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 -22:sc= 0.337 USER MOD Single : A 12 C O2' : rot -10:sc= 0.193 USER MOD Single : A 13 U O2' : rot 12:sc= -2.89! USER MOD Single : A 14 G O2' : rot -80:sc= -0.64 USER MOD Single : A 15 U O2' : rot -12:sc= 0.444 USER MOD Single : A 16 U O2' : rot -153:sc= 0.367 USER MOD Single : A 17 G O2' : rot 180:sc= -1.24 USER MOD Single : A 18 U O2' : rot -1:sc= 0.447 USER MOD Single : A 18 U O3' : rot -178:sc= 0.308 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -167.464-276.797-128.289 1.00 0.00 P ATOM 2 OP1 G A 11 -167.863-278.174-127.919 1.00 0.00 O ATOM 3 OP2 G A 11 -166.086-276.529-128.759 1.00 0.00 O ATOM 4 O5' G A 11 -168.494-276.256-129.410 1.00 0.00 O ATOM 5 C5' G A 11 -168.370-276.641-130.796 1.00 0.00 C ATOM 6 C4' G A 11 -169.499-276.060-131.669 1.00 0.00 C ATOM 7 O4' G A 11 -170.768-276.654-131.306 1.00 0.00 O ATOM 8 C3' G A 11 -169.639-274.538-131.521 1.00 0.00 C ATOM 9 O3' G A 11 -169.065-273.846-132.651 1.00 0.00 O ATOM 10 C2' G A 11 -171.129-274.291-131.429 1.00 0.00 C ATOM 11 O2' G A 11 -171.659-273.912-132.706 1.00 0.00 O ATOM 12 C1' G A 11 -171.733-275.624-130.980 1.00 0.00 C ATOM 13 N9 G A 11 -172.034-275.634-129.512 1.00 0.00 N ATOM 14 C8 G A 11 -171.472-276.375-128.515 1.00 0.00 C ATOM 15 N7 G A 11 -171.884-276.170-127.309 1.00 0.00 N ATOM 16 C5 G A 11 -172.844-275.173-127.495 1.00 0.00 C ATOM 17 C6 G A 11 -173.664-274.510-126.541 1.00 0.00 C ATOM 18 O6 G A 11 -173.702-274.669-125.321 1.00 0.00 O ATOM 19 N1 G A 11 -174.492-273.572-127.143 1.00 0.00 N ATOM 20 C2 G A 11 -174.534-273.300-128.498 1.00 0.00 C ATOM 21 N2 G A 11 -175.401-272.360-128.888 1.00 0.00 N ATOM 22 N3 G A 11 -173.767-273.919-129.402 1.00 0.00 N ATOM 23 C4 G A 11 -172.949-274.838-128.837 1.00 0.00 C ATOM 0 H5' G A 11 -168.379-277.728-130.871 1.00 0.00 H new ATOM 0 H5'' G A 11 -167.407-276.303-131.180 1.00 0.00 H new ATOM 0 H4' G A 11 -169.233-276.290-132.701 1.00 0.00 H new ATOM 0 H3' G A 11 -169.108-274.165-130.645 1.00 0.00 H new ATOM 0 H2' G A 11 -171.361-273.482-130.737 1.00 0.00 H new ATOM 0 HO2' G A 11 -170.937-273.562-133.269 1.00 0.00 H new ATOM 0 H1' G A 11 -172.682-275.793-131.489 1.00 0.00 H new ATOM 0 H8 G A 11 -170.708-277.108-128.727 1.00 0.00 H new ATOM 0 H1 G A 11 -175.119-273.042-126.538 1.00 0.00 H new ATOM 0 H21 G A 11 -175.478-272.115-129.875 1.00 0.00 H new ATOM 0 H22 G A 11 -175.986-271.888-128.198 1.00 0.00 H new ATOM 35 P C A 12 -167.859-272.774-132.476 1.00 0.00 P ATOM 36 OP1 C A 12 -167.369-272.415-133.828 