--------------------------------------------------------- 11.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 0.061 -0.045 0.013 0.023 -0.052 -0.004 -0.006 0.010 -0.004 -0.005 0.010 3a A -179.999 -0.055 0.043 -0.016 -0.017 0.047 -0.026 0.000 0.019 -0.012 -0.010 0.032 4a G -179.983 -0.013 -0.004 0.019 -0.027 0.025 0.029 -0.034 0.076 -0.094* 0.082* -0.059 5a G 179.966 -0.033 0.011 0.014 -0.034 0.042 0.024 -0.034 -0.001 0.044 -0.051 0.021 6a A -179.987 -0.006 -0.013 0.026 -0.028 0.022 0.028 0.024 -0.064 0.048 -0.005 -0.037 7a G -179.986 0.027 -0.009 -0.011 0.027 -0.033 -0.038 0.074 -0.066 0.010 0.026 -0.012 8a G -179.965 -0.045 0.056 -0.045 0.019 0.016 -0.033 -0.004 0.007 0.021 -0.052 0.065 9a A -179.990 0.005 0.029 -0.051 0.051 -0.036 -0.108 0.093 -0.064 0.032 -0.044 0.090 10a G 179.983 0.006 -0.015 0.018 -0.014 0.005 0.085 -0.060 0.019 0.008 0.011 -0.063 11a G -179.946 -0.016 0.030 -0.032 0.022 -0.004 0.050 -0.091 0.084 -0.020 -0.021 0.006 12a A 179.962 0.039 -0.055 0.050 -0.024 -0.010 0.060 -0.015 -0.036 0.044 -0.006 -0.052 1a G -179.987 -179.918 0.004 0.023 2a G -179.994 179.991 0.013 -0.063* 3a A -179.995 -179.974 0.012 0.018 4a G 179.975 179.947 0.008 -0.009 5a G -179.940 -179.945 0.019 0.023 6a A -179.988 179.983 0.006 -0.010 7a G 179.955 179.959 0.016 0.000 8a G -179.980 -179.921 0.003 -0.023 9a A 179.992 -179.949 0.006 -0.011 10a G 179.999 179.977 0.011 0.031 11a G -179.992 -179.952 0.006 -0.046 12a A -179.966 179.981 0.023* 0.010 ------------------------------------------------------------------------------------------------------------------------ MEANS: 180.007 -0.008 0.009 -0.006 0.001 0.005 -0.001 -0.001 -0.002 0.006 -0.009 0.006 STAND DEV 0.051 0.037 0.038 0.033 0.027 0.031 0.055 0.053 0.048 0.037 0.036 0.051 SAMPLE SIZE 12 12 12 12 12 12 12 11 12 12 12 12 MEANS: 180.007 180.015 0.011 -0.005 STAND DEV 0.000 0.072 0.006 0.029 SAMPLE SIZE 12 12 12 11 ------------------------------------------------------------------------------------------------------------------------ 11.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 G 9a A 10a G 11a G 12a A ------------------------------------------------------------------------------------------------------------------------ 11.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 -179.976 -0.057 0.002 0.007 0.043 -0.103 0.104* 0.009 14a C -179.994 0.024 0.023 -0.060 0.052 -0.009 -0.032 0.027 15a C 179.960 0.037 -0.075* 0.060 -0.008 -0.029 0.014 -0.032 16a T 179.983 -0.022 -0.014 0.012 0.029 -0.069 0.062 -0.028 17a C -179.982 -0.010 -0.006 -0.012 0.048 -0.065 0.046 0.022 18a C -179.978 -0.008 0.013 -0.007 -0.004 0.009 -0.003 0.023 19a T 179.986 -0.047 0.039 -0.041 0.059 -0.069 0.058 -0.034 20a C 179.994 0.048 -0.024 0.010 -0.021 0.044 -0.059 0.016 21a C -179.990 -0.006 0.008 -0.024 0.038 -0.037 0.020 0.013 22a T -179.974 -0.072 0.063 0.006 -0.063* 0.055 0.012 -0.007 23a C 179.957 0.036 -0.058 0.034 0.012 -0.034 0.010 -0.034 24a C 179.985 -0.007 0.009 0.006 -0.024 0.026 -0.010 -0.025 ------------------------------------------------------------------------------------ MEANS: 179.998 -0.007 -0.002 -0.001 0.013 -0.023 0.018 -0.004 STAND DEV 0.000 0.037 0.037 0.031 0.036 0.047 0.042 0.024 SAMPLE SIZE 12 12 12 12 12 12 12 12 ------------------------------------------------------------------------------------ 11.