REMARK Engh & Huber parameters from PARHCSDX with sigmas (free format). ! NOTE ON THE FORMAT OF THIS DICTIONARY: ! Entries are entirely free format; each text or numeric item is separated by at ! least one blank character, and extra blanks and tabs are treated as cosmetic. ! Each record is identified by a keyword: ! REMARK, RESIDUE, DISTANCE, DIHEDRAL, RING, CHIRAL, PLANE, ATOM or END; ! only the first 4 characters are used and it is not case-sensitive. ! Other text items are significant in their entirety, they are treated as ! case-sensitive, and they are assumed to be left-justified unless enclosed in ! apostrophes. So for example, the symbol for a calcium atom is CA (or 'CA', ! 'CA ' or 'CA '), but that for an alpha-carbon is ' CA' (or ' CA '). ! If a text item contains one or more significant apostrophes (e.g. atom names ! in carbohydrates), each apostrophe must be doubled, and the whole item ! enclosed in a further pair of apostrophes, unless already enclosed. ! A record may be continued onto succeeding lines, with up to 24 continuation ! lines, by terminating each continued line with a blank-separated hyphen (-). RESI ACE DIST ' CH3' 1 1.516 0.010 2 2.393 0.031 3 2.420 0.031 DIST ' C ' 1 1.231 0.020 DIST ' O ' PLAN PLANE1 1 2 1 2 3 4 RESI ADE DIST ' N9 ' 1 1.370 0.000 2 2.240 0.000 3 2.190 0.000 8 2.430 0.000 - 9 1.370 0.000 DIST ' C8 ' 1 1.300 0.000 2 2.120 0.000 8 2.170 0.000 DIST ' N7 ' 1 1.390 0.000 2 2.550 0.000 7 2.260 0.000 DIST ' C5 ' 1 1.400 0.000 2 2.420 0.000 3 2.350 0.000 5 2.430 0.000 - 6 1.370 0.000 DIST ' C6 ' 1 1.340 0.000 2 1.350 0.000 3 2.310 0.000 5 2.360 0.000 DIST ' N6 ' 1 2.320 0.000 DIST ' N1 ' 1 1.330 0.000 2 2.390 0.000 DIST ' C2 ' 1 1.310 0.000 2 2.200 0.000 DIST ' N3 ' 1 1.350 0.000 DIST ' C4 ' PLAN PLANE1 1 2 1 2 3 4 5 6 7 8 9 10 RESI ALA DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.446 0.039 - 3 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.521 0.033 2 1.525 0.021 3 2.401 0.032 - 4 2.425 0.034 DIST ' CB ' 1 2.503 0.039 DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 4 DIHE PSI 1 2 4 6 DIHE OMEGA 2 4 6 7 CHIR CHIRL1 1 2 4 3 PLAN PLANE1 1 2 2 4 5 6 RESI ARG DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 9 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.559 0.042 8 1.525 0.021 - 9 2.401 0.032 10 2.425 0.034 DIST ' CB ' 1 1.520 0.030 2 2.510 0.049 7 2.504 0.038 DIST ' CG ' 1 1.520 0.030 2 2.471 0.043 DIST ' CD ' 1 1.460 0.018 2 2.466 0.026 DIST ' NE ' 1 1.329 0.014 2 2.299 0.030 3 2.299 0.030 DIST ' CZ ' 1 1.326 0.018 2 1.326 0.018 DIST ' NH1' 1 2.293 0.030 DIST ' NH2' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 10 DIHE PSI 1 2 10 12 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE CHI3 3 4 5 6 DIHE CHI4 4 5 6 7 DIHE CHI5 5 6 7 8 DIHE OMEGA 2 10 12 13 CHIR CHIRL1 1 2 10 3 PLAN PLANE1 1 2 2 10 11 12 PLAN PLANE2 2 1 5 6 7 8 9 RESI ARX DIST ' NE ' 1 1.350 0.000 2 2.320 0.000 3 2.320 0.000 DIST ' CZ ' 1 1.330 0.000 2 1.330 0.000 DIST ' NH1' 1 2.300 0.000 DIST ' NH2' PLAN PLANE2 2 1 1 2 3 4 RESI ASL DIST ' CB ' 1 1.530 0.000 2 2.470 0.000 3 2.470 0.000 DIST ' CG ' 1 1.320 0.000 2 1.320 0.000 DIST ' OD1' 1 2.290 0.000 DIST ' ND2' PLAN PLANE2 2 1 1 2 3 4 RESI ASN DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 6 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.534 0.030 5 1.525 0.021 - 6 2.401 0.032 7 2.425 0.034 DIST ' CB ' 1 1.516 0.025 2 2.393 0.036 3 2.419 0.034 4 2.504 0.038 DIST ' CG ' 1 1.231 0.020 2 1.328 0.021 DIST ' OD1' 1 2.245 0.028 DIST ' ND2' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 7 DIHE PSI 1 2 7 9 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE OMEGA 2 7 9 10 CHIR CHIRL1 1 2 7 3 PLAN PLANE1 1 2 