#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d82 s THR 3 N 0.00 3.43 0.21 -0.39 -4.23 -1.26 -4.91 115.64 108.48 3d82 s THR 3 Ca 0.00 -0.49 -0.22 0.00 -1.18 0.00 0.00 61.69 59.80 3d82 s THR 3 Cb 0.00 -4.10 0.05 0.00 1.34 0.00 0.00 72.50 69.79 3d82 s THR 3 CO 0.00 -0.86 0.63 -0.75 -0.54 0.00 0.00 174.62 173.11 3d82 s LYS 4 N 7.05 1.47 0.01 3.99 2.47 -1.26 -5.13 119.74 128.33 3d82 s LYS 4 Ca 0.72 -0.69 -0.30 0.00 -1.56 0.00 0.00 55.97 54.13 3d82 s LYS 4 Cb -0.05 0.59 -0.06 0.00 -1.46 0.00 0.00 37.83 36.84 3d82 s LYS 4 CO 0.05 -0.65 1.49 0.08 0.16 0.00 0.00 175.35 176.47 3d82 s VAL 5 N -3.82 3.51 -0.28 4.02 1.01 -1.26 -5.01 120.40 118.57 3d82 s VAL 5 Ca 0.05 0.89 -0.08 0.00 0.00 0.00 0.00 61.98 62.85 3d82 s VAL 5 Cb -0.03 -3.57 -0.01 0.00 0.00 0.00 0.00 36.38 32.77 3d82 s VAL 5 CO -0.05 -0.01 0.09 -0.63 0.00 0.00 0.00 175.10 174.50 3d82 s ILE 6 N 2.62 4.27 -0.29 2.22 1.01 -1.26 -5.07 121.20 124.69 3d82 s ILE 6 Ca 0.67 -0.40 -0.10 0.00 0.00 0.00 0.00 60.65 60.82 3d82 s ILE 6 Cb -0.34 -3.10 -0.03 0.00 0.01 0.00 0.00 42.46 39.00 3d82 s ILE 6 CO 0.28 0.19 0.17 0.21 0.00 0.00 0.00 174.94 175.79 3d82 s ASN 7 N 1.58 5.78 0.12 3.58 3.84 -1.26 -5.00 114.94 123.58 3d82 s ASN 7 Ca 0.05 -0.21 -0.19 0.00 0.21 0.00 0.00 52.86 52.71 3d82 s ASN 7 Cb -0.16 -2.07 -0.06 0.00 -0.55 0.00 0.00 41.25 38.42 3d82 s ASN 7 CO 0.04 -0.11 1.77 -0.26 -2.79 0.00 0.00 177.10 175.75 3d82 h PHE 8 N 8.36 0.30 -0.85 0.43 0.04 -1.99 -2.06 116.94 121.18 3d82 h PHE 8 Ca -0.34 0.00 0.01 0.00 2.80 0.00 0.00 57.97 60.44 3d82 h PHE 8 Cb 1.17 -0.10 -0.04 0.00 2.20 0.00 0.00 35.95 39.18 3d82 h PHE 8 CO 0.70 0.21 0.56 -0.91 -0.60 0.00 0.00 178.31 178.27 3d82 h ASN 9 N 0.31 0.96 -0.55 2.17 2.35 -1.99 0.02 115.58 118.85 3d82 h ASN 9 Ca 0.09 -0.02 -0.01 0.00 -0.55 0.00 0.00 56.30 55.81 3d82 h ASN 9 Cb -0.01 -0.24 -0.03 0.00 0.05 0.00 0.00 38.32 38.09 3d82 h ASN 9 CO -0.02 0.69 0.31 0.44 -1.65 0.00 0.00 177.43 177.20 3d82 h ASP 10 N 1.13 0.67 -0.38 5.81 3.32 -1.95 -1.78 116.42 123.25 3d82 h ASP 10 Ca 0.32 -0.08 -0.07 0.00 0.02 0.00 0.00 57.03 57.22 3d82 h ASP 10 Cb -0.11 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.26 3d82 h ASP 10 CO -0.08 0.56 -0.03 0.11 -1.72 0.00 0.00 179.24 178.08 3d82 h LYS 11 N 0.74 0.69 -0.90 3.56 1.79 -0.87 -2.79 116.57 118.79 3d82 h LYS 11 Ca 0.19 -0.24 0.10 0.00 -2.18 0.00 0.00 60.65 58.53 3d82 h LYS 11 Cb 0.02 -0.05 -0.07 0.00 -1.58 0.00 0.00 32.23 30.55 3d82 h LYS 11 CO -0.03 0.81 0.58 0.74 -1.08 0.00 0.00 179.45 180.46 3d82 h PHE 12 N 0.51 0.95 0.00 -1.35 0.04 -0.89 -2.35 116.94 113.85 3d82 h PHE 12 Ca 0.10 0.03 -0.02 0.00 2.80 0.00 0.00 57.97 60.88 3d82 h PHE 12 Cb 0.52 -0.31 -0.00 0.00 2.20 0.00 0.00 35.95 38.36 3d82 h PHE 12 CO 0.04 0.43 -0.07 0.66 -0.60 0.00 0.00 178.31 178.77 3d82 h SER 13 N 0.87 0.00 0.72 2.17 4.64 -1.04 -2.87 113.55 118.04 3d82 h SER 13 Ca 0.42 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.74 3d82 h SER 13 Cb 0.44 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.53 3d82 h SER 13 CO -0.18 0.07 0.00 0.18 -0.87 0.00 0.00 176.83 176.03 3d82 n LEU 14 N -3.72 0.01 -3.85 5.97 4.77 -0.88 -4.77 117.00 114.52 3d82 n LEU 14 Ca -0.02 0.50 -0.12 0.00 -0.03 0.00 0.00 56.01 56.34 3d82 n LEU 14 Cb 0.17 -0.50 -0.12 0.00 -2.33 0.00 0.00 43.42 40.64 3d82 n LEU 14 CO 0.29 -0.14 -0.22 0.72 -1.33 0.00 0.00 177.39 176.70 3d82 s PHE 15 N -3.00 -0.08 -0.06 -1.77 -0.71 -1.09 -5.04 117.98 106.23 3d82 s PHE 15 Ca 0.10 0.20 0.11 0.00 -1.04 0.00 0.00 56.93 56.29 3d82 s PHE 15 Cb 0.14 0.01 -0.16 0.00 -1.21 0.00 0.00 43.02 41.80 3d82 s PHE 15 CO 0.38 -0.11 0.25 0.09 -1.34 0.00 0.00 175.22 174.49 3d82 n ASN 16 N 2.64 2.37 -4.76 1.98 3.02 -1.26 -4.95 115.26 114.30 3d82 n ASN 16 Ca -0.15 -0.08 -0.41 0.00 -0.03 0.00 0.00 54.58 53.91 3d82 n ASN 16 Cb 0.58 1.43 -0.02 0.00 -0.61 0.00 0.00 39.78 41.16 3d82 n ASN 16 CO 0.00 0.00 0.00 -1.58 -2.62 0.00 0.00 177.26 173.06 3d82 s GLN 17 N -2.65 4.26 0.50 3.52 2.00 -1.26 -5.00 119.66 121.04 3d82 s GLN 17 Ca -0.03 2.33 -0.06 0.00 -2.00 0.00 0.00 55.36 55.60 3d82 s GLN 17 Cb 0.07 -3.07 -0.04 0.00 0.80 0.00 0.00 33.01 30.77 3d82 s GLN 17 CO 0.43 -0.37 0.83 -1.01 -0.50 0.00 0.00 175.29 174.67 3d82 s HIS 18 N -0.61 3.57 -1.11 1.67 3.76 -1.26 -4.40 115.29 116.91 3d82 s HIS 18 Ca 0.55 0.89 -0.04 0.00 -0.15 0.00 0.00 55.06 56.31 3d82 s HIS 18 Cb -0.42 -2.37 0.03 0.00 