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 -13:sc= 0.324 USER MOD Single : A 12 C O2' : rot -14:sc= -1.19! USER MOD Single : A 13 U O2' : rot -140:sc= -3.56! USER MOD Single : A 14 G O2' : rot -81:sc= -0.414 USER MOD Single : A 15 U O2' : rot 4:sc= 0.473 USER MOD Single : A 16 U O2' : rot 152:sc= -4.37! USER MOD Single : A 17 G O2' : rot -126:sc= -0.73 USER MOD Single : A 18 U O2' : rot -3:sc= 0.422 USER MOD Single : A 18 U O3' : rot -179:sc= 0.302 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -168.179-277.351-128.519 1.00 0.00 P ATOM 2 OP1 G A 11 -168.898-278.625-128.293 1.00 0.00 O ATOM 3 OP2 G A 11 -166.738-277.368-128.858 1.00 0.00 O ATOM 4 O5' G A 11 -168.959-276.528-129.671 1.00 0.00 O ATOM 5 C5' G A 11 -168.821-276.870-131.066 1.00 0.00 C ATOM 6 C4' G A 11 -169.751-276.032-131.967 1.00 0.00 C ATOM 7 O4' G A 11 -171.137-276.370-131.715 1.00 0.00 O ATOM 8 C3' G A 11 -169.597-274.522-131.734 1.00 0.00 C ATOM 9 O3' G A 11 -168.782-273.910-132.756 1.00 0.00 O ATOM 10 C2' G A 11 -171.012-273.985-131.766 1.00 0.00 C ATOM 11 O2' G A 11 -171.340-273.508-133.077 1.00 0.00 O ATOM 12 C1' G A 11 -171.895-275.176-131.399 1.00 0.00 C ATOM 13 N9 G A 11 -172.261-275.157-129.946 1.00 0.00 N ATOM 14 C8 G A 11 -171.845-275.972-128.936 1.00 0.00 C ATOM 15 N7 G A 11 -172.263-275.713-127.743 1.00 0.00 N ATOM 16 C5 G A 11 -173.064-274.589-127.955 1.00 0.00 C ATOM 17 C6 G A 11 -173.811-273.818-127.024 1.00 0.00 C ATOM 18 O6 G A 11 -173.908-273.973-125.808 1.00 0.00 O ATOM 19 N1 G A 11 -174.478-272.772-127.644 1.00 0.00 N ATOM 20 C2 G A 11 -174.438-272.492-128.997 1.00 0.00 C ATOM 21 N2 G A 11 -175.151-271.439-129.406 1.00 0.00 N ATOM 22 N3 G A 11 -173.737-273.212-129.881 1.00 0.00 N ATOM 23 C4 G A 11 -173.076-274.240-129.298 1.00 0.00 C ATOM 0 H5' G A 11 -169.043-277.928-131.202 1.00 0.00 H new ATOM 0 H5'' G A 11 -167.787-276.719-131.375 1.00 0.00 H new ATOM 0 H4' G A 11 -169.465-276.265-132.993 1.00 0.00 H new ATOM 0 H3' G A 11 -169.094-274.303-130.792 1.00 0.00 H new ATOM 0 H2' G A 11 -171.146-273.146-131.083 1.00 0.00 H new ATOM 0 HO2' G A 11 -170.523-273.438-133.614 1.00 0.00 H new ATOM 0 H1' G A 11 -172.831-275.142-131.957 1.00 0.00 H new ATOM 0 H8 G A 11 -171.187-276.807-129.128 1.00 0.00 H new ATOM 0 H1 G A 11 -175.043-272.161-127.055 1.00 0.00 H new ATOM 0 H21 G A 11 -175.161-271.182-130.393 1.00 0.00 H new ATOM 0 H22 G A 11 -175.685-270.892-128.731 1.00 0.00 H new ATOM 35 P C A 12 -167.528-272.953-132.384 1.00 0.00 P ATOM 36 OP1 C A 12 -166.889-272.520-133.649 