|||)) Welcome to CPL M0.16.0 |||\\ Renz Research, Inc. Loading the Space-group Database ... __________ \ ____ / \ \ / / \ \/ / \ / \/ Yield! .................................................... File /usr/local/rri/ccl/lib/symlib is open for read. ............................................................... The space-group #4 is loaded. File /usr/local/rri/ccl/lib/symlib read. SOURCE: cpl.io.coordinates.__init__ TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Coordinates file: ./1M5Q.pdb.sub ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ a = 83.322 angstrom b = 172.427 angstrom c = 148.108 angstrom alpha= 90 degree beta = 89.99 degree gamma= 90 degree P21 monoclinic No. 4 Positions: 2 position 1: x, y, z 1 0 0 0 0 1 0 0 0 0 1 0 position 2: -x, y+1/2, -z -1 0 0 0 0 1 0 0.5 0 0 -1 0 141 AA or 16.074 kDa per monomer Input substructure HETATM 425 SE MSE A 66 -5.772 -9.961 87.973 0.77 25.15 SE HETATM 569 SE MSE A 82 -11.320 -42.169 78.875 0.77 30.13 SE HETATM 684 SE MSE A 96 -27.081 -45.151 68.711 0.69 35.38 SE HETATM 1434 SE MSE B 66 -6.690 2.851 88.192 0.82 29.37 SE HETATM 1578 SE MSE B 82 -13.275 -24.231 107.304 0.81 29.73 SE HETATM 1693 SE MSE B 96 -28.455 -34.242 102.316 0.73 35.00 SE HETATM 2452 SE MSE C 66 -6.984 11.245 78.244 0.80 27.64 SE HETATM 2596 SE MSE C 82 -15.767 9.136 110.879 0.73 33.60 SE HETATM 2711 SE MSE C 96 -31.122 -1.103 114.959 0.79 44.26 SE HETATM 3470 SE MSE D 66 -6.500 8.596 65.587 0.72 25.21 SE HETATM 3614 SE MSE D 82 -16.611 32.694 87.143 0.66 37.54 SE HETATM 3729 SE MSE D 96 -32.738 29.320 96.353 0.67 47.56 SE HETATM 4488 SE MSE E 66 -5.590 -2.933 59.751 0.80 27.98 SE HETATM 4632 SE MSE E 82 -15.397 28.946 53.756 0.74 39.09 SE HETATM 4747 SE MSE E 96 -32.105 33.943 60.951 0.62 43.63 SE HETATM 5506 SE MSE F 66 -4.873 -14.692 65.152 0.78 24.81 SE HETATM 5650 SE MSE F 82 -13.390 0.376 35.855 0.81 32.78 SE HETATM 5765 SE MSE F 96 -29.977 9.495 35.822 0.71 45.83 SE HETATM 6524 SE MSE G 66 -4.949 -17.817 77.677 0.81 26.16 SE HETATM 6668 SE MSE G 82 -11.297 -31.153 47.186 0.86 32.12 SE HETATM 6783 SE MSE G 96 -27.544 -26.009 39.125 0.63 32.91 SE HETATM 7542 SE MSE H 66 -24.975 -6.542 59.359 0.89 26.65 SE HETATM 7686 SE MSE H 82 -27.062 -44.632 57.716 0.73 29.44 SE HETATM 7801 SE MSE H 96 -19.662 -57.524 48.761 0.68 35.39 SE HETATM 8571 SE MSE I 66 -25.876 5.755 63.358 0.77 25.61 SE HETATM 8715 SE MSE I 82 -28.076 -16.897 32.686 0.87 32.56 SE HETATM 8830 SE MSE I 96 -21.469 -16.965 16.746 0.53 53.20 SE HETATM 9600 SE MSE J 66 -26.516 10.355 75.548 0.81 28.55 SE HETATM 9744 SE MSE J 82 -30.775 19.995 38.798 0.76 39.07 SE HETATM 9859 SE MSE J 96 -24.758 32.194 28.211 0.65 63.98 SE HETATM10629 SE MSE K 66 -26.427 3.703 86.805 0.81 26.49 SE HETATM10773 SE MSE K 82 -32.618 38.217 71.275 0.80 46.47 SE HETATM10888 SE MSE K 96 -27.119 54.462 73.900 0.58 67.76 SE HETATM11658 SE MSE L 66 -25.526 -9.163 88.497 0.80 24.34 SE HETATM11802 SE MSE L 82 -32.728 24.118 106.079 0.82 45.76 SE HETATM11917 SE MSE L 96 -26.700 32.733 119.881 0.61 55.83 SE HETATM12676 SE MSE M 66 -24.665 -18.606 79.526 0.85 24.79 SE HETATM12820 SE MSE M 82 -30.301 -12.173 116.786 0.92 31.73 SE HETATM12935 SE MSE M 96 -23.290 -17.990 131.743 0.44 37.72 SE HETATM13705 SE MSE N 66 -24.408 -17.367 66.505 0.96 27.38 SE HETATM13849 SE MSE N 82 -27.835 -42.467 95.113 0.83 28.85 SE HETATM13964 SE MSE N 96 -20.195 -57.155 103.490 0.58 40.18 SE HETATM14734 SE MSE O 66 7.575 4.900 13.982 0.70 21.23 SE HETATM14878 SE MSE O 82 11.794 37.297 4.703 0.74 30.98 SE HETATM14993 SE MSE O 96 27.318 40.785 -5.624 0.49 28.05 SE HETATM15752 SE MSE P 66 9.052 -7.984 14.270 0.81 27.43 SE HETATM15896 SE MSE P 82 14.481 19.345 33.115 0.82 31.14 SE HETATM16011 SE MSE P 96 29.333 30.088 28.387 0.42 23.98 SE HETATM16770 SE MSE Q 66 9.616 -16.309 4.323 0.79 27.75 SE HETATM16914 SE MSE Q 82 18.473 -13.844 36.813 0.79 31.99 SE HETATM17029 SE MSE Q 96 33.389 -2.953 40.772 0.74 36.99 SE HETATM17788 SE MSE R 66 8.821 -13.742 -8.343 0.80 30.56 SE HETATM17932 SE MSE R 82 20.638 -37.547 13.074 0.72 38.24 SE HETATM18047 SE MSE R 96 36.454 -33.097 22.241 0.65 36.96 SE HETATM18806 SE MSE S 66 7.445 -2.272 -14.197 0.79 28.34 SE HETATM18950 SE MSE S 82 18.691 -33.665 -20.241 0.85 37.89 SE HETATM19065 SE MSE S 96 35.433 -37.916 -12.892 0.72 45.63 SE HETATM19824 SE MSE T 66 6.363 9.404 -8.874 0.74 25.70 SE HETATM19968 SE MSE T 82 15.138 -5.352 -38.112 0.70 28.91 SE HETATM20083 SE MSE T 96 32.155 -13.615 -38.368 0.75 42.04 SE HETATM20842 SE MSE U 66 6.358 12.646 3.672 0.76 27.90 SE HETATM20986 SE MSE U 82 11.931 26.118 -26.829 0.78 30.40 SE HETATM21101 SE MSE U 96 28.282 21.639 -35.150 0.72 35.09 SE HETATM21860 SE MSE V 66 25.907 14.219 5.370 0.85 24.56 SE HETATM22004 SE MSE V 82 32.543 8.020 42.218 0.42 20.73 SE HETATM22119 SE MSE V 96 24.822 13.600 57.592 0.59 38.57 SE HETATM22889 SE MSE W 66 25.599 12.992 -7.589 0.62 15.67 SE HETATM23033 SE MSE W 82 28.102 38.299 20.964 0.84 33.50 SE HETATM23148 SE MSE W 96 19.788 52.567 29.503 0.60 40.21 SE HETATM23918 SE MSE X 66 26.626 2.163 -14.822 0.82 23.92 SE HETATM24062 SE MSE X 82 27.228 40.212 -16.489 0.70 29.69 SE HETATM24177 SE MSE X 96 19.232 52.798 -25.411 0.65 35.21 SE HETATM24947 SE MSE Y 66 28.113 -10.144 -10.711 0.90 26.43 SE HETATM25091 SE MSE Y 82 29.122 12.514 -41.530 0.84 34.34 SE HETATM25206 SE MSE Y 96 21.882 12.544 -57.191 0.58 48.68 SE HETATM25976 SE MSE Z 66 29.042 -14.616 1.397 0.83 26.62 SE HETATM26120 SE MSE Z 82 33.448 -24.240 -35.361 0.78 36.38 SE HETATM26235 SE MSE Z 96 28.117 -36.727 -46.258 0.62 58.93 SE HETATM27005 SE MSE 1 66 28.742 -7.919 12.605 0.83 25.32 SE HETATM27149 SE MSE 1 82 36.659 -42.063 -2.936 0.81 41.40 SE HETATM27264 SE MSE 1 96 32.367 -58.741 -0.297 0.54 51.10 SE HETATM28023 SE MSE 2 66 27.332 4.919 14.302 0.81 24.46 SE HETATM28167 SE MSE 2 82 36.336 -27.857 31.870 0.76 36.51 SE HETATM28282 SE MSE 2 96 31.110 -36.780 45.978 0.57 56.33 SE SOURCE: ncsymm.py TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 0 1 2 3 4 5 6 7 8 9 10 11 12 _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ 22889 10629 21860 24947 23918 25976 13705 7542 27005 12676 8571 28023 11658 24062 11802 12820 26120 25091 27149 8715 [0]28167 7686 9744 22004 23033 20986 [1] 1578 18950 19968 17932 6668 