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= 0.325 USER MOD Single : A 12 C O2' : rot -8:sc= -1.89! USER MOD Single : A 13 U O2' : rot -102:sc= -0.893 USER MOD Single : A 14 G O2' : rot 82:sc= -0.329 USER MOD Single : A 15 U O2' : rot -70:sc= 0.929 USER MOD Single : A 16 U O2' : rot -150:sc= 0.562 USER MOD Single : A 17 G O2' : rot -125:sc= -0.83 USER MOD Single : A 18 U O2' : rot -0:sc= 0.462 USER MOD Single : A 18 U O3' : rot -176:sc= 0.348 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -168.441-277.694-129.368 1.00 0.00 P ATOM 2 OP1 G A 11 -168.404-277.044-128.038 1.00 0.00 O ATOM 3 OP2 G A 11 -168.925-279.086-129.494 1.00 0.00 O ATOM 4 O5' G A 11 -169.312-276.764-130.362 1.00 0.00 O ATOM 5 C5' G A 11 -169.390-277.046-131.775 1.00 0.00 C ATOM 6 C4' G A 11 -170.337-276.081-132.514 1.00 0.00 C ATOM 7 O4' G A 11 -171.705-276.298-132.095 1.00 0.00 O ATOM 8 C3' G A 11 -170.004-274.603-132.256 1.00 0.00 C ATOM 9 O3' G A 11 -169.285-274.032-133.369 1.00 0.00 O ATOM 10 C2' G A 11 -171.347-273.932-132.068 1.00 0.00 C ATOM 11 O2' G A 11 -171.782-273.324-133.292 1.00 0.00 O ATOM 12 C1' G A 11 -172.304-275.054-131.663 1.00 0.00 C ATOM 13 N9 G A 11 -172.532-275.069-130.184 1.00 0.00 N ATOM 14 C8 G A 11 -172.047-275.923-129.239 1.00 0.00 C ATOM 15 N7 G A 11 -172.354-275.692-128.007 1.00 0.00 N ATOM 16 C5 G A 11 -173.145-274.545-128.115 1.00 0.00 C ATOM 17 C6 G A 11 -173.792-273.787-127.099 1.00 0.00 C ATOM 18 O6 G A 11 -173.792-273.977-125.883 1.00 0.00 O ATOM 19 N1 G A 11 -174.484-272.710-127.631 1.00 0.00 N ATOM 20 C2 G A 11 -174.553-272.390-128.975 1.00 0.00 C ATOM 21 N2 G A 11 -175.272-271.310-129.294 1.00 0.00 N ATOM 22 N3 G A 11 -173.947-273.097-129.936 1.00 0.00 N ATOM 23 C4 G A 11 -173.263-274.154-129.441 1.00 0.00 C ATOM 0 H5' G A 11 -169.733-278.070-131.920 1.00 0.00 H new ATOM 0 H5'' G A 11 -168.394-276.979-132.212 1.00 0.00 H new ATOM 0 H4' G A 11 -170.208-276.291-133.576 1.00 0.00 H new ATOM 0 H3' G A 11 -169.358-274.473-131.388 1.00 0.00 H new ATOM 0 H2' G A 11 -171.303-273.141-131.319 1.00 0.00 H new ATOM 0 HO2' G A 11 -171.044-273.324-133.937 1.00 0.00 H new ATOM 0 H1' G A 11 -173.278-274.904-132.129 1.00 0.00 H new ATOM 0 H8 G A 11 -171.427-276.764-129.512 1.00 0.00 H new ATOM 0 H1 G A 11 -174.983-272.105-126.979 1.00 0.00 H new ATOM 0 H21 G A 11 -175.359-271.025-130.270 1.00 0.00 H new ATOM 0 H22 G A 11 -175.734-270.770-128.562 1.00 0.00 H new ATOM 35 P C A 12 -168.019-273.046-133.147 1.00 0.00 P ATOM 36 OP1 C A 12 -167.639-272.484-134.466 