BONDS !!! F2O bonds !!! FEKO SKO 300.0 2.234 !!! F2R bonds !!! FEKR SKR 143.1 2.243 FEKR FEKR 143.1 2.243 !!! F4O bonds !!! FEJO FEJO 38.18 2.628 FEJO SJO 115.84 2.175 !!! F4R bonds !!! FEJR FEJR 17.721 2.825 FEJR SJR 65.359 2.396 !!! FHO bonds FEIO FEIO 43.553 2.613 FEIO S 203.16 2.227 !!! FHR bonds FEIR FEIR 21.433 2.911 FEIR SIR 80.615 2.384 !!! HCR bonds FEL1 FEL2 51.876 2.628 FEL1 SL1 98.926 2.347 FEL2 SL1 99.128 2.347 FEL1 SL2 112.189 2.335 FEL2 SL2 91.471 2.365 FEL1 CLO1 436.053 1.770 FEL2 CLO2 324.631 1.774 FEL1 CLN1 256.398 1.945 FEL2 CLN2 276.574 1.942 FEL1 CLC 41.782 2.430 FEL2 CLC 256.905 1.848 FEL2 HH 237.590 1.535 OL4 CLO1 2084.072 1.179 OL4 CLO2 2170.648 1.172 NL5 CLN1 2331.320 1.187 NL5 CLN2 2365.744 1.184 OL6 CLC 2118.848 1.175 H NLM 884.722 1.030 NLM CCL1 560.958 1.450 CCL1 SL1 237.382 1.913 CCL1 SL2 238.375 1.912 CCL1 HCL1 704.319 1.103 CCL1 HCL2 714.729 1.101 !!! HCO bonds FEM1 FEM2 58.469 2.578 FEM1 SM1 91.721 2.399 FEM2 SM1 89.102 2.363 FEM1 SM2 97.987 2.370 FEM2 SM2 92.965 2.342 FEM1 CMO1 436.447 1.769 FEM2 CMO2 428.861 1.778 FEM1 CMN1 260.424 1.940 FEM2 CMN2 260.986 1.937 FEM1 CMC 60.478 2.176 FEM2 CMC 233.519 1.863 OM4 CMO1 2078.602 1.179 OM4 CMO2 2132.098 1.175 NM5 CMN1 2329.293 1.187 NM5 CMN2 2313.668 1.187 OM6 CMC 1950.460 1.188 H NMM 902.649 1.029 NMM CCM1 572.554 1.448 CCM1 SM1 236.412 1.913 CCM1 SM2 227.208 1.920 CCM1 HCM1 705.107 1.103 CCM1 HCM2 719.332 1.100 !!! Fe -> protein patch bonds FEIO SIO 126.907 2.174 FEIO NR2 214.539 1.971 FEIR NR2 111.361 2.152 FEIR S 154.47 2.333 FEJO S 178.70 2.251 FEJR S 93.52 2.446 FEKO S 131.93 2.369 FEKR S 117.29 2.381 FEL1 S 170.62 2.263 FEM1 S 138.78 2.319 ANGLES !!! F2O angles SKO FEKO SKO 11.30 104.42 FEKO SKO FEKO 10.26 75.58 !!! F2R angles SKR FEKR SKR 10.615 104.21 FEKR SKR FEKR 9.712 75.79 !!! F4O angles FEJO FEJO FEJO 0.713 60.00 SJO FEJO SJO 4.313 103.69 FEJO SJO FEJO 2.725 74.35 FEJO FEJO SJO 2.290 100.49 !!! F4R angles FEJR FEJR FEJR 0.438 59.87 SJR FEJR SJR 2.034 105.11 FEJR SJR FEJR 1.299 72.25 FEJR FEJR SJR 1.311 101.78 !!! FHO angles CPH1 NR2 FEIO 35.074 126.25 CPH2 NR2 FEIO 35.997 127.85 CT2 S FEIO 73.890 106.32 NR2 FEIO FEIO 0.790 144.23 NR2 FEIO SIO 2.675 114.08 FEIO