#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cpl s GLN 2 N 0.00 1.72 0.04 0.38 -0.21 -1.26 -4.15 119.66 116.18 3cpl s GLN 2 Ca 0.00 -0.41 0.05 0.00 0.02 0.00 0.00 55.36 55.02 3cpl s GLN 2 Cb 0.00 -1.46 -0.02 0.00 1.00 0.00 0.00 33.01 32.53 3cpl s GLN 2 CO 0.00 -0.01 -0.14 0.15 -2.12 0.00 0.00 175.29 173.17 3cpl s LYS 3 N 0.80 0.95 -0.21 2.91 1.02 -0.50 -4.92 119.74 119.79 3cpl s LYS 3 Ca -0.12 -0.74 -0.26 0.00 0.02 0.00 0.00 55.97 54.86 3cpl s LYS 3 Cb -0.15 -0.95 -0.00 0.00 -0.52 0.00 0.00 37.83 36.20 3cpl s LYS 3 CO 0.02 0.24 0.90 0.99 -0.92 0.00 0.00 175.35 176.58 3cpl s THR 4 N -0.82 4.80 -0.02 2.17 2.01 -1.24 -2.90 115.64 119.64 3cpl s THR 4 Ca 0.02 1.75 -0.36 0.00 0.31 0.00 0.00 61.69 63.41 3cpl s THR 4 Cb -0.08 -4.19 -0.14 0.00 0.01 0.00 0.00 72.50 68.10 3cpl s THR 4 CO 0.01 -0.07 1.65 -2.65 -0.69 0.00 0.00 174.62 172.87 3cpl n PRO 5 N 5.79 1.71 -3.27 4.92 -0.02 -1.26 -4.53 135.00 138.35 3cpl n PRO 5 Ca 0.07 0.62 -0.33 0.00 -2.02 0.00 0.00 63.50 61.85 3cpl n PRO 5 Cb 0.48 -2.37 -0.06 0.00 -0.02 0.00 0.00 33.50 31.53 3cpl n PRO 5 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 3cpl s GLN 6 N 2.27 3.93 -0.03 -0.52 -1.52 -0.32 -4.90 119.66 118.56 3cpl s GLN 6 Ca 0.88 0.50 0.00 0.00 -1.95 0.00 0.00 55.36 54.80 3cpl s GLN 6 Cb -0.83 -2.57 0.03 0.00 -0.22 0.00 0.00 33.01 29.41 3cpl s GLN 6 CO 0.50 0.25 -0.00 0.42 -0.25 0.00 0.00 175.29 176.21 3cpl s ILE 7 N -1.86 0.20 -0.03 1.08 1.01 -1.26 -1.80 121.20 118.53 3cpl s ILE 7 Ca 0.50 0.09 0.07 0.00 0.00 0.00 0.00 60.65 61.30 3cpl s ILE 7 Cb -0.11 -0.30 -0.02 0.00 0.01 0.00 0.00 42.46 42.04 3cpl s ILE 7 CO 0.19 0.16 -0.24 -1.10 0.00 0.00 0.00 174.94 173.95 3cpl s GLN 8 N 1.11 2.26 -0.06 2.79 -0.21 -0.44 -4.98 119.66 120.13 3cpl s GLN 8 Ca -0.09 -0.88 0.02 0.00 0.02 0.00 0.00 55.36 54.43 3cpl s GLN 8 Cb -0.13 -2.12 0.02 0.00 1.00 0.00 0.00 33.01 31.77 3cpl s GLN 8 CO -0.02 0.54 -0.09 0.08 -2.12 0.00 0.00 175.29 173.68 3cpl s VAL 9 N -0.55 0.95 -0.22 1.09 1.01 -1.26 -0.50 120.40 120.93 3cpl s VAL 9 Ca 0.08 -0.35 -0.30 0.00 0.00 0.00 0.00 61.98 61.40 3cpl s VAL 9 Cb -0.11 -0.90 0.16 0.00 0.00 0.00 0.00 36.38 35.53 3cpl s VAL 9 CO 0.00 0.32 1.19 -0.72 0.00 0.00 0.00 175.10 175.89 3cpl s TYR 10 N 0.85 -0.18 0.47 5.22 1.13 -0.54 -4.61 117.35 119.68 3cpl s TYR 10 Ca -0.12 0.29 -0.19 0.00 -1.41 0.00 0.00 57.07 55.65 3cpl s TYR 10 Cb -0.15 0.48 -0.09 0.00 -1.10 0.00 0.00 41.96 41.10 3cpl s TYR 10 CO 0.02 -0.18 0.97 -1.54 -2.51 0.00 0.00 175.55 172.30 3cpl s SER 11 N -1.19 6.75 0.23 -0.18 1.04 -1.26 -0.01 113.70 119.08 3cpl s SER 11 Ca 0.05 1.65 -0.02 0.00 0.48 0.00 0.00 55.95 58.12 3cpl s SER 11 Cb -0.01 -2.53 0.25 0.00 0.10 0.00 0.00 66.02 63.83 3cpl s SER 11 CO -0.04 -0.50 1.63 -0.09 0.98 0.00 0.00 173.24 175.23 3cpl h ARG 12 N 1.44 0.61 -5.88 4.02 2.43 -1.36 -3.45 114.38 112.20 3cpl h ARG 12 Ca -0.48 -0.27 -0.56 0.00 -0.81 0.00 0.00 59.98 57.86 3cpl h ARG 12 Cb 1.18 -0.02 -0.14 0.00 -0.42 0.00 0.00 29.97 30.58 3cpl h ARG 12 CO 0.61 0.85 -0.72 -1.01 -1.51 0.00 0.00 179.97 178.19 3cpl s HIS 13 N -4.42 2.13 0.15 2.20 3.76 -1.26 -5.04 115.29 112.81 3cpl s HIS 13 Ca -0.08 -0.49 -0.31 0.00 -0.15 0.00 0.00 55.06 54.03 3cpl s HIS 13 Cb 0.13 -1.06 -0.09 0.00 1.11 0.00 0.00 32.58 32.66 