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 C 15a C * 16a T 17a C 18a C 19a T 20a C 21a C 22a T * 23a C 24a C ------------------------------------------------------------------------------------ 11.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 -10.095* 30.553* -38.222* 32.831* -14.655* 109.909* 183.327* 38.286 2a G -21.926 36.643 -36.897 24.746 -1.990 122.717 164.340 38.320 3a A -27.109 38.013 -34.366 19.180 4.861 129.673 154.344 38.125 4a G -29.062 38.270 -33.015 16.654 7.707 132.408 150.118 38.077 5a G -19.532 35.631 -37.533 26.737 -4.763 119.889 168.423 38.313 6a A -25.064 37.673 -35.660 21.663 1.980 126.781 158.580 38.306 7a G -28.199 38.185 -33.664 17.810 6.432 131.185 152.036 38.114 8a G -26.283 37.929 -34.965 20.247 3.656 128.395 156.129 38.236 9a A -26.798 38.016 -34.654 19.644 4.366 129.172 155.087 38.209 10a G -28.159 38.228 -33.752 17.915 6.335 131.110 152.184 38.162 11a G -29.333 38.251 -32.758 16.243 8.155 132.948 149.455 38.037 12a A -26.780 37.934 -34.574 19.566 4.425 129.155 155.020 38.141 13a T -22.201 36.738 -36.841 24.510 -1.652 123.062 163.877 38.349 14a C -23.435 37.201 -36.411 23.368 -0.154 124.556 161.675 38.356 15a C -25.565 37.784 -35.391 21.117 2.640 127.407 157.610 38.277 16a T -26.529 37.904 -34.733 19.886 4.031 128.755 155.561 38.151 17a C -26.071 37.864 -35.074 20.474 3.376 128.107 156.544 38.233 18a C -26.099 37.819 -34.983 20.382 3.459 128.167 156.419 38.171 19a T -28.649 38.187 -33.263 17.146 7.126 131.917 150.971 38.042 20a C -25.837 37.821 -35.199 20.739 3.061 127.799 157.002 38.239 21a C -26.881 38.009 -34.571 19.501 4.507 129.246 154.876 38.184 22a T -28.307 38.173 -33.569 17.672 6.586 131.351 151.802 38.090 23a C -25.385 37.785 -35.559 21.385 2.359 127.070 158.033 38.343 24a C -25.558 37.755 -35.378 21.089 2.665 127.367 157.595 38.266 ------------------------------------------------------------------------------------ MEANS: -25.369 37.432 -35.043 20.854 2.688 127.423 157.542 38.209 STAND DEV 3.929 1.555 1.372 3.559 4.747 4.789 7.018 0.095 SAMPLE SIZE 24 24 24 24 24 24 24 24 ------------------------------------------------------------------------------------ 11.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 G 9a A 10a G 11a G 12a A 13a T 14a C 15a C 16a T 17a C 18a C 19a T 20a C 21a C 22a T 23a C 24a C ------------------------------------------------------------------------------------ 11.