1.00 0.00 O ATOM 37 OP2 C A 12 -167.009-273.766-132.341 1.00 0.00 O ATOM 38 O5' C A 12 -168.642-271.859-132.231 1.00 0.00 O ATOM 39 C5' C A 12 -168.817-270.521-132.736 1.00 0.00 C ATOM 40 C4' C A 12 -169.751-269.676-131.822 1.00 0.00 C ATOM 41 O4' C A 12 -170.673-270.525-131.095 1.00 0.00 O ATOM 42 C3' C A 12 -169.014-268.837-130.761 1.00 0.00 C ATOM 43 O3' C A 12 -168.695-267.517-131.241 1.00 0.00 O ATOM 44 C2' C A 12 -169.987-268.765-129.608 1.00 0.00 C ATOM 45 O2' C A 12 -170.757-267.559-129.671 1.00 0.00 O ATOM 46 C1' C A 12 -170.903-269.982-129.766 1.00 0.00 C ATOM 47 N1 C A 12 -170.634-270.992-128.677 1.00 0.00 N ATOM 48 C2 C A 12 -171.150-270.723-127.403 1.00 0.00 C ATOM 49 O2 C A 12 -171.862-269.736-127.219 1.00 0.00 O ATOM 50 N3 C A 12 -170.848-271.568-126.383 1.00 0.00 N ATOM 51 C4 C A 12 -170.079-272.642-126.578 1.00 0.00 C ATOM 52 N4 C A 12 -169.778-273.418-125.532 1.00 0.00 N ATOM 53 C5 C A 12 -169.550-272.947-127.875 1.00 0.00 C ATOM 54 C6 C A 12 -169.847-272.103-128.892 1.00 0.00 C ATOM 0 H5' C A 12 -169.235-270.564-133.742 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.846-270.032-132.815 1.00 0.00 H new ATOM 0 H4' C A 12 -170.259-269.005-132.515 1.00 0.00 H new ATOM 0 H3' C A 12 -168.058-269.282-130.486 1.00 0.00 H new ATOM 0 H2' C A 12 -169.469-268.765-128.649 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.400-266.980-130.376 1.00 0.00 H new ATOM 0 H1' C A 12 -171.952-269.704-129.666 1.00 0.00 H new ATOM 0 H41 C A 12 -169.192-274.243-125.661 1.00 0.00 H new ATOM 0 H42 C A 12 -170.134-273.185-124.605 1.00 0.00 H new ATOM 0 H5 C A 12 -168.935-273.820-128.036 1.00 0.00 H new ATOM 0 H6 C A 12 -169.463-272.303-129.882 1.00 0.00 H new ATOM 66 P U A 13 -167.582-266.590-130.504 1.00 0.00 P ATOM 67 OP1 U A 13 -167.777-265.193-130.955 1.00 0.00 O ATOM 68 OP2 U A 13 -166.262-267.236-130.679 1.00 0.00 O ATOM 69 O5' U A 13 -167.979-266.684-128.928 1.00 0.00 O ATOM 70 C5' U A 13 -168.926-265.780-128.325 1.00 0.00 C ATOM 71 C4' U A 13 -169.074-266.023-126.799 1.00 0.00 C ATOM 72 O4' U A 13 -169.346-267.412-126.519 1.00 0.00 O ATOM 73 C3' U A 13 -167.822-265.635-125.996 1.00 0.00 C ATOM 74 O3' U A 13 -168.007-264.356-125.354 1.00 0.00 O ATOM 75 C2' U A 13 -167.642-266.736-124.963 1.00 0.00 C ATOM 76 O2' U A 13 -167.860-266.240-123.638 1.00 0.00 O ATOM 77 C1' U A 13 -168.675-267.814-125.299 1.00 0.00 C ATOM 78 N1 U A 13 -168.032-269.173-125.439 1.00 0.00 N ATOM 79 C2 U A 13 -168.146-270.066-124.370 1.00 0.00 C ATOM 80 O2 U A 13 -168.751-269.787-123.334 