14.DAT CALCULATIONS OF PURINE BASE RING TORSION ANGLES B#/CHN RES PU N9-C8 C8-N7 N7-C5 C5-C4 C4-N9 N9-C8 C4-N3 N3-C2 C2-N1 N1-C6 C6-C5 C5-C4 PUR2 C4-C5 C5-C4 BUTTERFLY GLY_RNG ------------------------------------------------------------------------------------------------------------------------ 2a G -179.968 -0.081 0.036 0.019 -0.068* 0.093* 0.046 -0.040 0.031 -0.019 0.020 -0.038 3a A 179.969 -0.007 0.007 -0.005 0.001 0.004 -0.021 0.044 -0.033 -0.005 0.023 -0.010 5a G 179.999 0.007 -0.003 -0.002 0.007 -0.009 0.032 -0.018 0.021 -0.030 0.039 -0.046 8a A -179.985 0.002 0.002 -0.005 0.005 -0.005 0.030 -0.076* 0.112* -0.089* 0.051 -0.023 10a A -179.983 -0.089 0.076 -0.037 -0.017 0.069 -0.035 -0.026 0.035 0.014 -0.063 0.079 11a G -179.953 -0.060 0.033 0.004 -0.040 0.062 0.004 0.020 -0.021 -0.002 0.023 -0.026 13a A 179.972 0.071 -0.076* 0.053 -0.008 -0.041 0.027 0.025 -0.015 -0.044 0.085 -0.082 16a A -179.992 0.035 -0.030 0.014 0.007 -0.028 -0.035 0.059 -0.038 -0.013 0.032 -0.007 18a G 179.972 0.011 -0.036 0.047 -0.041 0.019 0.033 -0.011 0.018 -0.039 0.056 -0.060 19a A -179.983 -0.028 0.029 -0.019 0.002 0.017 -0.029 0.036 -0.059 0.066 -0.060 0.044 21a G 179.975 0.000 0.003 -0.004 0.005 -0.003 -0.033 0.026 -0.037 0.043 -0.045 0.046 24a G 179.975 -0.018 0.038 -0.043 0.033 -0.009 -0.095* 0.040 0.001 0.002 -0.047 0.103 2a G -179.971 -179.988 0.009 -0.013 3a A -179.980 -179.969 0.038* 0.031 5a G 179.956 179.950 0.023 0.028 8a A 179.988 179.991 0.008 -0.016 10a A -179.956 -179.903 0.014 -0.002 11a G -179.987 -179.989 0.015 -0.029 13a A 179.952 179.878 0.010 0.014 16a A -179.991 179.994 0.031 -0.039 18a G 179.977 179.916 0.013 0.027 19a A -179.997 -179.973 0.022 -0.002 21a G -179.987 -179.979 0.015 0.018 24a G -179.986 -179.931 0.015 0.021 ------------------------------------------------------------------------------------------------------------------------ MEANS: 180.000 -0.014 0.007 0.002 -0.010 0.014 -0.006 0.007 0.001 -0.010 0.009 -0.002 STAND DEV 0.000 0.046 0.039 0.028 0.026 0.039 0.040 0.039 0.044 0.039 0.048 0.055 SAMPLE SIZE 12 11 12 12 12 12 12 12 12 12 12 12 MEANS: 180.002 180.000 0.018 0.003 STAND DEV 0.000 0.000 0.009 0.023 SAMPLE SIZE 12 12 12 12 ------------------------------------------------------------------------------------------------------------------------ 14.DAT CALCULATIONS OF PURINE BASE RING TORSION ANGLES B#/CHN RES PU N9-C8 C8-N7 N7-C5 C5-C4 C4-N9 N9-C8 C4-N3 N3-C2 C2-N1 N1-C6 C6-C5 C5-C4 PUR2 C4-C5 C5-C4 BUTTERFLY GLY_RNG ------------------------------------------------------------------------------------------------------------------------ **************** 2a G ** * 3a A 5a G 8a A *** 10a A 11a G 13a A * 16a A 18a G 19a A 21a G 24a G * ------------------------------------------------------------------------------------------------------------------------ 14.DAT CALCULATIONS OF PYRIMIDINE BASE RING TORSION ANGLES B#/CHN RES PY N1-C2 C2-N3 N3-C4 C4-C5 C5-C6 C6-N1 N1-C2 GLY_RNG PSU