12.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 A 179.993 0.012 -0.004 -0.004 0.011 -0.015 -0.025 0.010 0.042 -0.078 0.065 -0.013 3a A -179.978 -0.030 0.004 0.022 -0.039 0.044 0.027 0.019 -0.057 0.048 -0.010 -0.031 4a G -179.997 0.032 -0.042 0.037 -0.018 -0.009 0.030 0.009 -0.046 0.038 -0.001 -0.035 5a A -179.981 0.016 -0.010 0.000 0.009 -0.016 0.040 -0.022 -0.006 0.019 -0.004 -0.029 6a A -179.981 -0.065 0.032 0.010 -0.048 0.073* 0.060 -0.061 0.011 0.046 -0.045 -0.010 7a G -179.991 0.021 -0.025 0.019 -0.007 -0.009 0.056 -0.073 0.079 -0.050 0.028 -0.036 8a A 179.950 -0.049 0.063 -0.053 0.021 0.019 -0.095 0.061 -0.083 0.120* -0.146* 0.144* 9a A 179.963 0.050 -0.048 0.029 0.001 -0.033 0.036 -0.011 0.009 -0.025 0.045 -0.054 10a G -179.965 0.044 -0.050 0.038 -0.012 -0.020 0.080 -0.036 -0.008 0.015 0.023 -0.077 11a A 179.982 0.020 -0.019 0.011 0.001 -0.014 -0.020 0.037 -0.065 0.068 -0.053 0.031 12a A 179.968 -0.026 0.050 -0.054 0.036 -0.006 -0.026 -0.024 0.045 -0.017 -0.024 0.049 1a G -179.987 -179.918 0.004 0.023 2a A 179.948 179.942 0.017 0.019 3a A -179.977 -179.999 0.008 -0.015 4a G 179.989 179.943 0.017 -0.014 5a A -179.986 -179.984 0.022 -0.023 6a A -179.945 -179.946 0.010 -0.008 7a G 179.972 179.943 0.023 -0.012 8a A -179.928 -179.850 0.024 0.046 9a A 179.953 179.908 0.024 0.041 10a G 179.963 179.910 0.029 -0.036 11a A -179.988 -180.000 0.017 0.002 12a A -179.977 -179.906 0.025 0.045 ------------------------------------------------------------------------------------------------------------------------ MEANS: 179.997 -0.004 0.002 0.000 -0.003 0.004 0.007 -0.005 -0.007 0.015 -0.013 0.001 STAND DEV 0.000 0.040 0.042 0.035 0.023 0.030 0.053 0.039 0.047 0.052 0.053 0.060 SAMPLE SIZE 12 12 12 11 12 12 12 12 12 12 12 12 MEANS: 180.003 180.004 0.018 0.006 STAND DEV 0.000 0.088 0.007 0.027 SAMPLE SIZE 12 12 12 12 ------------------------------------------------------------------------------------------------------------------------ 12.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 A 3a A 4a G 5a A 6a A * 7a G 8a A *** 9a A 10a G 11a A 12a A ------------------------------------------------------------------------------------------------------------------------ 12.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 179.981 0.043 -0.027 0.009 -0.012 0.030 -0.042 -0.005 14a T -179.989 -0.076 0.040 0.009 -0.017 -0.022 0.065 -0.023 15a C -179.970 -0.049 -0.009 0.045 -0.024 -0.031 0.071 0.007 16a T 179.989 0.011 -0.016 0.020 -0.021 0.016 -0.010 -0.010 17a T -179.994 -0.027 0.021 -0.040 0.072 -0.080 0.053 0.003 18a C -179.984 -0.060 0.077 -0.069* 0.045 -0.030 0.037 -0.008 19a T -179.970 -0.046 0.068 -0.024 -0.037 0.061 -0.019 0.011 20a T -179.995 0.003 -0.023 0.053 -0.068 0.048 -0.014 0.002 21a C 179.987 0.006 -0.025 0.043 -0.041 0.023 -0.004 -0.018 22a T 179.970 0.036 -0.040 -0.006 0.054 -0.060 0.014 -0.016 23a T 179.942 0.039 -0.056 0.022 0.026 -0.045 0.013 -0.053* 24a C 179.993 0.080 -0.053 0.020 -0.014 0.040 -0.075 0.035* ------------------------------------------------------------------------------------ MEANS: 179.997 -0.003 -0.004 0.007 -0.003 -0.004 0.007 -0.006 STAND DEV 0.000 0.046 0.043 0.035 0.041 0.044 0.042 0.021 SAMPLE SIZE 12 12 12 12 12 12 12 12 ------------------------------------------------------------------------------------ 12.