FEIO SIO 2.720 100.78 FEIO SIO FEIO 2.675 73.90 SIO FEIO SIO 4.745 104.03 S FEIO FEIO 0.923 144.65 S FEIO SIO 2.723 114.51 FEIO FEIO FEIO 0.809 60.05 !!! FHR angles CPH1 NR2 FEIR 26.185 133.63 CPH2 NR2 FEIR 29.651 119.56 CT2 S FEIR 60.541 102.12 NR2 FEIR FEIR 0.448 140.93 NR2 FEIR SIR 1.550 110.00 FEIR FEIR SIR 1.422 99.97 FEIR SIR FEIR 1.503 75.24 SIR FEIR SIR 2.544 102.85 S FEIR FEIR 0.422 145.86 S FEIR SIR 1.554 117.04 FEIR FEIR FEIR 3.354 60.00 !!! HCR angles FEL1 FEL2 SL1 1.587 55.95 FEL1 FEL2 SL2 1.603 55.47 FEL2 FEL1 CLO1 6.344 115.92 FEL1 FEL2 CLO2 6.760 127.22 FEL2 FEL1 CLN1 7.634 111.77 FEL1 FEL2 CLN2 2.262 128.09 FEL1 FEL2 CLC 1.599 62.98 SL2 FEL1 SL1 3.618 86.22 SL2 FEL2 SL1 5.816 85.55 SL1 FEL2 CLO2 7.353 90.39 SL1 FEL1 CLO1 8.613 170.38 SL2 FEL1 CLO1 3.675 92.95 SL2 FEL2 CLO2 3.678 171.74 SL1 FEL1 CLN1 4.825 87.68 SL1 FEL2 CLN2 3.812 168.65 SL2 FEL2 CLN2 4.584 89.42 SL2 FEL1 CLN1 8.246 168.22 SL1 FEL1 CLC 4.902 87.16 SL1 FEL2 CLC 4.148 102.85 SL2 FEL1 CLC 3.751 82.54 SL2 FEL2 CLC 3.265 95.77 CLO1 FEL1 CLN1 3.841 91.38 CLO2 FEL2 CLN2 7.705 93.26 CLO1 FEL1 CLC 8.648 83.23 CLN1 FEL1 CLC 7.961 87.10 CLO2 FEL2 CLC 4.395 92.13 CLN2 FEL2 CLC 4.814 87.77 FEL1 SL1 FEL2 1.622 68.10 FEL1 SL2 FEL2 1.590 67.98 SL1 FEL1 CLC 4.902 87.16 SL2 FEL1 CLC 3.751 82.54 FEL1 CLC FEL2 3.501 74.40 FEL1 CLC OL6 24.542 126.26 FEL2 CLC OL6 26.442 159.33 CCL1 NLM CCL1 27.722 115.69 H NLM CCL1 43.431 108.90 NLM CCL1 HCL1 28.791 109.27 NLM CCL1 HCL2 32.951 108.78 NLM CCL1 SL1 21.786 118.72 NLM CCL1 SL2 22.087 118.36 SL1 CCL1 HCL1 34.373 106.26 SL1 CCL1 HCL2 34.410 104.38 SL2 CCL1 HCL1 34.171 107.08 SL2 CCL1 HCL2 34.153 104.25 CCL1 SL1 FEL1 7.463 111.25 CCL1 SL1 FEL2 9.244 106.73 CCL1 SL2 FEL1 6.956 112.27 CCL1 SL2 FEL2 8.964 106.63 SL1 FEL2 HH 55.65 92.75 SL2 FEL2 HH 44.338 92.07 CLC FEL2 HH 71.125 163.01 CLO2 FEL2 HH 60.75 80.93 CLN2 FEL2 HH 69.10 77.24 HCL1 CCL1 HCL2 16.254 108.88 FEL1 CLN1 NL5 43.557 175.53 FEL1 CLO1 OL4 55.367 176.81 FEL2 CLO2 OL4 40.557 177.27 FEL2 CLN2 NL5 36.160 177.89 !!! HCO angles FEM1 FEM2 SM1 1.589 57.90 FEM1 FEM2 SM2 1.728 57.37 FEM2 FEM1 CMO1 12.264 119.62 FEM1 FEM2 CMO2 8.340 121.71 FEM2 FEM1 CMN1 7.398 112.78 FEM1 FEM2 CMN2 4.507 149.18 