C5-C4 C4-N3 N3-C2 C2-N1 N1-C6 C6-C5 C5-C4 GLY_RNG ------------------------------------------------------------------------------------ 1a C -179.978 -0.020 0.043 -0.054 0.043 -0.022 0.009 0.021 4a C 179.967 -0.008 0.005 -0.015 0.028 -0.032 0.022 -0.043 6a T 179.980 0.085 -0.090 0.093 -0.103 0.100 -0.082 0.004 7a C 179.994 0.060 0.006 -0.021 -0.031 0.096 -0.112* 0.023 9a T 179.995 0.005 -0.022 0.049 -0.063 0.046 -0.014 -0.010 12a T 179.982 0.017 -0.062 0.045 0.014 -0.063 0.046 -0.013 14a C -179.986 0.049 -0.065 0.081 -0.083 0.071 -0.052 0.036 15a T -179.972 0.038 -0.051 0.060 -0.064 0.052 -0.035 0.047 17a T -179.986 -0.040 0.030 0.004 -0.024 0.013 0.018 -0.004 20a C -179.973 -0.065 0.084 -0.081 0.059 -0.043 0.044 0.006 22a T 179.954 0.021 0.021 -0.061 0.060 -0.016 -0.025 -0.043 23a C 179.942 0.061 -0.050 -0.006 0.052 -0.043 -0.016 -0.034 ------------------------------------------------------------------------------------ MEANS: 179.993 0.017 -0.013 0.008 -0.009 0.013 -0.016 -0.001 STAND DEV 0.000 0.043 0.050 0.055 0.057 0.055 0.047 0.028 SAMPLE SIZE 12 12 12 12 12 12 12 12 ------------------------------------------------------------------------------------ 14.DAT CALCULATIONS OF PYRIMIDINE BASE RING TORSION ANGLES B#/CHN RES PY N1-C2 C2-N3 N3-C4 C4-C5 C5-C6 C6-N1 N1-C2 GLY_RNG PSU C5-C4 C4-N3 N3-C2 C2-N1 N1-C6 C6-C5 C5-C4 GLY_RNG ------------------------------------------------------------------------------------ ******** 1a C 4a C 6a T 7a C * 9a T 12a T 14a C 15a T 17a T 20a C 22a T 23a C ------------------------------------------------------------------------------------ 14.DAT CALCULATIONS OF SUGAR RING TORSION ANGLES, PHASE AND AMPLITUDE B#/CHN RES O4*-C1* C1*-C2* C2*-C3* C3*-C4* C4*-O4* C5C4O4C1 PHASE TMAX B#/CHN RES T(0) T(1) T(2) T(3) T(4) PHASE TMAX ------------------------------------------------------------------------------------ 1a C -23.535 37.265 -36.405 23.280 -0.025 124.672 161.497 38.389 2a G -20.726 36.095 -37.181 25.719 -3.362 121.315 166.374 38.257 3a A -23.482 37.247 -36.453 23.354 -0.101 124.673 161.622 38.412 4a C -25.154 37.712 -35.663 21.630 2.052 126.767 158.477 38.337 5a G -25.289 37.728 -35.558 21.417 2.278 127.016 158.152 38.310 6a T -31.758 38.186 -30.418 12.433 12.124 136.901 143.357 37.910 7a C -23.983 37.451 -36.261 22.890 0.506 125.243 160.714 38.417 8a A -25.661 37.795 -35.332 20.986 2.781 127.537 157.406 38.269 9a T -28.839 38.276 -33.220 17.008 7.358 132.132 150.661 38.107 10a A -20.351 36.020 -37.391 26.132 -3.867 120.857 167.093 38.360 11a G -26.498 37.933 -34.790 19.959 3.981 128.773 155.652 38.186 12a T -31.720 38.111 -30.351 12.364 12.152 136.946 143.303 37.854 13a A -12.474* 32.116* -38.490 31.780* -12.475* 112.171* 179.838* 38.490 14a C -25.350 37.711 -35.462 21.293 2.400 127.122 157.968 38.256 15a T -31.788 38.150 -30.332 12.320 12.210 136.898 143.203 37.879 16a A -31.207 38.233 -31.023 13.373 11.195 135.964 144.837 37.948 17a T -29.168 38.180 -32.784 16.373 