1.00 0.00 O ATOM 37 OP2 C A 12 -166.910-273.305-131.472 1.00 0.00 O ATOM 38 O5' C A 12 -168.608-271.486-131.829 1.00 0.00 O ATOM 39 C5' C A 12 -168.647-270.209-132.499 1.00 0.00 C ATOM 40 C4' C A 12 -169.621-269.222-131.798 1.00 0.00 C ATOM 41 O4' C A 12 -170.752-269.932-131.238 1.00 0.00 O ATOM 42 C3' C A 12 -168.987-268.421-130.643 1.00 0.00 C ATOM 43 O3' C A 12 -168.502-267.138-131.082 1.00 0.00 O ATOM 44 C2' C A 12 -170.109-268.254-129.649 1.00 0.00 C ATOM 45 O2' C A 12 -170.795-267.014-129.862 1.00 0.00 O ATOM 46 C1' C A 12 -171.049-269.432-129.906 1.00 0.00 C ATOM 47 N1 C A 12 -170.851-270.494-128.854 1.00 0.00 N ATOM 48 C2 C A 12 -171.472-270.311-127.612 1.00 0.00 C ATOM 49 O2 C A 12 -172.248-269.372-127.441 1.00 0.00 O ATOM 50 N3 C A 12 -171.201-271.191-126.612 1.00 0.00 N ATOM 51 C4 C A 12 -170.362-272.217-126.798 1.00 0.00 C ATOM 52 N4 C A 12 -170.088-273.027-125.771 1.00 0.00 N ATOM 53 C5 C A 12 -169.731-272.431-128.061 1.00 0.00 C ATOM 54 C6 C A 12 -169.999-271.556-129.059 1.00 0.00 C ATOM 0 H5' C A 12 -168.955-270.351-133.535 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.646-269.779-132.521 1.00 0.00 H new ATOM 0 H4' C A 12 -169.916-268.526-132.584 1.00 0.00 H new ATOM 0 H3' C A 12 -168.120-268.932-130.225 1.00 0.00 H new ATOM 0 H2' C A 12 -169.741-268.237-128.623 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.293-266.468-130.503 1.00 0.00 H new ATOM 0 H1' C A 12 -172.094-269.127-129.850 1.00 0.00 H new ATOM 0 H41 C A 12 -169.450-273.813-125.897 1.00 0.00 H new ATOM 0 H42 C A 12 -170.516-272.859-124.861 1.00 0.00 H new ATOM 0 H5 C A 12 -169.061-273.264-128.215 1.00 0.00 H new ATOM 0 H6 C A 12 -169.539-271.693-130.027 1.00 0.00 H new ATOM 66 P U A 13 -167.403-266.307-130.221 1.00 0.00 P ATOM 67 OP1 U A 13 -167.432-264.900-130.679 1.00 0.00 O ATOM 68 OP2 U A 13 -166.130-267.061-130.263 1.00 0.00 O ATOM 69 O5' U A 13 -167.973-266.370-128.696 1.00 0.00 O ATOM 70 C5' U A 13 -168.753-265.300-128.127 1.00 0.00 C ATOM 71 C4' U A 13 -169.147-265.581-126.650 1.00 0.00 C ATOM 72 O4' U A 13 -169.627-266.933-126.498 1.00 0.00 O ATOM 73 C3' U A 13 -167.992-265.392-125.649 1.00 0.00 C ATOM 74 O3' U A 13 -168.082-264.105-125.001 1.00 0.00 O ATOM 75 C2' U A 13 -168.154-266.517-124.639 1.00 0.00 C ATOM 76 O2' U A 13 -168.681-266.020-123.405 1.00 0.00 O ATOM 77 C1' U A 13 -169.136-267.509-125.261 1.00 0.00 C ATOM 78 N1 U A 13 -168.478-268.845-125.502 1.00 0.00 N ATOM 79 C2 U A 13 -168.681-269.856-124.560 1.00 0.00 C ATOM 80 O2 U A 13 -169.352-269.683-123.543 