13.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 ------------------------------------------------------------------------------------------------------------------------ 1a G -179.995 -0.070 0.077 -0.056 0.014 0.035 -0.075 0.037 -0.002 -0.002 -0.029 0.075 2a G -179.979 0.001 0.013 -0.022 0.023 -0.015 -0.004 0.009 -0.004 -0.005 0.009 -0.005 3a A 179.971 0.057 -0.059 0.039 -0.004 -0.035 0.038 0.008 -0.008 -0.034 0.071 -0.079 4a G -179.984 -0.039 0.009 0.023 -0.046* 0.053 0.070 -0.042 -0.027 0.068 -0.042 -0.026 5a G 179.981 -0.065 0.057 -0.028 -0.010 0.047 -0.067 0.067 -0.061 0.040 -0.034 0.055 6a A -179.936 -0.002 0.030 -0.045 0.042 -0.026 -0.039 0.019 0.015 -0.031 0.014 0.024 7a G -179.998 0.040 -0.053 0.046 -0.023 -0.011 0.022 0.004 0.030 -0.077* 0.094* -0.077 8a A -179.993 -0.006 0.001 0.004 -0.008 0.009 -0.018 0.045 -0.061 0.044 -0.022 0.010 9a A 179.998 0.021 -0.002 -0.017 0.029 -0.033 -0.012 0.024 -0.031 0.021 -0.011 0.007 10a G 179.984 0.038 -0.030 0.012 0.011 -0.031 0.037 0.015 -0.038 0.008 0.038 -0.066 11a A 179.977 0.046 -0.029 0.003 0.024 -0.045 0.056 -0.051 0.011 0.029 -0.023 -0.023 12a A -179.958 -0.038 0.054 -0.049 0.024 0.009 -0.058 0.080 -0.095* 0.074 -0.055 0.051 1a G -179.987 -179.918 0.004 0.023 2a G 179.979 -179.999 0.012 -0.005 3a A 179.948 179.891 0.018 0.031 4a G -179.946 -179.962 0.013 -0.016 5a G -179.976 -179.937 0.007 0.041 6a A 179.965 -179.988 0.013 -0.048 7a G 179.957 179.893 0.006 -0.013 8a A -179.974 -179.973 0.017 -0.017 9a A 179.998 -179.981 0.012 0.001 10a G 179.976 179.957 0.022 0.027 11a A -179.988 -179.990 0.012 0.011 12a A -179.975 -179.911 0.021 -0.025 ------------------------------------------------------------------------------------------------------------------------ MEANS: 180.006 -0.001 0.006 -0.008 0.006 -0.004 -0.004 0.018 -0.023 0.011 0.001 -0.005 STAND DEV 0.000 0.042 0.042 0.033 0.024 0.032 0.047 0.037 0.035 0.042 0.044 0.050 SAMPLE SIZE 12 12 12 12 12 12 12 12 12 12 12 12 MEANS: 179.998 180.007 0.013 0.001 STAND DEV 0.000 0.000 0.005 0.025 SAMPLE SIZE 12 12 12 12 ------------------------------------------------------------------------------------------------------------------------ 13.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 ------------------------------------------------------------------------------------------------------------------------ **************** 1a G 2a G 3a A 4a G * 5a G 6a A 7a G ** 8a A 9a A 10a G 11a A 12a A * ------------------------------------------------------------------------------------------------------------------------ 13.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 ------------------------------------------------------------------------------------ 13a T 179.975 0.027 -0.010 -0.037 0.069 -0.053 0.004 -0.013 14a T 179.976 -0.004 0.011 -0.017 0.018 -0.010 0.003 -0.031 15a C 179.983 -0.036 0.018 -0.031 0.062 -0.082 0.068 -0.035 16a T -179.997 0.007 -0.037 0.057 -0.052 0.021 0.003 0.002 17a T -179.999 -0.027 -0.003 0.029 -0.024 -0.008 0.033 -0.014 18a C 179.987 0.081 -0.065 0.025 0.000 0.014 -0.057 0.028 19a T -179.981 -0.045 0.074 -0.073 0.051 -0.021 0.015 0.007 20a C -179.983 -0.065 0.018 -0.009 0.047 -0.093 0.103* -0.010 21a C 179.983 -0.038 0.064 -0.040 -0.009 0.035 -0.011 -0.043 22a T 