FEM1 FEM2 CMC 1.447 55.94 SM1 FEM1 SM2 4.367 86.74 SM1 FEM2 SM2 6.088 88.23 SM1 FEM2 CMO2 7.547 92.15 SM1 FEM1 CMO1 9.378 175.77 SM2 FEM1 CMO1 4.992 92.29 SM2 FEM2 CMO2 5.826 178.49 SM1 FEM1 CMN1 5.491 87.96 SM1 FEM2 CMN2 2.217 122.17 SM2 FEM2 CMN2 6.162 92.26 SM2 FEM1 CMN1 8.291 168.92 SM1 FEM1 CMC 6.795 91.75 SM1 FEM2 CMC 4.791 101.52 SM2 FEM1 CMC 5.108 81.24 SM2 FEM2 CMC 4.805 88.88 CMO1 FEM1 CMN1 5.141 92.28 CMO2 FEM2 CMN2 11.636 88.77 CMO1 FEM1 CMC 15.800 84.02 CMN1 FEM1 CMC 8.750 89.21 CMO2 FEM2 CMC 8.447 89.61 CMN2 FEM2 CMC 2.663 136.31 FEM1 SM1 FEM2 1.537 65.54 FEM1 SM2 FEM2 1.628 66.33 SM1 FEM1 CMC 6.795 91.75 SM2 FEM1 CMC 5.108 81.24 FEM1 CMO1 OM4 65.451 177.01 FEM2 CMO2 OM4 65.257 179.07 FEM1 CMN1 NM5 35.929 175.41 FEM2 CMN2 NM5 35.929 175.41 FEM1 CMC FEM2 4.515 78.90 FEM1 CMC OM6 27.642 133.40 FEM2 CMC OM6 25.563 147.68 CCM1 NMM CCM1 26.636 116.32 H NMM CCM1 26.589 110.33 NMM CCM1 HCM1 29.436 109.09 NMM CCM1 HCM2 31.004 108.88 NMM CCM1 SM1 20.521 118.61 NMM CCM1 SM2 21.891 118.15 SM1 CCM1 HCM1 25.779 107.46 SM1 CCM1 HCM2 26.366 103.70 SM2 CCM1 HCM1 25.915 106.58 SM2 CCM1 HCM2 26.157 104.10 CCM1 SM1 FEM1 8.567 109.68 CCM1 SM1 FEM2 9.015 105.17 CCM1 SM2 FEM1 7.720 113.55 CCM1 SM2 FEM2 8.531 105.16 HCM1 CCM1 HCM2 12.148 108.97 !!! Cysteinate sulfur patch angles S FEJO SJO 2.449 114.73 FEJO FEJO S 0.850 144.61 FEJO S CT2 74.621 106.29 S FEJR SJR 1.618 113.54 FEJR FEJR S 0.663 144.45 FEJR S CT2 72.292 105.32 S FEKO SKO 9.400 112.32 FEKO S CT2 69.600 102.38 S FEKO S 13.720 103.49 S FEKR SKR 8.900 112.28 FEKR S CT2 66.005 102.61 S FEKR S 15.722 103.93 S FEM1 SM1 11.225 91.50 S FEM1 SM2 6.826 99.51 FEM2 FEM1 S 11.664 137.78 FEM1 S CT2 104.552 110.94 S FEM1 CMN1 12.731 90.35 S FEM1 CMO1 19.493 92.72 S FEM1 CMC 8.541 176.70 FEJO S FEM1 500.000 118.00 S FEL1 SL1 7.310 95.50 S FEL1 SL2 4.384 98.63 FEL2 FEL1 S 6.599 140.06 FEL1 S CT2 108.070 112.19 S FEL1 CLN1 9.059 91.98 S FEL1 CLO1 12.548 94.10 S FEL1 CLC 6.969 177.16 FEJO S FEL1 500.000 118.00 FEJR S FEL1 500.000 128.27 DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) + delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !!! F2O dihedrals ! atom types Kchi n delta FEKO S CT2 HA 13.48 