3cpl s HIS 13 CO 0.82 0.53 1.53 -2.14 -0.85 0.00 0.00 174.74 174.64 3cpl s PRO 14 N -3.60 4.24 0.36 8.40 0.02 -1.26 -4.90 135.00 138.25 3cpl s PRO 14 Ca 0.29 2.30 -0.28 0.00 0.02 0.00 0.00 61.00 63.32 3cpl s PRO 14 Cb -0.01 -3.20 -0.11 0.00 0.02 0.00 0.00 34.50 31.20 3cpl s PRO 14 CO 0.13 -0.58 1.43 -1.25 -0.33 0.00 0.00 177.00 176.40 3cpl s PRO 15 N 1.23 4.19 -0.04 5.54 0.04 -1.26 -5.06 135.00 139.65 3cpl s PRO 15 Ca 0.69 2.45 0.01 0.00 0.04 0.00 0.00 61.00 64.19 3cpl s PRO 15 Cb -0.42 -3.00 0.02 0.00 0.04 0.00 0.00 34.50 31.14 3cpl s PRO 15 CO 0.31 -0.42 -0.03 -2.00 0.04 0.00 0.00 177.00 174.90 3cpl s GLU 16 N -1.94 0.66 0.03 4.56 2.12 -1.26 -5.09 118.70 117.78 3cpl s GLU 16 Ca 0.52 -0.07 -0.37 0.00 0.36 0.00 0.00 54.97 55.41 3cpl s GLU 16 Cb -0.44 -0.71 -0.16 0.00 0.26 0.00 0.00 34.13 33.08 3cpl s GLU 16 CO 0.59 -0.07 1.43 0.09 -0.54 0.00 0.00 175.26 176.76 3cpl n ASN 17 N 3.96 1.91 0.00 -1.70 5.03 -1.26 -1.06 115.26 122.14 3cpl n ASN 17 Ca -0.25 1.11 0.00 0.00 0.87 0.00 0.00 54.58 56.31 3cpl n ASN 17 Cb 0.51 -1.20 0.00 0.00 -1.02 0.00 0.00 39.78 38.07 3cpl n ASN 17 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3cpl n GLY 18 N 2.90 2.98 3.60 7.41 0.00 0.08 -4.98 105.19 117.18 3cpl n GLY 18 Ca 0.20 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.80 3cpl n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3cpl s LYS 19 N -0.08 3.86 0.71 1.61 2.20 -0.23 -4.92 119.74 122.90 3cpl s LYS 19 Ca 0.00 0.31 -0.16 0.00 -0.36 0.00 0.00 55.97 55.75 3cpl s LYS 19 Cb 0.00 -3.75 -0.04 0.00 -1.51 0.00 0.00 37.83 32.53 3cpl s LYS 19 CO 0.00 -0.64 0.56 -2.30 -0.36 0.00 0.00 175.35 172.62 3cpl n PRO 20 N 6.00 0.33 -3.84 4.03 -0.02 -1.26 -4.30 135.00 135.93 3cpl n PRO 20 Ca 0.00 0.15 -0.06 0.00 -2.02 0.00 0.00 63.50 61.57 3cpl n PRO 20 Cb 0.49 -1.85 0.02 0.00 -0.02 0.00 0.00 33.50 32.14 3cpl n PRO 20 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3cpl s ASN 21 N -1.46 0.01 -0.04 2.55 3.84 -0.12 -4.98 114.94 114.75 3cpl s ASN 21 Ca 0.66 -0.95 0.07 0.00 0.21 0.00 0.00 52.86 52.85 3cpl s ASN 21 Cb -0.36 0.70 -0.01 0.00 -0.55 0.00 0.00 41.25 41.03 3cpl s ASN 21 CO 0.57 -1.39 -0.24 -0.63 -2.79 0.00 0.00 177.10 172.62 3cpl s ILE 22 N -2.20 1.96 -0.11 -5.21 1.09 -1.26 -1.64 121.20 113.82 3cpl s ILE 22 Ca 0.19 -1.04 -0.05 0.00 -1.10 0.00 0.00 60.65 58.64 3cpl s ILE 22 Cb -0.04 -1.64 -0.04 0.00 -1.06 0.00 0.00 42.46 39.68 3cpl s ILE 22 CO 0.09 0.55 0.09 -0.22 -0.10 0.00 0.00 174.94 175.35 3cpl s LEU 23 N -0.38 4.07 -0.07 2.97 2.96 0.38 -0.85 118.68 127.77 3cpl s LEU 23 Ca 0.04 0.33 0.04 0.00 -0.22 0.00 0.00 54.13 54.31 3cpl s LEU 23 Cb -0.11 -1.98 -0.02 0.00 0.50 0.00 0.00 46.19 44.58 3cpl s LEU 23 CO 0.01 0.38 -0.18 0.20 -1.32 0.00 0.00 176.35 175.44 3cpl s ASN 24 N -0.86 3.67 -0.27 3.68 0.01 0.99 -1.97 114.94 120.19 3cpl s ASN 24 Ca 0.13 -0.35 -0.01 0.00 -0.71 0.00 0.00 52.86 51.93 3cpl s ASN 24 Cb -0.12 -1.03 0.04 0.00 0.41 0.00 0.00 41.25 40.55 3cpl s ASN 24 CO 0.03 0.26 -0.05 0.00 -1.51 0.00 0.00 177.10 175.84 3cpl s TYR 26 N 1.24 2.95 -0.07 0.00 5.04 0.35 -0.84 117.35 126.03 3cpl s TYR 26 Ca -0.04 -0.96 0.04 0.00 -2.44 0.00 0.00 57.07 53.67 3cpl s TYR 26 Cb -0.19 -2.10 -0.00 0.00 0.35 0.00 0.00 41.96 40.02 3cpl s TYR 26 CO -0.03 -0.56 -0.20 0.08 -1.34 0.00 0.00 175.55 173.50 3cpl s VAL 27 N 1.47 1.70 0.23 3.14 1.01 -0.66 -1.32 120.40 125.97 3cpl s VAL 27 Ca 0.06 -0.84 -0.06 0.00 0.00 0.00 0.00 61.98 61.13 3cpl s VAL 27 Cb -0.14 -1.47 -0.02 0.00 0.00 0.00 0.00 36.38 34.75 3cpl s VAL 27 CO -0.04 0.48 0.29 0.42 0.00 0.00 0.00 175.10 176.25 3cpl s THR 28 N 0.17 0.00 -1.75 3.92 -4.23 -0.75 -0.93 115.64 112.08 3cpl s THR 28 Ca -0.10 -1.74 0.00 0.00 -1.18 0.00 0.00 61.69 58.68 3cpl s THR 28 Cb -0.14 -2.38 0.00 0.00 1.34 0.00 0.00 72.50 71.32 3cpl s THR 28 CO 0.05 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.13 3cpl n GLN 29 N -0.33 -1.51 -4.08 3.99 1.13 -0.88 -1.18 117.38 114.52 3cpl n GLN 29 Ca 0.01 0.99 -0.27 0.00 -1.94 0.00 0.00 57.00 55.79 3cpl n GLN 29 Cb 0.64 -5.52 -0.06 0.00 0.11 0.00 0.00 30.24 25.41 3cpl n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3cpl s PHE 30 N -2.92 3.14 -0.19 1.08 -0.12 -1.12 -3.63 117.98 114.22 3cpl s PHE 30 Ca 0.00 -0.01 -0.19 0.00 -0.05 0.00 0.00 56.93 56.68 3cpl s PHE 30 Cb 0.00 -1.52 0.05 0.00 -0.63 0.00 0.00 43.02 40.92 3cpl s PHE 30 CO 0.00 0.52 0.55 -1.58 -0.05 0.00 0.00 175.22 174.66 3cpl s HIS 31 N -1.68 -0.59 0.88 3.49 2.46 -1.14 -0.89 115.29 117.81 3cpl s HIS 31 Ca 0.30 1.41 -0.12 0.00 0.47 0.00 0.00 55.06 57.12 3cpl s HIS 31 Cb -0.10 0.21 0.12 0.00 -0.13 0.00 0.00 32.58 32.68 3cpl s HIS 31 CO 0.23 -0.31 1.13 -1.25 -2.47 0.00 0.00 174.74 172.07 3cpl s PRO 32 N 0.15 1.42 0.29 2.88 0.04 -1.26 -1.42 135.00 137.11 3cpl s PRO 32 Ca -0.01 0.37 0.26 0.00 0.04 0.00 0.00 61.00 61.66 3cpl s PRO 32 Cb -0.04 -1.86 0.92 0.00 0.04 0.00 0.00 34.50 33.56 3cpl s PRO 32 CO 0.01 -2.02 1.76 -1.00 0.04 0.00 0.00 177.00 175.79 3cpl h PRO 33 N -1.37 0.00 -6.40 0.56 0.13 -1.99 -3.42 132.00 119.51 3cpl h PRO 33 Ca -0.49 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.10 3cpl h PRO 33 Cb 1.32 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.46 3cpl h PRO 33 CO 0.61 0.00 1.11 -1.58 -0.23 0.00 0.00 178.00 177.91 3cpl s HIS 34 N -3.27 1.95 0.04 1.56 2.46 -1.26 -4.96 115.29 111.80 3cpl s HIS 34 Ca 0.06 -0.01 -0.14 0.00 0.47 0.00 0.00 55.06 55.45 3cpl s HIS 34 Cb 0.10 -4.08 0.02 0.00 -0.13 0.00 0.00 32.58 28.49 3cpl s HIS 34 CO 0.50 -4.58 0.31 -1.50 -2.47 0.00 0.00 174.74 167.00 3cpl s ILE 35 N 3.45 0.08 -0.12 0.89 2.07 -1.26 -4.61 121.20 121.71 3cpl s ILE 35 Ca 0.80 -0.65 0.02 0.00 -1.41 0.00 0.00 60.65 59.40 3cpl s ILE 35 Cb -0.41 -0.92 0.01 0.00 0.13 0.00 0.00 42.46 41.27 3cpl s ILE 35 CO 0.35 -0.36 -0.17 -0.70 -1.91 0.00 0.00 174.94 172.15 3cpl s GLU 36 N -2.48 2.43 -0.21 3.50 2.12 -0.99 -5.04 118.70 118.03 3cpl s GLU 36 Ca -0.05 -0.64 0.02 0.00 0.36 0.00 0.00 54.97 54.66 3cpl s GLU 36 Cb -0.01 -2.03 0.04 0.00 0.26 0.00 0.00 34.13 32.38 3cpl s GLU 36 CO -0.03 -0.05 -0.15 0.42 -0.54 0.00 0.00 175.26 174.91 3cpl s ILE 37 N 0.95 2.06 0.15 -3.70 1.01 -1.26 -1.13 121.20 119.28 3cpl s ILE 37 Ca -0.07 -1.23 0.04 0.00 0.00 0.00 0.00 60.65 59.39 3cpl s ILE 37 Cb -0.15 -2.02 -0.04 0.00 0.01 0.00 0.00 42.46 40.27 3cpl s ILE 37 CO -0.02 0.27 0.18 -1.10 0.00 0.00 0.00 174.94 174.28 3cpl s GLN 38 N 1.22 3.09 -0.04 2.79 1.11 0.98 -4.97 119.66 123.85 3cpl s GLN 38 Ca -0.01 -0.76 0.06 0.00 0.01 0.00 0.00 55.36 54.66 3cpl s GLN 38 Cb -0.16 -2.76 -0.01 0.00 -1.01 0.00 0.00 33.01 29.06 3cpl s GLN 38 CO -0.09 0.50 -0.22 -1.64 0.01 0.00 0.00 175.29 173.85 3cpl s MET 39 N -3.09 2.11 -0.01 2.91 -1.94 -1.26 -0.09 119.30 117.92 3cpl s MET 39 Ca 0.32 -0.79 0.05 0.00 -1.71 0.00 0.00 55.69 53.56 3cpl s MET 39 Cb -0.11 -1.87 -0.03 0.00 2.01 0.00 0.00 34.83 34.84 3cpl s MET 39 CO 0.25 0.38 -0.17 -0.51 -0.01 0.00 0.00 175.02 174.96 3cpl s LEU 40 N -0.23 2.62 -0.23 -0.03 1.43 0.41 -0.42 118.68 122.22 3cpl s LEU 40 Ca 0.01 -0.31 -0.02 0.00 -1.03 0.00 0.00 54.13 52.78 3cpl s LEU 40 Cb -0.11 -1.53 0.02 0.00 0.03 0.00 0.00 46.19 44.60 3cpl s LEU 40 CO 0.02 0.31 -0.07 -0.75 0.23 0.00 0.00 176.35 176.08 3cpl s LYS 41 N -0.99 2.98 -1.00 1.70 2.20 -0.13 -0.77 119.74 123.74 3cpl s LYS 41 Ca 0.13 -0.88 -0.15 0.00 -0.36 0.00 0.00 55.97 54.71 3cpl s LYS 41 Cb -0.10 -2.94 0.02 0.00 -1.51 0.00 0.00 37.83 33.29 3cpl s LYS 41 CO 0.02 -0.33 0.65 0.09 -0.36 0.00 0.00 175.35 175.42 3cpl n ASN 42 N 4.69 -4.68 -1.38 1.43 3.02 -0.06 -0.98 115.26 117.30 3cpl n ASN 42 Ca -0.17 -1.08 -0.15 0.00 -0.03 0.00 0.00 54.58 53.15 3cpl n ASN 42 Cb 0.48 -1.86 -0.06 0.00 -0.61 0.00 0.00 39.78 37.73 3cpl n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3cpl n GLY 43 N -1.84 1.41 3.18 7.41 0.00 -1.26 -4.94 105.19 109.16 3cpl n GLY 43 Ca -0.22 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.48 3cpl n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3cpl s LYS 44 N -3.23 3.06 0.12 1.61 2.20 -0.15 -5.09 119.74 118.25 3cpl s LYS 44 Ca 0.00 -0.82 -0.36 0.00 -0.36 0.00 0.00 55.97 54.43 3cpl s LYS 44 Cb 0.00 -2.51 -0.16 0.00 -1.51 0.00 0.00 37.83 33.65 3cpl s LYS 44 CO 0.00 -0.05 1.41 1.17 -0.36 0.00 0.00 175.35 177.52 3cpl n LYS 45 N 4.20 1.49 -3.15 4.03 4.81 -1.26 -0.96 118.16 127.32 3cpl n LYS 45 Ca -0.20 0.54 -0.39 0.00 -0.87 0.00 0.00 58.31 57.38 3cpl n LYS 45 Cb 0.51 -2.22 -0.06 0.00 0.02 0.00 0.00 35.03 33.29 3cpl n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 3cpl s ILE 46 N 0.58 5.07 0.75 3.15 1.01 0.44 -4.84 121.20 127.37 3cpl s ILE 46 Ca 0.82 1.19 -0.04 0.00 0.00 0.00 0.00 60.65 62.62 3cpl s ILE 46 Cb -0.86 -3.94 0.13 0.00 0.01 0.00 0.00 42.46 37.81 3cpl s ILE 46 CO 0.44 0.21 1.04 -2.16 0.00 0.00 0.00 174.94 174.47 3cpl s PRO 47 N 1.25 1.59 -0.60 2.79 0.05 -1.26 -4.38 135.00 134.44 3cpl s PRO 47 Ca 0.30 -0.87 -0.22 0.00 0.05 0.00 0.00 61.00 60.26 3cpl s PRO 47 Cb -0.16 -2.23 0.03 0.00 0.05 0.00 0.00 34.50 32.19 3cpl s PRO 47 CO 0.12 -1.56 0.64 0.36 0.05 0.00 0.00 177.00 176.61 3cpl n LYS 48 N -2.99 -1.79 -4.49 4.56 2.85 -1.26 -5.01 118.16 110.03 3cpl n LYS 48 Ca 0.14 1.21 -0.34 0.00 -1.05 0.00 0.00 58.31 58.27 3cpl n LYS 48 Cb 0.60 -2.39 -0.14 0.00 -0.65 0.00 0.00 35.03 32.45 3cpl n LYS 48 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 3cpl s VAL 49 N -2.14 3.27 0.20 0.58 1.01 -1.26 -4.74 120.40 117.33 3cpl s VAL 49 Ca 0.22 -0.57 -0.23 0.00 0.00 0.00 0.00 61.98 61.41 3cpl s VAL 49 Cb -0.03 -2.41 -0.08 0.00 0.00 0.00 0.00 36.38 33.86 3cpl s VAL 49 CO 0.88 0.50 0.76 -0.70 0.00 0.00 0.00 175.10 176.54 3cpl s GLU 50 N 0.62 4.42 -0.08 2.72 2.12 0.16 -4.90 118.70 123.76 3cpl s GLU 50 Ca -0.06 1.03 0.04 0.00 0.36 0.00 0.00 54.97 56.34 3cpl s GLU 50 Cb -0.15 -3.04 -0.01 0.00 0.26 0.00 0.00 34.13 31.19 