATOM 205 C5 G A 17 -172.041-270.727-121.487 1.00 0.00 C ATOM 206 C6 G A 17 -171.567-271.253-122.720 1.00 0.00 C ATOM 207 O6 G A 17 -170.918-272.277-122.919 1.00 0.00 O ATOM 208 N1 G A 17 -171.907-270.431-123.782 1.00 0.00 N ATOM 209 C2 G A 17 -172.618-269.249-123.680 1.00 0.00 C ATOM 210 N2 G A 17 -172.859-268.594-124.810 1.00 0.00 N ATOM 211 N3 G A 17 -173.062-268.754-122.531 1.00 0.00 N ATOM 212 C4 G A 17 -172.742-269.534-121.480 1.00 0.00 C ATOM 0 H5' G A 17 -175.131-266.655-115.720 1.00 0.00 H new ATOM 0 H5'' G A 17 -176.055-268.129-115.929 1.00 0.00 H new ATOM 0 H4' G A 17 -175.248-266.398-117.852 1.00 0.00 H new ATOM 0 H3' G A 17 -176.315-269.230-118.045 1.00 0.00 H new ATOM 0 H2' G A 17 -175.556-269.508-120.255 1.00 0.00 H new ATOM 0 HO2' G A 17 -175.572-267.768-121.742 1.00 0.00 H new ATOM 0 H1' G A 17 -173.630-267.284-120.289 1.00 0.00 H new ATOM 0 H8 G A 17 -172.616-270.415-118.425 1.00 0.00 H new ATOM 0 H1 G A 17 -171.609-270.721-124.714 1.00 0.00 H new ATOM 0 H21 G A 17 -173.379-267.717-124.790 1.00 0.00 H new ATOM 0 H22 G A 17 -172.524-268.968-125.698 1.00 0.00 H new ATOM 224 P U A 18 -178.737-268.361-118.790 1.00 0.00 P ATOM 225 OP1 U A 18 -179.828-267.379-118.595 1.00 0.00 O ATOM 226 OP2 U A 18 -178.685-269.575-117.942 1.00 0.00 O ATOM 227 O5' U A 18 -178.740-268.829-120.340 1.00 0.00 O ATOM 228 C5' U A 18 -178.996-267.897-121.406 1.00 0.00 C ATOM 229 C4' U A 18 -179.074-268.602-122.781 1.00 0.00 C ATOM 230 O4' U A 18 -177.796-269.166-123.134 1.00 0.00 O ATOM 231 C3' U A 18 -180.108-269.735-122.820 1.00 0.00 C ATOM 232 O3' U A 18 -181.290-269.312-123.512 1.00 0.00 O ATOM 233 C2' U A 18 -179.433-270.885-123.550 1.00 0.00 C ATOM 234 O2' U A 18 -180.053-271.112-124.823 1.00 0.00 O ATOM 235 C1' U A 18 -177.968-270.468-123.740 1.00 0.00 C ATOM 236 N1 U A 18 -176.999-271.463-123.145 1.00 0.00 N ATOM 237 C2 U A 18 -176.188-272.194-124.018 1.00 0.00 C ATOM 238 O2 U A 18 -176.248-272.072-125.247 1.00 0.00 O ATOM 239 N3 U A 18 -175.297-273.074-123.433 1.00 0.00 N ATOM 240 C4 U A 18 -175.132-273.300-122.084 1.00 0.00 C ATOM 241 O4 U A 18 -174.297-274.111-121.689 1.00 0.00 O ATOM 242 C5 U A 18 -176.002-272.515-121.240 1.00 0.00 C ATOM 243 C6 U A 18 -176.894-271.637-121.774 1.00 0.00 C ATOM 0 H5' U A 18 -178.208-267.145-121.428 1.00 0.00 H new ATOM 0 H5'' U A 18 -179.932-267.373-121.213 1.00 0.00 H new ATOM 0 H4' U A 18 -179.376-267.830-123.489 1.00 0.00 H new ATOM 0 H3' U A 18 -180.421-270.031-121.819 1.00 0.00 H new ATOM 0 H2' U A 18 -179.516-271.812-122.984 1.00 0.00 H new ATOM 0 HO2' U A 18 -180.770-270.457-124.959 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.945-270.041-123.516 1.00 0.00 H new ATOM 0 H1' U A 18 -177.747-270.434-124.807 1.00 0.00 H new ATOM 0 H3 U A 18 -174.701-273.610-124.064 1.00 0.00 H new ATOM 0 H5 U A 18 -175.944-272.627-120.167 1.00 0.00 H new ATOM 0 H6 U A 18 -177.532-271.065-121.117 1.00 0.00 H new TER 254 U A 18