#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a5l s ILE 2 N 0.00 0.20 0.10 1.12 1.01 -1.26 -5.12 121.20 117.26 1a5l s ILE 2 Ca 0.00 -0.03 -0.36 0.00 0.00 0.00 0.00 60.65 60.26 1a5l s ILE 2 Cb 0.00 -0.58 -0.16 0.00 0.01 0.00 0.00 42.46 41.73 1a5l s ILE 2 CO 0.00 0.01 1.38 -2.65 0.00 0.00 0.00 174.94 173.68 1a5l n PRO 3 N 5.19 1.34 -1.71 2.79 -0.02 -1.26 -1.85 135.00 139.48 1a5l n PRO 3 Ca -0.07 0.48 -0.18 0.00 -2.02 0.00 0.00 63.50 61.71 1a5l n PRO 3 Cb 0.49 -2.15 -0.06 0.00 -0.02 0.00 0.00 33.50 31.76 1a5l n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1a5l n GLY 4 N 2.67 1.33 3.77 -1.23 0.00 -1.26 -4.97 105.19 105.51 1a5l n GLY 4 Ca 0.18 -0.13 -0.35 0.00 0.00 0.00 0.00 46.02 45.71 1a5l n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1a5l s GLU 5 N -3.84 3.26 0.28 1.61 -1.05 -0.77 -5.03 118.70 113.16 1a5l s GLU 5 Ca 0.00 1.68 -0.04 0.00 -0.15 0.00 0.00 54.97 56.46 1a5l s GLU 5 Cb 0.00 -1.99 -0.05 0.00 -0.44 0.00 0.00 34.13 31.65 1a5l s GLU 5 CO 0.00 -0.94 0.53 0.71 0.95 0.00 0.00 175.26 176.51 1a5l s TYR 6 N -1.71 3.48 -0.50 4.83 2.02 -1.26 -5.04 117.35 119.16 1a5l s TYR 6 Ca 0.74 0.59 0.04 0.00 -0.37 0.00 0.00 57.07 58.07 1a5l s TYR 6 Cb -0.26 -2.06 0.17 0.00 -0.40 0.00 0.00 41.96 39.42 1a5l s TYR 6 CO 0.29 0.20 0.40 1.58 -1.57 0.00 0.00 175.55 176.44 1a5l n HIS 7 N -0.94 0.30 -2.57 2.71 -0.00 -1.26 -5.10 115.22 108.36 1a5l n HIS 7 Ca -0.02 -3.60 -0.42 0.00 0.46 0.00 0.00 57.72 54.13 1a5l n HIS 7 Cb 0.54 -0.01 -0.03 0.00 -0.12 0.00 0.00 29.99 30.37 1a5l n HIS 7 CO 0.00 0.00 0.00 0.08 0.46 0.00 0.00 176.34 176.88 1a5l s VAL 8 N -0.44 4.49 0.26 3.57 1.01 -1.26 -5.02 120.40 123.01 1a5l s VAL 8 Ca 0.31 1.79 -0.30 0.00 0.00 0.00 0.00 61.98 63.78 1a5l s VAL 8 Cb 0.02 -4.15 -0.09 0.00 0.00 0.00 0.00 36.38 32.16 1a5l s VAL 8 CO -0.19 0.10 1.03 -1.59 0.00 0.00 0.00 175.10 174.46 1a5l s LYS 9 N 1.34 4.73 0.61 2.72 -2.85 -1.26 -5.00 119.74 120.03 1a5l s LYS 9 Ca 0.54 1.67 -0.18 0.00 -1.00 0.00 0.00 55.97 57.00 1a5l s LYS 9 Cb -0.24 -3.22 -0.03 0.00 -2.06 0.00 0.00 37.83 32.28 1a5l s LYS 9 CO 0.26 0.34 1.20 -1.25 0.10 0.00 0.00 175.35 176.00 1a5l s PRO 10 N -1.34 2.90 0.00 1.78 0.04 -1.26 -4.94 135.00 132.19 1a5l s PRO 10 Ca 0.43 1.78 0.00 0.00 0.04 0.00 0.00 61.00 63.25 1a5l s PRO 10 Cb -0.29 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 32.32 1a5l s PRO 10 CO 0.37 -1.25 0.00 0.41 0.04 0.00 0.00 177.00 176.57 1a5l n GLY 11 N 0.42 0.67 3.16 0.56 0.00 -1.26 -5.14 105.19 103.60 1a5l n GLY 11 Ca 0.13 -1.72 -0.08 0.00 0.00 0.00 0.00 46.02 44.35 1a5l n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1a5l s GLN 12 N -2.00 0.81 -0.10 1.61 -0.21 -1.26 -5.15 119.66 113.35 1a5l s GLN 12 Ca 0.00 -1.22 0.03 0.00 0.02 0.00 0.00 55.36 54.19 1a5l s GLN 12 Cb 0.00 0.27 -0.01 0.00 1.00 0.00 0.00 33.01 34.27 1a5l s GLN 12 CO 0.00 -0.22 -0.20 0.42 -2.12 0.00 0.00 175.29 173.17 1a5l s ILE 13 N -3.95 2.45 -0.15 1.08 -1.09 -1.26 -5.10 121.20 113.18 1a5l s ILE 13 Ca 0.12 -0.89 -0.17 0.00 -2.23 0.00 0.00 60.65 57.49 1a5l s ILE 13 Cb 0.07 -1.97 -0.04 0.00 -1.58 0.00 0.00 42.46 38.94 1a5l s ILE 13 CO -0.06 0.55 0.43 0.00 -1.23 0.00 0.00 174.94 174.63 1a5l s ALA 14 N 0.24 3.52 0.16 9.38 0.00 -1.26 -5.08 121.76 128.71 1a5l s ALA 14 Ca -0.13 -0.31 0.04 0.00 0.00 0.00 0.00 51.96 51.56 1a5l s ALA 14 Cb -0.16 -2.61 -0.04 0.00 0.00 0.00 0.00 23.12 20.31 1a5l s ALA 14 CO 0.07 -0.07 0.21 -0.51 0.00 0.00 0.00 175.76 175.45 1a5l s LEU 15 N 0.80 4.06 -1.56 0.00 1.43 -1.26 -4.62 118.68 117.53 1a5l s LEU 15 Ca 0.23 0.02 -0.02 0.00 -1.03 0.00 0.00 54.13 53.33 1a5l s LEU 15 Cb -0.15 -2.65 0.02 0.00 0.03 0.00 0.00 46.19 43.44 1a5l s LEU 15 CO 0.09 0.06 0.11 0.59 0.23 0.00 0.00 176.35 177.43 1a5l n ASN 16 N -0.43 0.53 -4.77 2.29 5.03 -1.26 -4.89 115.26 111.76 1a5l n ASN 16 Ca -0.08 -1.24 -0.38 0.00 0.87 0.00 0.00 54.58 53.76 1a5l n ASN 16 Cb 0.54 -1.80 -0.05 0.00 -1.02 0.00 0.00 39.78 37.45 1a5l n ASN 16 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1a5l s THR 17 N -4.23 3.75 0.00 3.41 -4.23 -1.26 -3.61 115.64 109.47 1a5l s THR 17 Ca 0.07 1.49 0.00 0.00 -1.18 0.00 0.00 61.69 62.07 1a5l s THR 17 Cb -0.04 -3.85 0.00 0.00 1.34 0.00 0.00 72.50 69.95 1a5l s THR 17 CO 0.99 0.15 0.00 0.61 -0.54 0.00 0.00 174.62 175.83 1a5l n GLY 18 N 0.68 0.69 3.43 3.99 0.00 -1.26 -5.06 105.19 107.65 1a5l n GLY 18 Ca 0.02 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.74 1a5l n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1a5l s ARG 19 N -0.36 1.84 0.29 1.61 0.52 -1.24 -5.10 118.95 116.51 1a5l s ARG 19 Ca 0.00 -1.11 -0.30 0.00 -0.52 0.00 0.00 55.73 53.80 1a5l s ARG 19 Cb 0.00 -2.08 -0.12 0.00 0.52 0.00 0.00 34.95 33.28 1a5l s ARG 19 CO 0.00 0.51 1.59 0.00 0.02 0.00 0.00 175.30 177.42 1a5l n ALA 20 N 1.34 2.50 -2.23 2.13 0.00 -1.26 -4.85 120.51 118.14 1a5l n ALA 20 Ca -0.16 0.37 -0.13 0.00 0.00 0.00 0.00 53.44 53.52 1a5l n ALA 20 Cb 0.52 -2.46 -0.10 0.00 0.00 0.00 0.00 19.45 17.41 1a5l n ALA 20 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1a5l s THR 21 N 0.01 0.60 -0.15 0.00 -4.23 -1.26 -0.74 115.64 109.88 1a5l s THR 21 Ca 0.64 -1.97 -0.27 0.00 -1.18 0.00 0.00 61.69 58.91 1a5l s THR 21 Cb -0.50 -2.11 0.07 0.00 1.34 0.00 0.00 72.50 71.29 1a5l s THR 21 CO 0.48 -0.47 0.68 0.00 -0.54 0.00 0.00 174.62 174.77 1a5l s ARG 23 N -0.48 3.46 -0.07 0.00 0.52 -1.26 0.20 118.95 121.31 1a5l s ARG 23 Ca -0.06 -0.33 -0.05 0.00 -0.52 0.00 0.00 55.73 54.77 1a5l s ARG 23 Cb -0.02 -3.06 0.03 0.00 0.52 0.00 0.00 34.95 32.41 1a5l s ARG 23 CO 0.06 0.64 0.17 0.08 0.02 0.00 0.00 175.30 176.27 1a5l s VAL 24 N -1.40 -0.02 -0.05 3.52 1.01 -0.01 -4.97 120.40 118.48 1a5l s VAL 24 Ca 0.31 0.07 -0.24 0.00 0.00 0.00 0.00 61.98 62.13 1a5l s VAL 24 Cb -0.13 -0.26 -0.04 0.00 0.00 0.00 0.00 36.38 35.95 1a5l s VAL 24 CO 0.22 0.03 0.71 -0.69 0.00 0.00 0.00 175.10 175.37 1a5l s VAL 25 N 0.58 5.00 -0.07 2.92 1.01 -1.26 -0.71 120.40 127.87 1a5l s VAL 25 Ca -0.04 1.47 0.02 0.00 0.00 0.00 0.00 61.98 63.43 1a5l s VAL 25 Cb -0.06 -4.05 0.01 0.00 0.00 0.00 0.00 36.38 32.29 1a5l s VAL 25 CO -0.03 0.27 -0.14 -0.69 0.00 0.00 0.00 175.10 174.52 1a5l s VAL 26 N 0.64 1.26 -0.14 2.92 1.01 0.12 -4.64 120.40 121.57 1a5l s VAL 26 Ca 0.38 -0.55 0.02 0.00 0.00 0.00 0.00 61.98 61.83 1a5l s VAL 26 Cb -0.18 -1.14 0.01 0.00 0.00 0.00 0.00 36.38 35.06 1a5l s VAL 26 CO 0.19 0.38 -0.21 -0.70 0.00 0.00 0.00 175.10 174.76 1a5l s GLU 27 N 0.68 3.06 -0.47 2.72 2.12 -0.81 -1.24 118.70 124.76 1a5l s GLU 27 Ca -0.14 -0.84 -0.29 0.00 0.36 0.00 0.00 54.97 