1.00 0.00 O ATOM 37 OP2 C A 12 -166.718-273.640-131.352 1.00 0.00 O ATOM 38 O5' C A 12 -168.242-271.670-131.690 1.00 0.00 O ATOM 39 C5' C A 12 -168.442-270.430-132.399 1.00 0.00 C ATOM 40 C4' C A 12 -169.496-269.531-131.697 1.00 0.00 C ATOM 41 O4' C A 12 -170.530-270.342-131.089 1.00 0.00 O ATOM 42 C3' C A 12 -168.923-268.638-130.580 1.00 0.00 C ATOM 43 O3' C A 12 -168.577-267.325-131.062 1.00 0.00 O ATOM 44 C2' C A 12 -170.037-268.555-129.564 1.00 0.00 C ATOM 45 O2' C A 12 -170.832-267.382-129.781 1.00 0.00 O ATOM 46 C1' C A 12 -170.880-269.812-129.782 1.00 0.00 C ATOM 47 N1 C A 12 -170.625-270.811-128.680 1.00 0.00 N ATOM 48 C2 C A 12 -171.255-270.596-127.450 1.00 0.00 C ATOM 49 O2 C A 12 -172.052-269.669-127.318 1.00 0.00 O ATOM 50 N3 C A 12 -170.966-271.429-126.414 1.00 0.00 N ATOM 51 C4 C A 12 -170.104-272.441-126.557 1.00 0.00 C ATOM 52 N4 C A 12 -169.823-273.204-125.497 1.00 0.00 N ATOM 53 C5 C A 12 -169.460-272.688-127.812 1.00 0.00 C ATOM 54 C6 C A 12 -169.743-271.855-128.841 1.00 0.00 C ATOM 0 H5' C A 12 -168.765-270.642-133.418 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.495-269.894-132.469 1.00 0.00 H new ATOM 0 H4' C A 12 -169.881-268.891-132.490 1.00 0.00 H new ATOM 0 H3' C A 12 -168.000-269.048-130.170 1.00 0.00 H new ATOM 0 H2' C A 12 -169.650-268.493-128.547 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.358-266.772-130.384 1.00 0.00 H new ATOM 0 H1' C A 12 -171.946-269.585-129.752 1.00 0.00 H new ATOM 0 H41 C A 12 -169.168-273.981-125.587 1.00 0.00 H new ATOM 0 H42 C A 12 -170.264-273.010-124.598 1.00 0.00 H new ATOM 0 H5 C A 12 -168.772-273.511-127.934 1.00 0.00 H new ATOM 0 H6 C A 12 -169.271-272.012-129.800 1.00 0.00 H new ATOM 66 P U A 13 -167.605-266.330-130.220 1.00 0.00 P ATOM 67 OP1 U A 13 -167.879-264.942-130.659 1.00 0.00 O ATOM 68 OP2 U A 13 -166.228-266.862-130.304 1.00 0.00 O ATOM 69 O5' U A 13 -168.111-266.495-128.681 1.00 0.00 O ATOM 70 C5' U A 13 -169.127-265.645-128.111 1.00 0.00 C ATOM 71 C4' U A 13 -169.473-266.054-126.651 1.00 0.00 C ATOM 72 O4' U A 13 -169.662-267.480-126.558 1.00 0.00 O ATOM 73 C3' U A 13 -168.393-265.663-125.623 1.00 0.00 C ATOM 74 O3' U A 13 -168.816-264.513-124.856 1.00 0.00 O ATOM 75 C2' U A 13 -168.229-266.876-124.721 1.00 0.00 C ATOM 76 O2' U A 13 -168.707-266.601-123.400 1.00 0.00 O ATOM 77 C1' U A 13 -169.058-267.997-125.346 1.00 0.00 C ATOM 78 N1 U A 13 -168.211-269.213-125.631 1.00 0.00 N ATOM 79 C2 U A 13 -168.259-270.277-124.725 1.00 0.00 C ATOM 80 O2 U A 13 -168.954-270.248-123.709 1.00 0.00 O ATOM 81 N3 U A 13 -167.468-271.372-125.022 1.00 0.00 N ATOM 82 C4 U A 13 -166.640-271.513-126.120 1.00 0.00 C ATOM 83 O4 U A 13 -165.985-272.541-126.280 1.00 0.00 O ATOM 84 C5 U A 13 -166.639-270.376-127.010 1.00 0.00 C ATOM 85 C6 U A 13 -167.403-269.281-126.753 1.00 0.00 C ATOM 0 H5' U A 13 -170.027-265.693-128.724 1.00 0.00 H new ATOM 0 H5'' U A 13 -168.785-264.610-128.127 1.00 0.00 H new ATOM 0 H4' U A 13 -170.386-265.509-126.412 1.00 0.00 H new ATOM 0 H3' U A 13 -167.455-265.392-126.107 1.00 0.00 H new ATOM 0 H2' U A 13 -167.177-267.150-124.636 1.00 0.00 H new ATOM 0 HO2' U A 13 -168.104-267.007-122.743 1.00 0.00 H new ATOM 0 H1' U A 13 -169.834-268.318-124.651 1.00 0.00 H new ATOM 0 H3 U A 13 -167.499-272.153-124.366 1.00 0.00 H new ATOM 0 H5 U A 13 -166.021-270.396-127.895 1.00 0.00 H new ATOM 0 H6 U A 13 -167.379-268.447-127.439 1.00 0.00 H new ATOM 96 P G A 14 -167.798-263.317-124.445 1.00 0.00 P ATOM 97 OP1 G A 14 -168.585-262.249-123.790 1.00 0.00 O ATOM 98 OP2 G A 14 -166.963-262.997-125.624 1.00 0.00 O ATOM 99 O5' G A 14 -166.848-264.001-123.325 1.00 0.00 O ATOM 100 C5' G A 14 -167.378-264.498-122.079 1.00 0.00 C ATOM 101 C4' G A 14 -166.317-265.277-121.267 1.00 0.00 C ATOM 102 O4' G A 14 -165.592-266.169-122.140 1.00 0.00 O ATOM 103 C3' G A 14 -165.293-264.371-120.556 1.00 0.00 C ATOM 104 O3' G A 14 -165.434-264.499-119.126 1.00 0.00 O ATOM 105 C2' G A 14 -163.924-264.847-121.011 1.00 0.00 C ATOM 106 O2' G A 14 -163.179-265.382-119.910 1.00 0.00 O ATOM 107 C1' G A 14 -164.168-265.933-122.062 1.00 0.00 C ATOM 108 N9 G A 14 -163.620-265.540-123.398 1.00 0.00 N ATOM 109 C8 G A 14 -164.277-265.213-124.544 1.00 0.00 C ATOM 110 N7 G A 14 -163.565-264.897-125.574 1.00 0.00 N ATOM 111 C5 G A 14 -162.265-265.021-125.077 1.00 0.00 C ATOM 112 C6 G A 14 -161.020-264.805-125.727 1.00 0.00 C ATOM 113 O6 G A 14 -160.818-264.456-126.888 1.00 0.00 O ATOM 114 N1 G A 14 -159.950-265.037-124.874 1.00 0.00 N ATOM 115 C2 G A 14 -160.058-265.430-123.548 1.00 0.00 C ATOM 116 N2 G A 14 -158.916-265.602-122.875 1.00 0.00 N ATOM 117 N3 G A 14 -161.228-265.635-122.932 1.00 0.00 N ATOM 118 C4 G A 14 -162.285-265.414-123.747 1.00 0.00 C ATOM 0 H5' G A 14 -168.229-265.148-122.281 1.00 0.00 H new ATOM 0 H5'' G A 14 -167.749-263.663-121.484 1.00 0.00 H new ATOM 0 H4' G A 14 -166.869-265.820-120.500 1.00 0.00 H new ATOM 0 H3' G A 14 -165.441-263.319-120.801 1.00 0.00 H new ATOM 0 H2' G A 14 -163.343-264.021-121.421 1.00 0.00 H new ATOM 0 HO2' G A 14 -162.772-264.649-119.404 1.00 0.00 H new ATOM 0 H1' G A 14 -163.649-266.846-121.768 1.00 0.00 H new ATOM 0 H8 G A 14 -165.356-265.218-124.590 1.00 0.00 H new ATOM 0 H1 G A 14 -159.011-264.909-125.251 1.00 0.00 H new ATOM 0 H21 G A 14 -158.939-265.891-121.897 1.00 0.00 H new ATOM 0 H22 G A 14 -158.022-265.445-123.340 1.00 0.00 H new ATOM 130 P U A 15 -164.718-263.477-118.091 1.00 0.00 P ATOM 131 OP1 U A 15 -165.729-262.495-117.641 1.00 0.00 O ATOM 132 OP2 U A 15 -163.448-263.003-118.690 1.00 0.00 O ATOM 133 O5' U A 15 -164.353-264.432-116.836 1.00 0.00 O ATOM 134 C5' U A 15 -163.663-265.683-117.018 1.00 0.00 C ATOM 135 C4' U A 15 -163.237-266.301-115.666 1.00 0.00 C ATOM 136 O4' U A 15 -162.232-265.477-115.041 1.00 0.00 O ATOM 137 C3' U A 15 -164.408-266.454-114.683 1.00 0.00 C ATOM 138 O3' U A 15 -164.629-267.850-114.387 1.00 0.00 O ATOM 139 C2' U A 15 -164.006-265.699-113.426 1.00 0.00 C ATOM 140 O2' U A 15 -163.974-266.575-112.294 1.00 0.00 O ATOM 141 C1' U A 15 -162.615-265.123-113.692 1.00 0.00 C ATOM 142 N1 U A 15 -162.591-263.628-113.497 1.00 0.00 N ATOM 143 C2 U A 15 -162.392-263.135-112.203 1.00 0.00 C ATOM 144 O2 U A 15 -162.231-263.873-111.229 1.00 0.00 O ATOM 145 N3 U A 15 -162.386-261.758-112.069 1.00 0.00 N ATOM 146 C4 U A 15 -162.556-260.833-113.081 1.00 0.00 C ATOM 147 O4 U A 15 -162.530-259.628-112.838 1.00 0.00 O ATOM 148 C5 U A 15 -162.756-261.414-114.387 1.00 0.00 C ATOM 149 C6 U A 15 -162.769-262.764-114.561 1.00 0.00 C ATOM 0 H5' U A 15 -162.782-265.526-117.640 1.00 0.00 H new ATOM 0 H5'' U A 15 -164.309-266.381-117.550 1.00 0.00 H new ATOM 0 H4' U A 15 -162.849-267.294-115.893 1.00 0.00 H new ATOM 0 H3' U A 15 -165.335-266.061-115.099 1.00 0.00 H new ATOM 0 H2' U A 15 -164.725-264.911-113.200 1.00 0.00 H new ATOM 0 HO2' U A 15 -164.152-267.493-112.586 1.00 0.00 H new ATOM 0 H1' U A 15 -161.903-265.541-112.980 1.00 0.00 H new ATOM 0 H3 U A 15 -162.242-261.389-111.129 1.00 0.00 H new ATOM 0 H5 U A 15 -162.898-260.767-115.240 1.00 0.00 H new ATOM 0 H6 U A 15 -162.922-263.168-115.551 1.00 0.00 H new ATOM 160 P U A 16 -165.893-268.665-114.987 1.00 0.00 P ATOM 161 OP1 U A 16 -165.669-270.107-114.742 1.00 0.00 O ATOM 162 OP2 U A 16 -166.144-268.182-116.364 1.00 0.00 O ATOM 163 O5' U A 16 -167.107-268.172-114.038 1.00 0.00 O ATOM 164 C5' U A 16 -168.421-268.759-114.104 1.00 0.00 C ATOM 165 C4' U A 16 -169.318-268.008-115.116 1.00 0.00 C ATOM 166 O4' U A 16 -168.787-268.157-116.454 1.00 0.00 O ATOM 167 C3' U A 16 -170.784-268.500-115.137 1.00 0.00 C ATOM 