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 T 21a C 22a T 23a T * 24a C * ------------------------------------------------------------------------------------ 12.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 -15.113* 33.527* -38.270 30.035* -9.682* 114.934* 175.668* 38.380 2a A -25.426 37.765 -35.483 21.268 2.455 127.151 157.885 38.301 3a A -24.378 37.538 -36.052 22.456 1.038 125.818 159.949 38.379 4a G -24.525 37.538 -35.926 22.251 1.266 126.061 159.619 38.325 5a A -21.646 36.522 -36.976 24.975 -2.305 122.416 164.815 38.314 6a A -24.829 37.598 -35.784 21.920 1.672 126.367 159.044 38.318 7a G -26.632 38.004 -34.789 19.867 4.113 128.897 155.461 38.243 8a A -27.734 38.155 -34.044 18.486 5.697 130.455 153.125 38.167 9a A -25.056 37.631 -35.621 21.619 1.994 126.724 158.556 38.271 10a G -24.867 37.633 -35.759 21.873 1.713 126.502 158.957 38.314 11a A -24.115 37.462 -36.189 22.738 0.678 125.420 160.466 38.399 12a A -18.895 35.369* -37.724 27.284 -5.517 119.184 169.526 38.363 13a T -24.692 37.540 -35.818 22.027 1.506 126.248 159.274 38.296 14a T -28.880 38.192 -33.082 16.840 7.492 132.234 150.449 38.029 15a C -25.747 37.822 -35.290 20.884 2.902 127.706 157.231 38.272 16a T -27.943 38.188 -33.899 18.202 6.032 130.816 152.651 38.165 17a T -27.035 38.028 -34.480 19.325 4.738 129.455 154.562 38.181 18a C -26.824 38.023 -34.649 19.625 4.398 129.184 155.047 38.217 19a T -28.744 38.192 -33.194 17.025 7.277 132.026 150.760 38.041 20a T -26.782 38.030 -34.710 19.687 4.338 129.096 155.155 38.250 21a C -24.526 37.574 -35.999 22.312 1.222 125.967 159.688 38.386 22a T -31.899 38.138 -30.209* 12.146* 12.392* 137.141* 142.913* 37.870* 23a T -30.255 38.254 -31.924 14.852 9.633 134.368 147.212 37.974 24a C -27.312 38.108 -34.379 19.059 5.066 129.798 154.078 38.225 ------------------------------------------------------------------------------------ MEANS: -25.577 37.535 -35.010 20.698 2.922 127.665 157.170 38.237 STAND DEV 3.415 1.036 1.724 3.658 4.487 4.507 6.618 0.137 SAMPLE SIZE 24 24 24 24 24 24 24 24 ------------------------------------------------------------------------------------ 12.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 A 3a A 4a G 5a A 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 T 21a C 22a T ****** 23a T 24a C ------------------------------------------------------------------------------------ 12.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 56.519 154.383* 172.762*-107.256 71.591* 2a A -57.889 -170.873 45.154* 145.336 -179.423 -115.237 69.375 3a A -53.399 -179.571 44.249* 146.474 -178.524 -119.053 68.966 4a G -64.728 -179.688 54.160 146.260 -179.235 -117.621 61.250 5a A -58.907 179.897 54.329 149.054 -179.924 -120.835 66.699 6a A -60.168 171.306 61.236 146.010 179.713 -114.278 58.238 7a G -61.008 -178.037 54.971 143.750 -178.051 -115.319 55.876 8a A -53.549 173.650 55.384 142.455 -177.560 -121.769 58.782 9a A -64.087 172.717 64.256 145.707 -176.660 -122.939 56.797 10a G -56.577 176.383 55.542 145.861 178.519 -109.657 54.960 11a A -55.431 -179.312 54.204 146.834 -170.453*-137.059* 65.579 12a A -60.659 170.717 55.739 151.475 0.000 0.000 59.086 13a T 0.000 0.000 57.348 146.127 178.499 -105.919 61.909 14a T -63.528 177.000 58.330 140.730 -171.868*-131.369 61.913 15a C -59.103 163.952* 60.700 144.817 177.499 -104.507 53.016 16a T -59.886 -173.401 53.070 142.072 -178.005 -120.126 53.551 17a T -50.479* 172.743 51.790 143.275 -176.744 -124.709 59.513 18a C -61.129 168.305 63.240 143.509 176.251 -106.433 50.546 19a T -67.116 -172.932 62.368 140.926 -179.138 -116.294 49.684 20a T -58.013 177.176 56.881 143.616 179.556 -115.075 59.607 21a C -62.782 -178.880 54.912 146.402 -179.687 -108.397 58.901 22a T -62.503 -178.686 52.517 135.989* 179.018 -111.363 56.777 23a T -62.597 178.966 56.694 138.768 177.392 -104.035 59.101 24a C -66.930 -169.094 49.075 143.049 0.000 0.000 62.999 --------------------------------------------------------------------------- MEANS: -60.021 178.288 55.528 144.703 180.634 244.125 59.780 STAND DEV 4.224 6.647 4.867 3.761 3.523 8.417 5.599 SAMPLE SIZE 22 22 24 24 22 22 24 --------------------------------------------------------------------------- 12.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 A * 3a A * 4a G 5a A 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 T 21a C 22a T * 23a T 24a C --------------------------------------------------------------------------- YOU FINAL TOTALS (EXCLUDING SUGAR, BACK, CHI TORSION ANGLES) FOR VALUES BEYOND TWO STANDARD DEVIATION FROM THE FILES '2' ARE: 1a G 14 ************** 2a A 1 * 3a A 1 * 4a G 1 * 5a A 3 *** 6a A 3 *** 7a G 1 * 8a A 4 **** 9a A 0 10a G 1 * 11a A 3 *** 12a A 5 ***** 13a T 3 *** 14a T 2 ** 15a C 3 *** 16a T 1 * 17a T 4 **** 18a C 2 ** 19a T 0 20a T 0 21a C 4 **** 22a T 9 ********* 23a T 3 *** 24a C 2 ** 1 2.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 -15.113 33.527 -38.270 30.035 -9.682 114.934 175.668 38.380 c g+ g- g+ c s+ C2*ENDO-C3*EXO 2a A -25.426 37.765 -35.483 21.268 2.455 127.151 157.885 38.301 c g+ g- c c s+ C2*ENDO 3a A -24.378 37.538 -36.052 22.456 1.038 125.818 159.949 38.379 c g+ g- c c s+ C2*ENDO 4a G -24.525 37.538 -35.926 22.251 1.266 126.061 159.619 38.325 c g+ g- c c s+ C2*ENDO 5a A -21.646 36.522 -36.976 24.975 -2.305 122.416 164.815 38.314 c g+ g- c c s+ C2*ENDO 6a A -24.829 37.598 -35.784 21.920 1.672 126.367 159.044 38.318 c g+ g- c c s+ C2*ENDO 7a G -26.632 38.004 -34.789 19.867 4.113 128.897 155.461 38.243 c g+ g- c c s+ C2*ENDO 8a A -27.734 38.155 -34.044 18.486 5.697 130.455 153.125 38.167 c g+ g- c c s+ C2*ENDO 9a A -25.056 37.631 -35.621 21.619 1.994 126.724 158.556 38.271 c g+ g- c c s+ C2*ENDO 10a G -24.867 37.633 -35.759 21.873 1.713 126.502 158.957 38.314 c g+ g- c c s+ C2*ENDO 11a A -24.115 37.462 -36.189 22.738 0.678 125.420 160.466 38.399 c g+ g- c c s+ C2*ENDO 12a A -18.895 35.369 -37.724 27.284 -5.517 119.184 169.526 38.363 c g+ g- c c s+ C2*ENDO 13a T -24.692 37.540 -35.818 22.027 1.506 126.248 159.274 38.296 c g+ g- c c s+ C2*ENDO 14a T -28.880 38.192 -33.082 16.840 7.492 132.234 150.449 38.029 c g+ g- c c s+ C1*EXO-C2*ENDO 15a C -25.747 37.822 -35.290 20.884 2.902 127.706 157.231 38.272 c g+ g- c c s+ C2*ENDO 16a T -27.943 38.188 -33.899 18.202 6.032 130.816 152.651 38.165 c g+ g- c c s+ C1*EXO-C2*ENDO 17a T -27.035 38.028 -34.480 19.325 4.738 129.455 154.562 38.181 c g+ g- c c s+ C2*ENDO 18a C -26.824 38.023 -34.649 19.625 4.398 129.184 155.047 38.217 c g+ g- c c s+ C2*ENDO 19a T -28.744 38.192 -33.194 17.025 7.277 132.026 150.760 38.041 c g+ g- c c s+ C1*EXO-C2*ENDO 20a T -26.782 38.030 -34.710 19.687 4.338 129.096 155.155 38.250 c g+ g- c c s+ C2*ENDO 21a C -24.526 37.574 -35.999 22.312 1.222 125.967 159.688 38.386 c g+ g- c c s+ C2*ENDO 22a T -31.899 38.138 -30.209 12.146 12.392 137.141 142.913 37.870 g- g+ g- c c s+ C1*EXO-C2*ENDO 23a T -30.255 38.254 -31.924 14.852 9.633 134.368 147.212 37.974 g- g+ g- c c s+ C1*EXO-C2*ENDO 24a C -27.312 38.108 -34.379 19.059 5.066 129.798 154.078 38.225 c g+ g- c c s+ C2*ENDO 1 2.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 56.519 154.383 172.762 -107.256 71.591 g+ g+ g+ t t g- ANTI 2a A -57.889 -170.873 45.154 145.336 -179.423 -115.237 69.375 g- t g+ t t g- ANTI 3a A -53.399 -179.571 44.249 146.474 -178.524 -119.053 68.966 g- t g+ t t g- ANTI 4a G -64.728 -179.688 54.160 146.260 -179.235 -117.621 61.250 g- t g+ t t g- ANTI 5a A -58.907 179.897 54.329 149.054 -179.924 -120.835 66.699 g- t g+ t t t ANTI 6a A -60.168 171.306 61.236 146.010 179.713 -114.278 58.238 g- t g+ t t g- ANTI 7a G -61.008 -178.037 54.971 143.750 -178.051 -115.319 55.876 g- t g+ t t g- ANTI 8a A -53.549 173.650 55.384 142.455 -177.560 -121.769 58.782 g- t g+ t t t ANTI 9a A -64.087 172.717 64.256 145.707 -176.660 -122.939 56.797 g- t g+ t t t ANTI 10a G -56.577 176.383 55.542 145.861 178.519 -109.657 54.960 g- t g+ t t g- ANTI 11a A -55.431 -179.312 54.204 146.834 -170.453 -137.059 65.579 g- t g+ t t t ANTI 12a A -60.659 170.717 55.739 151.475 0.000 0.000 59.086 g- t g+ t g+ g+ ANTI 13a T 0.000 0.000 57.348 146.127 178.499 -105.919 61.909 g+ g+ g+ t t g- ANTI 14a T -63.528 177.000 58.330 140.730 -171.868 -131.369 61.913 g- t g+ t t t ANTI 15a C -59.103 163.952 60.700 144.817 177.499 -104.507 53.016 g- t g+ t t g- ANTI 16a T -59.886 -173.401 53.070 142.072 -178.005 -120.126 53.551 g- t g+ t t t ANTI 17a T -50.479 172.743 51.790 143.275 -176.744 -124.709 59.513 g- t g+ t t t ANTI 18a C -61.129 168.305 63.240 143.509 176.251 -106.433 50.546 g- t g+ t t g- ANTI 19a T -67.116 -172.932 62.368 140.926 -179.138 -116.294 49.684 g- t g+ t t g- ANTI 20a T -58.013 177.176 56.881 143.616 179.556 -115.075 59.607 g- t g+ t t g- ANTI 21a C -62.782 -178.880 54.912 146.402 -179.687 -108.397 58.901 g- t g+ t t g- ANTI 22a T -62.503 -178.686 52.517 135.989 179.018 -111.363 56.777 g- t g+ t t g- ANTI 23a T -62.597 178.966 56.694 138.768 177.392 -104.035 59.101 g- t g+ t t g- ANTI 24a C -66.930 -169.094 49.075 143.049 0.000 0.000 62.999 g- t g+ t g+ g+ ANTI