2 7 8 9 PLAN PLANE2 2 1 3 4 5 6 RESI ASP DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 6 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.534 0.030 5 1.525 0.021 - 6 2.401 0.032 7 2.425 0.034 DIST ' CB ' 1 1.516 0.025 2 2.379 0.039 3 2.379 0.039 4 2.504 0.038 DIST ' CG ' 1 1.249 0.019 2 1.249 0.019 DIST ' OD1' 1 2.194 0.034 DIST ' OD2' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 7 DIHE PSI 1 2 7 9 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE OMEGA 2 7 9 10 CHIR CHIRL1 1 2 7 3 PLAN PLANE1 1 2 2 7 8 9 PLAN PLANE2 2 1 3 4 5 6 RESI ASX DIST ' CB ' 1 1.530 0.000 2 2.400 0.000 3 2.400 0.000 DIST ' CG ' 1 1.240 0.000 2 1.240 0.000 DIST ' OD1' 1 2.150 0.000 DIST ' OD2' PLAN PLANE2 2 1 1 2 3 4 RESI CAM DIST ' NXT' -2 1.328 0.021 -1 2.245 0.028 RESI CAR DIST ' OXT' -2 1.249 0.019 -1 2.194 0.034 RESI CPR DIST ' N ' -2 1.341 0.016 -1 2.250 0.027 1 1.466 0.015 2 2.345 0.027 - 3 2.332 0.038 4 1.473 0.014 5 2.477 0.042 DIST ' CA ' -3 2.463 0.062 1 1.530 0.020 2 2.390 0.052 3 2.437 0.026 - 4 1.525 0.021 5 2.401 0.032 6 2.425 0.034 DIST ' CB ' 1 1.492 0.050 2 2.393 0.070 3 2.504 0.038 DIST ' CG ' 1 1.503 0.034 DIST ' CD ' -6 2.497 0.050 DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 6 DIHE PSI 1 2 6 8 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE CHI3 3 4 5 1 DIHE CHI4 4 5 1 2 DIHE OMEGA 2 6 8 9 RING 5 CHIR CHIRL1 1 2 6 3 PLAN PLANE1 1 2 2 6 7 8 RESI CYH DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 4 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.810 0.049 3 1.525 0.021 - 4 2.401 0.032 5 2.425 0.034 DIST ' CB ' 1 1.808 0.033 2 2.504 0.038 DIST ' SG ' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 5 DIHE PSI 1 2 5 7 DIHE CHI1 1 2 3 4 DIHE OMEGA 2 5 7 8 CHIR CHIRL1 1 2 5 3 PLAN PLANE1 1 2 2 5 6 7 RESI CYS DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 4 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.822 0.043 3 1.525 0.021 - 4 2.401 0.032 5 2.425 0.034 DIST ' CB ' 1 1.822 0.020 2 2.504 0.038 DIST ' SG ' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 5 DIHE PSI 1 2 5 7 DIHE CHI1 1 2 3 4 DIHE OMEGA 2 5 7 8 CHIR CHIRL1 1 2 5 3 PLAN PLANE1 1 2 2 5 6 7 RESI CYT DIST ' N1 ' 1 1.340 0.000 2 2.220 0.000 3 2.320 0.000 6 2.320 0.000 - 7 1.360 0.000 DIST ' C2 ' 1 1.230 0.000 2 1.360 0.000 3 2.320 0.000 6 2.320 0.000 DIST ' O2 ' 1 2.240 0.000 DIST ' N3 ' 1 1.340 0.000 2 2.320 0.000 3 2.320 0.000 DIST ' C4 ' 1 1.320 0.000 2 1.430 0.000 3 2.320 0.000 DIST ' N4 ' 1 2.320 0.000 DIST ' C5 ' 1 1.340 0.000 DIST ' C6 ' PLAN PLANE1 1 2 1 2 3 4 5 6 7 8 9 RESI FMP DIST ' N1 ' 1 1.300 0.000 2 2.350 0.000 4 2.360 0.000 5 1.350 0.000 - 6 2.300 0.000 DIST ' C2 ' 1 1.330 0.000 2 2.320 0.000 4 2.290 0.000 DIST ' N3 ' 1 1.420 0.000 2 2.380 0.000 7 2.590 0.000 DIST ' C4 ' 1 1.340 0.000 2 2.410 0.000 4 2.140 0.000 5 2.180 0.000 - 6 1.400 0.000 DIST ' C5 ' 1 1.410 0.000 2 2.410 0.000 3 1.350 0.000 4 2.220 0.000 - 5 2.220 0.000 DIST ' C6 ' 1 1.320 0.000 2 2.540 0.000 DIST ' N6 ' DIST ' N7 ' 1 1.350 0.000 2 2.130 0.000 DIST ' N8 ' 1 1.290 0.000 2 2.470 0.000 DIST ' C9 ' 1 1.510 0.000 2 2.550 0.000 7 2.410 0.000 DIST ' C1*' 1 1.560 0.000 2 2.380 0.000 3 2.360 0.000 5 2.350 0.000 - 6 1.440 0.000 DIST ' C2*' 1 1.440 0.000 2 1.510 0.000 3 2.420 0.000 4 2.370 0.000 - 5 2.400 0.000 DIST ' O2*' 1 2.440 0.000 DIST ' C3*' 1 1.410 0.000 2 1.530 0.000 3 2.330 0.000 4 2.560 0.000 DIST ' O3*' 1 2.460 0.000 DIST ' C4*' 1 1.440 0.000 2 1.500 0.000 3 2.420 0.000 DIST ' O4*' 1 2.410 0.000 DIST ' C5*' 1 1.420 0.000 2 2.600 0.000 DIST ' O5*' 1 1.600 0.000 2 2.470 0.000 3 2.540 0.000 4 2.470 0.000 DIST ' P ' 1 1.500 0.000 2 1.500 0.000 3 1.580 0.000 DIST ' O1P' 1 2.550 0.000 2 2.540 0.000 DIST ' O2P' 