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 46.155 157.258* 167.954*-101.637 74.866* 2a G -58.269 -163.416 39.523* 148.913 172.057*-104.456 68.840 3a A -65.816 -169.469 52.082 143.081 179.523 -117.431 67.843 4a G -59.228 176.700 53.917 140.631 178.159 -110.948 55.575 5a G -52.691 -168.253 41.724 150.995 177.380 -113.466 68.064 6a A -59.315 -178.130 51.454 145.604 -178.276 -115.156 65.369 7a G -75.203 179.607 64.347 141.695 -176.719 -122.131 57.495 8a G -50.845 170.848 54.755 144.268 -175.941 -114.511 55.552 9a A -60.723 174.742 58.124 143.587 -173.896 -128.664* 60.058 10a G -51.721 164.800* 57.131 141.866 -177.228 -111.510 49.935 11a G -57.295 -179.432 53.526 140.089 -178.129 -109.134 54.435 12a A -60.129 -174.233 47.069 143.574 0.000 0.000 62.500 13a T 0.000 0.000 53.174 148.612 -177.849 -113.407 57.153 14a C -66.962 -177.174 55.588 147.494 177.129 -109.688 63.888 15a C -63.141 -173.880 53.623 145.069 -178.128 -119.930 50.392 16a T -41.128* 172.377 47.432 143.914 -175.180 -124.699 53.097 17a C -63.024 170.285 63.637 144.486 178.911 -110.494 55.938 18a C -69.552 -173.898 59.778 144.436 -177.314 -111.893 50.298 19a T -66.485 -177.206 56.013 141.050 -176.942 -116.410 59.665 20a C -67.626 179.247 57.545 144.785 -179.325 -113.027 61.065 21a C -63.168 -177.086 52.372 143.546 179.470 -111.654 55.005 22a T -60.348 -177.438 53.130 141.597 -175.707 -115.968 58.181 23a C -64.865 -177.704 51.616 145.428 178.300 -104.042 61.597 24a C -70.406 -163.558 45.724 145.172 0.000 0.000 62.878 --------------------------------------------------------------------------- MEANS: -61.270 181.715 52.893 144.881 180.375 246.352 59.570 STAND DEV 7.399 7.932 5.959 3.676 4.121 6.308 6.286 SAMPLE SIZE 22 22 24 24 22 22 24 --------------------------------------------------------------------------- 11.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 G 9a A * 10a G * 11a G 12a A 13a T 14a C 15a C 16a T * 17a C 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 '1' ARE: 1a G 19 ******************* 2a G 5 ***** 3a A 0 4a G 3 *** 5a G 4 **** 6a A 2 ** 7a G 4 **** 8a G 0 9a A 2 ** 10a G 3 *** 11a G 1 * 12a A 3 *** 13a T 5 ***** 14a C 2 ** 15a C 2 ** 16a T 2 ** 17a C 1 * 18a C 1 * 19a T 0 20a C 2 ** 21a C 1 * 22a T 1 * 23a C 1 * 24a C 1 * 1 1.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 -10.095 30.553 -38.222 32.831 -14.655 109.909 183.327 38.286 c g+ g- g+ c s+ C2*ENDO-C3*EXO 2a G -21.926 36.643 -36.897 24.746 -1.990 122.717 164.340 38.320 c g+ g- c c s+ C2*ENDO 3a A -27.109 38.013 -34.366 19.180 4.861 129.673 154.344 38.125 c g+ g- c c s+ C2*ENDO 4a G -29.062 38.270 -33.015 16.654 7.707 132.408 150.118 38.077 c g+ g- c c s+ C1*EXO-C2*ENDO 5a G -19.532 35.631 -37.533 26.737 -4.763 119.889 168.423 38.313 c g+ g- c c s+ C2*ENDO 6a A -25.064 37.673 -35.660 21.663 1.980 126.781 158.580 38.306 c g+ g- c c s+ C2*ENDO 7a G -28.199 38.185 -33.664 17.810 6.432 131.185 152.036 38.114 c g+ g- c c s+ C1*EXO-C2*ENDO 8a G -26.283 37.929 -34.965 20.247 3.656 128.395 156.129 38.236 c g+ g- c c s+ C2*ENDO 9a A -26.798 38.016 -34.654 19.644 4.366 129.172 155.087 38.209 c g+ g- c c s+ C2*ENDO 10a G -28.159 38.228 -33.752 17.915 6.335 131.110 152.184 38.162 c g+ g- c c s+ C1*EXO-C2*ENDO 11a G -29.333 38.251 -32.758 16.243 8.155 132.948 149.455 38.037 c g+ g- c c s+ C1*EXO-C2*ENDO 12a A -26.780 37.934 -34.574 19.566 4.425 129.155 155.020 38.141 c g+ g- c c s+ C2*ENDO 13a T -22.201 