1.00 0.00 O ATOM 81 N3 U A 13 -167.530-271.294-124.530 1.00 0.00 N ATOM 82 C4 U A 13 -166.819-271.719-125.638 1.00 0.00 C ATOM 83 O4 U A 13 -166.314-272.838-125.662 1.00 0.00 O ATOM 84 C5 U A 13 -166.744-270.745-126.703 1.00 0.00 C ATOM 85 C6 U A 13 -167.335-269.527-126.583 1.00 0.00 C ATOM 0 H5' U A 13 -169.897-265.898-128.806 1.00 0.00 H new ATOM 0 H5'' U A 13 -168.607-264.752-128.499 1.00 0.00 H new ATOM 0 H4' U A 13 -169.904-265.386-126.492 1.00 0.00 H new ATOM 0 H3' U A 13 -166.945-265.539-126.636 1.00 0.00 H new ATOM 0 H2' U A 13 -166.626-267.130-124.992 1.00 0.00 H new ATOM 0 HO2' U A 13 -166.997-266.095-123.197 1.00 0.00 H new ATOM 0 H1' U A 13 -169.398-267.907-124.489 1.00 0.00 H new ATOM 0 H3 U A 13 -167.608-271.951-123.754 1.00 0.00 H new ATOM 0 H5 U A 13 -166.210-270.989-127.609 1.00 0.00 H new ATOM 0 H6 U A 13 -167.260-268.820-127.396 1.00 0.00 H new ATOM 96 P G A 14 -166.756-263.449-124.863 1.00 0.00 P ATOM 97 OP1 G A 14 -167.234-262.057-124.700 1.00 0.00 O ATOM 98 OP2 G A 14 -165.601-263.727-125.748 1.00 0.00 O ATOM 99 O5' G A 14 -166.418-264.043-123.394 1.00 0.00 O ATOM 100 C5' G A 14 -167.259-263.767-122.252 1.00 0.00 C ATOM 101 C4' G A 14 -166.594-264.173-120.918 1.00 0.00 C ATOM 102 O4' G A 14 -166.393-265.601-120.876 1.00 0.00 O ATOM 103 C3' G A 14 -165.221-263.500-120.711 1.00 0.00 C ATOM 104 O3' G A 14 -165.242-262.523-119.631 1.00 0.00 O ATOM 105 C2' G A 14 -164.229-264.626-120.451 1.00 0.00 C ATOM 106 O2' G A 14 -163.569-264.460-119.191 1.00 0.00 O ATOM 107 C1' G A 14 -165.042-265.922-120.468 1.00 0.00 C ATOM 108 N9 G A 14 -164.446-266.937-121.387 1.00 0.00 N ATOM 109 C8 G A 14 -164.468-266.990-122.747 1.00 0.00 C ATOM 110 N7 G A 14 -163.876-267.984-123.320 1.00 0.00 N ATOM 111 C5 G A 14 -163.387-268.700-122.225 1.00 0.00 C ATOM 112 C6 G A 14 -162.638-269.907-122.192 1.00 0.00 C ATOM 113 O6 G A 14 -162.255-270.591-123.139 1.00 0.00 O ATOM 114 N1 G A 14 -162.346-270.293-120.890 1.00 0.00 N ATOM 115 C2 G A 14 -162.727-269.602-119.750 1.00 0.00 C ATOM 116 N2 G A 14 -162.354-270.123-118.577 1.00 0.00 N ATOM 117 N3 G A 14 -163.432-268.465-119.776 1.00 0.00 N ATOM 118 C4 G A 14 -163.728-268.071-121.036 1.00 0.00 C ATOM 0 H5' G A 14 -168.203-264.301-122.362 1.00 0.00 H new ATOM 0 H5'' G A 14 -167.496-262.703-122.228 1.00 0.00 H new ATOM 0 H4' G A 14 -167.269-263.845-120.128 1.00 0.00 H new ATOM 0 H3' G A 14 -164.934-262.928-121.593 1.00 0.00 H new ATOM 0 H2' G A 14 -163.445-264.635-121.209 1.00 0.00 H new ATOM 0 HO2' G A 14 -164.145-264.796-118.473 1.00 0.00 H new ATOM 0 H1' G A 14 -165.039-266.360-119.470 1.00 0.00 H new ATOM 0 H8 G A 14 -164.964-266.226-123.327 1.00 0.00 H new ATOM 0 H1 G A 14 -161.810-271.151-120.763 1.00 0.00 H new ATOM 0 H21 G A 14 -162.608-269.655-117.707 1.00 0.00 H new ATOM 0 H22 G A 14 -161.815-270.989-118.552 1.00 0.00 H new ATOM 130 P U A 15 -165.644-262.827-118.076 1.00 0.00 P ATOM 131 OP1 U A 15 -166.933-262.154-117.801 1.00 0.00 O ATOM 132 OP2 U A 15 -164.466-262.514-117.236 1.00 0.00 O ATOM 133 O5' U A 15 -165.895-264.425-118.013 1.00 0.00 O ATOM 134 C5' U A 15 -166.181-265.102-116.770 1.00 0.00 C ATOM 135 C4' U A 15 -164.911-265.767-116.184 1.00 0.00 C ATOM 136 O4' U A 15 -163.936-264.767-115.824 1.00 0.00 O ATOM 137 C3' U A 15 -165.183-266.633-114.937 1.00 0.00 C ATOM 138 O3' U A 15 -165.073-268.034-115.272 1.00 0.00 O ATOM 139 C2' U A 15 -164.132-266.225-113.915 1.00 0.00 C ATOM 140 O2' U A 15 -163.230-267.304-113.650 1.00 0.00 O ATOM 141 C1' U A 15 -163.371-265.043-114.521 1.00 0.00 C ATOM 142 N1 U A 15 -163.425-263.825-113.630 1.00 0.00 N ATOM 143 C2 U A 15 -162.567-263.777-112.525 1.00 0.00 C ATOM 144 O2 U A 15 -161.774-264.685-112.262 1.00 0.00 O ATOM 145 N3 U A 15 -162.652-262.648-111.732 1.00 0.00 N ATOM 146 C4 U A 15 -163.497-261.571-111.925 1.00 0.00 C ATOM 147 O4 U A 15 -163.482-260.619-111.149 1.00 0.00 O ATOM 148 C5 U A 15 -164.353-261.689-113.082 1.00 0.00 C ATOM 149 C6 U A 15 -164.298-262.784-113.887 1.00 0.00 C ATOM 0 H5' U A 15 -166.947-265.859-116.934 1.00 0.00 H new ATOM 0 H5'' U A 15 -166.586-264.390-116.051 1.00 0.00 H new ATOM 0 H4' U A 15 -164.539-266.419-116.974 1.00 0.00 H new ATOM 0 H3' U A 15 -166.189-266.484-114.544 1.00 0.00 H new ATOM 0 H2' U A 15 -164.601-265.957-112.968 1.00 0.00 H new ATOM 0 HO2' U A 15 -163.697-268.005-113.149 1.00 0.00 H new ATOM 0 H1' U A 15 -162.316-265.300-114.618 1.00 0.00 H new ATOM 0 H3 U A 15 -162.030-262.605-110.925 1.00 0.00 H new ATOM 0 H5 U A 15 -165.048-260.895-113.312 1.00 0.00 H new ATOM 0 H6 U A 15 -164.950-262.842-114.746 1.00 0.00 H new ATOM 160 P U A 16 -165.595-269.212-114.285 1.00 0.00 P ATOM 161 OP1 U A 16 -164.566-269.440-113.247 1.00 0.00 O ATOM 162 OP2 U A 16 -166.041-270.347-115.127 1.00 0.00 O ATOM 163 O5' U A 16 -166.894-268.558-113.564 1.00 0.00 O ATOM 164 C5' U A 16 -168.241-268.966-113.873 1.00 0.00 C ATOM 165 C4' U A 16 -168.915-267.961-114.836 1.00 0.00 C ATOM 166 O4' U A 16 -168.260-267.953-116.127 1.00 0.00 O ATOM 167 C3' U A 16 -170.410-268.229-115.076 1.00 0.00 C ATOM 168 