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= 0.323 USER MOD Single : A 12 C O2' : rot -6:sc= -1.13 USER MOD Single : A 13 U O2' : rot -145:sc= -1.2 USER MOD Single : A 14 G O2' : rot -4:sc= -0.595 USER MOD Single : A 15 U O2' : rot 161:sc= -0.367 USER MOD Single : A 16 U O2' : rot -156:sc= -0.218 USER MOD Single : A 17 G O2' : rot -125:sc= -0.905 USER MOD Single : A 18 U O2' : rot -5:sc= 0.45 USER MOD Single : A 18 U O3' : rot -178:sc= 0.338 USER MOD ----------------------------------------------------------------- ATOM 1 P G A 11 -168.296-277.419-128.894 1.00 0.00 P ATOM 2 OP1 G A 11 -166.890-277.389-129.358 1.00 0.00 O ATOM 3 OP2 G A 11 -168.638-276.915-127.546 1.00 0.00 O ATOM 4 O5' G A 11 -169.200-276.627-129.974 1.00 0.00 O ATOM 5 C5' G A 11 -169.159-276.958-131.378 1.00 0.00 C ATOM 6 C4' G A 11 -170.102-276.074-132.215 1.00 0.00 C ATOM 7 O4' G A 11 -171.485-276.377-131.912 1.00 0.00 O ATOM 8 C3' G A 11 -169.893-274.576-131.956 1.00 0.00 C ATOM 9 O3' G A 11 -169.103-273.967-132.998 1.00 0.00 O ATOM 10 C2' G A 11 -171.289-273.994-131.917 1.00 0.00 C ATOM 11 O2' G A 11 -171.652-273.468-133.199 1.00 0.00 O ATOM 12 C1' G A 11 -172.197-275.169-131.549 1.00 0.00 C ATOM 13 N9 G A 11 -172.526-275.176-130.087 1.00 0.00 N ATOM 14 C8 G A 11 -172.142-276.051-129.114 1.00 0.00 C ATOM 15 N7 G A 11 -172.518-275.808-127.904 1.00 0.00 N ATOM 16 C5 G A 11 -173.250-274.628-128.059 1.00 0.00 C ATOM 17 C6 G A 11 -173.925-273.844-127.085 1.00 0.00 C ATOM 18 O6 G A 11 -174.009-274.034-125.872 1.00 0.00 O ATOM 19 N1 G A 11 -174.536-272.735-127.654 1.00 0.00 N ATOM 20 C2 G A 11 -174.504-272.411-128.999 1.00 0.00 C ATOM 21 N2 G A 11 -175.156-271.301-129.356 1.00 0.00 N ATOM 22 N3 G A 11 -173.870-273.143-129.922 1.00 0.00 N ATOM 23 C4 G A 11 -173.266-274.231-129.388 1.00 0.00 C ATOM 0 H5' G A 11 -169.433-278.005-131.510 1.00 0.00 H new ATOM 0 H5'' G A 11 -168.139-276.847-131.746 1.00 0.00 H new ATOM 0 H4' G A 11 -169.868-276.292-133.257 1.00 0.00 H new ATOM 0 H3' G A 11 -169.346-274.395-131.031 1.00 0.00 H new ATOM 0 H2' G A 11 -171.368-273.172-131.205 1.00 0.00 H new ATOM 0 HO2' G A 11 -170.861-273.441-133.777 1.00 0.00 H new ATOM 0 H1' G A 11 -173.146-275.092-132.080 1.00 0.00 H new ATOM 0 H8 G A 11 -171.543-276.919-129.349 1.00 0.00 H new ATOM 0 H1 G A 11 -175.049-272.110-127.032 1.00 0.00 H new ATOM 0 H21 G A 11 -175.169-271.009-130.333 1.00 0.00 H new ATOM 0 H22 G A 11 -175.641-270.745-128.651 1.00 0.00 H new ATOM 35 P C A 12 -167.819-273.037-132.658 1.00 0.00 P ATOM 