3cpl s GLU 50 CO 0.03 0.46 -0.20 -1.64 -0.54 0.00 0.00 175.26 173.37 3cpl s MET 51 N -1.61 2.85 1.05 4.30 -1.94 -1.26 -0.87 119.30 121.82 3cpl s MET 51 Ca 0.40 -0.81 -0.14 0.00 -1.71 0.00 0.00 55.69 53.43 3cpl s MET 51 Cb -0.20 -2.34 0.22 0.00 2.01 0.00 0.00 34.83 34.52 3cpl s MET 51 CO 0.23 0.34 1.09 -1.54 -0.01 0.00 0.00 175.02 175.13 3cpl s SER 52 N -0.02 2.15 0.60 3.03 1.04 -0.47 -5.01 113.70 115.02 3cpl s SER 52 Ca -0.06 1.09 -0.15 0.00 0.48 0.00 0.00 55.95 57.31 3cpl s SER 52 Cb -0.15 -1.70 -0.03 0.00 0.10 0.00 0.00 66.02 64.24 3cpl s SER 52 CO 0.05 -3.42 1.05 -1.81 0.98 0.00 0.00 173.24 170.09 3cpl s ASP 53 N -3.47 5.81 0.27 7.02 1.01 -1.26 -4.82 116.67 121.23 3cpl s ASP 53 Ca 0.67 1.78 -0.17 0.00 0.71 0.00 0.00 52.55 55.53 3cpl s ASP 53 Cb -0.18 -2.53 -0.09 0.00 1.01 0.00 0.00 42.92 41.14 3cpl s ASP 53 CO 0.58 -1.15 0.73 -0.32 0.21 0.00 0.00 175.17 175.22 3cpl s MET 54 N -4.17 4.13 0.06 8.23 1.75 -1.26 -4.80 119.30 123.24 3cpl s MET 54 Ca 0.63 0.77 0.01 0.00 -1.25 0.00 0.00 55.69 55.85 3cpl s MET 54 Cb -0.15 -2.67 -0.03 0.00 2.84 0.00 0.00 34.83 34.81 3cpl s MET 54 CO 0.38 0.28 -0.06 -1.12 -0.65 0.00 0.00 175.02 173.86 3cpl s SER 55 N -1.94 0.83 0.25 1.11 0.01 -1.16 -5.03 113.70 107.76 3cpl s SER 55 Ca 0.48 -0.81 0.10 0.00 1.31 0.00 0.00 55.95 57.03 3cpl s SER 55 Cb -0.14 0.10 -0.04 0.00 0.21 0.00 0.00 66.02 66.15 3cpl s SER 55 CO 0.19 -0.39 -0.05 0.72 0.41 0.00 0.00 173.24 174.12 3cpl s PHE 56 N -2.75 2.63 0.03 2.43 -0.12 -1.26 -1.16 117.98 117.78 3cpl s PHE 56 Ca 0.01 -0.23 0.00 0.00 -0.05 0.00 0.00 56.93 56.66 3cpl s PHE 56 Cb -0.01 -1.19 0.00 0.00 -0.63 0.00 0.00 43.02 41.20 3cpl s PHE 56 CO -0.04 0.61 0.04 -1.13 -0.05 0.00 0.00 175.22 174.65 3cpl n SER 57 N -0.64 0.64 0.24 1.98 3.41 0.42 -4.95 113.62 114.71 3cpl n SER 57 Ca -0.07 -1.11 0.09 0.00 -0.26 0.00 0.00 58.87 57.52 3cpl n SER 57 Cb 0.58 -0.01 0.60 0.00 -0.26 0.00 0.00 64.21 65.12 3cpl n SER 57 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 3cpl h LYS 58 N 0.00 0.00 -0.41 4.33 1.57 -2.01 -0.00 116.57 120.05 3cpl h LYS 58 Ca -0.02 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 3cpl h LYS 58 Cb 0.08 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.39 3cpl h LYS 58 CO 0.03 0.17 0.00 -0.40 -0.57 0.00 0.00 179.45 178.68 3cpl n ASP 59 N -3.95 0.75 0.00 0.86 5.75 -1.26 -4.86 116.55 113.84 3cpl n ASP 59 Ca -0.02 -2.03 0.00 0.00 -0.01 0.00 0.00 54.79 52.73 3cpl n ASP 59 Cb 0.26 -0.22 0.00 0.00 -1.03 0.00 0.00 41.12 40.12 3cpl n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3cpl n TRP 60 N -0.17 0.00 -2.69 2.11 7.02 -0.01 -5.00 117.44 118.69 3cpl n TRP 60 Ca 0.02 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.15 3cpl n TRP 60 Cb 0.16 -0.39 -0.06 0.00 -2.42 0.00 0.00 31.31 28.61 3cpl n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3cpl s SER 61 N -3.16 6.98 0.45 -0.99 1.04 -1.26 -4.65 113.70 112.10 3cpl s SER 61 Ca 0.00 1.88 -0.03 0.00 0.48 0.00 0.00 55.95 58.28 3cpl s SER 61 Cb 0.00 -2.57 -0.02 0.00 0.10 0.00 0.00 66.02 63.52 3cpl s SER 61 CO 0.00 -0.33 0.71 -0.36 0.98 0.00 0.00 173.24 174.24 3cpl s PHE 62 N -1.78 3.45 0.03 5.02 0.40 -0.07 -0.44 117.98 124.59 3cpl s PHE 62 Ca 0.57 0.55 -0.21 0.00 -0.60 0.00 0.00 56.93 57.23 3cpl s PHE 