3 12.6 CT2 S FEKO SKO 4.76 3 30.0 S FEKO SKO FEKO 6.78 3 180.0 SKO FEKO SKO FEKO 1.93 0 0.0 !!! F2R dihedrals ! atom types Kchi n delta FEKR S CT2 HA 13.94 3 30.0 CT2 S FEKR SKR 4.58 3 0.0 S FEKR SKR FEKR 6.96 3 180.0 SKR FEKR SKR FEKR 1.89 0 0.0 !!! FHO dihedrals ! atom types Kchi n delta NR1 CPH2 NR2 FEIO 3.07 1 180.0 CPH1 NR2 FEIO FEIO 1.25 3 180.0 CPH1 NR2 FEIO SIO 1.93 3 0.0 CPH2 NR2 FEIO FEIO 1.23 3 0.0 CPH2 NR2 FEIO SIO 1.92 3 180.0 FEIO NR2 CPH1 CPH1 3.12 1 0.0 FEIO NR2 CPH1 HR3 2.04 1 180.0 FEIO NR2 CPH2 HR1 1.88 1 180.0 NR2 FEIO FEIO SIO 1.79 1 180.0 NR2 FEIO SIO FEIO 1.01 5 180.0 NR2 FEIO FEIO FEIO 0.66 5 180.0 FEIO S CT2 HA 13.84 3 0.0 CT2 S FEIO FEIO 1.40 3 180.0 CT2 S FEIO SIO 2.03 3 0.0 S FEIO FEIO FEIO 0.75 5 180.0 S FEIO SIO FEIO 1.13 5 180.0 SIO FEIO FEIO S 1.96 1 180.0 SIO FEIO FEIO SIO 4.11 1 0.0 FEIO SIO FEIO FEIO 1.91 10 180.0 FEIO FEIO FEIO SIO 2.22 11 180.0 FEIO FEIO FEIO FEIO 0.92 5 180.0 !!! FHR dihedrals NR1 CPH2 NR2 FEIR 3.79 0 178.9 CPH1 CPH1 NR2 FEIR 3.26 0 -178.6 HR3 CPH1 NR2 FEIR 2.12 0 1.2 HR1 CPH2 NR2 FEIR 2.64 0 -0.9 CPH1 NR2 FEIR FEIR 0.69 3 180.0 CPH1 NR2 FEIR SIR 1.02 3 0.0 CPH2 NR2 FEIR FEIR 0.72 3 0.0 CPH2 NR2 FEIR SIR 1.06 3 180.0 NR2 FEIR FEIR SIR 1.06 0 179.9 NR2 FEIR FEIR FEIR 0.35 5 180.0 NR2 FEIR SIR FEIR 0.60 4 0.0 FEIR S CT2 HA 0.46 3 0.0 CT2 S FEIR FEIR 0.87 3 180.0 CT2 S FEIR SIR 1.25 3 0.0 SIR FEIR FEIR S 1.18 3 0.0 SIR FEIR FEIR SIR 2.16 0 0.0 FEIR SIR FEIR FEIR 1.70 10 180.0 FEIR FEIR FEIR SIR 2.53 12 180.0 FEIR FEIR FEIR S 0.43 5 180.0 FEIR SIR FEIR S 0.44 4 0.0 FEIR FEIR FEIR FEIR 0.40 5 180.0 FEIR SIR FEIR SIR 1.43 40 180.0 !!! F4O dihedrals FEJO S CT2 HA 14.03 3 0.0 FEJO FEJO S CT2 1.04 3 180.0 CT2 S FEJO SJO 1.17 3 0.0 S FEJO FEJO FEJO 0.48 5 180.0 S FEJO FEJO SJO 1.44 0 180.0 FEJO FEJO FEJO SJO 1.16 10 180.0 SJO FEJO FEJO SJO 2.16 0 0.0 S FEJO SJO FEJO 0.64 5 180.0 FEJO FEJO SJO FEJO 0.72 10 180.0 FEJO FEJO FEJO FEJO 0.36 5 180.0 !!! F4R dihedrals FEJR S CT2 HA 14.40 3 246.0 FEJR FEJR S CT2 1.10 3 180.0 CT2 S FEJR SJR 1.06 3 0.0 S FEJR FEJR FEJR 0.00 1 0.0 ! Calculate S FEJR FEJR SJR 1.48 0 180.0 FEJR FEJR FEJR SJR 0.85 10 180.0 S FEJR SJR FEJR 0.00 1 0.0 ! Calculate FEJR FEJR FEJR FEJR 0.44 