36 OP1 C A 12 -167.212-272.603-133.938 1.00 0.00 O ATOM 37 OP2 C A 12 -166.991-273.746-131.657 1.00 0.00 O ATOM 38 O5' C A 12 -168.489-271.747-131.932 1.00 0.00 O ATOM 39 C5' C A 12 -168.794-270.543-132.659 1.00 0.00 C ATOM 40 C4' C A 12 -169.688-269.585-131.832 1.00 0.00 C ATOM 41 O4' C A 12 -170.726-270.321-131.145 1.00 0.00 O ATOM 42 C3' C A 12 -168.924-268.796-130.754 1.00 0.00 C ATOM 43 O3' C A 12 -168.485-267.512-131.234 1.00 0.00 O ATOM 44 C2' C A 12 -169.926-268.635-129.634 1.00 0.00 C ATOM 45 O2' C A 12 -170.600-267.375-129.737 1.00 0.00 O ATOM 46 C1' C A 12 -170.922-269.781-129.810 1.00 0.00 C ATOM 47 N1 C A 12 -170.714-270.823-128.740 1.00 0.00 N ATOM 48 C2 C A 12 -171.288-270.590-127.485 1.00 0.00 C ATOM 49 O2 C A 12 -172.012-269.610-127.306 1.00 0.00 O ATOM 50 N3 C A 12 -171.030-271.466-126.477 1.00 0.00 N ATOM 51 C4 C A 12 -170.249-272.534-126.669 1.00 0.00 C ATOM 52 N4 C A 12 -169.989-273.340-125.635 1.00 0.00 N ATOM 53 C5 C A 12 -169.665-272.799-127.948 1.00 0.00 C ATOM 54 C6 C A 12 -169.917-271.925-128.951 1.00 0.00 C ATOM 0 H5' C A 12 -169.299-270.798-133.591 1.00 0.00 H new ATOM 0 H5'' C A 12 -167.868-270.035-132.927 1.00 0.00 H new ATOM 0 H4' C A 12 -170.093-268.885-132.563 1.00 0.00 H new ATOM 0 H3' C A 12 -168.016-269.312-130.443 1.00 0.00 H new ATOM 0 H2' C A 12 -169.443-268.659-128.657 1.00 0.00 H new ATOM 0 HO2' C A 12 -170.197-266.846-130.457 1.00 0.00 H new ATOM 0 H1' C A 12 -171.950-269.433-129.706 1.00 0.00 H new ATOM 0 H41 C A 12 -169.395-274.159-125.764 1.00 0.00 H new ATOM 0 H42 C A 12 -170.384-273.136-124.717 1.00 0.00 H new ATOM 0 H5 C A 12 -169.044-273.668-128.108 1.00 0.00 H new ATOM 0 H6 C A 12 -169.488-272.095-129.927 1.00 0.00 H new ATOM 66 P U A 13 -167.319-266.677-130.471 1.00 0.00 P ATOM 67 OP1 U A 13 -167.326-265.293-130.999 1.00 0.00 O ATOM 68 OP2 U A 13 -166.074-267.475-130.530 1.00 0.00 O ATOM 69 O5' U A 13 -167.821-266.644-128.924 1.00 0.00 O ATOM 70 C5' U A 13 -168.702-265.614-128.432 1.00 0.00 C ATOM 71 C4' U A 13 -169.137-265.870-126.963 1.00 0.00 C ATOM 72 O4' U A 13 -169.476-267.259-126.761 1.00 0.00 O ATOM 73 C3' U A 13 -168.059-265.520-125.922 1.00 0.00 C ATOM 74 O3' U A 13 -168.267-264.196-125.385 1.00 0.00 O ATOM 75 C2' U A 13 -168.206-266.572-124.837 1.00 0.00 C ATOM 76 O2' U A 13 -168.882-266.035-123.697 1.00 0.00 O ATOM 77 C1' U A 13 -169.039-267.696-125.446 1.00 0.00 C ATOM 78 N1 U A 13 -168.249-268.977-125.518 1.00 0.00 N ATOM 79 C2 U A 13 -168.391-269.894-124.474 1.00 0.00 C ATOM 80 O2 U A 13 -169.126-269.688-123.508 1.00 0.00 O ATOM 81 N3 U A 13 -167.644-271.053-124.569 1.00 0.00 N ATOM 82 C4 U A 13 -166.774-271.388-125.590 1.00 0.00 C ATOM 83 O4 U A 13 -166.162-272.453-125.565 1.00 0.00 O ATOM 84 C5 U A 13 -166.676-270.394-126.634 1.00 0.00 C ATOM 85 C6 U A 13 -167.395-269.240-126.574 1.00 0.00 C ATOM 0 H5' U A 13 -169.586-265.560-129.067 1.00 0.00 H new ATOM 0 H5'' U A 13 -168.202-264.648-128.498 1.00 0.00 H new ATOM 0 H4' U A 13 -169.995-265.215-126.814 1.00 0.00 H new ATOM 0 H3' U A 13 -167.060-265.517-126.357 1.00 0.00 H new ATOM 0 H2' U A 13 -167.230-266.923-124.502 1.00 0.00 H new ATOM 0 HO2' U A 13 -168.515-266.435-122.881 1.00 0.00 H new ATOM 0 H1' U A 13 -169.907-267.907-124.821 1.00 0.00 H new ATOM 0 H3 U A 13 -167.745-271.728-123.811 1.00 0.00 H new ATOM 0 H5 U A 13 -166.022-270.570-127.475 1.00 0.00 H new ATOM 0 H6 U A 13 -167.297-268.514-127.368 1.00 0.00 H new ATOM 96 P G A 14 -167.065-263.354-124.692 1.00 0.00 P ATOM 97 OP1 G A 14 -167.623-262.069-124.210 1.00 0.00 O ATOM 98 OP2 G A 14 -165.915-263.349-125.623 1.00 0.00 O ATOM 99 O5' G A 14 -166.667-264.256-123.405 1.00 0.00 O ATOM 100 C5' G A 14 -167.425-264.213-122.175 1.00 0.00 C ATOM 101 C4' G A 14 -167.128-265.432-121.265 1.00 0.00 C ATOM 102 O4' G A 14 -166.872-266.601-122.071 1.00 0.00 O ATOM 103 C3' G A 14 -165.920-265.242-120.326 1.00 0.00 C ATOM 104 O3' G A 14 -166.364-265.002-118.972 1.00 0.00 O ATOM 105 C2' G A 14 -165.124-266.532-120.420 1.00 0.00 C ATOM 106 O2' G A 14 -165.242-267.290-119.213 1.00 0.00 O ATOM 107 C1' G A 14 -165.717-267.321-121.583 1.00 0.00 C ATOM 108 N9 G A 14 -164.710-267.509-122.666 1.00 0.00 N ATOM 109 C8 G A 14 -164.415-266.713-123.729 1.00 0.00 C ATOM 110 N7 G A 14 -163.467-267.090-124.517 1.00 0.00 N ATOM 111 C5 G A 14 -163.061-268.290-123.926 1.00 0.00 C ATOM 112 C6 G A 14 -162.043-269.197-124.322 1.00 0.00 C ATOM 113 O6 G A 14 -161.288-269.120-125.289 1.00 0.00 O ATOM 114 N1 G A 14 -161.956-270.280-123.456 1.00 0.00 N ATOM 115 C2 G A 14 -162.754-270.471-122.337 1.00 0.00 C ATOM 116 N2 G A 14 -162.526-271.573-121.616 1.00 0.00 N ATOM 117 N3 G A 14 -163.713-269.620-121.961 1.00 0.00 N ATOM 118 C4 G A 14 -163.814-268.557-122.794 1.00 0.00 C ATOM 0 H5' G A 14 -168.490-264.185-122.407 1.00 0.00 H new ATOM 0 H5'' G A 14 -167.191-263.294-121.637 1.00 0.00 H new ATOM 0 H4' G A 14 -168.017-265.547-120.645 1.00 0.00 H new ATOM 0 H3' G A 14 -165.315-264.381-120.610 1.00 0.00 H new ATOM 0 H2' G A 14 -164.065-266.322-120.573 1.00 0.00 H new ATOM 0 HO2' G A 14 -165.759-266.779-118.555 1.00 0.00 H new ATOM 0 H1' G A 14 -166.014-268.314-121.246 1.00 0.00 H new ATOM 0 H8 G A 14 -164.957-265.796-123.907 1.00 0.00 H new ATOM 0 H1 G A 14 -161.251-270.989-123.658 1.00 0.00 H new ATOM 0 H21 G A 14 -163.084-271.762-120.783 1.00 0.00 H new ATOM 0 H22 G A 14 -161.794-272.225-121.898 1.00 0.00 H new ATOM 130 P U A 15 -165.360-264.473-117.810 1.00 0.00 P ATOM 131 OP1 U A 15 -166.147-263.640-116.874 1.00 0.00 O ATOM 132 OP2 U A 15 -164.148-263.905-118.451 1.00 0.00 O ATOM 133 O5' U A 15 -164.955-265.841-117.038 1.00 0.00 O ATOM 134 C5' U A 15 -163.620-266.382-117.083 1.00 0.00 C ATOM 135 C4' U A 15 -163.598-267.856-116.622 1.00 0.00 C ATOM 136 O4' U A 15 -162.324-268.453-116.935 1.00 0.00 O ATOM 137 C3' U A 15 -163.848-268.029-115.113 1.00 0.00 C ATOM 138 O3' U A 15 -164.934-268.956-114.903 1.00 0.00 O ATOM 139 C2' U A 15 -162.554-268.581-114.541 1.00 0.00 C ATOM 140 O2' U A 15 -162.804-269.728-113.719 1.00 0.00 O ATOM 141 C1' U A 15 -161.684-268.963-115.743 1.00 0.00 C ATOM 142 N1 U A 15 -160.276-268.430-115.615 1.00 0.00 N ATOM 143 C2 U A 15 -159.378-269.121-114.793 1.00 0.00 C ATOM 144 O2 U A 15 -159.696-270.135-114.168 1.00 0.00 O ATOM 145 N3 U A 15 -158.098-268.604-114.715 1.00 0.00 N ATOM 146 C4 U A 15 -157.625-267.478-115.366 1.00 0.00 C ATOM 147 O4 U A 15 -156.461-267.115-115.219 1.00 0.00 O ATOM 148 C5 U A 15 -158.607-266.818-116.194 1.00 0.00 C ATOM 149 C6 U A 15 -159.876-267.295-116.297 1.00 0.00 C ATOM 0 H5' U A 15 -162.963-265.789-116.446 1.00 0.00 H new ATOM 0 H5'' U A 15 -163.230-266.310-118.098 1.00 0.00 H new ATOM 0 H4' U A 15 -164.411-268.348-117.156 1.00 0.00 H new ATOM 0 H3' U A 15 -164.123-267.091-114.632 1.00 0.00 H new ATOM 0 H2' U A 15 -162.061-267.843-113.909 1.00 0.00 H new ATOM 0 HO2' U A 15 -161.976-270.242-113.614 1.00 0.00 H new ATOM 0 H1' U A 15 -161.595-270.048-115.794 1.00 0.00 H new ATOM 0 H3 U A 15 -157.437-269.102-114.119 1.00 0.00 H new ATOM 0 H5 U A 15 -158.328-265.930-116.741 1.00 0.00 H new ATOM 0 H6 U A 15 -160.586-266.777-116.924 1.00 0.00 H new ATOM 160 P U A 16 -165.720-269.062-113.489 1.00 0.00 P ATOM 161 OP1 U A 16 -164.915-268.386-112.445 1.00 0.00 O ATOM 162 OP2 U A 16 -166.130-270.473-113.297 1.00 0.00 O ATOM 163 O5' U A 16 -167.044-268.168-113.762 1.00 0.00 O ATOM 164 C5' U A 16 -168.329-268.749-114.069 1.00 0.00 C ATOM 165 C4' U A 16 -169.124-267.833-115.028 1.00 0.00 C ATOM 166 O4' U A 16 -168.521-267.814-116.346 1.00 0.00 O ATOM 167 C3' U A 16 -170.601-268.226-115.203 1.00 0.00 