1 2.530 0.000 DIST ' O3P' CHIR CHIRL1 10 11 17 12 CHIR CHIRL2 11 12 14 13 CHIR CHIRL3 12 14 15 16 CHIR CHIRL4 14 16 17 18 PLAN PLANE1 1 2 1 2 3 4 5 6 7 8 9 10 11 RESI GLL DIST ' CG ' 1 1.530 0.000 2 2.480 0.000 3 2.480 0.000 DIST ' CD ' 1 1.330 0.000 2 1.330 0.000 DIST ' OE1' 1 2.300 0.000 DIST ' NE2' PLAN PLANE2 2 1 1 2 3 4 RESI GLN DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 7 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.559 0.042 6 1.525 0.021 - 7 2.401 0.032 8 2.425 0.034 DIST ' CB ' 1 1.520 0.030 2 2.526 0.041 5 2.504 0.038 DIST ' CG ' 1 1.516 0.025 2 2.393 0.036 3 2.419 0.034 DIST ' CD ' 1 1.231 0.020 2 1.328 0.021 DIST ' OE1' 1 2.245 0.028 DIST ' NE2' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 8 DIHE PSI 1 2 8 10 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE CHI3 3 4 5 6 DIHE OMEGA 2 8 10 11 CHIR CHIRL1 1 2 8 3 PLAN PLANE1 1 2 2 8 9 10 PLAN PLANE2 2 1 4 5 6 7 RESI GLU DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 7 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.559 0.042 6 1.525 0.021 - 7 2.401 0.032 8 2.425 0.034 DIST ' CB ' 1 1.520 0.030 2 2.526 0.041 5 2.504 0.038 DIST ' CG ' 1 1.516 0.025 2 2.379 0.039 3 2.379 0.039 DIST ' CD ' 1 1.249 0.019 2 1.249 0.019 DIST ' OE1' 1 2.194 0.034 DIST ' OE2' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 8 DIHE PSI 1 2 8 10 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE CHI3 3 4 5 6 DIHE OMEGA 2 8 10 11 CHIR CHIRL1 1 2 8 3 PLAN PLANE1 1 2 2 8 9 10 PLAN PLANE2 2 1 4 5 6 7 RESI GLX DIST ' CG ' 1 1.520 0.000 2 2.390 0.000 3 2.390 0.000 DIST ' CD ' 1 1.240 0.000 2 1.240 0.000 DIST ' OE1' 1 2.150 0.000 DIST ' OE2' PLAN PLANE2 2 1 1 2 3 4 RESI GLY DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.451 0.016 2 2.467 0.045 DIST ' CA ' -3 2.416 0.028 1 1.516 0.010 2 2.393 0.031 3 2.420 0.031 DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 3 DIHE PSI 1 2 3 5 DIHE OMEGA 2 3 5 6 PLAN PLANE1 1 2 2 3 4 5 RESI GUA DIST ' N9 ' 1 1.380 0.000 2 2.090 0.000 3 2.200 0.000 9 2.430 0.000 - 10 1.380 0.000 DIST ' C8 ' 1 1.310 0.000 2 2.020 0.000 9 2.070 0.000 DIST ' N7 ' 1 1.390 0.000 2 2.550 0.000 8 2.280 0.000 DIST ' C5 ' 1 1.420 0.000 2 2.380 0.000 3 2.320 0.000 6 2.460 0.000 - 7 1.380 0.000 DIST ' C6 ' 1 1.230 0.000 2 1.400 0.000 3 2.270 0.000 6 2.410 0.000 DIST ' O6 ' 1 2.260 0.000 DIST ' N1 ' 1 1.380 0.000 2 2.310 0.000 3 2.380 0.000 DIST ' C2 ' 1 1.340 0.000 2 1.330 0.000 3 2.230 0.000 DIST ' N2 ' 1 2.320 0.000 DIST ' N3 ' 1 1.360 0.000 DIST ' C4 ' PLAN PLANE1 1 2 1 2 3 4 5 6 7 8 9 10 11 RESI HEM DIST 'FE ' 15 2.090 0.000 21 2.090 0.000 29 2.090 0.000 37 2.090 0.000 DIST ' CAA' 1 1.530 0.000 16 1.530 0.000 17 2.450 0.000 DIST ' CBA' 1 1.530 0.000 2 2.200 0.000 3 2.200 0.000 DIST ' CGA' 1 1.250 0.000 2 1.250 0.000 DIST ' O1A' 1 1.770 0.000 DIST ' O2A' DIST ' CAD' 1 1.530 0.000 33 2.450 0.000 34 1.530 0.000 DIST ' CBD' 1 1.530 0.000 2 2.200 0.000 3 2.200 0.000 33 2.450 0.000 DIST ' CGD' 1 1.250 0.000 2 1.250 0.000 DIST ' O1D' 1 1.770 0.000 DIST ' O2D' DIST ' CHA' 4 2.450 0.000 5 1.390 0.000 6 2.450 0.000 26 2.450 0.000 - 29 2.450 0.000 30 1.390 0.000 DIST ' CHB' 3 2.450 0.000 6 2.450 0.000 7 1.390 0.000 9 2.450 0.000 - 10 1.390 0.000 11 2.450 0.000 DIST ' CHC' 8 2.450 0.000 11 2.450 0.000 12 1.390 0.000 16 2.450 0.000 - 17 1.390 0.000 18 2.450 0.000 DIST ' CHD' 15 2.450 0.000 18 2.450 0.000 19 1.390 0.000 23 2.450 0.000 - 24 1.390 0.000 25 2.450 0.000 DIST ' NA ' 1 1.380 0.000 2 2.200 0.000 3 2.200 0.000 4 1.380 0.000 - 6 2.960 0.000 22 2.960 0.000 DIST ' C1A' 1 1.390 0.000 2 2.200 0.000 3 2.200 0.000 25 2.450 0.000 DIST ' C2A' 1 1.390 0.000 2 2.200 0.000 3 2.450 0.000 DIST ' C3A' 1 1.390 0.000 2 1.530 0.000 DIST ' C4A' 3 2.450 0.000 DIST ' CMA' DIST ' NB ' 1 1.380 0.000 2 2.200 0.000 3 2.200 0.000 4 1.380 0.000 - 8 2.960 0.000 DIST ' C1B' 1 1.390 0.000 2 2.200 0.000 3 2.200 0.000 DIST ' C2B' 1 1.390 0.000 2 2.200 0.000 3 1.530 0.000 4 2.450 0.000 DIST ' C3B' 1 1.390 0.000 2 2.450 0.000 3 1.390 0.000 4 2.450 0.000 DIST ' C4B' 5 2.450 0.000 DIST ' CMB' DIST ' CAB' 1 1.390 0.000 DIST ' CBB' DIST ' NC ' 1 1.380 0.000 2 2.200 0.000 3 2.200 0.000 4 1.380 0.000 - 8 2.960 0.000 DIST ' C1C' 1 1.390 0.000 2 2.200 0.000 3 2.200 0.000 DIST ' C2C' 1 1.390 0.000 2 2.200 0.000 3 1.530 0.000 4 2.450 0.000 DIST ' C3C' 1 1.390 0.000 2 2.450 0.000 3 1.390 0.000 4 2.450 0.000 DIST ' C4C' 5 2.450 0.000 DIST ' CMC' DIST ' CAC' 1 1.390 0.000 DIST ' CBC' DIST ' ND ' 1 1.380 0.000 2 2.200 0.000 3 2.200 0.000 4 1.380 0.000 DIST ' C1D' 1 1.390 0.000 2 2.200 0.000 3 2.200 0.000 DIST ' C2D' 1 1.390 0.000 2 2.200 0.000 3 1.530 0.000 DIST ' C3D' 1 1.390 0.000 2 2.450 0.000 DIST ' C4D' DIST ' CMD' RESI HIS DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 8 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.536 0.025 7 1.525 0.021 - 8 2.401 0.032 9 2.425 0.034 DIST ' CB ' 1 1.497 0.014 2 2.524 0.024 3 2.597 0.021 6 2.504 0.038 DIST ' CG ' 1 1.378 0.011 2 1.354 0.011 3 2.202 0.026 DIST ' ND1' 1 2.183 0.019 2 1.321 0.010 3 2.143 0.018 DIST ' CD2' 1 2.194 0.018 2 1.374 0.011 DIST ' CE1' 1 1.321 0.010 DIST ' NE2' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 9 DIHE PSI 1 2 9 11 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE OMEGA 2 9 11 12 CHIR CHIRL1 1 2 9 3 PLAN PLANE1 1 2 2 9 10 11 PLAN PLANE2 2 1 3 4 5 6 7 8 RESI ILE DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.479 0.037 - 6 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.540 0.027 2 2.521 0.038 3 2.515 0.044 - 5 1.525 0.021 6 2.401 0.032 7 2.425 0.034 DIST ' CB ' 1 1.530 0.020 2 1.521 0.033 3 2.549 0.048 4 2.497 0.044 DIST ' CG1' 1 2.510 0.055 2 1.513 0.039 DIST ' CG2' DIST ' CD1' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 7 DIHE PSI 1 2 7 9 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 6 DIHE OMEGA 2 7 9 10 CHIR CHIRL1 1 2 7 3 CHIR CHIRL2 2 3 4 5 PLAN PLANE1 1 2 2 7 8 9 RESI LEU DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 6 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.599 0.055 5 1.525 0.021 - 6 2.401 0.032 7 2.425 0.034 DIST ' CB ' 1 1.530 0.020 2 2.510 0.055 3 2.510 0.055 4 2.504 0.038 DIST ' CG ' 1 1.521 0.033 2 1.521 0.033 DIST ' CD1' 1 2.504 0.051 DIST ' CD2' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 7 DIHE PSI 1 2 7 9 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE OMEGA 2 7 9 10 CHIR CHIRL1 1 2 7 3 PLAN PLANE1 1 2 2 7 8 9 RESI LYS DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 7 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.559 0.042 6 1.525 0.021 - 7 2.401 0.032 8 2.425 0.034 DIST ' CB ' 1 1.520 0.030 2 2.510 0.049 5 2.504 0.038 DIST ' CG ' 1 1.520 0.030 2 2.510 0.049 DIST ' CD ' 1 1.520 0.030 2 2.493 0.059 DIST ' CE ' 1 1.489 0.030 DIST ' NZ ' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 8 DIHE PSI 1 2 8 10 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE CHI3 3 4 5 6 DIHE CHI4 4 5 6 7 DIHE OMEGA 2 8 10 11 CHIR CHIRL1 1 2 8 3 PLAN PLANE1 1 2 2 8 9 10 RESI MET DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 6 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.559 0.042 5 1.525 0.021 - 6 2.401 0.032 7 2.425 0.034 DIST ' CB ' 1 1.520 0.030 2 2.771 0.061 4 2.504 0.038 DIST ' CG ' 1 1.803 0.034 2 2.771 0.068 DIST ' SD ' 1 1.791 0.059 DIST ' CE ' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 7 DIHE PSI 1 2 7 9 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE CHI3 3 4 5 6 DIHE OMEGA 2 7 9 10 CHIR CHIRL1 1 2 7 3 PLAN PLANE1 1 2 2 7 8 9 RESI PHE DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 9 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.540 0.029 8 1.525 0.021 - 9 2.401 0.032 10 2.425 0.034 DIST ' CB ' 1 1.502 0.023 2 2.509 0.034 3 2.509 0.034 7 2.504 0.038 DIST ' CG ' 1 1.384 0.021 2 1.384 0.021 3 2.404 0.038 DIST ' CD1' 1 2.380 0.032 2 1.382 0.030 4 2.394 0.043 DIST ' CD2' 2 1.382 0.030 3 2.394 0.043 DIST ' CE1' 1 2.394 0.043 2 1.382 0.030 DIST ' CE2' 1 1.382 0.030 DIST ' CZ ' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 10 DIHE PSI 1 2 10 12 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE OMEGA 2 10 12 13 CHIR CHIRL1 1 2 10 3 PLAN PLANE1 1 2 2 10 11 12 PLAN PLANE2 2 1 3 4 5 6 7 8 9 RESI PHO DIST ' P1 ' 1 1.580 0.000 2 1.480 0.000 3 1.480 0.000 DIST ' O1 ' 1 2.490 0.000 2 2.490 0.000 DIST ' O3''' 1 2.490 0.000 DIST ' O5''' RESI PRO DIST ' N ' -2 1.341 0.016 -1 2.250 0.027 1 1.466 0.015 2 2.345 0.027 - 3 2.332 0.038 4 1.473 0.014 5 2.477 0.042 DIST ' CA ' -3 2.463 0.062 1 1.530 0.020 2 2.390 0.052 3 2.437 0.026 - 4 1.525 0.021 5 2.401 0.032 6 2.425 0.034 DIST ' CB ' 1 1.492 0.050 2 2.393 0.070 3 2.504 0.038 DIST ' CG ' 1 1.503 0.034 DIST ' CD ' -6 2.497 0.050 DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 6 DIHE PSI 1 2 6 8 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE CHI3 3 4 5 1 DIHE CHI4 4 5 1 2 DIHE OMEGA 2 6 8 9 RING 5 CHIR CHIRL1 1 2 6 3 PLAN PLANE1 1 2 2 6 7 8 RESI SER DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 4 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.431 0.037 3 1.525 0.021 - 4 2.401 0.032 5 2.425 0.034 DIST ' CB ' 1 1.417 0.020 2 2.504 0.038 DIST ' OG ' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 5 DIHE PSI 1 2 5 7 DIHE CHI1 1 2 3 4 DIHE OMEGA 2 5 7 8 CHIR CHIRL1 1 2 5 3 PLAN PLANE1 1 2 2 5 6 7 RESI SUG ! Note that ' in atom name must be given as ''. DIST ' C1''' 1 1.520 0.000 2 2.420 0.000 3 2.410 0.000 5 1.410 0.000 - 6 2.720 0.000 DIST ' C2''' 1 1.530 0.000 2 2.380 0.000 4 2.160 0.000 5 1.410 0.000 DIST ' C3''' 1 1.530 0.000 3 2.370 0.000 5 1.420 0.000 DIST ' C4''' 1 1.510 0.000 2 1.460 0.000 4 2.390 0.000 DIST ' C5''' 1 2.700 0.000 4 1.430 0.000 DIST ' O1''' DIST ' O2''' 1 2.330 0.000 DIST ' O3''' DIST ' O5''' RESI THR DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.479 0.037 - 5 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.540 0.027 2 2.515 0.044 3 2.430 0.034 - 4 1.525 0.021 5 2.401 0.032 6 2.425 0.034 DIST ' CB ' 1 1.521 0.033 2 1.433 0.016 3 2.497 0.044 DIST ' CG2' 1 2.410 0.042 DIST ' OG1' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 6 DIHE PSI 1 2 6 8 DIHE CHI1 1 2 3 4 DIHE OMEGA 2 6 8 9 CHIR CHIRL1 1 2 6 3 CHIR CHIRL2 2 3 5 4 PLAN PLANE1 1 2 2 6 7 8 RESI TRP DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 12 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.534 0.041 11 1.525 0.021 - 12 2.401 0.032 13 2.425 0.034 DIST ' CB ' 1 1.498 0.031 2 2.562 0.039 9 2.621 0.036 10 2.504 0.038 DIST ' CG ' 1 1.365 0.025 2 2.246 0.032 3 2.288 0.027 7 2.605 0.024 - 8 1.433 0.018 DIST ' CD1' 1 1.374 0.021 2 2.233 0.032 7 2.239 0.034 DIST ' NE1' 1 1.370 0.011 2 2.506 0.026 6 2.240 0.025 DIST ' CE2' 1 1.394 0.021 2 2.361 0.029 5 1.409 0.017 4 2.416 0.024 DIST ' CZ2' 1 1.368 0.019 2 2.415 0.031 4 2.456 0.026 DIST ' CH2' 1 1.400 0.025 2 2.423 0.037 DIST ' CZ3' 1 1.382 0.030 2 2.390 0.033 DIST ' CE3' 1 1.398 0.016 DIST ' CD2' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 13 DIHE PSI 1 2 13 15 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE OMEGA 2 13 15 16 CHIR CHIRL1 1 2 13 3 PLAN PLANE1 1 2 2 13 14 15 PLAN PLANE2 2 1 3 4 5 6 7 8 9 10 11 12 RESI