179.972 0.017 -0.003 0.003 -0.021 0.037 -0.033 -0.030 23a C 179.989 0.074 -0.066 0.023 0.013 -0.007 -0.039 0.029 24a C 179.991 0.027 0.012 -0.037 0.025 0.012 -0.040 0.006 ------------------------------------------------------------------------------------ MEANS: 179.991 0.001 0.001 -0.009 0.016 -0.013 0.004 -0.009 STAND DEV 0.000 0.044 0.041 0.036 0.037 0.041 0.045 0.023 SAMPLE SIZE 12 12 12 12 11 12 12 12 ------------------------------------------------------------------------------------ 13.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 ------------------------------------------------------------------------------------ ******** 13a T 14a T 15a C 16a T 17a T 18a C 19a T 20a C * 21a C 22a T 23a C 24a C ------------------------------------------------------------------------------------ 13.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 G -14.816* 33.406* -38.332 30.261* -10.019* 114.676* 176.148* 38.419 2a G -25.524 37.761 -35.398 21.138 2.607 127.341 157.667 38.269 3a A -27.001 38.014 -34.468 19.322 4.692 129.469 154.594 38.158 4a G -25.521 37.746 -35.384 21.129 2.623 127.341 157.656 38.257 5a G -23.449 37.198 -36.394 23.340 -0.111 124.659 161.630 38.348 6a A -23.552 37.254 -36.389 23.285 -0.014 124.788 161.485 38.376 7a G -25.419 37.781 -35.533 21.329 2.434 127.194 157.946 38.339 8a A -22.434 36.854 -36.765 24.285 -1.353 123.387 163.438 38.356 9a A -24.211 37.496 -36.132 22.627 0.814 125.604 160.265 38.387 10a G -24.488 37.568 -36.018 22.353 1.168 125.937 159.761 38.388 11a A -24.087 37.457 -36.191 22.745 0.664 125.379 160.491 38.395 12a A -25.573 37.761 -35.343 21.051 2.689 127.368 157.538 38.245 13a T -24.348 37.481 -35.985 22.398 1.054 125.798 159.920 38.314 14a T -29.842 38.281 -32.323 15.515 8.950 133.703 148.251 38.011 15a C -27.252 38.061 -34.354 19.084 5.023 129.745 154.139 38.178 16a T -32.621* 37.854 -29.104* 10.598* 13.862* 138.629* 140.538* 37.697* 17a T -31.396 38.145 -30.718* 12.957 11.565 136.284 144.214 37.867* 18a C -22.914 37.002 -36.601 23.840 -0.769 123.977 162.597 38.357 19a T -29.801 38.289 -32.424 15.630 8.846 133.549 148.435 38.054 20a C -26.095 37.905 -35.126 20.517 3.367 128.110 156.570 38.283 21a C -25.070 37.656 -35.625 21.634 2.008 126.749 158.540 38.279 22a T -28.499 38.197 -33.423 17.418 6.867 131.565 151.373 38.077 23a C -23.523 37.265 -36.412 23.311 -0.066 124.696 161.539 38.387 24a C -22.753 36.984 -36.675 24.024 -1.001 123.699 162.906 38.370 ------------------------------------------------------------------------------------ MEANS: -25.425 37.476 -35.047 20.825 2.746 127.485 157.402 38.242 STAND DEV 3.496 0.940 2.055 4.033 4.775 4.776 7.089 0.180 SAMPLE SIZE 24 24 24 24 24 24 24 24 ------------------------------------------------------------------------------------ 13.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 G ** **** 2a G 3a A 4a G 5a G 6a A 7a G 8a A 9a A 10a G 11a A 12a A 13a T 14a T 15a C 16a T * ****** 17a T * * 18a C 19a T 20a C 21a C 22a T 23a C 24a C ------------------------------------------------------------------------------------ 13.