O3' U A 16 -171.251-267.334-114.327 1.00 0.00 O ATOM 169 C2' U A 16 -170.621-268.042-116.561 1.00 0.00 C ATOM 170 O2' U A 16 -171.345-266.834-116.810 1.00 0.00 O ATOM 171 C1' U A 16 -169.241-267.950-117.197 1.00 0.00 C ATOM 172 N1 U A 16 -169.006-269.075-118.185 1.00 0.00 N ATOM 173 C2 U A 16 -169.193-268.813-119.548 1.00 0.00 C ATOM 174 O2 U A 16 -169.677-267.760-119.961 1.00 0.00 O ATOM 175 N3 U A 16 -168.888-269.845-120.419 1.00 0.00 N ATOM 176 C4 U A 16 -168.429-271.102-120.074 1.00 0.00 C ATOM 177 O4 U A 16 -168.189-271.940-120.941 1.00 0.00 O ATOM 178 C5 U A 16 -168.275-271.303-118.654 1.00 0.00 C ATOM 179 C6 U A 16 -168.563-270.313-117.769 1.00 0.00 C ATOM 0 H5' U A 16 -168.822-269.041-112.954 1.00 0.00 H new ATOM 0 H5'' U A 16 -168.230-269.958-114.325 1.00 0.00 H new ATOM 0 H4' U A 16 -168.816-266.998-114.336 1.00 0.00 H new ATOM 0 H3' U A 16 -170.680-269.231-114.743 1.00 0.00 H new ATOM 0 H2' U A 16 -171.194-268.871-116.976 1.00 0.00 H new ATOM 0 HO2' U A 16 -171.877-266.934-117.627 1.00 0.00 H new ATOM 0 H1' U A 16 -169.154-267.029-117.773 1.00 0.00 H new ATOM 0 H3 U A 16 -169.015-269.659-121.414 1.00 0.00 H new ATOM 0 H5 U A 16 -167.925-272.257-118.288 1.00 0.00 H new ATOM 0 H6 U A 16 -168.442-270.500-116.712 1.00 0.00 H new ATOM 190 P G A 17 -172.826-267.660-114.099 1.00 0.00 P ATOM 191 OP1 G A 17 -173.467-266.446-113.541 1.00 0.00 O ATOM 192 OP2 G A 17 -172.925-268.942-113.366 1.00 0.00 O ATOM 193 O5' G A 17 -173.387-267.902-115.612 1.00 0.00 O ATOM 194 C5' G A 17 -174.406-267.052-116.191 1.00 0.00 C ATOM 195 C4' G A 17 -174.336-266.968-117.746 1.00 0.00 C ATOM 196 O4' G A 17 -173.107-267.519-118.274 1.00 0.00 O ATOM 197 C3' G A 17 -175.451-267.717-118.492 1.00 0.00 C ATOM 198 O3' G A 17 -176.611-266.878-118.676 1.00 0.00 O ATOM 199 C2' G A 17 -174.827-268.092-119.831 1.00 0.00 C ATOM 200 O2' G A 17 -175.330-267.261-120.883 1.00 0.00 O ATOM 201 C1' G A 17 -173.318-267.884-119.663 1.00 0.00 C ATOM 202 N9 G A 17 -172.565-269.110-120.078 1.00 0.00 N ATOM 203 C8 G A 17 -172.060-270.145-119.349 1.00 0.00 C ATOM 204 N7 G A 17 -171.498-271.113-119.992 1.00 0.00 N ATOM 205 C5 G A 17 -171.635-270.698-121.317 1.00 0.00 C ATOM 206 C6 G A 17 -171.211-271.329-122.520 1.00 0.00 C ATOM 207 O6 G A 17 -170.599-272.387-122.662 1.00 0.00 O ATOM 208 N1 G A 17 -171.546-270.574-123.631 1.00 0.00 N ATOM 209 C2 G A 17 -172.207-269.359-123.598 1.00 0.00 C ATOM 210 N2 G A 17 -172.464-268.786-124.769 1.00 0.00 N ATOM 211 N3 G A 17 -172.600-268.762-122.477 1.00 0.00 N ATOM 