TYR DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 10 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.550 0.036 9 1.525 0.021 - 10 2.401 0.032 11 2.425 0.034 DIST ' CB ' 1 1.512 0.022 2 2.523 0.032 3 2.523 0.032 8 2.504 0.038 DIST ' CG ' 1 1.389 0.021 2 1.389 0.021 3 2.414 0.037 4 2.414 0.037 DIST ' CD1' 1 2.382 0.032 2 1.382 0.030 4 2.385 0.040 DIST ' CD2' 2 1.382 0.030 3 2.385 0.040 DIST ' CE1' 1 2.390 0.038 2 1.378 0.024 3 2.384 0.045 DIST ' CE2' 1 1.378 0.024 2 2.384 0.045 DIST ' CZ ' 1 1.376 0.021 DIST ' OH ' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 11 DIHE PSI 1 2 11 13 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE OMEGA 2 11 13 14 CHIR CHIRL1 1 2 11 3 PLAN PLANE1 1 2 2 11 12 13 PLAN PLANE2 2 1 3 4 5 6 7 8 9 10 RESI URI DIST ' N1 ' 1 1.370 0.000 2 2.230 0.000 3 2.320 0.000 6 1.370 0.000 - 7 2.360 0.000 DIST ' C2 ' 1 1.220 0.000 2 1.380 0.000 3 2.460 0.000 6 2.400 0.000 DIST ' O2 ' 1 2.280 0.000 DIST ' N3 ' 1 1.380 0.000 2 2.270 0.000 3 2.370 0.000 DIST ' C4 ' 1 1.230 0.000 2 1.440 0.000 3 2.420 0.000 DIST ' O4 ' 1 2.370 0.000 DIST ' C5 ' 1 1.340 0.000 DIST ' C6 ' PLAN PLANE1 1 2 1 2 3 4 5 6 7 8 RESI VAL DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.479 0.037 - 5 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.540 0.027 2 2.515 0.044 3 2.515 0.044 - 4 1.525 0.021 5 2.401 0.032 6 2.425 0.034 DIST ' CB ' 1 1.521 0.033 2 1.521 0.033 3 2.497 0.044 DIST ' CG1' 1 2.504 0.051 DIST ' CG2' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 6 DIHE PSI 1 2 6 8 DIHE CHI1 1 2 3 4 DIHE OMEGA 2 6 8 9 CHIR CHIRL1 1 2 6 3 PLAN PLANE1 1 2 2 6 7 8 RESI BOC DIST ' CA ' 1 1.530 0.000 2 1.530 0.000 3 1.530 0.000 4 1.430 0.000 - 5 2.470 0.000 DIST ' CB1' 1 2.510 0.000 2 2.510 0.000 3 2.420 0.000 DIST ' CB2' 1 2.510 0.000 2 2.420 0.000 DIST ' CB3' 1 2.420 0.000 DIST ' OB ' 1 1.430 0.000 2 2.320 0.000 3 2.310 0.000 DIST ' C ' 1 1.230 0.000 2 1.320 0.000 3 2.440 0.000 DIST ' O ' 1 2.240 0.000 DIHE OMEGA 5 6 8 9 PLAN PLANE1 1 2 5 6 7 8 RESI CHS DIST ' N ' 1 1.470 0.000 2 2.460 0.000 9 2.460 0.000 DIST ' CA ' 1 1.530 0.000 2 2.530 0.000 8 1.530 0.000 9 2.420 0.000 - 10 2.530 0.000 DIST ' CB ' 1 1.530 0.000 2 2.530 0.000 3 2.530 0.000 7 2.530 0.000 DIST ' CG ' 1 1.530 0.000 2 1.530 0.000 3 2.530 0.000 4 2.530 0.000 DIST ' CD1' 1 2.530 0.000 2 1.530 0.000 4 2.530 0.000 DIST ' CD2' 2 1.530 0.000 3 2.530 0.000 DIST ' CE1' 1 2.530 0.000 2 1.530 0.000 DIST ' CE2' 1 1.530 0.000 DIST ' CZ ' DIST ' CH ' 1 1.430 0.000 2 1.520 0.000 3 2.510 0.000 DIST ' OH ' 1 2.420 0.000 DIST ' CM ' 1 1.520 0.000 2 2.390 0.000 3 2.430 0.000 DIST ' C ' 1 1.230 0.000 2 1.320 0.000 3 2.440 0.000 DIST ' O ' 1 2.240 0.000 CHIR CHIRL1 1 2 10 3 CHIR CHIRL2 2 10 12 11 PLAN PLANE1 1 2 12 13 14 15 RESI DBZ DIST ' N ' 1 1.470 0.000 2 2.510 0.000 DIST ' CB ' 1 1.530 0.000 2 2.530 0.000 8 2.530 0.000 DIST ' CG ' 1 1.390 0.000 2 2.410 0.000 4 2.410 0.000 7 1.390 0.000 DIST ' CD1' 1 1.390 0.000 2 2.410 0.000 6 2.410 0.000 DIST ' CE1' 1 1.390 0.000 2 2.410 0.000 DIST ' CZ ' 1 1.390 0.000 2 2.530 0.000 DIST ' CE2' 1 1.530 0.000 2 2.450 0.000 3 1.390 0.000 DIST ' CH2' 1 1.470 0.000 2 2.530 0.000 DIST ' NH2' DIST ' CD2' PLAN PLANE2 2 1 2 3 4 5 6 7 8 10 RESI FOG DIST ' N ' 1 1.470 0.000 2 2.460 0.000 9 2.460 0.000 DIST ' CA ' 1 1.520 0.000 2 2.510 0.000 8 1.530 0.000 9 2.450 0.000 DIST ' CB ' 1 1.520 0.000 2 2.530 0.000 6 2.530 0.000 7 2.510 0.000 DIST ' CG ' 1 1.390 0.000 2 2.410 0.000 4 2.410 0.000 5 1.390 0.000 DIST ' CD1' 1 1.390 0.000 2 2.410 0.000 4 2.410 0.000 DIST ' CE1' 1 1.390 0.000 2 2.410 0.000 DIST ' CZ ' 1 1.390 0.000 2 2.410 0.000 DIST ' CE2' 1 1.390 0.000 DIST ' CD2' DIST ' CH ' 1 1.420 0.000 2 1.530 0.000 3 2.510 0.000 