1.00 0.00 O ATOM 81 N3 U A 13 -168.064-271.066-124.814 1.00 0.00 N ATOM 82 C4 U A 13 -167.271-271.370-125.906 1.00 0.00 C ATOM 83 O4 U A 13 -166.777-272.489-126.026 1.00 0.00 O ATOM 84 C5 U A 13 -167.101-270.279-126.837 1.00 0.00 C ATOM 85 C6 U A 13 -167.693-269.073-126.619 1.00 0.00 C ATOM 0 H5' U A 13 -169.656-265.155-128.721 1.00 0.00 H new ATOM 0 H5'' U A 13 -168.185-264.371-128.179 1.00 0.00 H new ATOM 0 H4' U A 13 -169.922-264.849-126.425 1.00 0.00 H new ATOM 0 H3' U A 13 -167.019-265.423-126.139 1.00 0.00 H new ATOM 0 H2' U A 13 -167.194-266.982-124.417 1.00 0.00 H new ATOM 0 HO2' U A 13 -168.999-265.102-123.531 1.00 0.00 H new ATOM 0 H1' U A 13 -169.968-267.690-124.580 1.00 0.00 H new ATOM 0 H3 U A 13 -168.207-271.808-124.129 1.00 0.00 H new ATOM 0 H5 U A 13 -166.495-270.422-127.719 1.00 0.00 H new ATOM 0 H6 U A 13 -167.547-268.276-127.333 1.00 0.00 H new ATOM 96 P G A 14 -166.769-263.276-124.533 1.00 0.00 P ATOM 97 OP1 G A 14 -167.220-262.015-123.903 1.00 0.00 O ATOM 98 OP2 G A 14 -165.826-263.230-125.673 1.00 0.00 O ATOM 99 O5' G A 14 -166.120-264.214-123.381 1.00 0.00 O ATOM 100 C5' G A 14 -166.756-264.395-122.099 1.00 0.00 C ATOM 101 C4' G A 14 -166.002-265.415-121.212 1.00 0.00 C ATOM 102 O4' G A 14 -165.652-266.577-121.992 1.00 0.00 O ATOM 103 C3' G A 14 -164.708-264.855-120.586 1.00 0.00 C ATOM 104 O3' G A 14 -164.846-264.786-119.149 1.00 0.00 O ATOM 105 C2' G A 14 -163.602-265.824-120.977 1.00 0.00 C ATOM 106 O2' G A 14 -163.051-266.462-119.818 1.00 0.00 O ATOM 107 C1' G A 14 -164.238-266.861-121.900 1.00 0.00 C ATOM 108 N9 G A 14 -163.603-266.841-123.251 1.00 0.00 N ATOM 109 C8 G A 14 -164.020-266.242-124.401 1.00 0.00 C ATOM 110 N7 G A 14 -163.268-266.355-125.443 1.00 0.00 N ATOM 111 C5 G A 14 -162.207-267.120-124.954 1.00 0.00 C ATOM 112 C6 G A 14 -161.042-267.587-125.620 1.00 0.00 C ATOM 113 O6 G A 14 -160.716-267.413-126.792 1.00 0.00 O ATOM 114 N1 G A 14 -160.225-268.322-124.770 1.00 0.00 N ATOM 115 C2 G A 14 -160.494-268.581-123.434 1.00 0.00 C ATOM 116 N2 G A 14 -159.592-269.311-122.768 1.00 0.00 N ATOM 117 N3 G A 14 -161.589-268.144-122.802 1.00 0.00 N ATOM 118 C4 G A 14 -162.399-267.425-123.614 1.00 0.00 C ATOM 0 H5' G A 14 -167.781-264.734-122.248 1.00 0.00 H new ATOM 0 H5'' G A 14 -166.809-263.436-121.583 1.00 0.00 H new ATOM 0 H4' G A 14 -166.684-265.664-120.399 1.00 0.00 H new ATOM 0 H3' G A 14 -164.488-263.847-120.937 1.00 0.00 H new ATOM 0 H2' G A 14 -162.785-265.300-121.473 1.00 0.00 H new ATOM 0 HO2' G A 14 -162.414-265.857-119.383 1.00 0.00 H new ATOM 0 H1' G A 14 -164.085-267.860-121.491 1.00 0.00 H new ATOM 0 H8 G A 14 -164.948-265.691-124.439 1.00 0.00 H new ATOM 0 H1 G A 14 -159.361-268.700-125.158 1.00 0.00 H new ATOM 0 H21 G A 14 -159.741-269.531-121.783 1.00 0.00 H new ATOM 0 H22 G A 14 -158.756-269.648-123.245 1.00 0.00 H new ATOM 130 P U A 15 -163.783-263.991-118.216 1.00 0.00 P ATOM 131 OP1 U A 15 -164.364-262.673-117.879 1.00 0.00 O ATOM 132 OP2 U A 15 -162.445-264.064-118.848 1.00 0.00 O ATOM 133 O5' U A 15 -163.745-264.884-116.865 1.00 0.00 O ATOM 134 C5' U A 15 -163.574-266.314-116.910 1.00 0.00 C ATOM 135 C4' U A 15 -163.239-266.900-115.516 1.00 0.00 C ATOM 136 O4' U A 15 -161.928-266.472-115.097 1.00 0.00 O ATOM 137 C3' U A 15 -164.242-266.477-114.432 1.00 0.00 C ATOM 138 O3' U A 15 -165.084-267.586-114.054 1.00 0.00 O ATOM 139 C2' U A 15 -163.406-266.014-113.251 1.00 0.00 C ATOM 140 O2' U A 15 -163.554-266.909-112.141 1.00 0.00 O ATOM 141 C1' U A 15 -161.954-265.999-113.729 1.00 0.00 C ATOM 142 N1 U A 15 -161.357-264.621-113.619 1.00 0.00 N ATOM 143 C2 U A 15 -160.744-264.263-112.414 1.00 0.00 C ATOM 144 O2 U A 15 -160.663-265.033-111.455 1.00 0.00 O ATOM 145 N3 U A 15 -160.226-262.982-112.348 1.00 0.00 N ATOM 146 C4 U A 15 -160.255-262.032-113.352 1.00 0.00 C ATOM 147 O4 U A 15 -159.759-260.922-113.175 1.00 0.00 O ATOM 148 C5 U A 15 -160.903-262.472-114.566 1.00 0.00 C ATOM 149 C6 U A 15 -161.425-263.725-114.669 1.00 0.00 C ATOM 0 H5' U A 15 -162.776-266.562-117.609 1.00 0.00 H new ATOM 0 H5'' U A 15 -164.485-266.777-117.289 1.00 0.00 H new ATOM 0 H4' U A 15 -163.285-267.983-115.626 1.00 0.00 H new ATOM 0 H3' U A 15 -164.904-265.688-114.788 1.00 0.00 H new ATOM 0 H2' U A 15 -163.724-265.028-112.912 1.00 0.00 H new ATOM 0 HO2' U A 15 -164.306-267.515-112.307 1.00 0.00 H new ATOM 0 H1' U A 15 -161.350-266.652-113.098 1.00 0.00 H new ATOM 0 H3 U A 15 -159.779-262.712-111.472 1.00 0.00 H new ATOM 0 H5 U A 15 -160.974-261.796-115.405 1.00 0.00 H new ATOM 0 H6 U A 15 -161.902-264.025-115.590 1.00 0.00 H new ATOM 160 P U A 16 -166.323-268.075-114.976 1.00 0.00 P ATOM 161 OP1 U A 16 -166.068-269.473-115.386 1.00 0.00 O ATOM 162 OP2 U A 16 -166.582-267.040-116.003 1.00 0.00 O ATOM 163 O5' U A 16 -167.558-268.075-113.929 1.00 0.00 O ATOM 164 C5' U A 16 -168.828-268.675-114.245 1.00 0.00 C ATOM 165 C4' U A 16 -169.651-267.782-115.203 1.00 0.00 C ATOM 166 O4' U A 16 -169.043-267.728-116.515 1.00 0.00 O ATOM 167 C3' U A 16 -171.109-268.236-115.393 1.00 0.00 C ATOM 168 