36.738 -36.841 24.510 -1.652 123.062 163.877 38.349 c g+ g- c c s+ C2*ENDO 14a C -23.435 37.201 -36.411 23.368 -0.154 124.556 161.675 38.356 c g+ g- c c s+ C2*ENDO 15a C -25.565 37.784 -35.391 21.117 2.640 127.407 157.610 38.277 c g+ g- c c s+ C2*ENDO 16a T -26.529 37.904 -34.733 19.886 4.031 128.755 155.561 38.151 c g+ g- c c s+ C2*ENDO 17a C -26.071 37.864 -35.074 20.474 3.376 128.107 156.544 38.233 c g+ g- c c s+ C2*ENDO 18a C -26.099 37.819 -34.983 20.382 3.459 128.167 156.419 38.171 c g+ g- c c s+ C2*ENDO 19a T -28.649 38.187 -33.263 17.146 7.126 131.917 150.971 38.042 c g+ g- c c s+ C1*EXO-C2*ENDO 20a C -25.837 37.821 -35.199 20.739 3.061 127.799 157.002 38.239 c g+ g- c c s+ C2*ENDO 21a C -26.881 38.009 -34.571 19.501 4.507 129.246 154.876 38.184 c g+ g- c c s+ C2*ENDO 22a T -28.307 38.173 -33.569 17.672 6.586 131.351 151.802 38.090 c g+ g- c c s+ C1*EXO-C2*ENDO 23a C -25.385 37.785 -35.559 21.385 2.359 127.070 158.033 38.343 c g+ g- c c s+ C2*ENDO 24a C -25.558 37.755 -35.378 21.089 2.665 127.367 157.595 38.266 c g+ g- c c s+ C2*ENDO 1 1.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 46.155 157.258 167.954 -101.637 74.866 g+ g+ g+ t t g- ANTI 2a G -58.269 -163.416 39.523 148.913 172.057 -104.456 68.840 g- t g+ t t g- ANTI 3a A -65.816 -169.469 52.082 143.081 179.523 -117.431 67.843 g- t g+ t t g- ANTI 4a G -59.228 176.700 53.917 140.631 178.159 -110.948 55.575 g- t g+ t t g- ANTI 5a G -52.691 -168.253 41.724 150.995 177.380 -113.466 68.064 g- t g+ t t g- ANTI 6a A -59.315 -178.130 51.454 145.604 -178.276 -115.156 65.369 g- t g+ t t g- ANTI 7a G -75.203 179.607 64.347 141.695 -176.719 -122.131 57.495 g- t g+ t t t ANTI 8a G -50.845 170.848 54.755 144.268 -175.941 -114.511 55.552 g- t g+ t t g- ANTI 9a A -60.723 174.742 58.124 143.587 -173.896 -128.664 60.058 g- t g+ t t t ANTI 10a G -51.721 164.800 57.131 141.866 -177.228 -111.510 49.935 g- t g+ t t g- ANTI 11a G -57.295 -179.432 53.526 140.089 -178.129 -109.134 54.435 g- t g+ t t g- ANTI 12a A -60.129 -174.233 47.069 143.574 0.000 0.000 62.500 g- t g+ t g+ g+ ANTI 13a T 0.000 0.000 53.174 148.612 -177.849 -113.407 57.153 g+ g+ g+ t t g- ANTI 14a C -66.962 -177.174 55.588 147.494 177.129 -109.688 63.888 g- t g+ t t g- ANTI 15a C -63.141 -173.880 53.623 145.069 -178.128 -119.930 50.392 g- t g+ t t g- ANTI 16a T -41.128 172.377 47.432 143.914 -175.180 -124.699 53.097 g- t g+ t t t ANTI 17a C -63.024 170.285 63.637 144.486 178.911 -110.494 55.938 g- t g+ t t g- ANTI 18a C -69.552 -173.898 59.778 144.436 -177.314 -111.893 50.298 g- t g+ t t g- ANTI 19a T -66.485 -177.206 56.013 141.050 -176.942 -116.410 59.665 g- t g+ t t g- ANTI 20a C -67.626 179.247 57.545 144.785 -179.325 -113.027 61.065 g- t g+ t t g- ANTI 21a C -63.168 -177.086 52.372 143.546 179.470 -111.654 55.005 g- t g+ t t g- ANTI 22a T -60.348 -177.438 53.130 141.597 -175.707 -115.968 58.181 g- t g+ t t g- ANTI 23a C -64.865 -177.704 51.616 145.428 178.300 -104.042 61.597 g- t g+ t t g- ANTI 24a C -70.406 -163.558 45.724 145.172 0.000 0.000 62.878 g- t g+ t g+ g+ ANTI