54.06 1a5l s GLU 27 Cb -0.16 -2.46 0.03 0.00 0.26 0.00 0.00 34.13 31.80 1a5l s GLU 27 CO 0.04 0.01 1.11 1.21 -0.54 0.00 0.00 175.26 177.09 1a5l s ASN 28 N 0.78 6.64 -0.06 -1.70 2.47 0.79 -0.64 114.94 123.22 1a5l s ASN 28 Ca -0.08 0.47 0.15 0.00 0.42 0.00 0.00 52.86 53.82 1a5l s ASN 28 Cb -0.16 -2.54 0.53 0.00 -1.45 0.00 0.00 41.25 37.64 1a5l s ASN 28 CO -0.01 -1.21 1.42 1.41 -3.72 0.00 0.00 177.10 174.99 1a5l n HIS 29 N 7.72 1.03 -3.31 0.43 8.25 0.25 -0.89 115.22 128.70 1a5l n HIS 29 Ca 0.11 -0.43 -0.19 0.00 -0.26 0.00 0.00 57.72 56.95 1a5l n HIS 29 Cb 0.49 -0.14 0.00 0.00 1.12 0.00 0.00 29.99 31.46 1a5l n HIS 29 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1a5l s GLY 30 N -0.85 1.65 0.14 -1.41 0.00 -1.25 -4.92 107.32 100.67 1a5l s GLY 30 Ca 0.38 -1.43 0.24 0.00 0.00 0.00 0.00 44.72 43.92 1a5l s GLY 30 CO 0.21 -1.31 1.37 1.29 0.00 0.00 0.00 173.10 174.66 1a5l h ASP 31 N 0.76 0.00 -4.13 1.64 2.03 -1.96 -3.32 116.42 111.44 1a5l h ASP 31 Ca -0.45 -0.18 -0.69 0.00 -0.73 0.00 0.00 57.03 54.98 1a5l h ASP 31 Cb 1.26 0.00 -0.24 0.00 -0.83 0.00 0.00 39.33 39.52 1a5l h ASP 31 CO 0.52 0.09 -0.83 -0.13 -1.03 0.00 0.00 179.24 177.86 1a5l s ARG 32 N -3.16 2.04 0.79 4.15 0.52 -1.26 -4.78 118.95 117.25 1a5l s ARG 32 Ca 0.07 -0.98 -0.13 0.00 -0.52 0.00 0.00 55.73 54.16 1a5l s ARG 32 Cb 0.13 -2.13 0.07 0.00 0.52 0.00 0.00 34.95 33.54 1a5l s ARG 32 CO 0.71 0.54 1.18 -1.25 0.02 0.00 0.00 175.30 176.50 1a5l s PRO 33 N -1.23 1.79 -0.02 3.54 0.04 -1.26 -4.55 135.00 133.31 1a5l s PRO 33 Ca 0.13 1.65 0.02 0.00 0.04 0.00 0.00 61.00 62.84 1a5l s PRO 33 Cb -0.10 -1.80 0.00 0.00 0.04 0.00 0.00 34.50 32.64 1a5l s PRO 33 CO 0.03 -2.08 -0.07 0.42 0.04 0.00 0.00 177.00 175.34 1a5l s ILE 34 N -2.27 0.63 -0.10 0.56 1.01 -0.50 -4.99 121.20 115.54 1a5l s ILE 34 Ca 0.71 -0.28 0.02 0.00 0.00 0.00 0.00 60.65 61.10 1a5l s ILE 34 Cb -0.26 -0.57 0.01 0.00 0.01 0.00 0.00 42.46 41.65 1a5l s ILE 34 CO 0.50 0.20 -0.15 -1.58 0.00 0.00 0.00 174.94 173.92 1a5l s GLN 35 N 0.22 2.18 -0.10 2.79 0.74 -1.26 0.40 119.66 124.63 1a5l s GLN 35 Ca -0.03 -0.55 -0.01 0.00 0.05 0.00 0.00 55.36 54.82 1a5l s GLN 35 Cb -0.08 -1.85 -0.03 0.00 1.10 0.00 0.00 33.01 32.16 1a5l s GLN 35 CO 0.00 -0.05 -0.07 0.08 -0.55 0.00 0.00 175.29 174.70 1a5l s VAL 36 N 0.94 3.66 0.56 1.34 1.01 -0.11 -4.93 120.40 122.86 1a5l s VAL 36 Ca -0.08 -0.47 -0.08 0.00 0.00 0.00 0.00 61.98 61.35 1a5l s VAL 36 Cb -0.15 -2.53 -0.03 0.00 0.00 0.00 0.00 36.38 33.67 1a5l s VAL 36 CO -0.01 0.56 0.91 -0.83 0.00 0.00 0.00 175.10 175.73 1a5l s GLY 37 N -0.30 1.58 0.32 4.51 0.00 -1.26 -1.29 107.32 110.87 1a5l s GLY 37 Ca 0.04 -0.33 0.07 0.00 0.00 0.00 0.00 44.72 44.50 1a5l s GLY 37 CO 0.02 -0.11 1.81 1.48 0.00 0.00 0.00 173.10 176.31 1a5l h SER 38 N -0.07 0.76 -0.53 1.64 4.64 -1.65 -2.72 113.55 115.63 1a5l h SER 38 Ca -0.45 0.07 0.00 0.00 -0.47 0.00 0.00 61.79 60.94 1a5l h SER 38 Cb 1.20 -0.07 0.00 0.00 -0.31 0.00 0.00 62.40 63.22 1a5l h SER 38 CO 0.62 0.32 0.00 1.41 -0.87 0.00 0.00 176.83 178.31 1a5l n HIS 39 N -4.68 0.95 -2.61 4.77 8.25 -1.26 -3.12 115.22 117.53 1a5l n HIS 39 Ca 0.21 -0.57 -0.39 0.00 -0.26 0.00 0.00 57.72 56.71 1a5l n HIS 39 Cb 0.53 -0.12 -0.05 0.00 1.12 0.00 0.00 29.99 31.47 1a5l n HIS 39 