C ATOM 168 O3' U A 16 -171.495-267.385-114.449 1.00 0.00 O ATOM 169 C2' U A 16 -170.879-268.100-116.681 1.00 0.00 C ATOM 170 O2' U A 16 -171.697-266.954-116.929 1.00 0.00 O ATOM 171 C1' U A 16 -169.539-267.920-117.375 1.00 0.00 C ATOM 172 N1 U A 16 -169.264-269.057-118.339 1.00 0.00 N ATOM 173 C2 U A 16 -169.435-268.821-119.709 1.00 0.00 C ATOM 174 O2 U A 16 -169.906-267.772-120.147 1.00 0.00 O ATOM 175 N3 U A 16 -169.118-269.867-120.557 1.00 0.00 N ATOM 176 C4 U A 16 -168.660-271.115-120.186 1.00 0.00 C ATOM 177 O4 U A 16 -168.408-271.966-121.037 1.00 0.00 O ATOM 178 C5 U A 16 -168.519-271.292-118.761 1.00 0.00 C ATOM 179 C6 U A 16 -168.821-270.286-117.895 1.00 0.00 C ATOM 0 H5' U A 16 -168.895-268.901-113.150 1.00 0.00 H new ATOM 0 H5'' U A 16 -168.192-269.730-114.524 1.00 0.00 H new ATOM 0 H4' U A 16 -169.089-266.852-114.555 1.00 0.00 H new ATOM 0 H3' U A 16 -170.771-269.236-114.829 1.00 0.00 H new ATOM 0 H2' U A 16 -171.400-268.983-117.050 1.00 0.00 H new ATOM 0 HO2' U A 16 -172.180-267.074-117.773 1.00 0.00 H new ATOM 0 H1' U A 16 -169.540-267.013-117.979 1.00 0.00 H new ATOM 0 H3 U A 16 -169.234-269.699-121.556 1.00 0.00 H new ATOM 0 H5 U A 16 -168.168-272.238-118.375 1.00 0.00 H new ATOM 0 H6 U A 16 -168.711-270.454-116.834 1.00 0.00 H new ATOM 190 P G A 17 -173.045-267.819-114.200 1.00 0.00 P ATOM 191 OP1 G A 17 -173.743-266.673-113.568 1.00 0.00 O ATOM 192 OP2 G A 17 -173.045-269.135-113.525 1.00 0.00 O ATOM 193 O5' G A 17 -173.640-268.028-115.707 1.00 0.00 O ATOM 194 C5' G A 17 -174.649-267.147-116.261 1.00 0.00 C ATOM 195 C4' G A 17 -174.572-267.010-117.815 1.00 0.00 C ATOM 196 O4' G A 17 -173.346-267.559-118.351 1.00 0.00 O ATOM 197 C3' G A 17 -175.694-267.720-118.594 1.00 0.00 C ATOM 198 O3' G A 17 -176.830-266.849-118.788 1.00 0.00 O ATOM 199 C2' G A 17 -175.057-268.087-119.930 1.00 0.00 C ATOM 200 O2' G A 17 -175.532-267.239-120.979 1.00 0.00 O ATOM 201 C1' G A 17 -173.550-267.903-119.743 1.00 0.00 C ATOM 202 N9 G A 17 -172.813-269.133-120.168 1.00 0.00 N ATOM 203 C8 G A 17 -172.321-270.180-119.450 1.00 0.00 C ATOM 204 N7 G A 17 -171.762-271.145-120.102 1.00 0.00 N ATOM 205 C5 G A 17 -171.889-270.710-121.422 1.00 0.00 C ATOM 206 C6 G A 17 -171.465-271.326-122.631 1.00 0.00 C ATOM 207 O6 G A 17 -170.862-272.387-122.782 1.00 0.00 O ATOM 208 N1 G A 17 -171.789-270.552-123.734 1.00 0.00 N ATOM 209 C2 G A 17 -172.442-269.333-123.687 1.00 0.00 C ATOM 210 N2 G A 17 -172.688-268.737-124.849 1.00 0.00 N ATOM 211 N3 G A 17 -172.835-268.751-122.560 1.00 