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= 0.352 USER MOD Single : A 12 C O2' : rot -7:sc= -1.61! USER MOD Single : A 13 U O2' : rot 180:sc= -3.14! USER MOD Single : A 14 G O2' : rot 12:sc= 0.502 USER MOD Single : A 15 U O2' : rot -70:sc= 0.677 USER MOD Single : A 16 U O2' : rot -153:sc= 0.181 USER MOD Single : A 17 G O2' : rot 180:sc= -1.37 USER MOD Single : A 18 U O2' : rot -0:sc= 0.399 USER MOD Single : A 18 U O3' : rot -178:sc= 0.293 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -167.749-276.902-128.679 1.00 0.00 P ATOM 2 OP1 G A 11 -166.396-276.551-129.166 1.00 0.00 O ATOM 3 OP2 G A 11 -168.158-276.528-127.307 1.00 0.00 O ATOM 4 O5' G A 11 -168.833-276.298-129.714 1.00 0.00 O ATOM 5 C5' G A 11 -168.840-276.683-131.104 1.00 0.00 C ATOM 6 C4' G A 11 -169.991-276.023-131.888 1.00 0.00 C ATOM 7 O4' G A 11 -171.266-276.541-131.442 1.00 0.00 O ATOM 8 C3' G A 11 -170.025-274.496-131.720 1.00 0.00 C ATOM 9 O3' G A 11 -169.483-273.829-132.880 1.00 0.00 O ATOM 10 C2' G A 11 -171.487-274.155-131.532 1.00 0.00 C ATOM 11 O2' G A 11 -172.061-273.700-132.763 1.00 0.00 O ATOM 12 C1' G A 11 -172.159-275.458-131.086 1.00 0.00 C ATOM 13 N9 G A 11 -172.445-275.476-129.613 1.00 0.00 N ATOM 14 C8 G A 11 -172.012-276.340-128.653 1.00 0.00 C ATOM 15 N7 G A 11 -172.388-276.126-127.436 1.00 0.00 N ATOM 16 C5 G A 11 -173.174-274.979-127.573 1.00 0.00 C ATOM 17 C6 G A 11 -173.877-274.235-126.588 1.00 0.00 C ATOM 18 O6 G A 11 -173.947-274.440-125.375 1.00 0.00 O ATOM 19 N1 G A 11 -174.541-273.149-127.144 1.00 0.00 N ATOM 20 C2 G A 11 -174.534-272.814-128.486 1.00 0.00 C ATOM 21 N2 G A 11 -175.233-271.729-128.832 1.00 0.00 N ATOM 22 N3 G A 11 -173.875-273.509-129.419 1.00 0.00 N ATOM 23 C4 G A 11 -173.219-274.573-128.899 1.00 0.00 C ATOM 0 H5' G A 11 -168.928-277.767-131.178 1.00 0.00 H new ATOM 0 H5'' G A 11 -167.889-276.408-131.560 1.00 0.00 H new ATOM 0 H4' G A 11 -169.814-276.258-132.937 1.00 0.00 H new ATOM 0 H3' G A 11 -169.417-274.168-130.877 1.00 0.00 H new ATOM 0 H2' G A 11 -171.621-273.356-130.802 1.00 0.00 H new ATOM 0 HO2' G A 11 -171.352-273.571-133.427 1.00 0.00 H new ATOM 0 H1' G A 11 -173.124-275.559-131.582 1.00 0.00 H new ATOM 0 H8 G A 11 -171.375-277.176-128.901 1.00 0.00 H new ATOM 0 H1 G A 11 -175.076-272.552-126.513 1.00 0.00 H new ATOM 0 H21 G A 11 -175.265-271.433-129.807 1.00 0.00 H new ATOM 0 H22 G A 11 -175.735-271.197-128.121 1.00 0.00 H new ATOM 35 P C A 12 -168.226-272.808-132.779 1.00 0.00 P ATOM 36 OP1 C A 12 -167.838-272.426-134.158 