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 G 0.000 0.000 60.222* 154.574* 166.634*-104.690 77.875* 2a G -57.829 -169.665 47.487 145.185 173.544 -107.827 65.336 3a A -59.610 -175.182 53.154 143.287 -178.178 -122.793 64.810 4a G -58.165 175.196 54.950 145.171 -178.599 -116.076 58.669 5a G -60.908 -177.216 53.322 147.405 -177.089 -118.085 63.527 6a A -63.689 179.290 55.533 147.281 -178.230 -117.110 65.752 7a G -65.620 -176.593 52.561 145.292 -176.935 -117.393 60.404 8a A -67.122 -177.721 56.983 148.413 178.994 -109.891 66.044 9a A -60.588 -173.022 45.925 146.646 -175.647 -119.476 68.129 10a G -63.037 -179.108 49.575 146.314 -175.362 -117.934 62.475 11a A -62.406 179.679 52.461 146.811 -178.444 -114.926 66.450 12a A -61.618 -178.596 50.238 145.132 0.000 0.000 63.112 13a T 0.000 0.000 55.776 146.471 -176.424 -106.810 53.106 14a T -67.392 -175.717 52.019 139.389 179.254 -109.742 61.498 15a C -65.604 -177.607 54.899 143.087 179.766 -105.328 59.472 16a T -62.608 -177.737 50.834 134.418* 179.792 -108.928 57.461 17a T -60.803 -179.062 51.693 136.866 178.503 -113.806 59.874 18a C -53.731*-178.597 47.298 147.896 167.058* -96.998* 62.763 19a T -71.192*-161.032* 52.964 139.566 179.821 -118.605 62.144 20a C -60.705 174.902 57.701 144.456 -178.301 -116.803 59.014 21a C -61.517 -179.808 54.241 145.653 -179.616 -113.770 55.674 22a T -59.120 177.303 56.635 141.367 -176.560 -119.900 56.472 23a C -62.207 179.458 53.992 147.366 -178.845 -109.158 60.712 24a C -67.538 -166.215 46.036 148.135 0.000 0.000 63.428 --------------------------------------------------------------------------- MEANS: -62.410 182.861 52.771 144.841 179.779 246.998 62.258 STAND DEV 3.805 5.498 3.623 4.119 4.713 6.152 4.870 SAMPLE SIZE 22 22 24 24 22 22 24 --------------------------------------------------------------------------- 13.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 G *** * 2a G 3a A 4a G 5a G 6a A 7a G 8a A 9a A 10a G 11a A 12a A 13a T 14a T 15a C 16a T * 17a T 18a C * ** 19a T ** 20a C 21a C 22a T 23a C 24a C --------------------------------------------------------------------------- YOU FINAL TOTALS (EXCLUDING SUGAR, BACK, CHI TORSION ANGLES) FOR VALUES BEYOND TWO STANDARD DEVIATION FROM THE FILES '3' ARE: 1a G 14 ************** 2a G 1 * 3a A 2 ** 4a G 2 ** 5a G 0 6a A 2 ** 7a G 3 *** 8a A 0 9a A 0 10a G 1 * 11a A 2 ** 12a A 1 * 13a T 0 14a T 0 15a C 1 * 16a T 12 ************ 17a T 4 **** 18a C 3 *** 19a T 2 ** 20a C 1 * 21a C 1 * 22a T 1 * 23a C 0 24a C 1 * 1 3.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 G -14.816 33.406 -38.332 30.261 -10.019 114.676 176.148 38.419 c g+ g- g+ c s+ C2*ENDO-C3*EXO 2a G -25.524 37.761 -35.398 21.138 2.607 127.341 157.667 38.269 c g+ g- c c s+ C2*ENDO 3a A -27.001 38.014 -34.468 19.322 4.692 129.469 154.594 38.158 c g+ g- c c s+ C2*ENDO 4a G -25.521 37.746 -35.384 21.129 2.623 127.341 157.656 38.257 c g+ g- c c s+ C2*ENDO 5a G -23.449 37.198 -36.394 23.340 -0.111 124.659 161.630 38.348 c g+ g- c c s+ C2*ENDO 6a A -23.552 37.254 -36.389 23.285 -0.014 124.788 161.485 38.376 c g+ g- c c s+ C2*ENDO 7a G -25.419 37.781 -35.533 21.329 2.434 127.194 157.946 38.339 c g+ g- c c s+ C2*ENDO 8a A -22.434 36.854 -36.765 24.285 -1.353 123.387 163.438 38.356 c g+ g- c c s+ C2*ENDO 9a A -24.211 37.496 -36.132 22.627 0.814 125.604 160.265 38.387 c g+ g- c c s+ C2*ENDO 10a G -24.488 37.568 -36.018 22.353 1.168 125.937 159.761 38.388 c g+ g- c c s+ C2*ENDO 11a A -24.087 37.457 -36.191 22.745 0.664 125.379 160.491 38.395 c g+ g- c c s+ C2*ENDO 12a A -25.573 37.761 -35.343 21.051 2.689 127.368 157.538 38.245 c g+ g- c c s+ C2*ENDO 13a T -24.348 37.481 -35.985 22.398 1.054 125.798 159.920 38.314 c g+ g- c c s+ C2*ENDO 14a T -29.842 38.281 -32.323 15.515 8.950 133.703 148.251 38.011 c g+ g- c c s+ C1*EXO-C2*ENDO 15a C -27.252 38.061 -34.354 19.084 5.023 129.745 154.139 38.178 c g+ g- c c s+ C2*ENDO 16a T -32.621 37.854 -29.104 10.598 13.862 138.629 140.538 37.697 g- g+ c c c s+ C1*EXO-C2*ENDO 17a T -31.396 38.145 -30.718 12.957 11.565 136.284 144.214 37.867 g- g+ g- c c s+ C1*EXO-C2*ENDO 18a C -22.914 37.002 -36.601 23.840 -0.769 123.977 162.597 38.357 c g+ g- c c s+ C2*ENDO 19a T -29.801 38.289 -32.424 15.630 8.846 133.549 148.435 38.054 c g+ g- c c s+ C1*EXO-C2*ENDO 20a C -26.095 37.905 -35.126 20.517 3.367 128.110 156.570 38.283 c g+ g- c c s+ C2*ENDO 21a C -25.070 37.656 -35.625 21.634 2.008 126.749 158.540 38.279 c g+ g- c c s+ C2*ENDO 22a T -28.499 38.197 -33.423 17.418 6.867 131.565 151.373 38.077 c g+ g- c c s+ C1*EXO-C2*ENDO 23a C -23.523 37.265 -36.412 23.311 -0.066 124.696 161.539 38.387 c g+ g- c c s+ C2*ENDO 24a C -22.753 36.984 -36.675 24.024 -1.001 123.699 162.906 38.370 c g+ g- c c s+ C2*ENDO 1 3.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 G 0.000 0.000 60.222 154.574 166.634 -104.690 77.875 g+ g+ g+ t t g- ANTI 2a G -57.829 -169.665 47.487 145.185 173.544 -107.827 65.336 g- t g+ t t g- ANTI 3a A -59.610 -175.182 53.154 143.287 -178.178 -122.793 64.810 g- t g+ t t t ANTI 4a G -58.165 175.196 54.950 145.171 -178.599 -116.076 58.669 g- t g+ t t g- ANTI 5a G -60.908 -177.216 53.322 147.405 -177.089 -118.085 63.527 g- t g+ t t g- ANTI 6a A -63.689 179.290 55.533 147.281 -178.230 -117.110 65.752 g- t g+ t t g- ANTI 7a G -65.620 -176.593 52.561 145.292 -176.935 -117.393 60.404 g- t g+ t t g- ANTI 8a A -67.122 -177.721 56.983 148.413 178.994 -109.891 66.044 g- t g+ t t g- ANTI 9a A -60.588 -173.022 45.925 146.646 -175.647 -119.476 68.129 g- t g+ t t g- ANTI 10a G -63.037 -179.108 49.575 146.314 -175.362 -117.934 62.475 g- t g+ t t g- ANTI 11a A -62.406 179.679 52.461 146.811 -178.444 -114.926 66.450 g- t g+ t t g- ANTI 12a A -61.618 -178.596 50.238 145.132 0.000 0.000 63.112 g- t g+ t g+ g+ ANTI 13a T 0.000 0.000 55.776 146.471 -176.424 -106.810 53.106 g+ g+ g+ t t g- ANTI 14a T -67.392 -175.717 52.019 139.389 179.254 -109.742 61.498 g- t g+ t t g- ANTI 15a C -65.604 -177.607 54.899 143.087 179.766 -105.328 59.472 g- t g+ t t g- ANTI 16a T -62.608 -177.737 50.834 134.418 179.792 -108.928 57.461 g- t g+ t t g- ANTI 17a T -60.803 -179.062 51.693 136.866 178.503 -113.806 59.874 g- t g+ t t g- ANTI 18a C -53.731 -178.597 47.298 147.896 167.058 -96.998 62.763 g- t g+ t t g- ANTI 19a T -71.192 -161.032 52.964 139.566 179.821 -118.605 62.144 g- t g+ t t g- ANTI 20a C -60.705 174.902 57.701 144.456 -178.301 -116.803 59.014 g- t g+ t t g- ANTI 21a C -61.517 -179.808 54.241 145.653 -179.616 -113.770 55.674 g- t g+ t t g- ANTI 22a T -59.120 177.303 56.635 141.367 -176.560 -119.900 56.472 g- t g+ t t g- ANTI 23a C -62.207 179.458 53.992 147.366 -178.845 -109.158 60.712 g- t g+ t t g- ANTI 24a C -67.538 -166.215 46.036 148.135 0.000 0.000 63.428 g- t g+ t g+ g+ ANTI