0.00 N ATOM 212 C4 G A 17 -172.532-269.486-121.470 1.00 0.00 C ATOM 0 H5' G A 17 -174.544-266.160-115.812 1.00 0.00 H new ATOM 0 H5'' G A 17 -175.636-267.519-115.986 1.00 0.00 H new ATOM 0 H4' G A 17 -174.653-265.932-117.952 1.00 0.00 H new ATOM 0 H3' G A 17 -176.075-268.591-118.061 1.00 0.00 H new ATOM 0 H2' G A 17 -175.309-269.109-120.214 1.00 0.00 H new ATOM 0 HO2' G A 17 -175.900-267.788-121.702 1.00 0.00 H new ATOM 0 H1' G A 17 -173.152-267.105-120.370 1.00 0.00 H new ATOM 0 H8 G A 17 -172.395-270.203-118.373 1.00 0.00 H new ATOM 0 H1 G A 17 -171.525-270.909-124.652 1.00 0.00 H new ATOM 0 H21 G A 17 -173.167-267.837-124.869 1.00 0.00 H new ATOM 0 H22 G A 17 -172.398-269.180-125.721 1.00 0.00 H new ATOM 224 P U A 18 -178.280-267.420-119.244 1.00 0.00 P ATOM 225 OP1 U A 18 -179.282-266.353-119.019 1.00 0.00 O ATOM 226 OP2 U A 18 -178.475-268.748-118.617 1.00 0.00 O ATOM 227 O5' U A 18 -178.115-267.639-120.843 1.00 0.00 O ATOM 228 C5' U A 18 -178.201-266.539-121.772 1.00 0.00 C ATOM 229 C4' U A 18 -178.210-267.027-123.243 1.00 0.00 C ATOM 230 O4' U A 18 -177.001-267.753-123.548 1.00 0.00 O ATOM 231 C3' U A 18 -179.395-267.946-123.563 1.00 0.00 C ATOM 232 O3' U A 18 -180.396-267.234-124.300 1.00 0.00 O ATOM 233 C2' U A 18 -178.823-269.089-124.388 1.00 0.00 C ATOM 234 O2' U A 18 -179.279-269.014-125.745 1.00 0.00 O ATOM 235 C1' U A 18 -177.301-268.936-124.331 1.00 0.00 C ATOM 236 N1 U A 18 -176.635-270.152-123.737 1.00 0.00 N ATOM 237 C2 U A 18 -175.971-271.036-124.595 1.00 0.00 C ATOM 238 O2 U A 18 -175.922-270.871-125.820 1.00 0.00 O ATOM 239 N3 U A 18 -175.360-272.123-123.998 1.00 0.00 N ATOM 240 C4 U A 18 -175.341-272.418-122.650 1.00 0.00 C ATOM 241 O4 U A 18 -174.760-273.421-122.244 1.00 0.00 O ATOM 242 C5 U A 18 -176.045-271.466-121.825 1.00 0.00 C ATOM 243 C6 U A 18 -176.662-270.384-122.374 1.00 0.00 C ATOM 0 H5' U A 18 -177.358-265.866-121.618 1.00 0.00 H new ATOM 0 H5'' U A 18 -179.107-265.966-121.574 1.00 0.00 H new ATOM 0 H4' U A 18 -178.291-266.125-123.849 1.00 0.00 H new ATOM 0 H3' U A 18 -179.876-268.315-122.657 1.00 0.00 H new ATOM 0 H2' U A 18 -179.144-270.054-123.996 1.00 0.00 H new ATOM 0 HO2' U A 18 -179.931-268.288-125.831 1.00 0.00 H new ATOM 0 HO3' U A 18 -181.159-267.825-124.471 1.00 0.00 H new ATOM 0 H1' U A 18 -176.910-268.834-125.343 1.00 0.00 H new ATOM 0 H3 U A 18 -174.874-272.773-124.616 1.00 0.00 H new ATOM 0 H5 U A 18 -176.083-271.614-120.756 1.00 0.00 H new ATOM 0 H6 U A 18 -177.184-269.691-121.731 1.00 0.00 H new TER 254 U A 18