1.00 0.00 O ATOM 37 OP2 C A 12 -167.218-273.405-131.874 1.00 0.00 O ATOM 38 O5' C A 12 -168.865-271.510-132.037 1.00 0.00 O ATOM 39 C5' C A 12 -168.843-270.200-132.640 1.00 0.00 C ATOM 40 C4' C A 12 -169.687-269.175-131.830 1.00 0.00 C ATOM 41 O4' C A 12 -170.818-269.827-131.201 1.00 0.00 O ATOM 42 C3' C A 12 -168.910-268.461-130.707 1.00 0.00 C ATOM 43 O3' C A 12 -168.365-267.202-131.145 1.00 0.00 O ATOM 44 C2' C A 12 -169.940-268.246-129.623 1.00 0.00 C ATOM 45 O2' C A 12 -170.533-266.946-129.740 1.00 0.00 O ATOM 46 C1' C A 12 -170.995-269.330-129.846 1.00 0.00 C ATOM 47 N1 C A 12 -170.842-270.426-128.822 1.00 0.00 N ATOM 48 C2 C A 12 -171.381-270.212-127.546 1.00 0.00 C ATOM 49 O2 C A 12 -172.034-269.195-127.309 1.00 0.00 O ATOM 50 N3 C A 12 -171.164-271.148-126.584 1.00 0.00 N ATOM 51 C4 C A 12 -170.457-272.255-126.837 1.00 0.00 C ATOM 52 N4 C A 12 -170.239-273.124-125.848 1.00 0.00 N ATOM 53 C5 C A 12 -169.911-272.499-128.137 1.00 0.00 C ATOM 54 C6 C A 12 -170.124-271.567-129.095 1.00 0.00 C ATOM 0 H5' C A 12 -169.227-270.262-133.658 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.813-269.849-132.709 1.00 0.00 H new ATOM 0 H4' C A 12 -169.993-268.433-132.568 1.00 0.00 H new ATOM 0 H3' C A 12 -168.054-269.047-130.373 1.00 0.00 H new ATOM 0 H2' C A 12 -169.496-268.304-128.629 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.058-266.430-130.424 1.00 0.00 H new ATOM 0 H1' C A 12 -172.003-268.933-129.728 1.00 0.00 H new ATOM 0 H41 C A 12 -169.702-273.973-126.024 1.00 0.00 H new ATOM 0 H42 C A 12 -170.610-272.939-124.916 1.00 0.00 H new ATOM 0 H5 C A 12 -169.348-273.396-128.347 1.00 0.00 H new ATOM 0 H6 C A 12 -169.725-271.721-130.087 1.00 0.00 H new ATOM 66 P U A 13 -167.175-266.459-130.325 1.00 0.00 P ATOM 67 OP1 U A 13 -167.136-265.042-130.757 1.00 0.00 O ATOM 68 OP2 U A 13 -165.956-267.290-130.438 1.00 0.00 O ATOM 69 O5' U A 13 -167.677-266.514-128.777 1.00 0.00 O ATOM 70 C5' U A 13 -168.516-265.487-128.212 1.00 0.00 C ATOM 71 C4' U A 13 -168.829-265.749-126.713 1.00 0.00 C ATOM 72 O4' U A 13 -169.327-267.089-126.516 1.00 0.00 O ATOM 73 C3' U A 13 -167.610-265.578-125.793 1.00 0.00 C ATOM 74 O3' U A 13 -167.636-264.285-125.149 1.00 0.00 O ATOM 75 C2' U A 13 -167.722-266.696-124.768 1.00 0.00 C ATOM 76 O2' U A 13 -168.079-266.178-123.484 1.00 0.00 O ATOM 77 C1' U A 13 -168.817-267.634-125.273 1.00 0.00 C ATOM 78 N1 U A 13 -168.294-269.037-125.458 1.00 0.00 N ATOM 79 C2 U A 13 -168.553-269.970-124.452 1.00 0.00 C ATOM 80 O2 U A 13 -169.166-269.680-123.423 