212 C4 G A 17 -172.286-269.479-121.378 1.00 0.00 C ATOM 0 H5' G A 17 -174.310-266.049-115.776 1.00 0.00 H new ATOM 0 H5'' G A 17 -175.388-267.425-115.899 1.00 0.00 H new ATOM 0 H4' G A 17 -174.428-265.895-117.917 1.00 0.00 H new ATOM 0 H3' G A 17 -175.802-268.589-117.940 1.00 0.00 H new ATOM 0 H2' G A 17 -175.066-269.120-120.102 1.00 0.00 H new ATOM 0 HO2' G A 17 -175.703-267.823-121.594 1.00 0.00 H new ATOM 0 H1' G A 17 -172.938-267.090-120.307 1.00 0.00 H new ATOM 0 H8 G A 17 -172.128-270.155-118.271 1.00 0.00 H new ATOM 0 H1 G A 17 -171.285-270.942-124.546 1.00 0.00 H new ATOM 0 H21 G A 17 -172.949-267.889-124.802 1.00 0.00 H new ATOM 0 H22 G A 17 -172.176-269.243-125.634 1.00 0.00 H new ATOM 224 P U A 18 -178.055-267.494-119.080 1.00 0.00 P ATOM 225 OP1 U A 18 -179.084-266.457-118.833 1.00 0.00 O ATOM 226 OP2 U A 18 -178.192-268.824-118.440 1.00 0.00 O ATOM 227 O5' U A 18 -177.931-267.718-120.682 1.00 0.00 O ATOM 228 C5' U A 18 -178.059-266.626-121.612 1.00 0.00 C ATOM 229 C4' U A 18 -178.140-267.124-123.076 1.00 0.00 C ATOM 230 O4' U A 18 -176.934-267.821-123.444 1.00 0.00 O ATOM 231 C3' U A 18 -179.320-268.076-123.320 1.00 0.00 C ATOM 232 O3' U A 18 -180.366-267.403-124.032 1.00 0.00 O ATOM 233 C2' U A 18 -178.764-269.230-124.137 1.00 0.00 C ATOM 234 O2' U A 18 -179.307-269.222-125.462 1.00 0.00 O ATOM 235 C1' U A 18 -177.245-269.026-124.184 1.00 0.00 C ATOM 236 N1 U A 18 -176.496-270.207-123.618 1.00 0.00 N ATOM 237 C2 U A 18 -175.834-271.063-124.506 1.00 0.00 C ATOM 238 O2 U A 18 -175.854-270.904-125.732 1.00 0.00 O ATOM 239 N3 U A 18 -175.142-272.116-123.937 1.00 0.00 N ATOM 240 C4 U A 18 -175.043-272.402-122.591 1.00 0.00 C ATOM 241 O4 U A 18 -174.393-273.374-122.212 1.00 0.00 O ATOM 242 C5 U A 18 -175.750-271.480-121.734 1.00 0.00 C ATOM 243 C6 U A 18 -176.444-270.432-122.255 1.00 0.00 C ATOM 0 H5' U A 18 -177.208-265.954-121.503 1.00 0.00 H new ATOM 0 H5'' U A 18 -178.953-266.049-121.374 1.00 0.00 H new ATOM 0 H4' U A 18 -178.278-266.230-123.683 1.00 0.00 H new ATOM 0 H3' U A 18 -179.753-268.429-122.384 1.00 0.00 H new ATOM 0 H2' U A 18 -179.026-270.189-123.690 1.00 0.00 H new ATOM 0 HO2' U A 18 -179.931-268.472-125.555 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.136-268.002-124.126 1.00 0.00 H new ATOM 0 H1' U A 18 -176.929-268.931-125.223 1.00 0.00 H new ATOM 0 H3 U A 18 -174.656-272.745-124.577 1.00 0.00 H new ATOM 0 H5 U A 18 -175.728-271.624-120.664 1.00 0.00 H new ATOM 0 H6 U A 18 -176.966-269.761-121.589 1.00 0.00 H new TER 254 U A 18