7.975 132.744 149.704 37.969 18a G -22.687 36.931 -36.678 24.063 -1.068 123.676 163.012 38.351 19a A -24.090 37.413 -36.127 22.684 0.715 125.380 160.426 38.343 20a C -24.417 37.526 -35.994 22.352 1.129 125.825 159.818 38.349 21a G -24.286 37.480 -36.052 22.508 0.949 125.695 160.081 38.346 22a T -30.104 38.234 -32.010 15.040 9.410 134.151 147.522 37.944 23a C -26.196 37.875 -34.976 20.307 3.569 128.271 156.264 38.208 24a G -23.228 37.125 -36.468 23.542 -0.385 124.366 162.019 38.341 ------------------------------------------------------------------------------------ MEANS: -25.500 37.366 -34.809 20.534 2.979 127.712 157.042 38.218 STAND DEV 4.303 1.246 2.364 4.801 5.773 5.796 8.562 0.190 SAMPLE SIZE 24 24 24 24 24 24 24 24 ------------------------------------------------------------------------------------ 14.DAT CALCULATIONS OF SUGAR RING TORSION ANGLES, PHASE AND AMPLITUDE B#/CHN RES O4*-C1* C1*-C2* C2*-C3* C3*-C4* C4*-O4* C5C4O4C1 PHASE TMAX B#/CHN RES T(0) T(1) T(2) T(3) T(4) PHASE TMAX ------------------------------------------------------------------------------------ ******** 1a C 2a G 3a A 4a C 5a G 6a T 7a C 8a A 9a T 10a A 11a G 12a T 13a A ** **** 14a C 15a T 16a A 17a T 18a G 19a A 20a C 21a G 22a T 23a C 24a G ------------------------------------------------------------------------------------ 14.DAT CALCULATIONS OF BACKBONE AND GLYCOSIDIC TORSION ANGLES B#/CHN RES P-O5* O5*-C5* C5*-C4* C4*-C3* C3*-O3* O3*-P O-C1*-N-C6/8 B#/CHN RES ALPHA BETA GAMMA DELTA EPSILON ZETA CHI B#/CHN RES OMEGA PHI PSI PSI' PHI' OMEGA' CHI --------------------------------------------------------------------------- 1a C 0.000 0.000 57.060 147.396 165.346*-101.091 66.391 2a G -62.230 -157.876* 45.706 149.971 176.222 -112.001 68.589 3a A -60.710 -173.381 49.444 147.395 -177.316 -120.303 69.296 4a C -60.991 177.725 51.881 145.703 -177.470 -113.699 63.165 5a G -63.490 -178.153 50.398 145.474 -177.518 -113.707 62.318 6a T -60.593 173.553 57.236 136.226 -176.957 -114.235 55.000* 7a C -62.559 -176.892 50.850 146.949 -179.411 -106.946 63.206 8a A -63.897 -174.709 47.425 144.951 -177.792 -118.825 67.407 9a T -56.112 175.174 51.046 140.887 -172.530 -126.475* 63.497 10a A -68.430 177.262 57.886 150.295 -179.922 -104.409 63.601 11a G -59.478 -171.590 40.045 143.902 -179.860 -111.695 62.138 12a T -58.247 179.289 51.835 136.127 0.000 0.000 56.056 13a A 0.000 0.000 -61.692* 156.164* 179.338 -108.915 68.540 14a C -66.847 -174.692 50.592 145.290 -179.765 -106.787 62.605 15a T -68.555 -173.234 52.488 136.238 -179.521 -99.562 58.916 16a A -68.986 -177.961 53.790 137.261 -177.586 -116.700 61.009 17a T -60.614 176.748 54.814 140.267 -171.002 -121.791 62.058 18a G -72.317 178.433 58.193 148.190 -179.874 -114.459 64.735 19a A -60.875 -179.898 53.718 146.829 -174.764 -121.863 65.988 20a C -59.954 176.173 51.547 146.534 -176.688 -108.487 61.268 21a G -70.471 -170.713 48.327 146.541 -175.842 -116.170 66.433 22a T -63.519 176.206 54.639 139.002 -177.782 -116.597 62.624 23a C -66.655 177.200 58.540 144.343 178.621 -105.182 60.054 24a G -70.685 -163.210* 47.614 147.625 0.000 0.000 69.188 --------------------------------------------------------------------------- MEANS: -63.919 182.521 47.224 144.565 181.269 247.277 63.503 STAND DEV 4.403 7.004 23.111 4.930 4.440 6.864 3.742 SAMPLE SIZE 22 22 24 24 22 22 24 --------------------------------------------------------------------------- 14.DAT CALCULATIONS OF BACKBONE AND GLYCOSIDIC TORSION ANGLES B#/CHN RES P-O5* O5*-C5* C5*-C4* C4*-C3* C3*-O3* O3*-P O-C1*-N-C6/8 B#/CHN RES ALPHA BETA GAMMA DELTA EPSILON ZETA CHI B#/CHN RES OMEGA PHI PSI PSI' PHI' OMEGA' CHI --------------------------------------------------------------------------- ******* 1a C * 2a G * 3a A 4a C 5a G 6a T * 7a C 8a A 9a T * 10a A 11a G 12a T 13a A ** 14a C 15a T 16a A 17a T 18a G 19a A 20a C 21a G 22a T 23a C 24a G * --------------------------------------------------------------------------- YOU FINAL TOTALS (EXCLUDING SUGAR, BACK, CHI TORSION ANGLES) FOR VALUES BEYOND TWO STANDARD DEVIATION FROM THE FILES '4' ARE: 1a C 1 * 2a G 4 **** 3a A 0 4a C 2 ** 5a G 1 * 6a T 3 *** 7a C 1 * 8a A 7 ******* 9a T 1 * 10a A 1 * 11a G 2 ** 12a T 2 ** 13a A 14 ************** 14a C 1 * 15a T 5 ***** 16a A 2 ** 17a T 1 * 18a G 2 ** 19a A 0 20a C 0 21a G 0 22a T 2 ** 23a C 1 * 24a G 3 *** 1 4.DAT CALCULATIONS OF SUGAR RING TORSION ANGLES, PHASE AND AMPLITUDE B#/CHN RES O4*-C1* C1*-C2* C2*-C3* C3*-C4* C4*-O4* C5C4O4C1 PHASE TMAX B#/CHN RES T(0) T(1) T(2) T(3) T(4) PHASE TMAX 1a C -23.535 37.265 -36.405 23.280 -0.025 124.672 161.497 38.389 c g+ g- c c s+ C2*ENDO 2a G -20.726 36.095 -37.181 25.719 -3.362 121.315 166.374 38.257 c g+ g- c c s+ C2*ENDO 3a A -23.482 37.247 -36.453 23.354 -0.101 124.673 161.622 38.412 c g+ g- c c s+ C2*ENDO 4a C -25.154 37.712 -35.663 21.630 2.052 126.767 158.477 38.337 c g+ g- c c s+ C2*ENDO 5a G -25.289 37.728 -35.558 21.417 2.278 127.016 158.152 38.310 c g+ g- c c s+ C2*ENDO 6a T -31.758 38.186 -30.418 12.433 12.124 136.901 143.357 37.910 g- g+ g- c c s+ C1*EXO-C2*ENDO 7a C -23.983 37.451 -36.261 22.890 0.506 125.243 160.714 38.417 c g+ g- c c s+ C2*ENDO 8a A -25.661 37.795 -35.332 20.986 2.781 127.537 157.406 38.269 c g+ g- c c s+ C2*ENDO 9a T -28.839 38.276 -33.220 17.008 7.358 132.132 150.661 38.107 c g+ g- c c s+ C1*EXO-C2*ENDO 10a A -20.351 36.020 -37.391 26.132 -3.867 120.857 167.093 38.360 c g+ g- c c s+ C2*ENDO 11a G -26.498 37.933 -34.790 19.959 3.981 128.773 155.652 38.186 c g+ g- c c s+ C2*ENDO 12a T -31.720 38.111 -30.351 12.364 12.152 136.946 143.303 37.854 g- g+ g- c c s+ C1*EXO-C2*ENDO 13a A -12.474 32.116 -38.490 31.780 -12.475 112.171 179.838 38.490 c g+ g- g+ c s+ C2*ENDO-C3*EXO 14a C -25.350 37.711 -35.462 21.293 2.400 127.122 157.968 38.256 c g+ g- c c s+ C2*ENDO 15a T -31.788 38.150 -30.332 12.320 12.210 136.898 143.203 37.879 g- g+ g- c c s+ C1*EXO-C2*ENDO 16a A -31.207 38.233 -31.023 13.373 