O3' U A 16 -172.041-267.442-114.635 1.00 0.00 O ATOM 169 C2' U A 16 -171.382-268.111-116.873 1.00 0.00 C ATOM 170 O2' U A 16 -172.246-267.000-117.133 1.00 0.00 O ATOM 171 C1' U A 16 -170.044-267.870-117.552 1.00 0.00 C ATOM 172 N1 U A 16 -169.704-268.986-118.519 1.00 0.00 N ATOM 173 C2 U A 16 -169.858-268.747-119.889 1.00 0.00 C ATOM 174 O2 U A 16 -170.374-267.719-120.327 1.00 0.00 O ATOM 175 N3 U A 16 -169.468-269.765-120.739 1.00 0.00 N ATOM 176 C4 U A 16 -168.952-270.990-120.369 1.00 0.00 C ATOM 177 O4 U A 16 -168.635-271.817-121.222 1.00 0.00 O ATOM 178 C5 U A 16 -168.833-271.174-118.943 1.00 0.00 C ATOM 179 C6 U A 16 -169.206-270.194-118.074 1.00 0.00 C ATOM 0 H5' U A 16 -169.391-268.842-113.327 1.00 0.00 H new ATOM 0 H5'' U A 16 -168.667-269.651-114.703 1.00 0.00 H new ATOM 0 H4' U A 16 -169.657-266.804-114.722 1.00 0.00 H new ATOM 0 H3' U A 16 -171.240-269.256-115.031 1.00 0.00 H new ATOM 0 H2' U A 16 -171.867-269.014-117.245 1.00 0.00 H new ATOM 0 HO2' U A 16 -172.755-267.166-117.954 1.00 0.00 H new ATOM 0 H1' U A 16 -170.084-266.960-118.151 1.00 0.00 H new ATOM 0 H3 U A 16 -169.572-269.594-121.739 1.00 0.00 H new ATOM 0 H5 U A 16 -168.442-272.104-118.558 1.00 0.00 H new ATOM 0 H6 U A 16 -169.110-270.366-117.012 1.00 0.00 H new ATOM 190 P G A 17 -173.555-267.970-114.357 1.00 0.00 P ATOM 191 OP1 G A 17 -174.316-266.861-113.732 1.00 0.00 O ATOM 192 OP2 G A 17 -173.463-269.274-113.666 1.00 0.00 O ATOM 193 O5' G A 17 -174.148-268.236-115.855 1.00 0.00 O ATOM 194 C5' G A 17 -175.275-267.487-116.377 1.00 0.00 C ATOM 195 C4' G A 17 -175.240-267.309-117.927 1.00 0.00 C ATOM 196 O4' G A 17 -173.963-267.683-118.490 1.00 0.00 O ATOM 197 C3' G A 17 -176.265-268.146-118.705 1.00 0.00 C ATOM 198 O3' G A 17 -177.529-267.458-118.809 1.00 0.00 O ATOM 199 C2' G A 17 -175.628-268.341-120.077 1.00 0.00 C ATOM 200 O2' G A 17 -176.215-267.460-121.041 1.00 0.00 O ATOM 201 C1' G A 17 -174.139-268.017-119.892 1.00 0.00 C ATOM 202 N9 G A 17 -173.291-269.168-120.321 1.00 0.00 N ATOM 203 C8 G A 17 -172.732-270.186-119.611 1.00 0.00 C ATOM 204 N7 G A 17 -172.094-271.096-120.265 1.00 0.00 N ATOM 205 C5 G A 17 -172.235-270.654-121.579 1.00 0.00 C ATOM 206 C6 G A 17 -171.749-271.220-122.786 1.00 0.00 C ATOM 207 O6 G A 17 -171.064-272.230-122.938 1.00 0.00 O ATOM 208 N1 G A 17 -172.109-270.457-123.883 1.00 0.00 N ATOM 209 C2 G A 17 -172.849-269.289-123.832 1.00 0.00 C ATOM 210 N2 G A 17 -173.111-268.693-124.990 1.00 0.00 N ATOM 211 N3 G A 17 -173.306-268.756-122.706 1.00 0.00 N ATOM 