1.00 0.00 O ATOM 81 N3 U A 13 -168.064-271.247-124.658 1.00 0.00 N ATOM 82 C4 U A 13 -167.346-271.683-125.756 1.00 0.00 C ATOM 83 O4 U A 13 -166.963-272.849-125.829 1.00 0.00 O ATOM 84 C5 U A 13 -167.111-270.665-126.753 1.00 0.00 C ATOM 85 C6 U A 13 -167.577-269.397-126.586 1.00 0.00 C ATOM 0 H5' U A 13 -169.449-265.432-128.773 1.00 0.00 H new ATOM 0 H5'' U A 13 -168.024-264.520-128.316 1.00 0.00 H new ATOM 0 H4' U A 13 -169.577-265.002-126.448 1.00 0.00 H new ATOM 0 H3' U A 13 -166.672-265.630-126.345 1.00 0.00 H new ATOM 0 H2' U A 13 -166.769-267.212-124.654 1.00 0.00 H new ATOM 0 HO2' U A 13 -168.146-266.915-122.841 1.00 0.00 H new ATOM 0 H1' U A 13 -169.621-267.702-124.540 1.00 0.00 H new ATOM 0 H3 U A 13 -168.251-271.935-123.928 1.00 0.00 H new ATOM 0 H5 U A 13 -166.556-270.914-127.646 1.00 0.00 H new ATOM 0 H6 U A 13 -167.383-268.657-127.349 1.00 0.00 H new ATOM 96 P G A 14 -166.286-263.436-124.855 1.00 0.00 P ATOM 97 OP1 G A 14 -166.682-262.091-124.382 1.00 0.00 O ATOM 98 OP2 G A 14 -165.390-263.567-126.027 1.00 0.00 O ATOM 99 O5' G A 14 -165.613-264.228-123.615 1.00 0.00 O ATOM 100 C5' G A 14 -166.273-264.336-122.338 1.00 0.00 C ATOM 101 C4' G A 14 -165.528-265.290-121.381 1.00 0.00 C ATOM 102 O4' G A 14 -165.344-266.572-122.018 1.00 0.00 O ATOM 103 C3' G A 14 -164.139-264.767-120.964 1.00 0.00 C ATOM 104 O3' G A 14 -164.034-264.704-119.528 1.00 0.00 O ATOM 105 C2' G A 14 -163.135-265.765-121.510 1.00 0.00 C ATOM 106 O2' G A 14 -162.230-266.195-120.487 1.00 0.00 O ATOM 107 C1' G A 14 -163.949-266.944-122.034 1.00 0.00 C ATOM 108 N9 G A 14 -163.515-267.331-123.408 1.00 0.00 N ATOM 109 C8 G A 14 -163.843-266.785-124.611 1.00 0.00 C ATOM 110 N7 G A 14 -163.311-267.299-125.668 1.00 0.00 N ATOM 111 C5 G A 14 -162.524-268.320-125.128 1.00 0.00 C ATOM 112 C6 G A 14 -161.681-269.260-125.780 1.00 0.00 C ATOM 113 O6 G A 14 -161.462-269.380-126.983 1.00 0.00 O ATOM 114 N1 G A 14 -161.068-270.115-124.872 1.00 0.00 N ATOM 115 C2 G A 14 -161.241-270.073-123.496 1.00 0.00 C ATOM 116 N2 G A 14 -160.566-270.974-122.775 1.00 0.00 N ATOM 117 N3 G A 14 -162.033-269.191-122.880 1.00 0.00 N ATOM 118 C4 G A 14 -162.641-268.348-123.747 1.00 0.00 C ATOM 0 H5' G A 14 -167.292-264.694-122.486 1.00 0.00 H new ATOM 0 H5'' G A 14 -166.345-263.348-121.882 1.00 0.00 H new ATOM 0 H4' G A 14 -166.145-265.368-120.486 1.00 0.00 H new ATOM 0 H3' G A 14 -163.964-263.763-121.350 1.00 0.00 H new ATOM 0 H2' G A 14 -162.528-265.318-122.297 1.00 0.00 H new ATOM 0 HO2' G A 14 -162.566-265.909-119.612 1.00 0.00 H new ATOM 0 H1' G A 14 -163.789-267.813-121.396 1.00 0.00 H new ATOM 0 H8 G A 14 -164.525-265.950-124.678 1.00 0.00 H new ATOM 0 H1 G A 14 -160.443-270.829-125.246 1.00 0.00 H new ATOM 0 H21 G A 14 -160.658-270.986-121.759 1.00 0.00 H new ATOM 0 H22 G A 14 -159.959-271.649-123.241 1.00 0.00 H new ATOM 130 P U A 15 -164.727-263.527-118.666 1.00 0.00 P ATOM 131 OP1 U A 15 -166.169-263.490-119.003 1.00 0.00 O ATOM 132 OP2 U A 15 -163.906-262.304-118.808 1.00 0.00 O ATOM 133 O5' U A 15 -164.564-264.072-117.152 1.00 0.00 O ATOM 134 C5' U A 15 -165.426-265.093-116.620 1.00 0.00 C ATOM 135 C4' U A 15 -164.842-265.692-115.317 1.00 0.00 C ATOM 136 O4' U A 15 -164.665-264.654-114.332 1.00 0.00 O ATOM 137 C3' U A 15 -165.727-266.792-114.696 1.00 0.00 C ATOM 138 O3' U A 15 -165.040-268.061-114.723 1.00 0.00 O ATOM 139 C2' U A 15 -165.991-266.357-113.264 1.00 0.00 C ATOM 140 O2' U A 15 -165.536-267.350-112.336 1.00 0.00 O ATOM 141 C1' U A 15 -165.228-265.046-113.059 1.00 0.00 C ATOM 142 N1 U A 15 -166.118-263.966-112.497 1.00 0.00 N ATOM 143 C2 U A 15 -166.385-263.979-111.123 1.00 0.00 C ATOM 144 O2 U A 15 -165.912-264.826-110.363 1.00 0.00 O ATOM 145 N3 U A 15 -167.218-262.980-110.653 1.00 0.00 N ATOM 146 C4 U A 15 -167.806-261.978-111.405 1.00 0.00 C ATOM 147 O4 U A 15 -168.532-261.142-110.872 1.00 0.00 O ATOM 148 C5 U A 15 -167.484-262.028-112.812 1.00 0.00 C ATOM 149 C6 U A 15 -166.669-262.995-113.313 1.00 0.00 C ATOM 0 H5' U A 15 -165.559-265.883-117.359 1.00 0.00 H new ATOM 0 H5'' U A 15 -166.412-264.673-116.421 1.00 0.00 H new ATOM 0 H4' U A 15 -163.891-266.144-115.598 1.00 0.00 H new ATOM 0 H3' U A 15 -166.657-266.920-115.249 1.00 0.00 H new ATOM 0 H2' U A 15 -167.059-266.225-113.090 1.00 0.00 H new ATOM 0 HO2' U A 15 -166.111-268.141-112.395 1.00 0.00 H new ATOM 0 H1' U A 15 -164.432-265.195-112.329 1.00 0.00 H new ATOM 0 H3 U A 15 -167.419-262.982-109.653 1.00 0.00 H new ATOM 0 H5 U A 15 -167.897-261.285-113.478 1.00 0.00 H new ATOM 0 H6 U A 15 -166.448-263.005-114.370 1.00 0.00 H new ATOM 160 P U A 16 -165.823-269.475-114.574 1.00 0.00 P ATOM 161 OP1 U A 16 -164.950-270.399-113.815 1.00 0.00 O ATOM 162 OP2 U A 16 -166.312-269.870-115.914 1.00 0.00 O ATOM 163 O5' U A 16 -167.097-269.110-113.633 1.00 0.00 O ATOM 164 C5' U A 16 -168.445-269.512-113.957 1.00 0.00 C ATOM 165 C4' U A 16 -169.143-268.458-114.853 1.00 0.00 C ATOM 166 O4' U A 16 -168.511-268.380-116.154 1.00 0.00 O ATOM 167 C3' U A 16 -170.641-268.720-115.083 1.00 0.00 C ATOM 168 