168 O3' U A 16 -171.695-267.414-114.845 1.00 0.00 O ATOM 169 C2' U A 16 -171.007-269.013-116.543 1.00 0.00 C ATOM 170 O2' U A 16 -172.240-268.552-117.071 1.00 0.00 O ATOM 171 C1' U A 16 -169.844-268.479-117.380 1.00 0.00 C ATOM 172 N1 U A 16 -169.384-269.457-118.445 1.00 0.00 N ATOM 173 C2 U A 16 -169.542-269.092-119.787 1.00 0.00 C ATOM 174 O2 U A 16 -170.084-268.041-120.126 1.00 0.00 O ATOM 175 N3 U A 16 -169.090-269.998-120.730 1.00 0.00 N ATOM 176 C4 U A 16 -168.500-271.220-120.475 1.00 0.00 C ATOM 177 O4 U A 16 -168.129-271.941-121.400 1.00 0.00 O ATOM 178 C5 U A 16 -168.376-271.533-119.071 1.00 0.00 C ATOM 179 C6 U A 16 -168.814-270.667-118.116 1.00 0.00 C ATOM 0 H5' U A 16 -168.883-268.735-113.117 1.00 0.00 H new ATOM 0 H5'' U A 16 -168.340-269.807-114.393 1.00 0.00 H new ATOM 0 H4' U A 16 -169.317-266.968-114.790 1.00 0.00 H new ATOM 0 H3' U A 16 -170.964-269.268-114.385 1.00 0.00 H new ATOM 0 H2' U A 16 -171.048-270.102-116.553 1.00 0.00 H new ATOM 0 HO2' U A 16 -172.177-268.495-118.047 1.00 0.00 H new ATOM 0 H1' U A 16 -170.160-267.598-117.938 1.00 0.00 H new ATOM 0 H3 U A 16 -169.204-269.738-121.710 1.00 0.00 H new ATOM 0 H5 U A 16 -167.928-272.470-118.773 1.00 0.00 H new ATOM 0 H6 U A 16 -168.712-270.935-117.075 1.00 0.00 H new ATOM 190 P G A 17 -173.253-267.672-114.455 1.00 0.00 P ATOM 191 OP1 G A 17 -173.790-266.417-113.877 1.00 0.00 O ATOM 192 OP2 G A 17 -173.335-268.928-113.675 1.00 0.00 O ATOM 193 O5' G A 17 -173.965-267.928-115.897 1.00 0.00 O ATOM 194 C5' G A 17 -174.992-267.056-116.430 1.00 0.00 C ATOM 195 C4' G A 17 -174.888-266.869-117.976 1.00 0.00 C ATOM 196 O4' G A 17 -173.631-267.362-118.493 1.00 0.00 O ATOM 197 C3' G A 17 -175.977-267.590-118.791 1.00 0.00 C ATOM 198 O3' G A 17 -177.106-266.725-119.031 1.00 0.00 O ATOM 199 C2' G A 17 -175.295-267.972-120.099 1.00 0.00 C ATOM 200 O2' G A 17 -175.767-267.162-121.182 1.00 0.00 O ATOM 201 C1' G A 17 -173.797-267.748-119.881 1.00 0.00 C ATOM 202 N9 G A 17 -173.022-268.974-120.246 1.00 0.00 N ATOM 203 C8 G A 17 -172.519-269.989-119.485 1.00 0.00 C ATOM 204 N7 G A 17 -171.919-270.956-120.096 1.00 0.00 N ATOM 205 C5 G A 17 -172.022-270.562-121.429 1.00 0.00 C ATOM 206 C6 G A 17 -171.546-271.196-122.608 1.00 0.00 C ATOM 207 O6 G A 17 -170.904-272.240-122.713 1.00 0.00 O ATOM 208 N1 G A 17 -171.857-270.461-123.738 1.00 0.00 N ATOM 209 C2 G A 17 -172.544-269.262-123.744 1.00 0.00 C ATOM 210 N2 G A 17 -172.762-268.700-124.927 1.00 0.00 N ATOM 211 N3 G A 17 -172.989-268.664-122.646 1.00 0.00 N ATOM 