5 180.0 FEJR FEJR FEJR SJR 0.85 10 180.0 FEJR FEJR SJR FEJR 0.34 5 0.0 SJR FEJR FEJR SJR 1.63 0 0.0 !!! HCO dihedrals FEM1 CMC FEM2 CMN2 3.63 0 -142.47 FEM1 CMC FEM2 SM1 1.80 0 37.60 FEM1 CMC FEM2 SM2 1.39 0 -50.37 FEM1 CMC FEM2 CMO2 1.43 0 129.72 FEM1 SM2 FEM2 CMN2 0.49 0 -174.43 FEM1 SM2 FEM2 SM1 1.64 0 -52.30 FEM1 SM2 FEM2 CMC 1.26 0 49.26 FEM1 SM2 CCM1 NMM 8.30 0 58.30 FEM1 SM2 CCM1 HCM2 9.09 0 179.27 FEM1 SM2 CCM1 HCM1 9.02 0 -65.35 FEM1 SM1 FEM2 SM2 1.81 0 51.86 FEM1 SM1 FEM2 CMC 1.72 0 -36.63 FEM1 SM1 FEM2 CMO2 3.61 0 -126.67 FEM1 SM1 CCM1 NMM 8.48 0 -65.75 FEM1 SM1 CCM1 HCM1 9.14 0 58.52 FEM1 SM1 CCM1 HCM2 9.11 0 173.56 FEM2 CMC FEM1 SM1 1.04 0 -36.09 FEM2 CMC FEM1 SM2 1.34 0 50.33 FEM2 CMC FEM1 CMO1 1.13 0 143.59 FEM2 CMC FEM1 CMN1 1.99 0 -124.03 FEM2 SM2 FEM1 SM1 2.25 0 51.28 FEM2 SM2 FEM1 CMO1 6.22 0 -124.59 FEM2 SM2 FEM1 CMC 2.77 0 -41.00 FEM2 SM2 CCM1 NMM 7.76 0 -12.08 FEM2 SM2 CCM1 HCM2 9.21 0 108.88 FEM2 SM2 CCM1 HCM1 9.06 0 -135.73 FEM2 SM1 FEM1 SM2 1.95 0 -51.08 FEM2 SM1 FEM1 CMN1 3.93 0 119.19 FEM2 SM1 FEM1 CMC 1.65 0 30.04 FEM2 SM1 CCM1 NMM 8.22 0 3.24 FEM2 SM1 CCM1 HCM1 9.21 0 127.50 FEM2 SM1 CCM1 HCM2 9.20 0 -117.46 SM1 CCM1 NMM H 9.60 0 -57.97 SM1 CCM1 NMM CCM1 8.09 0 68.40 SM1 FEM2 SM2 CCM1 5.74 0 57.16 SM1 FEM2 CMC OM6 2.71 0 -144.33 SM1 FEM1 SM2 CCM1 5.73 0 -45.63 SM1 FEM1 CMC OM6 1.97 0 145.32 SM2 CCM1 NMM H 9.75 0 64.23 SM2 CCM1 NMM CCM1 7.99 0 -62.68 SM2 FEM2 SM1 CCM1 5.06 0 -53.21 SM2 FEM2 CMC OM6 3.24 0 127.70 SM2 FEM1 SM1 CCM1 4.98 0 47.12 SM2 FEM1 CMC OM6 1.82 0 -128.25 OM6 CMC FEM1 CMO1 2.43 0 -34.99 OM6 CMC FEM1 CMN1 2.43 0 57.38 OM6 CMC FEM2 CMN2 4.97 0 35.60 OM6 CMC FEM2 CMO2 5.29 0 -52.21 CMO1 FEM1 SM2 CCM1 11.64 0 138.49 CMN1 FEM1 SM1 CCM1 7.38 0 -142.61 CMC FEM2 SM1 CCM1 4.86 0 -141.70 CMC FEM2 SM2 CCM1 5.22 0 158.72 CMC FEM1 SM1 CCM1 5.42 0 128.24 CMC FEM1 SM2 CCM1 6.47 0 -137.91 CMN2 FEM2 SM2 CCM1 4.54 0 -64.97 CMO2 FEM2 SM1 CCM1 6.82 0 128.25 H NMM CCM1 HCM1 10.96 0 180.00 H NMM CCM1 HCM2 10.94 6 180.00 CCM1 NMM CCM1 HCM1 10.80 6 180.00 CCM1 NMM CCM1 HCM2 10.94 0 180.00 !!! HCR dihedrals FEL1 CLC FEL2 CLN2 1.98 0 -135.5 FEL1 CLC FEL2 SL1 2.17 0 40.5 FEL1 CLC FEL2 SL2 2.07 0 -46.3 FEL1 CLC FEL2 CLO2 1.63 0 131.3 