O3' U A 16 -171.478-267.874-114.274 1.00 0.00 O ATOM 169 C2' U A 16 -170.877-268.455-116.551 1.00 0.00 C ATOM 170 O2' U A 16 -171.601-267.232-116.719 1.00 0.00 O ATOM 171 C1' U A 16 -169.511-268.326-117.207 1.00 0.00 C ATOM 172 N1 U A 16 -169.293-269.411-118.244 1.00 0.00 N ATOM 173 C2 U A 16 -169.443-269.081-119.597 1.00 0.00 C ATOM 174 O2 U A 16 -169.864-267.987-119.970 1.00 0.00 O ATOM 175 N3 U A 16 -169.172-270.087-120.508 1.00 0.00 N ATOM 176 C4 U A 16 -168.777-271.377-120.213 1.00 0.00 C ATOM 177 O4 U A 16 -168.562-272.185-121.113 1.00 0.00 O ATOM 178 C5 U A 16 -168.656-271.649-118.803 1.00 0.00 C ATOM 179 C6 U A 16 -168.914-270.686-117.876 1.00 0.00 C ATOM 0 H5' U A 16 -169.017-269.649-113.039 1.00 0.00 H new ATOM 0 H5'' U A 16 -168.427-270.474-114.469 1.00 0.00 H new ATOM 0 H4' U A 16 -169.041-267.523-114.302 1.00 0.00 H new ATOM 0 H3' U A 16 -170.899-269.740-114.799 1.00 0.00 H new ATOM 0 H2' U A 16 -171.457-269.262-116.998 1.00 0.00 H new ATOM 0 HO2' U A 16 -172.107-267.264-117.557 1.00 0.00 H new ATOM 0 H1' U A 16 -169.436-267.379-117.741 1.00 0.00 H new ATOM 0 H3 U A 16 -169.274-269.852-121.495 1.00 0.00 H new ATOM 0 H5 U A 16 -168.356-272.634-118.476 1.00 0.00 H new ATOM 0 H6 U A 16 -168.820-270.926-116.827 1.00 0.00 H new ATOM 190 P G A 17 -173.055-268.214-114.066 1.00 0.00 P ATOM 191 OP1 G A 17 -173.688-267.049-113.401 1.00 0.00 O ATOM 192 OP2 G A 17 -173.155-269.552-113.443 1.00 0.00 O ATOM 193 O5' G A 17 -173.630-268.324-115.589 1.00 0.00 O ATOM 194 C5' G A 17 -174.611-267.392-116.102 1.00 0.00 C ATOM 195 C4' G A 17 -174.522-267.178-117.646 1.00 0.00 C ATOM 196 O4' G A 17 -173.309-267.728-118.211 1.00 0.00 O ATOM 197 C3' G A 17 -175.656-267.820-118.459 1.00 0.00 C ATOM 198 O3' G A 17 -176.791-266.937-118.562 1.00 0.00 O ATOM 199 C2' G A 17 -175.037-268.082-119.828 1.00 0.00 C ATOM 200 O2' G A 17 -175.482-267.116-120.785 1.00 0.00 O ATOM 201 C1' G A 17 -173.522-267.969-119.627 1.00 0.00 C ATOM 202 N9 G A 17 -172.829-269.195-120.124 1.00 0.00 N ATOM 203 C8 G A 17 -172.388-270.306-119.468 1.00 0.00 C ATOM 204 N7 G A 17 -171.868-271.252-120.177 1.00 0.00 N ATOM 205 C5 G A 17 -171.965-270.732-121.467 1.00 0.00 C ATOM 206 C6 G A 17 -171.560-271.291-122.708 1.00 0.00 C ATOM 207 O6 G A 17 -171.006-272.367-122.920 1.00 0.00 O ATOM 208 N1 G A 17 -171.839-270.437-123.762 1.00 0.00 N ATOM 209 C2 G A 17 -172.435-269.194-123.643 1.00 0.00 C ATOM 210 N2 G A 17 -172.639-268.517-124.768 1.00 0.00 N ATOM 211 N3 G A 17 -172.812-268.666-122.485 1.00 0.00 N ATOM 212 