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 1a5l s TYR 40 N -1.45 3.68 -0.41 4.41 6.14 -1.03 -4.93 117.35 123.76 1a5l s TYR 40 Ca 0.40 1.77 -0.28 0.00 0.64 0.00 0.00 57.07 59.61 1a5l s TYR 40 Cb 0.24 -3.12 -0.02 0.00 0.42 0.00 0.00 41.96 39.48 1a5l s TYR 40 CO 0.22 -0.13 1.87 -1.58 0.64 0.00 0.00 175.55 176.56 1a5l s HIS 41 N -1.30 1.70 0.29 4.97 5.65 -1.26 -4.41 115.29 120.94 1a5l s HIS 41 Ca 0.46 0.73 0.02 0.00 0.25 0.00 0.00 55.06 56.52 1a5l s HIS 41 Cb -0.27 -4.08 0.58 0.00 -1.18 0.00 0.00 32.58 27.64 1a5l s HIS 41 CO 0.34 -2.79 1.83 0.35 -0.65 0.00 0.00 174.74 173.82 1a5l h PHE 42 N 13.90 1.13 0.00 3.88 3.57 -1.60 -0.82 116.94 136.99 1a5l h PHE 42 Ca -0.31 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.22 1a5l h PHE 42 Cb 1.18 -0.36 0.00 0.00 2.79 0.00 0.00 35.95 39.56 1a5l h PHE 42 CO 0.98 0.43 0.00 0.00 -2.23 0.00 0.00 178.31 177.49 1a5l n ALA 43 N -2.35 1.19 -1.20 2.41 0.00 -1.25 -1.91 120.51 117.40 1a5l n ALA 43 Ca 0.19 -0.01 0.09 0.00 0.00 0.00 0.00 53.44 53.71 1a5l n ALA 43 Cb 0.38 -1.05 0.16 0.00 0.00 0.00 0.00 19.45 18.94 1a5l n ALA 43 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1a5l n GLU 44 N -1.46 1.37 -0.94 0.00 1.02 -0.31 -4.99 120.64 115.33 1a5l n GLU 44 Ca 0.01 -2.77 -0.23 0.00 -0.02 0.00 0.00 57.16 54.15 1a5l n GLU 44 Cb 0.04 -1.53 0.19 0.00 -0.02 0.00 0.00 31.44 30.11 1a5l n GLU 44 CO 0.00 0.00 0.00 1.33 1.18 0.00 0.00 177.13 179.64 1a5l n VAL 45 N -1.35 0.00 -1.68 2.62 0.24 -0.80 -4.43 118.33 112.92 1a5l n VAL 45 Ca 0.17 -0.45 -0.51 0.00 -2.04 0.00 0.00 64.34 61.51 1a5l n VAL 45 Cb 0.66 -1.27 -0.05 0.00 -1.47 0.00 0.00 33.84 31.71 1a5l n VAL 45 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 1a5l n ASN 46 N -4.31 2.99 0.25 -1.34 2.85 -1.26 -4.83 115.26 109.61 1a5l n ASN 46 Ca 0.12 1.02 0.10 0.00 -0.11 0.00 0.00 54.58 55.71 1a5l n ASN 46 Cb 0.46 -1.30 0.51 0.00 1.24 0.00 0.00 39.78 40.69 1a5l n ASN 46 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1a5l h PRO 47 N 7.91 0.00 0.00 1.20 0.11 -1.99 0.21 132.00 139.45 1a5l h PRO 47 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1a5l h PRO 47 Cb 1.29 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.40 1a5l h PRO 47 CO 0.93 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.72 1a5l h ALA 48 N 1.13 1.00 -2.23 -0.75 0.00 -1.96 -3.41 119.26 113.04 1a5l h ALA 48 Ca 0.00 0.00 -0.60 0.00 0.00 0.00 0.00 54.91 54.31 1a5l h ALA 48 Cb 0.76 0.00 -0.10 0.00 0.00 0.00 0.00 17.79 18.45 1a5l h ALA 48 CO 0.00 0.00 0.41 -0.51 0.00 0.00 0.00 179.25 179.15 1a5l s LEU 49 N -5.09 4.09 -0.21 0.00 1.43 0.06 -0.58 118.68 118.37 1a5l s LEU 49 Ca 0.05 0.64 -0.14 0.00 -1.03 0.00 0.00 54.13 53.64 1a5l s LEU 49 Cb 0.09 -3.08 -0.04 0.00 0.03 0.00 0.00 46.19 43.19 1a5l s LEU 49 CO 0.50 -0.64 0.33 -0.75 0.23 0.00 0.00 176.35 176.03 1a5l s LYS 50 N 3.00 4.14 0.11 1.70 2.20 0.19 -4.92 119.74 126.15 1a5l s LYS 50 Ca 0.33 0.07 -0.25 0.00 -0.36 0.00 0.00 55.97 55.75 1a5l s LYS 50 Cb -0.14 -3.54 0.08 0.00 -1.51 0.00 0.00 37.83 32.72 1a5l s LYS 50 CO 0.13 -0.02 1.08 -0.59 -0.36 0.00 0.00 175.35 175.59 1a5l s PHE 51 N 1.28 -0.03 -1.01 4.03 -0.71 -1.26 -1.92 117.98 118.36 1a5l s PHE 51 Ca 0.16 -0.25 -0.23 0.00 -1.04 0.00 0.00 56.93 55.57 1a5l s PHE 51 Cb -0.14 0.63 -0.03 0.00 -1.21 0.00 0.00 43.02 42.27 1a5l s PHE 51 CO 0.07 -0.70 1.85 0.34 -1.34 0.00 0.00 175.22 175.44 1a5l s ASP 52 N -3.17 5.44 0.49 1.98 -1.08 -1.26 -4.79 116.67 114.28 1a5l s ASP 52 Ca 0.17 -1.13 0.15 0.00 -0.52 0.00 0.00 52.55 51.23 1a5l s ASP 52 Cb -0.00 -2.57 1.17 0.00 -1.46 0.00 0.00 42.92 40.06 1a5l s ASP 52 CO 0.02 -2.52 2.09 0.03 0.52 0.00 0.00 175.17 175.31 1a5l h ARG 53 N 10.48 0.16 -0.68 4.34 2.47 -1.97 -2.60 114.38 126.57 1a5l h ARG 53 Ca 0.16 -0.01 -0.02 0.00 -1.26 0.00 0.00 59.98 58.85 1a5l h ARG 53 Cb 0.98 -0.04 -0.03 0.00 -1.65 0.00 0.00 29.97 29.24 1a5l h ARG 53 CO 1.26 0.11 0.34 0.37 0.56 0.00 0.00 179.97 182.61 1a5l h GLN 54 N 0.16 0.98 -0.13 0.04 4.15 -1.96 -2.88 115.11 115.47 1a5l h GLN 54 Ca 0.10 -0.13 -0.13 0.00 0.77 0.00 0.00 58.65 59.25 1a5l h GLN 54 Cb 0.18 -0.18 -0.01 0.00 0.21 0.00 0.00 27.48 27.67 1a5l h GLN 54 CO -0.02 0.76 -0.49 0.37 -1.93 0.00 0.00 178.83 177.52 1a5l h GLN 55 N 0.95 0.36 0.00 1.69 5.75 -1.88 -3.08 115.11 118.90 1a5l h GLN 55 Ca 0.24 -0.20 0.00 0.00 -0.15 0.00 0.00 58.65 58.53 1a5l h GLN 55 Cb 0.09 0.01 0.00 0.00 1.07 0.00 0.00 27.48 28.66 1a5l h GLN 55 CO -0.03 0.77 0.00 0.00 -2.65 0.00 0.00 178.83 176.92 1a5l n ALA 56 N -2.49 2.54 -1.89 3.38 0.00 -1.09 -4.87 120.51 116.09 1a5l n ALA 56 Ca -0.02 -0.09 -0.43 0.00 0.00 0.00 0.00 53.44 52.90 1a5l n ALA 56 Cb 0.55 -1.24 -0.03 0.00 0.00 0.00 0.00 19.45 18.73 1a5l n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1a5l s ALA 57 N -2.00 3.33 0.00 0.00 0.00 -1.17 -1.84 121.76 120.09 1a5l s ALA 57 Ca 0.22 0.84 0.00 0.00 0.00 0.00 0.00 51.96 53.03 1a5l s ALA 57 Cb 0.10 -3.87 0.00 0.00 0.00 0.00 0.00 23.12 19.36 1a5l s ALA 57 CO 0.17 -1.88 0.00 0.41 0.00 0.00 0.00 175.76 174.46 1a5l n GLY 58 N 4.71 0.50 3.53 0.00 0.00 -1.26 -5.02 105.19 107.65 1a5l n GLY 58 Ca 0.21 -0.76 -0.24 0.00 0.00 0.00 0.00 46.02 45.22 1a5l n GLY 58 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1a5l s TYR 59 N -2.00 2.47 0.20 1.61 1.51 -0.76 -1.10 117.35 119.28 1a5l s TYR 59 Ca 0.00 -0.28 -0.01 0.00 -1.01 0.00 0.00 57.07 55.77 1a5l s TYR 59 Cb 0.00 -1.11 -0.04 0.00 -0.11 0.00 0.00 41.96 40.70 1a5l s TYR 59 CO 0.00 0.64 0.13 -0.98 -1.11 0.00 0.00 175.55 174.23 1a5l s ARG 60 N -3.38 1.21 0.25 -0.62 1.70 -0.40 -1.81 118.95 115.90 1a5l s ARG 60 Ca 0.29 -1.64 -0.30 0.00 -0.47 0.00 0.00 55.73 53.61 1a5l s ARG 60 Cb -0.06 0.26 -0.10 0.00 -0.57 0.00 0.00 34.95 34.48 1a5l s ARG 60 CO 0.16 -0.39 1.41 -0.51 -1.08 0.00 0.00 175.30 174.89 1a5l s LEU 61 N -3.17 4.39 -1.30 -1.89 1.43 -1.18 -0.01 118.68 116.95 1a5l s LEU 61 Ca 0.39 2.63 -0.08 0.00 -1.03 0.00 0.00 54.13 56.05 1a5l s LEU 61 Cb 0.07 -3.62 0.14 0.00 0.03 0.00 0.00 46.19 42.81 1a5l s LEU 61 CO 0.12 -0.66 2.08 -3.20 0.23 0.00 0.00 176.35 174.92 1a5l n ASN 62 N 2.20 6.22 -4.30 2.29 2.85 -0.28 -4.64 115.26 119.61 1a5l n ASN 62 Ca 0.06 -3.11 -0.16 0.00 -0.11 0.00 0.00 54.58 51.26 1a5l n ASN 62 Cb 0.41 -1.44 -0.10 0.00 1.24 0.00 0.00 39.78 39.89 1a5l n ASN 62 CO 0.00 0.00 0.00 0.27 -2.11 0.00 0.00 177.26 175.42 1a5l s ILE 63 N -0.13 1.17 0.25 -1.44 -4.36 -1.26 -4.94 121.20 110.48 1a5l s ILE 63 Ca 0.45 -2.06 -0.31 0.00 -0.26 0.00 0.00 60.65 58.47 1a5l s ILE 63 Cb 0.13 -2.11 -0.14 0.00 1.25 0.00 0.00 42.46 41.60 1a5l s ILE 63 CO -0.03 -0.53 1.30 -0.81 0.24 0.00 0.00 174.94 175.11 1a5l n PRO 64 N -0.32 1.81 -1.63 0.37 -0.04 -1.26 -4.84 135.00 129.09 1a5l n PRO 64 Ca -0.08 0.64 -0.49 0.00 -0.04 0.00 0.00 63.50 63.54 1a5l n PRO 64 Cb 0.62 -2.22 -0.05 0.00 -0.04 0.00 0.00 33.50 31.81 1a5l n PRO 64 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1a5l n ALA 65 N 1.40 0.16 0.00 0.55 0.00 -1.26 -1.72 120.51 119.64 1a5l n ALA 65 Ca 0.11 0.48 0.00 0.00 0.00 0.00 0.00 53.44 54.02 1a5l n ALA 65 Cb 0.31 -2.20 0.00 0.00 0.00 0.00 0.00 19.45 17.56 1a5l n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a5l n GLY 66 N 2.81 2.90 3.80 0.00 0.00 -1.26 -5.06 105.19 108.39 1a5l n GLY 66 Ca 0.17 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.93 1a5l n GLY 66 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1a5l n THR 67 N -2.00 0.00 -3.95 2.61 -2.24 -0.70 -4.86 114.28 103.14 1a5l n THR 67 Ca 0.00 -1.23 -0.09 0.00 -2.27 0.00 0.00 64.05 60.45 1a5l n THR 67 Cb 0.00 -1.23 -0.05 0.00 -2.10 0.00 0.00 70.33 66.94 1a5l n THR 67 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1a5l s ALA 68 N -3.60 -0.28 -0.10 6.98 0.00 -1.26 -1.73 121.76 121.78 1a5l s ALA 68 Ca 0.70 -0.79 0.04 0.00 0.00 0.00 0.00 51.96 51.91 1a5l s ALA 68 Cb -0.03 1.00 0.00 0.00 0.00 0.00 0.00 23.12 24.10 1a5l s ALA 68 CO 0.48 -0.80 -0.22 0.08 0.00 0.00 0.00 175.76 175.30 1a5l s VAL 69 N -3.99 1.90 -0.02 0.00 1.01 -0.41 -4.95 120.40 113.94 1a5l s VAL 69 Ca 0.20 -0.92 -0.03 0.00 0.00 0.00 0.00 61.98 61.23 1a5l s VAL 69 Cb 0.00 -1.65 -0.04 0.00 0.00 0.00 0.00 36.38 34.69 1a5l s VAL 69 CO 0.05 0.52 0.16 -0.60 0.00 0.00 0.00 175.10 175.24 1a5l s ARG 70 N 0.42 3.38 -0.25 2.72 3.52 -1.26 -0.93 118.95 126.55 1a5l s ARG 70 Ca -0.18 -0.33 -0.00 0.00 -0.13 0.00 0.00 55.73 55.09 1a5l s ARG 70 Cb -0.18 -3.07 0.07 0.00 -1.56 0.00 0.00 34.95 30.21 1a5l s ARG 70 CO 0.08 0.68 0.00 -0.06 -0.81 0.00 0.00 175.30 175.19 1a5l s PHE 71 N -1.28 2.04 0.64 5.12 0.40 0.16 -4.98 117.98 120.08 1a5l s PHE 71 Ca 0.26 -1.63 -0.15 0.00 -0.60 0.00 0.00 56.93 54.81 1a5l s PHE 71 Cb -0.12 -1.57 -0.01 0.00 0.51 0.00 0.00 43.02 41.82 1a5l s PHE 71 CO 0.17 -0.77 1.08 -1.21 0.70 0.00 0.00 175.22 175.19 1a5l s GLU 72 N 1.51 2.99 0.10 0.44 0.41 -1.26 -1.41 118.70 121.47 1a5l s GLU 72 Ca -0.01 1.26 -0.34 0.00 -0.41 0.00 0.00 54.97 55.47 1a5l s GLU 72 Cb -0.18 -1.98 -0.14 0.00 -1.78 0.00 0.00 34.13 30.05 1a5l s GLU 72 CO -0.10 -1.08 1.61 -2.30 -0.49 0.00 0.00 175.26 172.89 1a5l n PRO 73 N -2.39 2.01 -0.91 0.39 -0.02 -1.26 -1.05 135.00 131.77 1a5l n PRO 73 Ca 0.09 0.73 0.00 0.00 -2.02 0.00 0.00 63.50 62.30 1a5l n PRO 73 Cb 0.53 -2.49 0.00 0.00 -0.02 0.00 0.00 33.50 31.51 1a5l n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1a5l n GLY 74 N 3.50 0.94 3.80 -1.23 0.00 -0.07 -5.02 105.19 107.12 1a5l n GLY 74 Ca 0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 1a5l n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1a5l s GLN 75 N -0.09 3.48 -0.01 1.61 0.74 -0.21 -4.76 119.66 120.41 1a5l s GLN 75 Ca 0.00 1.29 -0.00 0.00 0.05 0.00 0.00 55.36 56.70 1a5l s GLN 75 Cb 0.00 -2.05 0.02 0.00 1.10 0.00 0.00 33.01 32.08 1a5l s GLN 75 CO 0.00 -0.69 0.02 0.21 -0.55 0.00 0.00 175.29 174.28 1a5l s LYS 76 N -3.73 -0.03 0.16 1.67 2.20 -1.26 -0.15 