FEL1 SL2 FEL2 CLN2 2.26 0 139.1 FEL1 SL2 FEL2 SL1 2.45 0 -51.1 FEL1 SL2 FEL2 CLC 1.86 0 51.4 FEL1 SL2 FEL2 CLO2 1.66 0 -118.8 FEL1 SL2 FEL2 HH 2.61 0 -143.7 FEL1 SL2 CCL1 HCL2 9.16 0 -3.3 FEL1 SL2 CCL1 HCL1 8.83 0 -61.4 FEL1 SL2 CCL1 NLM 9.02 0 62.4 FEL1 SL1 FEL2 CLN2 2.15 0 114.6 FEL1 SL1 FEL2 SL2 2.55 0 50.7 FEL1 SL1 FEL2 CLC 1.95 0 -44.2 FEL1 SL1 FEL2 CLO2 2.37 0 -136.5 FEL1 SL1 FEL2 HH 2.19 0 142.6 FEL1 SL1 CCL1 HCL1 8.94 0 60.1 FEL1 SL1 CCL1 HCL2 8.95 0 4.9 FEL1 SL1 CCL1 NLM 8.94 0 -63.5 FEL2 CLC FEL1 SL1 1.53 0 -39.3 FEL2 CLC FEL1 SL2 1.34 0 47.3 FEL2 CLC FEL1 CLO1 1.31 0 141.2 FEL2 CLC FEL1 CLN1 2.18 0 -127.1 FEL2 SL2 FEL1 SL1 3.22 0 51.0 FEL2 SL2 FEL1 CLO1 5.12 0 -119.4 FEL2 SL2 FEL1 CLN1 3.02 0 -8.0 FEL2 SL2 FEL1 CLC 2.60 0 -36.6 FEL2 SL2 CCL1 HCL2 9.19 0 110.8 FEL2 SL2 CCL1 HCL1 8.78 0 -133.9 FEL2 SL2 CCL1 NLM 8.51 0 -10.1 FEL2 SL1 FEL1 SL2 2.96 0 -51.5 FEL2 SL1 FEL1 CLO1 10.02 0 33.8 FEL2 SL1 FEL1 CLN1 4.24 0 118.4 FEL2 SL1 FEL1 CLC 2.35 0 31.2 FEL2 SL1 CCL1 HCL1 8.92 0 132.6 FEL2 SL1 CCL1 HCL2 8.95 0 -112.4 FEL2 SL1 CCL1 NLM 8.62 0 9.0 SL1 CCL1 NLM H 16.89 0 -59.0 SL1 CCL1 NLM CCL1 10.23 0 63.9 SL1 FEL2 SL2 CCL1 5.11 0 56.7 SL1 FEL2 CLC OL6 1.85 0 -137.7 SL1 FEL1 SL2 CCL1 5.47 0 -48.6 SL1 FEL1 CLC OL6 1.55 0 139.9 SL2 CCL1 NLM H 17.06 0 60.3 SL2 CCL1 NLM CCL1 8.37 0 -62.8 SL2 FEL2 SL1 CCL1 5.10 0 -56.0 SL2 FEL2 CLC OL6 2.85 0 135.6 SL2 FEL1 SL1 CCL1 5.08 0 48.6 SL2 FEL1 CLC OL6 1.78 0 -133.5 OL6 CLC FEL1 CLO1 1.27 0 -39.7 OL6 CLC FEL1 CLN1 2.32 0 52.1 OL6 CLC FEL2 CLN2 1.52 0 46.4 OL6 CLC FEL2 CLO2 4.86 0 -46.8 CLO1 FEL1 SL1 CCL1 3.35 0 134.0 CLO1 FEL1 SL2 CCL1 7.64 0 141.0 CLN1 FEL1 SL1 CCL1 7.25 0 -141.5 CLN1 FEL1 SL2 CCL1 4.83 0 -107.6 CLC FEL2 SL1 CCL1 4.11 0 -150.9 CLC FEL2 SL2 CCL1 4.53 0 159.2 CLC FEL1 SL1 CCL1 4.77 0 131.3 CLC FEL1 SL2 CCL1 5.75 0 -136.3 CLN2 FEL2 SL1 CCL1 3.48 0 8.0 CLN2 FEL2 SL2 CCL1 4.44 0 -113.1 CLO2 FEL2 SL1 CCL1 5.14 0 116.8 CLO2 FEL2 SL2 CCL1 1.09 0 -4.0 H NLM CCL1 HCL1 11.07 0 180.0 H NLM CCL1 HCL2 10.33 3 0.0 CCL1 NLM CCL1 HCL2 16.29 0 180.0 CCL1 NLM CCL1 HCL1 16.64 3 0.0 CCL1 SL1 FEL2 HH 3.88 0 35.9 CCL1 SL2 FEL2 HH 4.24 0 -35.9 IMPROPER ! !V(improper) = Kpsi(psi - psi0)**2 ! !Kpsi: kcal/mole/rad**2 !psi0: degrees ! !atom types Kpsi psi0 ! ! HCR impropers FEL1 CLC CLO1 OL4 46.3797 0 -178.65 FEL2 CLC CLO2 OL4 31.8305 0 -179.01 FEL1 S CLN1 NL5 28.4611 0 -179.08 FEL2 SL2 CLN2 NL5 27.5946 0 -177.42 S SL1 FEL1 CLC 3.6497 0 -178.98 SL1 FEL1 S CLO1 0.2778 0 -179.38 NL5 CLN2 CLO2 FEL2 7.0717 0 177.21 OL4 CLO2 CLN2 FEL2 11.9350 0 -176.31 OL4 CLO2 SL1 FEL2 20.0000 0 176.56 ! HCO impropers FEM1 CMC CMO1 OM4 41.5698 0 -179.42 FEM2 SM1 CMO2 OM4 41.4952 0 178.85 FEM1 SM1 CMN1 NM5 45.6927 0 -174.36 FEM2 SM2 CMN2 NM5 45.6927 0 -174.43 SM1 FEM1 S CMO1 4.6323 0 179.73 S SM1 FEM1 CMC 5.7294 0 -179.44 OM6 FEM1 FEM2 CMC 1.0000 0 180.00 NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch - cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 FEIO 0.000000 -0.011500 1.442 FEIR 0.000000 -0.020000 1.442 FEKR 0.000000 -0.020000 1.442 FEKO 0.000000 -0.011500 1.442 FEJO 0.000000 -0.011500 1.442 FEJR 0.000000 -0.020000 1.442 FEL1 0.000000 -0.020000 1.442 FEL2 0.000000 -0.020000 1.442 FEM1 0.000000 -0.011500 1.442 FEM2 0.000000 -0.011500 1.442 SIO 0.000000 -0.380000 1.975 SIR 0.000000 -0.380000 1.975 SJO 0.000000 -0.380000 1.975 SJR 0.000000 -0.380000 1.975 SKO 0.000000 -0.380000 1.975 SKR 0.000000 -0.380000 1.975 SL1 0.000000 -0.380000 1.975 SL2 0.000000 -0.380000 1.975 SM1 0.000000 -0.380000 1.975 SM2 0.000000 -0.380000 1.975 OL4 0.000000 -0.120000 1.700 OL6 0.000000 -0.120000 1.700 OM4 0.000000 -0.120000 1.700 OM6 0.000000 -0.120000 1.700 CLO1 0.000000 -0.110000 2.100 CLN1 0.000000 -0.110000 2.100 CLO2 0.000000 -0.110000 2.100 CLN2 0.000000 -0.110000 2.100 CLC 0.000000 -0.110000 2.100 CCL1 0.000000 -0.055000 1.500 CCL2 0.000000 -0.055000 1.500 CCM1 0.000000 -0.055000 1.500 CCM2 0.000000 -0.055000 1.500 CMO1 0.000000 -0.110000 2.100 CMN1 0.000000 -0.110000 2.100 CMO2 0.000000 -0.110000 2.100 CMN2 0.000000 -0.110000 2.100 CMC 0.000000 -0.110000 2.100 NLM 0.000000 -0.200000 1.850 NMM 0.000000 -0.200000 1.850 NL3 0.000000 -0.200000 1.850 NM3 0.000000 -0.200000 1.850 NL5 0.000000 -0.200000 1.850 NM5 0.000000 -0.200000 1.850 HCL1 0.000000 -0.022000 1.320 HCL2 0.000000 -0.022000 1.320 HCM1 0.000000 -0.022000 1.320 HCM2 0.000000 -0.022000 1.320 HH 0.000000 -0.220000 0.224 END