212 C4 G A 17 -172.697-269.359-121.530 1.00 0.00 C ATOM 0 H5' G A 17 -174.922-266.082-115.946 1.00 0.00 H new ATOM 0 H5'' G A 17 -175.972-267.464-116.184 1.00 0.00 H new ATOM 0 H4' G A 17 -174.999-265.791-118.096 1.00 0.00 H new ATOM 0 H3' G A 17 -176.373-268.459-118.265 1.00 0.00 H new ATOM 0 H2' G A 17 -175.512-269.007-120.362 1.00 0.00 H new ATOM 0 HO2' G A 17 -176.082-267.739-121.909 1.00 0.00 H new ATOM 0 H1' G A 17 -173.407-266.959-120.524 1.00 0.00 H new ATOM 0 H8 G A 17 -172.619-269.984-118.410 1.00 0.00 H new ATOM 0 H1 G A 17 -171.555-270.834-124.638 1.00 0.00 H new ATOM 0 H21 G A 17 -173.265-267.814-124.986 1.00 0.00 H new ATOM 0 H22 G A 17 -172.427-269.154-125.777 1.00 0.00 H new ATOM 224 P U A 18 -178.555-267.317-119.460 1.00 0.00 P ATOM 225 OP1 U A 18 -179.558-266.240-119.293 1.00 0.00 O ATOM 226 OP2 U A 18 -178.753-268.612-118.769 1.00 0.00 O ATOM 227 O5' U A 18 -178.380-267.615-121.045 1.00 0.00 O ATOM 228 C5' U A 18 -178.482-266.569-122.029 1.00 0.00 C ATOM 229 C4' U A 18 -178.502-267.135-123.470 1.00 0.00 C ATOM 230 O4' U A 18 -177.273-267.831-123.761 1.00 0.00 O ATOM 231 C3' U A 18 -179.659-268.114-123.714 1.00 0.00 C ATOM 232 O3' U A 18 -180.699-267.483-124.470 1.00 0.00 O ATOM 233 C2' U A 18 -179.060-269.281-124.484 1.00 0.00 C ATOM 234 O2' U A 18 -179.547-269.303-125.832 1.00 0.00 O ATOM 235 C1' U A 18 -177.542-269.065-124.472 1.00 0.00 C ATOM 236 N1 U A 18 -176.809-270.220-123.833 1.00 0.00 N ATOM 237 C2 U A 18 -176.077-271.081-124.659 1.00 0.00 C ATOM 238 O2 U A 18 -176.022-270.947-125.887 1.00 0.00 O ATOM 239 N3 U A 18 -175.403-272.108-124.022 1.00 0.00 N ATOM 240 C4 U A 18 -175.382-272.364-122.666 1.00 0.00 C ATOM 241 O4 U A 18 -174.742-273.313-122.223 1.00 0.00 O ATOM 242 C5 U A 18 -176.157-271.438-121.877 1.00 0.00 C ATOM 243 C6 U A 18 -176.837-270.414-122.463 1.00 0.00 C ATOM 0 H5' U A 18 -177.642-265.884-121.919 1.00 0.00 H new ATOM 0 H5'' U A 18 -179.389-265.991-121.853 1.00 0.00 H new ATOM 0 H4' U A 18 -178.630-266.271-124.122 1.00 0.00 H new ATOM 0 H3' U A 18 -180.109-268.446-122.779 1.00 0.00 H new ATOM 0 H2' U A 18 -179.334-270.233-124.029 1.00 0.00 H new ATOM 0 HO2' U A 18 -180.205-268.587-125.954 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.435-268.116-124.605 1.00 0.00 H new ATOM 0 H1' U A 18 -177.181-269.003-125.499 1.00 0.00 H new ATOM 0 H3 U A 18 -174.867-272.741-124.616 1.00 0.00 H new ATOM 0 H5 U A 18 -176.199-271.559-120.805 1.00 0.00 H new ATOM 0 H6 U A 18 -177.411-269.739-121.845 1.00 0.00 H new TER 254 U A 18