5650 16914 2596 4632 15896 14878 14993 3729 2711 20083 21101 19065 684 6783 18047 4747 5765 17029 16011 24177 11917 12935 26235 25206 27264 7801 8830 28282 22119 9859 [2] [3] 19824 [4] 425 17788 1434 16770 5506 4488 15752 18806 3470 6524 20842 13 _____ 9600 10773 3614 [5] 10888 2452 Sites in each row are related by NCS. Sites in each column belong to a rigid nominal monomer. Site 0 22889 25.5990 12.9920 -7.5890 Polar 0.0000 0.0000 0.0000 Matrix 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 Vector 0.0000 0.0000 0.0000 Site 1 10629 -26.4270 3.7030 86.8050 Polar -13.7786 68.8984 176.3313 Matrix -0.9833 -0.1806 0.0241 -0.1522 0.8867 0.4367 -0.1002 0.4257 -0.8993 Vector 32.6598 18.9794 3.4657 Site 2 21860 25.9070 14.2190 5.3700 Polar -83.6282 -178.0377 51.4076 Matrix 0.9949 0.0681 0.0740 0.0149 0.6284 -0.7777 -0.0995 0.7749 0.6242 Vector 0.1385 -0.3167 2.5781 Site 3 24947 28.1130 -10.1440 -10.7110 Polar 96.3720 -178.0741 102.7956 Matrix 0.9836 0.1021 -0.1487 0.1672 -0.2064 0.9641 0.0677 -0.9731 -0.2201 Vector 0.4333 -4.3526 -1.6361 Site 4 23918 26.6260 2.1630 -14.8220 Polar -96.3718 1.9624 51.4076 Matrix 0.9949 0.0149 -0.0995 0.0681 0.6284 0.7749 0.0740 -0.7777 0.6242 Vector 0.1233 -1.8081 -1.8659 Site 5 25976 29.0420 -14.6160 1.3970 Polar -96.3481 1.8498 154.2320 Matrix 0.9748 0.1948 -0.1086 0.2227 -0.8773 0.4251 -0.0125 -0.4386 -0.8986 Vector 0.6876 166.6911 0.4842 Site 6 13705 -24.4080 -17.3670 66.5050 Polar -89.9510 90.2279 177.4296 Matrix -0.9990 -0.0448 0.0080 0.0449 -0.9990 0.0015 0.0079 0.0019 1.0000 Vector 9.6218 166.7328 -74.4830 Site 7 7542 -24.9750 -6.5420 59.3590 Polar -115.5360 92.7054 179.0322 Matrix -0.9962 -0.0519 0.0695 -0.0215 -0.6282 -0.7777 0.0840 -0.7763 0.6247 Vector 10.8009 104.5355 57.7560 Site 8 27005 28.7420 -7.9190 12.6050 Polar 83.6519 1.8498 154.2320 Matrix 0.9748 0.2227 -0.0125 0.1948 -0.8773 -0.4386 -0.1086 0.4251 -0.8986 Vector -37.7851 146.3209 -70.3499 Site 9 12676 -24.6650 -18.6060 79.5260 Polar -64.3560 87.8310 176.1822 Matrix -0.9955 -0.0895 -0.0326 0.0305 -0.6236 0.7811 -0.0902 0.7766 0.6235 Vector 1.8050 167.1692 -71.6201 Site 10 8571 -25.8760 5.7550 63.3580 Polar 38.9655 96.5381 179.0872 Matrix -0.9896 -0.1014 0.1019 -0.1213 0.2091 -0.9703 0.0771 -0.9726 -0.2193 Vector 19.1494 135.1316 91.8556 Site 11 28023 27.3320 4.9190 14.3020 Polar 83.6280 1.9259 102.7956 Matrix 0.9836 0.1672 0.0677 0.1021 -0.2064 -0.9731 -0.1487 0.9641 -0.2201 Vector 0.4124 -2.5349 3.9006 Site 12 11658 -25.5260 -9.1630 88.4970 Polar -38.8203 83.8950 175.8410 Matrix -0.9885 -0.1490 -0.0265 -0.0585 0.2151 0.9748 -0.1395 0.9652 -0.2213 Vector 27.3328 132.3510 -88.6048 Site 13 9600 -26.5160 10.3550 75.5480 Polar -13.9046 -68.8782 177.4402 Matrix -0.9840 -0.1580 0.0822 -0.1780 0.8846 -0.4311 -0.0045 -0.4388 -0.8986 Vector 28.7615 20.0881 1.9576 Sites not related by NCS: 569 1693 13849 13964 14734 23148 Missing sites completed [4] 24.4912 22.4745 14.8116 [5] -5.0266 53.7258 -11.0112 [2] 26.4372 13.2573 57.5339 [3] 1.1310 117.8092 -34.7048 [0] -19.5588 91.5121 18.5268 [1] 15.5654 28.6068 37.5155 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~