11.195 135.964 144.837 37.948 g- g+ g- c c s+ C1*EXO-C2*ENDO 17a T -29.168 38.180 -32.784 16.373 7.975 132.744 149.704 37.969 c g+ g- c c s+ C1*EXO-C2*ENDO 18a G -22.687 36.931 -36.678 24.063 -1.068 123.676 163.012 38.351 c g+ g- c c s+ C2*ENDO 19a A -24.090 37.413 -36.127 22.684 0.715 125.380 160.426 38.343 c g+ g- c c s+ C2*ENDO 20a C -24.417 37.526 -35.994 22.352 1.129 125.825 159.818 38.349 c g+ g- c c s+ C2*ENDO 21a G -24.286 37.480 -36.052 22.508 0.949 125.695 160.081 38.346 c g+ g- c c s+ C2*ENDO 22a T -30.104 38.234 -32.010 15.040 9.410 134.151 147.522 37.944 g- g+ g- c c s+ C1*EXO-C2*ENDO 23a C -26.196 37.875 -34.976 20.307 3.569 128.271 156.264 38.208 c g+ g- c c s+ C2*ENDO 24a G -23.228 37.125 -36.468 23.542 -0.385 124.366 162.019 38.341 c g+ g- c c s+ C2*ENDO 1 4.DAT CALCULATIONS OF BACKBONE AND GLYCOSIDIC TORSION ANGLES B#/CHN RES P-O5* O5*-C5* C5*-C4* C4*-C3* C3*-O3* O3*-P O-C1*-N-C6/8 B#/CHN RES ALPHA BETA GAMMA DELTA EPSILON ZETA CHI B#/CHN RES OMEGA PHI PSI PSI' PHI' OMEGA' CHI 1a C 0.000 0.000 57.060 147.396 165.346 -101.091 66.391 g+ g+ g+ t t g- ANTI 2a G -62.230 -157.876 45.706 149.971 176.222 -112.001 68.589 g- t g+ t t g- ANTI 3a A -60.710 -173.381 49.444 147.395 -177.316 -120.303 69.296 g- t g+ t t t ANTI 4a C -60.991 177.725 51.881 145.703 -177.470 -113.699 63.165 g- t g+ t t g- ANTI 5a G -63.490 -178.153 50.398 145.474 -177.518 -113.707 62.318 g- t g+ t t g- ANTI 6a T -60.593 173.553 57.236 136.226 -176.957 -114.235 55.000 g- t g+ t t g- ANTI 7a C -62.559 -176.892 50.850 146.949 -179.411 -106.946 63.206 g- t g+ t t g- ANTI 8a A -63.897 -174.709 47.425 144.951 -177.792 -118.825 67.407 g- t g+ t t g- ANTI 9a T -56.112 175.174 51.046 140.887 -172.530 -126.475 63.497 g- t g+ t t t ANTI 10a A -68.430 177.262 57.886 150.295 -179.922 -104.409 63.601 g- t g+ t t g- ANTI 11a G -59.478 -171.590 40.045 143.902 -179.860 -111.695 62.138 g- t g+ t t g- ANTI 12a T -58.247 179.289 51.835 136.127 0.000 0.000 56.056 g- t g+ t g+ g+ ANTI 13a A 0.000 0.000 -61.692 156.164 179.338 -108.915 68.540 g+ g+ g- t t g- ANTI 14a C -66.847 -174.692 50.592 145.290 -179.765 -106.787 62.605 g- t g+ t t g- ANTI 15a T -68.555 -173.234 52.488 136.238 -179.521 -99.562 58.916 g- t g+ t t g- ANTI 16a A -68.986 -177.961 53.790 137.261 -177.586 -116.700 61.009 g- t g+ t t g- ANTI 17a T -60.614 176.748 54.814 140.267 -171.002 -121.791 62.058 g- t g+ t t t ANTI 18a G -72.317 178.433 58.193 148.190 -179.874 -114.459 64.735 g- t g+ t t g- ANTI 19a A -60.875 -179.898 53.718 146.829 -174.764 -121.863 65.988 g- t g+ t t t ANTI 20a C -59.954 176.173 51.547 146.534 -176.688 -108.487 61.268 g- t g+ t t g- ANTI 21a G -70.471 -170.713 48.327 146.541 -175.842 -116.170 66.433 g- t g+ t t g- ANTI 22a T -63.519 176.206 54.639 139.002 -177.782 -116.597 62.624 g- t g+ t t g- ANTI 23a C -66.655 177.200 58.540 144.343 178.621 -105.182 60.054 g- t g+ t t g- ANTI 24a G -70.685 -163.210 47.614 147.625 0.000 0.000 69.188 g- t g+ t g+ g+ ANTI