DIST ' OH ' 1 2.420 0.000 DIST ' CM ' 1 1.530 0.000 2 2.510 0.000 DIST ' CA1' 1 1.530 0.000 2 2.390 0.000 3 2.420 0.000 DIST ' C ' 1 1.230 0.000 2 1.320 0.000 3 2.440 0.000 DIST ' O ' 1 2.240 0.000 CHIR CHIRL1 1 2 10 3 PLAN PLANE1 1 2 13 14 15 16 PLAN PLANE2 2 1 3 4 5 6 7 8 9 RESI FRF DIST ' N ' 1 1.470 0.000 2 2.460 0.000 9 2.460 0.000 DIST ' CA ' 1 1.530 0.000 2 2.510 0.000 8 1.520 0.000 9 2.450 0.000 DIST ' CB ' 1 1.530 0.000 2 2.530 0.000 3 2.530 0.000 7 2.530 0.000 DIST ' CG ' 1 1.390 0.000 2 1.390 0.000 3 2.410 0.000 DIST ' CD1' 1 2.410 0.000 2 1.390 0.000 3 2.410 0.000 DIST ' CD2' 2 1.390 0.000 3 2.410 0.000 DIST ' CE1' 1 2.410 0.000 2 1.390 0.000 DIST ' CE2' 1 1.390 0.000 DIST ' CZ ' DIST ' CT ' 1 1.470 0.000 2 2.460 0.000 DIST ' N1 ' 1 1.470 0.000 2 2.460 0.000 9 2.460 0.000 DIST ' CA1' 1 1.530 0.000 2 2.510 0.000 8 1.520 0.000 9 2.390 0.000 - 10 2.420 0.000 DIST ' CB1' 1 1.530 0.000 2 2.530 0.000 3 2.530 0.000 7 2.490 0.000 DIST ' CG1' 1 1.390 0.000 2 1.390 0.000 3 2.410 0.000 DIST ' CD3' 1 2.410 0.000 2 1.390 0.000 4 2.410 0.000 DIST ' CD4' 2 1.390 0.000 3 2.410 0.000 DIST ' CE3' 1 2.410 0.000 2 1.390 0.000 DIST ' CE4' 1 1.390 0.000 DIST ' CZ1' DIST ' C ' 1 1.230 0.000 2 1.320 0.000 3 2.440 0.000 DIST ' O ' 1 2.240 0.000 DIHE PHI -1 1 2 10 DIHE PSI 11 12 20 22 DIHE OMEGA 12 20 22 23 CHIR CHIRL1 1 2 10 3 CHIR CHIRL2 11 12 20 13 PLAN PLANE1 1 2 12 20 21 22 PLAN PLANE2 2 1 3 4 5 6 7 8 9 PLAN PLANE3 2 1 13 14 15 16 17 18 19 RESI IPH DIST ' N ' 1 1.470 0.000 2 2.460 0.000 10 2.460 0.000 DIST ' CA ' 1 1.520 0.000 2 2.510 0.000 9 1.520 0.000 10 2.390 0.000 - 11 2.420 0.000 DIST ' CB ' 1 1.530 0.000 2 2.530 0.000 3 2.530 0.000 8 2.490 0.000 DIST ' CG ' 1 1.390 0.000 2 1.390 0.000 3 2.410 0.000 4 2.410 0.000 DIST ' CD1' 1 2.410 0.000 2 1.390 0.000 4 2.410 0.000 DIST ' CD2' 2 1.390 0.000 3 2.410 0.000 DIST ' CE1' 1 2.410 0.000 2 1.390 0.000 3 2.400 0.000 DIST ' CE2' 1 1.390 0.000 2 2.400 0.000 DIST ' CZ ' 1 1.380 0.000 DIST ' I ' DIST ' C ' 1 1.230 0.000 2 1.320 0.000 3 2.440 0.000 DIST ' O ' 1 2.240 0.000 DIHE PHI -1 1 2 11 DIHE PSI 1 2 11 13 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE OMEGA 2 11 13 14 CHIR CHIRL1 1 2 11 3 PLAN PLANE1 1 2 2 11 12 13 PLAN PLANE2 2 1 3 4 5 6 7 8 9 10 RESI NOR DIST ' N ' 1 1.420 0.000 2 2.540 0.000 9 2.430 0.000 DIST ' CA ' 1 1.510 0.000 2 2.460 0.000 8 1.390 0.000 9 2.340 0.000 - 10 2.500 0.000 DIST ' CB ' 1 1.540 0.000 2 2.500 0.000 3 2.500 0.000 7 2.510 0.000 DIST ' CG ' 1 1.540 0.000 2 1.540 0.000 3 2.530 0.000 DIST ' CD1' 1 2.540 0.000 2 1.540 0.000 4 2.570 0.000 DIST ' CD2' 2 1.540 0.000 3 2.540 0.000 DIST ' CE1' 1 2.540 0.000 2 1.540 0.000 DIST ' CE2' 1 1.540 0.000 DIST ' CZ ' DIST ' CH ' 1 1.400 0.000 2 1.540 0.000 3 2.340 0.000 DIST ' OH ' 1 2.420 0.000 DIST ' CI ' 1 1.230 0.000 2 1.400 0.000 3 2.300 0.000 DIST ' OG ' 1 2.200 0.000 DIST ' OI ' 1 1.460 0.000 2 2.460 0.000 3 2.460 0.000 DIST ' CN ' 1 1.550 0.000 2 1.530 0.000 DIST ' CM1' 1 2.550 0.000 DIST ' CM2' CHIR CHIRL1 1 2 10 3 CHIR CHIRL2 2 10 12 11 PLAN PLANE1 1 2 10 12 13 14 RESI PHA DIST ' N ' 1 1.470 0.000 2 2.460 0.000 9 2.460 0.000 DIST ' CA ' 1 1.530 0.000 2 2.530 0.000 8 1.530 0.000 9 2.420 0.000 - 10 2.530 0.000 DIST ' CB ' 1 1.530 0.000 2 2.530 0.000 3 2.530 0.000 7 2.530 0.000 DIST ' CG ' 1 1.390 0.000 2 1.390 0.000 3 2.410 0.000 4 2.410 0.000 DIST ' CD1' 1 2.410 0.000 2 1.390 0.000 4 2.410 0.000 DIST ' CD2' 2 1.390 0.000 3 2.410 0.000 DIST ' CE1' 1 2.410 0.000 2 1.390 0.000 DIST ' CE2' 1 1.390 0.000 DIST ' CZ ' DIST ' CH ' 1 1.430 0.000 2 1.520 0.000 3 2.510 0.000 DIST ' OH ' 1 2.420 0.000 DIST ' CM ' 1 1.520 0.000 2 2.390 0.000 3 2.430 0.000 DIST ' C ' 1 1.230 0.000 2 1.320 0.000 3 2.440 0.000 DIST ' O ' 1 2.240 0.000 CHIR CHIRL1 1 2 10 3 CHIR CHIRL2 2 10 12 11 PLAN PLANE1 1 2 12 13 14 15 PLAN PLANE2 2 1 3 4 5 6 7 8 9 RESI SMC DIST ' N ' 1 1.470 0.000 2 2.460 0.000 5 2.460 0.000 DIST ' CA ' 1 1.520 0.000 2 2.510 0.000 4 1.520 0.000 5 2.390 0.000 - 6 2.420 0.000 DIST ' CB ' 1 1.820 0.000 2 2.980 0.000 3 2.490 0.000 DIST ' SG ' 1 1.820 0.000 DIST ' CS ' DIST ' C ' 1 1.230 0.000 2 1.320 0.000 3 2.440 0.000 DIST ' O ' 1 2.240 0.000 DIHE PHI -1 1 2 6 DIHE PSI 1 2 6 8 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE OMEGA 2 6 8 9 CHIR CHIRL1 1 2 6 3 PLAN PLANE1 1 2 2 6 7 8 RESI SO4 DIST ' O1 ' 1 1.450 0.000 2 2.380 0.000 3 2.380 0.000 4 2.380 0.000 DIST ' S ' 1 1.450 0.000 2 1.450 0.000 3 1.450 0.000 DIST ' O2 ' 1 2.380 0.000 2 2.380 0.000 DIST ' O3 ' 1 2.380 0.000 DIST ' O4 ' RESI SRP DIST ' N ' 1 1.470 0.000 2 2.460 0.000 8 2.460 0.000 DIST ' CA ' 1 1.510 0.000 2 2.420 0.000 7 1.520 0.000 8 2.390 0.000 - 9 2.420 0.000 DIST ' CB ' 1 1.430 0.000 2 2.400 0.000 6 2.490 0.000 DIST ' OG ' 1 1.500 0.000 2 2.450 0.000 3 2.450 0.000 4 2.450 0.000 DIST ' P ' 1 1.500 0.000 2 1.500 0.000 3 1.500 0.000 DIST ' O1 ' DIST ' O2 ' DIST ' O3 ' DIST ' C ' 1 1.230 0.000 2 1.320 0.000 3 2.440 0.000 DIST ' O ' 1 2.240 0.000 CHIR CHIRAL 1 2 9 3 PLAN PLANE1 1 2 2 9 10 11 RESI NAG DIST ' C1 ' 1 1.530 0.000 2 2.520 0.000 4 2.480 0.000 8 2.450 0.000 - 11 1.460 0.000 DIST ' C2 ' 1 1.540 0.000 2 2.500 0.000 5 2.460 0.000 7 1.480 0.000 - 8 2.420 0.000 10 2.410 0.000 DIST ' C3 ' 1 1.540 0.000 2 2.480 0.000 6 2.440 0.000 7 1.450 0.000 - 8 2.430 0.000 DIST ' C4 ' 1 1.550 0.000 2 2.570 0.000 6 2.380 0.000 7 1.470 0.000 DIST ' C5 ' 1 1.520 0.000 6 2.410 0.000 7 1.460 0.000 8 2.400 0.000 DIST ' C6 ' 6 2.360 0.000 7 1.390 0.000 DIST ' C7 ' 1 1.510 0.000 2 1.380 0.000 7 1.220 0.000 DIST ' C8 ' 1 2.410 0.000 6 2.400 0.000 DIST ' N2 ' 5 2.290 0.000 DIST ' O3 ' DIST ' O4 ' DIST ' O5 ' DIST ' O6 ' DIST ' O7 ' CHIR CHIRL2 1 2 9 3 CHIR CHIRL3 2 3 4 10 CHIR CHIRL4 3 4 11 5 CHIR CHIRL5 4 5 12 6 PLAN PLANE2 2 1 7 8 9 14 RESI ETO DIST ' CH3' 1 1.530 0.000 2 2.420 0.000 DIST ' CH2' 1 1.430 0.000 DIST ' OH ' RESI MEH DIST ' N ' -2 1.329 0.014 -1 2.250 0.027 1 1.458 0.019 2 2.455 0.034 - 8 2.462 0.047 DIST ' CA ' -3 2.435 0.030 1 1.530 0.020 2 2.822 0.043 7 1.525 0.021 - 8 2.401 0.032 9 2.425 0.034 DIST ' CB ' 1 1.822 0.020 2 2.850 0.000 6 2.504 0.038 DIST ' SG ' 1 2.080 0.000 2 2.850 0.000 DIST ' SD ' 1 1.810 0.000 2 2.490 0.000 DIST ' CE ' 1 1.530 0.000 2 2.420 0.000 DIST ' CZ ' 1 1.430 0.000 DIST ' OH ' DIST ' C ' 1 1.231 0.020 DIST ' O ' DIHE PHI -1 1 2 9 DIHE PSI 1 2 9 11 DIHE CHI1 1 2 3 4 DIHE CHI2 2 3 4 5 DIHE CHI3 3 4 5 6 DIHE CHI4 4 5 6 7 DIHE CHI5 5 6 7 8 DIHE OMEGA 2 9 11 12 CHIR CHIRL1 1 2 9 3 PLAN PLANE1 1 2 2 9 10 11 END ATOM ' C' - 2.31 1.02 1.5886 0.865 - 20.8439 10.2075 0.5687 51.6512 - 0.2156 1.5 ATOM ' F' - 11.0424 7.3740 4.1346 0.4399 - 4.6538 0.3053 12.0546 31.2809 - 1.0097 1.25 ATOM ' H' - 0.489918 0.262003 0.196767 0.049879 - 20.6593 7.74039 49.5519 2.20159 - 0.001305 1.0 ATOM ' I' - 20.1472 18.9949 7.5138 2.2735 - 4.3470 0.3814 27.7659 66.8776 - 4.0172 1.8 ATOM ' N' - 12.2126 3.1322 2.0125 1.1663 - 0.0057 9.8933 28.9975 0.5826 - -11.529 1.35 ATOM ' O' - 3.0485 2.2868 1.5463 0.867 - 13.2771 5.7011 0.3239 32.9089 - 0.2508 1.3 ATOM ' P' - 6.4345 4.1791 1.78 1.4908 - 1.9067 27.157 0.526 68.1645 - 1.1149 1.6 ATOM ' S' - 6.9053 5.2034 1.4379 1.5863 - 1.4679 22.2151 0.2536 56.172 - 0.8669 1.6 ATOM 'FE' - 11.0424 7.3740 4.1346 0.4399 - 4.6538 0.3053 12.0546 31.2809 - 1.0097 0.5 ATOM 'SE' - 17.0006 5.8196 3.9731 4.3543 - 2.4098 0.2726 15.2372 43.8163 - 2.8409 1.7 ATOM 'ZN' - 11.9719 7.3862 6.4668 1.394 - 2.9946 0.2031 7.0826 18.0995 - 0.7807 0.5 END