212 C4 G A 17 -172.966-269.481-121.623 1.00 0.00 C ATOM 0 H5' G A 17 -175.297-266.504-115.907 1.00 0.00 H new ATOM 0 H5'' G A 17 -176.199-267.994-116.098 1.00 0.00 H new ATOM 0 H4' G A 17 -175.464-266.248-118.039 1.00 0.00 H new ATOM 0 H3' G A 17 -176.487-269.093-118.213 1.00 0.00 H new ATOM 0 H2' G A 17 -175.779-269.356-120.446 1.00 0.00 H new ATOM 0 HO2' G A 17 -175.791-267.601-121.913 1.00 0.00 H new ATOM 0 H1' G A 17 -173.826-267.178-120.514 1.00 0.00 H new ATOM 0 H8 G A 17 -172.820-270.230-118.535 1.00 0.00 H new ATOM 0 H1 G A 17 -171.805-270.781-124.801 1.00 0.00 H new ATOM 0 H21 G A 17 -173.653-267.829-125.008 1.00 0.00 H new ATOM 0 H22 G A 17 -172.770-269.099-125.861 1.00 0.00 H new ATOM 224 P U A 18 -178.919-268.259-119.034 1.00 0.00 P ATOM 225 OP1 U A 18 -180.035-267.301-118.861 1.00 0.00 O ATOM 226 OP2 U A 18 -178.883-269.495-118.219 1.00 0.00 O ATOM 227 O5' U A 18 -178.848-268.683-120.595 1.00 0.00 O ATOM 228 C5' U A 18 -179.067-267.726-121.646 1.00 0.00 C ATOM 229 C4' U A 18 -179.060-268.394-123.041 1.00 0.00 C ATOM 230 O4' U A 18 -177.780-268.997-123.311 1.00 0.00 O ATOM 231 C3' U A 18 -180.126-269.488-123.187 1.00 0.00 C ATOM 232 O3' U A 18 -181.242-269.004-123.946 1.00 0.00 O ATOM 233 C2' U A 18 -179.440-270.640-123.903 1.00 0.00 C ATOM 234 O2' U A 18 -179.966-270.799-125.226 1.00 0.00 O ATOM 235 C1' U A 18 -177.951-270.277-123.963 1.00 0.00 C ATOM 236 N1 U A 18 -177.077-271.327-123.318 1.00 0.00 N ATOM 237 C2 U A 18 -176.259-272.105-124.144 1.00 0.00 C ATOM 238 O2 U A 18 -176.238-271.980-125.375 1.00 0.00 O ATOM 239 N3 U A 18 -175.461-273.039-123.511 1.00 0.00 N ATOM 240 C4 U A 18 -175.394-273.277-122.154 1.00 0.00 C ATOM 241 O4 U A 18 -174.636-274.137-121.712 1.00 0.00 O ATOM 242 C5 U A 18 -176.264-272.441-121.362 1.00 0.00 C ATOM 243 C6 U A 18 -177.065-271.509-121.945 1.00 0.00 C ATOM 0 H5' U A 18 -178.294-266.959-121.606 1.00 0.00 H new ATOM 0 H5'' U A 18 -180.022-267.224-121.488 1.00 0.00 H new ATOM 0 H4' U A 18 -179.276-267.594-123.749 1.00 0.00 H new ATOM 0 H3' U A 18 -180.519-269.801-122.220 1.00 0.00 H new ATOM 0 H2' U A 18 -179.602-271.582-123.379 1.00 0.00 H new ATOM 0 HO2' U A 18 -180.670-270.135-125.380 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.926-269.703-124.004 1.00 0.00 H new ATOM 0 H1' U A 18 -177.639-270.224-125.006 1.00 0.00 H new ATOM 0 H3 U A 18 -174.861-273.610-124.107 1.00 0.00 H new ATOM 0 H5 U A 18 -176.279-272.557-120.288 1.00 0.00 H new ATOM 0 H6 U A 18 -177.705-270.899-121.325 1.00 0.00 H new TER 254 U A 18