119.74 118.61 1a5l s LYS 76 Ca 0.66 0.14 -0.23 0.00 -0.36 0.00 0.00 55.97 56.17 1a5l s LYS 76 Cb -0.17 -0.18 0.07 0.00 -1.51 0.00 0.00 37.83 36.04 1a5l s LYS 76 CO 0.30 -0.12 0.64 -0.98 -0.36 0.00 0.00 175.35 174.83 1a5l s ARG 77 N 0.79 1.30 -0.21 4.03 1.70 -0.37 -4.98 118.95 121.21 1a5l s ARG 77 Ca -0.07 -0.52 -0.07 0.00 -0.47 0.00 0.00 55.73 54.60 1a5l s ARG 77 Cb -0.10 0.57 -0.04 0.00 -0.57 0.00 0.00 34.95 34.82 1a5l s ARG 77 CO -0.02 -0.57 0.07 -2.00 -1.08 0.00 0.00 175.30 171.69 1a5l s GLU 78 N -3.71 3.86 0.24 3.89 2.12 -1.26 0.11 118.70 123.95 1a5l s GLU 78 Ca 0.03 -0.39 0.10 0.00 0.36 0.00 0.00 54.97 55.07 1a5l s GLU 78 Cb -0.02 -3.27 -0.05 0.00 0.26 0.00 0.00 34.13 31.06 1a5l s GLU 78 CO -0.10 0.09 -0.11 0.14 -0.54 0.00 0.00 175.26 174.74 1a5l s VAL 79 N 0.87 2.98 -0.13 3.70 -7.23 0.12 -4.92 120.40 115.78 1a5l s VAL 79 Ca 0.04 -2.03 -0.01 0.00 -1.81 0.00 0.00 61.98 58.17 1a5l s VAL 79 Cb -0.14 -2.54 -0.02 0.00 0.56 0.00 0.00 36.38 34.24 1a5l s VAL 79 CO 0.03 -0.30 -0.09 -0.70 -0.31 0.00 0.00 175.10 173.73 1a5l s GLU 80 N -3.33 3.42 0.18 4.82 2.12 -1.26 -0.83 118.70 123.82 1a5l s GLU 80 Ca 0.28 -0.60 0.07 0.00 0.36 0.00 0.00 54.97 55.08 1a5l s GLU 80 Cb -0.07 -2.74 -0.04 0.00 0.26 0.00 0.00 34.13 31.55 1a5l s GLU 80 CO 0.16 0.28 0.06 -0.51 -0.54 0.00 0.00 175.26 174.72 1a5l s LEU 81 N 0.21 3.53 -0.02 2.70 1.02 0.13 -1.12 118.68 125.13 1a5l s LEU 81 Ca -0.05 -0.30 0.03 0.00 0.02 0.00 0.00 54.13 53.83 1a5l s LEU 81 Cb -0.15 -2.15 -0.00 0.00 0.02 0.00 0.00 46.19 43.91 1a5l s LEU 81 CO 0.04 0.07 -0.09 0.54 0.02 0.00 0.00 176.35 176.92 1a5l s VAL 82 N -1.80 0.78 0.28 -1.59 0.11 0.99 -1.66 120.40 117.51 1a5l s VAL 82 Ca 0.29 -0.39 -0.29 0.00 -2.93 0.00 0.00 61.98 58.66 1a5l s VAL 82 Cb -0.09 -0.67 -0.10 0.00 -1.53 0.00 0.00 36.38 33.99 1a5l s VAL 82 CO 0.21 0.23 1.38 0.00 -3.33 0.00 0.00 175.10 173.59 1a5l s ALA 83 N -0.03 3.56 0.87 1.54 0.00 0.08 -1.28 121.76 126.50 1a5l s ALA 83 Ca 0.01 1.29 -0.11 0.00 0.00 0.00 0.00 51.96 53.14 1a5l s ALA 83 Cb -0.06 -3.52 0.12 0.00 0.00 0.00 0.00 23.12 19.66 1a5l s ALA 83 CO 0.00 -0.69 1.15 -0.06 0.00 0.00 0.00 175.76 176.16 1a5l s PHE 84 N -0.46 1.81 0.00 0.00 0.08 -0.26 -4.87 117.98 114.28 1a5l s PHE 84 Ca 0.55 1.73 0.00 0.00 0.12 0.00 0.00 56.93 59.33 1a5l s PHE 84 Cb -0.41 -3.33 0.00 0.00 -0.57 0.00 0.00 43.02 38.72 1a5l s PHE 84 CO 0.47 -2.65 0.00 0.00 -0.10 0.00 0.00 175.22 172.94 1a5l n ALA 85 N -3.90 0.00 -0.91 5.36 0.00 -1.26 -4.85 120.51 114.95 1a5l n ALA 85 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1a5l n ALA 85 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.97 1a5l n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a5l n GLY 86 N 2.14 3.46 0.03 0.00 0.00 -1.26 -0.48 105.19 109.08 1a5l n GLY 86 Ca 0.00 -0.11 0.13 0.00 0.00 0.00 0.00 46.02 46.03 1a5l n GLY 86 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1a5l n HIS 87 N 13.81 0.00 -3.51 1.61 8.25 -1.26 -4.94 115.22 129.18 1a5l n HIS 87 Ca 0.00 0.00 -0.18 0.00 -0.26 0.00 0.00 57.72 57.28 1a5l n HIS 87 Cb 0.00 -0.29 0.07 0.00 1.12 0.00 0.00 29.99 30.89 1a5l n HIS 87 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1a5l n ARG 88 N -1.39 -5.70 -4.55 -0.41 1.74 0.37 -4.77 116.66 101.95 1a5l n ARG 88 Ca 0.07 0.77 -0.32 0.00 -0.77 0.00 0.00 57.85 57.60 1a5l n ARG 88 Cb 0.33 -5.62 -0.16 0.00 -1.02 0.00 0.00 32.46 25.99 1a5l n ARG 88 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1a5l s ALA 89 N -3.46 2.16 -0.22 7.54 0.00 -1.26 -0.67 121.76 125.84 1a5l s ALA 89 Ca 0.04 -1.05 -0.08 0.00 0.00 0.00 0.00 51.96 50.87 1a5l s ALA 89 Cb -0.01 -0.99 -0.04 0.00 0.00 0.00 0.00 23.12 22.08 1a5l s ALA 89 CO 0.76 -0.09 0.08 0.08 0.00 0.00 0.00 175.76 176.59 1a5l s VAL 90 N 0.92 4.63 -0.04 0.00 1.01 0.56 -4.91 120.40 122.57 1a5l s VAL 90 Ca -0.05 -0.08 0.02 0.00 0.00 0.00 0.00 61.98 61.87 1a5l s VAL 90 Cb -0.15 -3.13 0.02 0.00 0.00 0.00 0.00 36.38 33.11 1a5l s VAL 90 CO -0.04 0.38 -0.07 -0.36 0.00 0.00 0.00 175.10 175.01 1a5l s PHE 91 N 1.10 0.96 0.00 5.22 0.08 -1.26 -0.64 117.98 123.43 1a5l s PHE 91 Ca 0.05 -0.29 0.00 0.00 0.12 0.00 0.00 56.93 56.80 1a5l s PHE 91 Cb -0.14 -0.76 0.00 0.00 -0.57 0.00 0.00 43.02 41.55 1a5l s PHE 91 CO 0.03 -0.19 0.00 0.41 -0.10 0.00 0.00 175.22 175.37 1a5l n GLY 92 N 3.82 0.16 7.00 4.36 0.00 -1.26 -5.00 105.19 114.27 1a5l n GLY 92 Ca -0.23 -1.85 0.00 0.00 0.00 0.00 0.00 46.02 43.94 1a5l n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1a5l n PHE 93 N 0.00 0.00 1.49 1.61 3.72 -1.26 -0.94 117.46 122.08 1a5l n PHE 93 Ca 0.00 0.00 0.14 0.00 -0.05 0.00 0.00 57.45 57.54 1a5l n PHE 93 Cb 0.00 0.00 0.56 0.00 -0.94 0.00 0.00 39.48 39.10 1a5l n PHE 93 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1a5l n ARG 94 N 13.75 1.26 -2.13 -1.08 1.74 -1.26 -4.93 116.66 124.00 1a5l n ARG 94 Ca 0.00 -0.64 -0.04 0.00 -0.77 0.00 0.00 57.85 56.40 1a5l n ARG 94 Cb 0.00 -1.49 -0.00 0.00 -1.02 0.00 0.00 32.46 29.95 1a5l n ARG 94 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1a5l n GLY 95 N 1.21 0.25 0.14 -0.13 0.00 -0.11 -4.97 105.19 101.56 1a5l n GLY 95 Ca 0.17 -0.70 0.06 0.00 0.00 0.00 0.00 46.02 45.55 1a5l n GLY 95 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1a5l h GLU 96 N -0.04 0.00 0.00 1.61 5.08 -1.92 -3.42 114.58 115.89 1a5l h GLU 96 Ca -0.09 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.27 1a5l h GLU 96 Cb 1.07 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.32 1a5l h GLU 96 CO 0.11 0.24 -0.33 1.55 -1.00 0.00 0.00 179.01 179.58 1a5l n VAL 97 N -2.99 1.22 -3.75 3.13 3.14 -1.26 -5.03 118.33 112.78 1a5l n VAL 97 Ca -0.01 0.30 -0.23 0.00 -2.96 0.00 0.00 64.34 61.44 1a5l n VAL 97 Cb 0.68 -1.81 0.02 0.00 -1.06 0.00 0.00 33.84 31.68 1a5l n VAL 97 CO 0.00 0.00 0.00 0.23 -6.46 0.00 0.00 176.83 170.60 1a5l n MET 98 N -3.73 -4.23 -3.53 1.45 2.81 -0.56 -4.90 117.12 104.43 1a5l n MET 98 Ca -0.05 0.56 0.00 0.00 -1.81 0.00 0.00 57.70 56.40 1a5l n MET 98 Cb 0.17 -4.96 0.00 0.00 -0.71 0.00 0.00 33.22 27.72 1a5l n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1a5l n GLY 99 N -1.68 -1.50 3.78 3.03 0.00 0.19 -4.95 105.19 104.06 1a5l n GLY 99 Ca -0.29 -1.06 -0.34 0.00 0.00 0.00 0.00 46.02 44.33 1a5l n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1a5l s PRO 100 N -1.28 3.19 0.00 1.61 0.04 -1.26 -0.32 135.00 136.97 1a5l s PRO 100 Ca 0.00 1.46 0.00 0.00 0.04 0.00 0.00 61.00 62.50 1a5l s PRO 100 Cb 0.00 -2.00 0.00 0.00 0.04 0.00 0.00 34.50 32.54 1a5l s PRO 100 CO 0.00 -0.95 0.00 -0.11 0.04 0.00 0.00 177.00 175.98