62 Cb -0.17 -2.23 0.04 0.00 0.51 0.00 0.00 43.02 41.17 3cpl s PHE 62 CO 0.22 -0.24 0.48 1.52 0.70 0.00 0.00 175.22 177.90 3cpl s TYR 63 N -2.61 -0.36 0.08 0.36 1.13 -0.31 -2.07 117.35 113.56 3cpl s TYR 63 Ca 0.46 0.42 -0.23 0.00 -1.41 0.00 0.00 57.07 56.31 3cpl s TYR 63 Cb -0.10 0.28 0.06 0.00 -1.10 0.00 0.00 41.96 41.10 3cpl s TYR 63 CO 0.41 -0.59 0.56 -1.50 -2.51 0.00 0.00 175.55 171.92 3cpl s ILE 64 N -2.25 0.02 -0.21 -3.49 2.07 -0.11 -2.97 121.20 114.26 3cpl s ILE 64 Ca -0.06 -0.16 0.01 0.00 -1.41 0.00 0.00 60.65 59.03 3cpl s ILE 64 Cb -0.01 -1.00 0.05 0.00 0.13 0.00 0.00 42.46 41.62 3cpl s ILE 64 CO -0.00 -0.09 -0.09 -0.22 -1.91 0.00 0.00 174.94 172.63 3cpl s LEU 65 N -2.18 2.46 0.02 8.50 2.96 -1.26 -1.65 118.68 127.53 3cpl s LEU 65 Ca -0.03 -1.02 -0.09 0.00 -0.22 0.00 0.00 54.13 52.77 3cpl s LEU 65 Cb -0.00 -1.24 -0.05 0.00 0.50 0.00 0.00 46.19 45.39 3cpl s LEU 65 CO -0.04 -0.18 0.32 0.00 -1.32 0.00 0.00 176.35 175.13 3cpl s ALA 66 N 1.37 3.79 0.20 5.97 0.00 -0.02 -1.36 121.76 131.70 3cpl s ALA 66 Ca -0.03 -0.46 -0.17 0.00 0.00 0.00 0.00 51.96 51.30 3cpl s ALA 66 Cb -0.17 -2.18 0.03 0.00 0.00 0.00 0.00 23.12 20.80 3cpl s ALA 66 CO -0.07 0.59 0.53 -3.38 0.00 0.00 0.00 175.76 173.42 3cpl s HIS 67 N -1.26 -0.10 0.10 0.00 -3.43 -0.05 -0.03 115.29 110.52 3cpl s HIS 67 Ca 0.27 -0.25 -0.24 0.00 -0.80 0.00 0.00 55.06 54.05 3cpl s HIS 67 Cb -0.14 0.39 0.06 0.00 -1.43 0.00 0.00 32.58 31.47 3cpl s HIS 67 CO 0.15 -0.93 0.59 -0.08 -2.00 0.00 0.00 174.74 172.47 3cpl s THR 68 N -3.88 0.01 0.04 -5.38 -1.32 -0.83 0.39 115.64 104.67 3cpl s THR 68 Ca 0.10 -0.08 -0.27 0.00 -1.21 0.00 0.00 61.69 60.23 3cpl s THR 68 Cb -0.01 -1.01 -0.05 0.00 -1.51 0.00 0.00 72.50 69.92 3cpl s THR 68 CO -0.02 -0.04 0.83 -1.61 -2.21 0.00 0.00 174.62 171.57 3cpl s GLU 69 N -3.04 4.54 0.06 7.08 2.02 -1.26 -0.47 118.70 127.64 3cpl s GLU 69 Ca -0.02 1.18 -0.05 0.00 0.02 0.00 0.00 54.97 56.10 3cpl s GLU 69 Cb -0.01 -3.39 -0.02 0.00 0.10 0.00 0.00 34.13 30.82 3cpl s GLU 69 CO -0.07 0.20 0.07 -0.59 0.02 0.00 0.00 175.26 174.90 3cpl s PHE 70 N 0.19 0.32 -0.17 1.61 -0.71 -0.65 -4.86 117.98 113.71 3cpl s PHE 70 Ca 0.42 -0.77 0.01 0.00 -1.04 0.00 0.00 56.93 55.55 3cpl s PHE 70 Cb -0.21 -0.22 0.02 0.00 -1.21 0.00 0.00 43.02 41.40 3cpl s PHE 70 CO 0.25 -0.43 -0.18 0.99 -1.34 0.00 0.00 175.22 174.51 3cpl s THR 71 N -3.55 1.89 0.50 -4.49 2.01 -1.26 -0.94 115.64 109.79 3cpl s THR 71 Ca 0.03 -0.84 -0.20 0.00 0.31 0.00 0.00 61.69 61.00 3cpl s THR 71 Cb 0.05 -1.73 -0.08 0.00 0.01 0.00 0.00 72.50 70.75 3cpl s THR 71 CO -0.09 0.51 1.04 -2.84 -0.69 0.00 0.00 174.62 172.55 3cpl s PRO 72 N 1.34 3.75 0.31 4.92 0.02 -1.26 -4.84 135.00 139.25 3cpl s PRO 72 Ca 0.05 1.35 0.04 0.00 0.02 0.00 0.00 61.00 62.46 3cpl s PRO 72 Cb -0.13 -2.09 -0.04 0.00 0.02 0.00 0.00 34.50 32.27 3cpl s PRO 72 CO -0.12 -0.47 0.17 0.95 -0.33 0.00 0.00 177.00 177.20 3cpl s THR 73 N -2.01 0.32 0.18 0.99 -4.23 -1.26 -0.74 115.64 108.89 3cpl s THR 73 Ca 0.67 -2.00 -0.12 0.00 -1.18 0.00 0.00 61.69 59.06 3cpl s THR 73 Cb -0.16 -2.50 0.09 0.00 1.34 0.00 0.00 72.50 71.27 3cpl s THR 73 CO 0.21 0.00 1.78 -0.33 -0.54 0.00 0.00 174.62 175.74 3cpl h GLU 74 N 2.17 0.89 0.00 3.99 4.39 -1.97 -3.38 114.58 120.67 3cpl h GLU 74 Ca -0.33 -0.12 -0.07 0.00 0.34 0.00 0.00 59.36 59.18 3cpl h GLU 74 Cb 1.25 -0.17 -0.01 0.00 -0.10 0.00 0.00 28.75 29.72 3cpl h GLU 74 CO 0.51 0.70 -1.90 0.25 -1.16 0.00 0.00 179.01 177.42 3cpl n THR 75 N -4.52 0.26 -1.99 1.13 -2.24 -1.26 -4.96 114.28 100.71 3cpl n THR 75 Ca 0.04 -0.48 -0.37 0.00 -2.27 0.00 0.00 64.05 60.98 3cpl n THR 75 Cb 0.11 -0.06 0.03 0.00 -2.10 0.00 0.00 70.33 68.31 3cpl n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3cpl s ASP 76 N -4.29 5.41 0.14 3.42 1.01 -1.26 -5.04 116.67 116.06 3cpl s ASP 76 Ca -0.07 2.50 0.11 0.00 0.71 0.00 0.00 52.55 55.79 3cpl s ASP 76 Cb 0.10 -2.61 -0.04 0.00 1.01 0.00 0.00 42.92 41.38 3cpl s ASP 76 CO 0.73 -1.45 -0.25 0.42 0.21 0.00 0.00 175.17 174.83 3cpl s THR 77 N -1.48 2.18 0.02 -1.27 -4.23 -1.26 -4.82 115.64 104.77 3cpl s THR 77 Ca 0.73 -1.79 0.05 0.00 -1.18 0.00 0.00 61.69 59.50 3cpl s THR 77 Cb -0.33 -1.95 -0.02 0.00 1.34 0.00 0.00 72.50 71.54 3cpl s THR 77 CO 0.38 0.01 -0.14 -0.31 -0.54 0.00 0.00 174.62 174.02 3cpl s TYR 78 N -1.23 1.26 0.09 3.99 1.51 -1.26 -0.88 117.35 120.82 3cpl s TYR 78 Ca 0.14 -0.30 -0.10 0.00 -1.01 0.00 0.00 57.07 55.80 3cpl s TYR 78 Cb -0.09 -0.78 0.00 0.00 -0.11 0.00 0.00 41.96 40.99 3cpl s TYR 78 CO 0.07 0.01 0.23 0.00 -1.11 0.00 0.00 175.55 174.74 3cpl s ALA 79 N -0.60 -0.35 -0.06 3.71 0.00 0.05 0.01 121.76 124.51 3cpl s ALA 79 Ca 0.04 -0.49 0.06 0.00 0.00 0.00 0.00 51.96 51.56 3cpl s ALA 79 Cb -0.07 0.50 -0.01 0.00 0.00 0.00 0.00 23.12 23.54 3cpl s ALA 79 CO 0.00 -0.52 -0.24 0.00 0.00 0.00 0.00 175.76 175.01 3cpl s ARG 81 N -0.25 2.53 -0.08 0.00 3.52 0.87 -0.61 118.95 124.93 3cpl s ARG 81 Ca -0.01 -0.67 0.03 0.00 -0.13 0.00 0.00 55.73 54.95 3cpl s ARG 81 Cb -0.13 -2.11 -0.01 0.00 -1.56 0.00 0.00 34.95 31.13 3cpl s ARG 81 CO 0.03 -0.05 -0.19 0.08 -0.81 0.00 0.00 175.30 174.35 3cpl s VAL 82 N 0.95 2.55 -0.16 7.11 1.01 -0.02 -0.01 120.40 131.83 3cpl s VAL 82 Ca -0.06 -0.87 -0.01 0.00 0.00 0.00 0.00 61.98 61.03 3cpl s VAL 82 Cb -0.15 -2.00 -0.01 0.00 0.00 0.00 0.00 36.38 34.22 3cpl s VAL 82 CO -0.02 0.56 -0.10 -0.75 0.00 0.00 0.00 175.10 174.78 3cpl s LYS 83 N -0.06 3.38 -0.08 2.72 2.47 -0.28 0.20 119.74 128.09 3cpl s LYS 83 Ca -0.05 -0.67 -0.12 0.00 -1.56 0.00 0.00 55.97 53.58 3cpl s LYS 83 Cb -0.14 -2.75 0.03 0.00 -1.46 0.00 0.00 37.83 33.50 3cpl s LYS 83 CO 0.04 0.08 0.30 -1.58 0.16 0.00 0.00 175.35 174.35 3cpl s HIS 84 N 0.71 -0.27 0.50 4.03 2.46 -1.26 -2.35 115.29 119.11 3cpl s HIS 84 Ca -0.05 0.62 0.38 0.00 0.47 0.00 0.00 55.06 56.48 3cpl s HIS 84 Cb -0.15 0.10 1.54 0.00 -0.13 0.00 0.00 32.58 33.94 3cpl s HIS 84 CO 0.02 -0.23 1.65 -0.44 -2.47 0.00 0.00 174.74 173.27 3cpl h ASP 85 N 5.08 0.12 -0.25 9.88 5.19 -1.94 0.36 116.42 134.88 3cpl h ASP 85 Ca -0.27 0.06 0.00 0.00 -0.62 0.00 0.00 57.03 56.20 3cpl h ASP 85 Cb 1.19 0.05 0.00 0.00 0.18 0.00 0.00 39.33 40.75 3cpl h ASP 85 CO 0.34 -0.07 0.00 -1.54 -3.12 0.00 0.00 179.24 174.85 3cpl n SER 86 N -4.33 1.47 -3.83 6.45 3.41 -1.26 -4.80 113.62 110.72 3cpl n SER 86 Ca 0.37 -2.03 -0.14 0.00 -0.26 0.00 0.00 58.87 56.80 3cpl n SER 86 Cb 1.56 -0.21 -0.15 0.00 -0.26 0.00 0.00 64.21 65.16 3cpl n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3cpl s MET 87 N -1.66 0.07 0.21 4.33 -1.94 0.12 -4.87 119.30 115.57 