C4 G A 17 -172.551-269.479-121.442 1.00 0.00 C ATOM 0 H5' G A 17 -174.483-266.432-115.603 1.00 0.00 H new ATOM 0 H5'' G A 17 -175.609-267.752-115.850 1.00 0.00 H new ATOM 0 H4' G A 17 -174.572-266.092-117.726 1.00 0.00 H new ATOM 0 H3' G A 17 -176.034-268.730-117.993 1.00 0.00 H new ATOM 0 H2' G A 17 -175.326-269.061-120.211 1.00 0.00 H new ATOM 0 HO2' G A 17 -175.071-267.304-121.655 1.00 0.00 H new ATOM 0 H1' G A 17 -173.096-267.148-120.203 1.00 0.00 H new ATOM 0 H8 G A 17 -172.471-270.392-118.395 1.00 0.00 H new ATOM 0 H1 G A 17 -171.585-270.749-124.699 1.00 0.00 H new ATOM 0 H21 G A 17 -173.075-267.595-124.737 1.00 0.00 H new ATOM 0 H22 G A 17 -172.359-268.919-125.663 1.00 0.00 H new ATOM 224 P U A 18 -178.280-267.497-118.870 1.00 0.00 P ATOM 225 OP1 U A 18 -179.236-266.378-118.702 1.00 0.00 O ATOM 226 OP2 U A 18 -178.475-268.747-118.099 1.00 0.00 O ATOM 227 O5' U A 18 -178.213-267.881-120.443 1.00 0.00 O ATOM 228 C5' U A 18 -178.271-266.873-121.469 1.00 0.00 C ATOM 229 C4' U A 18 -178.302-267.495-122.884 1.00 0.00 C ATOM 230 O4' U A 18 -177.120-268.285-123.122 1.00 0.00 O ATOM 231 C3' U A 18 -179.517-268.404-123.116 1.00 0.00 C ATOM 232 O3' U A 18 -180.505-267.729-123.905 1.00 0.00 O ATOM 233 C2' U A 18 -178.986-269.630-123.843 1.00 0.00 C ATOM 234 O2' U A 18 -179.482-269.679-125.186 1.00 0.00 O ATOM 235 C1' U A 18 -177.458-269.492-123.846 1.00 0.00 C ATOM 236 N1 U A 18 -176.772-270.694-123.241 1.00 0.00 N ATOM 237 C2 U A 18 -176.077-271.557-124.094 1.00 0.00 C ATOM 238 O2 U A 18 -176.021-271.386-125.317 1.00 0.00 O ATOM 239 N3 U A 18 -175.443-272.630-123.496 1.00 0.00 N ATOM 240 C4 U A 18 -175.428-272.930-122.150 1.00 0.00 C ATOM 241 O4 U A 18 -174.822-273.917-121.743 1.00 0.00 O ATOM 242 C5 U A 18 -176.166-272.001-121.327 1.00 0.00 C ATOM 243 C6 U A 18 -176.805-270.932-121.877 1.00 0.00 C ATOM 0 H5' U A 18 -177.407-266.214-121.380 1.00 0.00 H new ATOM 0 H5'' U A 18 -179.158-266.257-121.323 1.00 0.00 H new ATOM 0 H4' U A 18 -178.358-266.650-123.570 1.00 0.00 H new ATOM 0 H3' U A 18 -179.999-268.679-122.178 1.00 0.00 H new ATOM 0 H2' U A 18 -179.306-270.548-123.351 1.00 0.00 H new ATOM 0 HO2' U A 18 -180.067-268.909-125.347 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.286-268.310-124.019 1.00 0.00 H new ATOM 0 H1' U A 18 -177.106-269.433-124.876 1.00 0.00 H new ATOM 0 H3 U A 18 -174.935-273.264-124.113 1.00 0.00 H new ATOM 0 H5 U A 18 -176.212-272.156-120.259 1.00 0.00 H new ATOM 0 H6 U A 18 -177.350-270.255-121.236 1.00 0.00 H new TER 254 U A 18