3cpl s MET 87 Ca 0.17 0.06 -0.01 0.00 -1.71 0.00 0.00 55.69 54.21 3cpl s MET 87 Cb 0.09 -0.20 0.18 0.00 2.01 0.00 0.00 34.83 36.91 3cpl s MET 87 CO 0.11 -0.07 1.55 0.00 -0.01 0.00 0.00 175.02 176.59 3cpl h ALA 88 N 6.73 0.78 -2.93 3.03 0.00 -1.87 -3.43 119.26 121.58 3cpl h ALA 88 Ca -0.35 -0.50 -0.52 0.00 0.00 0.00 0.00 54.91 53.54 3cpl h ALA 88 Cb 1.16 -0.09 -0.18 0.00 0.00 0.00 0.00 17.79 18.69 3cpl h ALA 88 CO 0.49 0.68 -0.78 -1.21 0.00 0.00 0.00 179.25 178.43 3cpl s GLU 89 N -4.01 1.27 0.48 0.00 8.01 -1.26 -5.08 118.70 118.10 3cpl s GLU 89 Ca -0.07 -1.40 -0.23 0.00 0.01 0.00 0.00 54.97 53.28 3cpl s GLU 89 Cb 0.12 -1.33 -0.07 0.00 -4.31 0.00 0.00 34.13 28.54 3cpl s GLU 89 CO 0.82 0.27 1.25 -2.14 0.01 0.00 0.00 175.26 175.47 3cpl s PRO 90 N -2.78 3.59 -0.27 0.39 0.02 -1.26 -4.83 135.00 129.87 3cpl s PRO 90 Ca 0.15 1.98 -0.10 0.00 0.02 0.00 0.00 61.00 63.06 3cpl s PRO 90 Cb -0.06 -2.41 -0.04 0.00 0.02 0.00 0.00 34.50 32.01 3cpl s PRO 90 CO 0.06 -0.75 0.14 0.21 -0.33 0.00 0.00 177.00 176.34 3cpl s LYS 91 N -2.69 3.83 -0.16 5.54 2.47 0.13 -4.88 119.74 123.98 3cpl s LYS 91 Ca 0.65 -0.39 -0.08 0.00 -1.56 0.00 0.00 55.97 54.59 3cpl s LYS 91 Cb -0.34 -3.53 -0.04 0.00 -1.46 0.00 0.00 37.83 32.46 3cpl s LYS 91 CO 0.41 -0.19 0.12 0.99 0.16 0.00 0.00 175.35 176.84 3cpl s THR 92 N 1.70 5.31 -0.04 3.43 2.01 -1.26 -0.84 115.64 125.95 3cpl s THR 92 Ca 0.07 0.14 0.05 0.00 0.31 0.00 0.00 61.69 62.26 3cpl s THR 92 Cb -0.16 -3.36 -0.01 0.00 0.01 0.00 0.00 72.50 68.99 3cpl s THR 92 CO 0.08 0.53 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.67 3cpl s VAL 93 N -0.32 1.54 0.38 3.82 1.01 0.22 -4.97 120.40 122.07 3cpl s VAL 93 Ca 0.11 -0.78 -0.08 0.00 0.00 0.00 0.00 61.98 61.23 3cpl s VAL 93 Cb -0.12 -1.31 -0.06 0.00 0.00 0.00 0.00 36.38 34.90 3cpl s VAL 93 CO 0.01 0.44 0.69 -0.31 0.00 0.00 0.00 175.10 175.93 3cpl s TYR 94 N -0.03 3.49 0.19 5.22 1.51 -1.26 -0.69 117.35 125.78 3cpl s TYR 94 Ca -0.03 0.86 -0.19 0.00 -1.01 0.00 0.00 57.07 56.70 3cpl s TYR 94 Cb -0.12 -2.29 -0.08 0.00 -0.11 0.00 0.00 41.96 39.36 3cpl s TYR 94 CO 0.02 -0.03 0.67 -0.46 -1.11 0.00 0.00 175.55 174.64 3cpl s TRP 95 N -2.33 3.67 -0.13 2.71 -0.00 0.10 -4.82 118.94 118.15 3cpl s TRP 95 Ca 0.48 1.32 -0.02 0.00 -0.00 0.00 0.00 56.10 57.88 3cpl s TRP 95 Cb -0.10 -2.56 0.04 0.00 -0.00 0.00 0.00 33.47 30.84 3cpl s TRP 95 CO 0.33 0.39 0.01 0.34 -0.00 0.00 0.00 176.95 178.02 3cpl s ASP 96 N -1.58 2.21 0.61 5.86 -1.08 -1.26 -4.74 116.67 116.70 3cpl s ASP 96 Ca 0.40 -0.42 0.34 0.00 -0.52 0.00 0.00 52.55 52.35 3cpl s ASP 96 Cb -0.17 -0.53 1.99 0.00 -1.46 0.00 0.00 42.92 42.75 3cpl s ASP 96 CO 0.21 -0.24 2.28 0.08 0.52 0.00 0.00 175.17 178.02 3cpl h ARG 97 N 8.28 0.00 0.00 4.34 0.11 -1.97 0.20 114.38 125.35 3cpl h ARG 97 Ca -0.19 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.89 3cpl h ARG 97 Cb 1.12 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.20 3cpl h ARG 97 CO 0.30 0.01 -0.04 -0.25 0.10 0.00 0.00 179.97 180.09 3cpl n ASP 98 N -3.59 0.16 0.00 0.08 8.00 -1.26 -4.86 116.55 115.08 3cpl n ASP 98 Ca -0.03 0.46 0.00 0.00 0.71 0.00 0.00 54.79 55.93 3cpl n ASP 98 Cb 0.09 -0.49 0.00 0.00 -0.02 0.00 0.00 41.12 40.70 3cpl n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04