1.11 0.00 0.00 32.58 30.93 3d82 s HIS 18 CO 0.50 -0.35 0.22 0.91 -0.85 0.00 0.00 174.74 175.17 3d82 n TRP 19 N -2.34 -1.61 -3.67 1.40 7.02 0.00 -4.91 117.44 113.32 3d82 n TRP 19 Ca 0.01 0.20 -0.29 0.00 -1.02 0.00 0.00 57.50 56.41 3d82 n TRP 19 Cb 0.55 -2.83 -0.12 0.00 -2.42 0.00 0.00 31.31 26.49 3d82 n TRP 19 CO 0.00 0.00 0.00 -1.12 -2.02 0.00 0.00 177.69 174.55 3d82 s SER 20 N -2.32 3.39 0.41 -0.99 0.01 -1.26 -5.08 113.70 107.86 3d82 s SER 20 Ca 0.17 -2.94 -0.26 0.00 1.31 0.00 0.00 55.95 54.23 3d82 s SER 20 Cb -0.09 -1.00 -0.09 0.00 0.21 0.00 0.00 66.02 65.05 3d82 s SER 20 CO 0.20 -0.21 1.40 -2.84 0.41 0.00 0.00 173.24 172.21 3d82 s PRO 21 N -0.03 3.90 -0.16 12.44 0.02 -1.26 -4.79 135.00 145.12 3d82 s PRO 21 Ca 0.22 2.38 0.00 0.00 0.02 0.00 0.00 61.00 63.63 3d82 s PRO 21 Cb -0.15 -2.78 0.00 0.00 0.02 0.00 0.00 34.50 31.59 3d82 s PRO 21 CO -0.07 -0.63 -0.16 1.03 -0.33 0.00 0.00 177.00 176.83 3d82 s ARG 22 N -2.27 3.17 -0.09 5.54 0.52 0.00 -4.93 118.95 120.88 3d82 s ARG 22 Ca 0.57 -0.77 -0.30 0.00 -0.52 0.00 0.00 55.73 54.72 3d82 s ARG 22 Cb -0.43 -2.61 -0.04 0.00 0.52 0.00 0.00 34.95 32.40 3d82 s ARG 22 CO 0.56 -0.03 1.40 0.08 0.02 0.00 0.00 175.30 177.33 3d82 s VAL 23 N 0.91 3.96 -0.23 3.52 1.01 -1.26 -0.80 120.40 127.50 3d82 s VAL 23 Ca -0.04 1.21 0.13 0.00 0.00 0.00 0.00 61.98 63.28 3d82 s VAL 23 Cb -0.15 -3.78 -0.18 0.00 0.00 0.00 0.00 36.38 32.27 3d82 s VAL 23 CO -0.02 -0.08 0.38 2.30 0.00 0.00 0.00 175.10 177.68 3d82 n ILE 24 N 5.21 0.00 -3.48 2.22 -5.35 0.08 -4.97 119.36 113.07 3d82 n ILE 24 Ca 0.15 -0.26 -0.11 0.00 -0.27 0.00 0.00 62.75 62.25 3d82 n ILE 24 Cb 0.44 0.51 -0.03 0.00 -1.74 0.00 0.00 39.64 38.82 3d82 n ILE 24 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3d82 s ALA 25 N -2.63 -1.75 0.20 -1.28 0.00 -1.20 -5.00 121.76 110.12 3d82 s ALA 25 Ca -0.01 0.93 0.02 0.00 0.00 0.00 0.00 51.96 52.89 3d82 s ALA 25 Cb 0.09 0.41 -0.01 0.00 0.00 0.00 0.00 23.12 23.61 3d82 s ALA 25 CO 0.53 -0.63 0.06 0.39 0.00 0.00 0.00 175.76 176.11 3d82 n GLU 26 N -0.04 0.84 0.00 0.00 1.02 -1.26 -1.21 120.64 119.99 3d82 n GLU 26 Ca -0.13 -1.69 0.00 0.00 -0.02 0.00 0.00 57.16 55.32 3d82 n GLU 26 Cb 0.62 0.86 0.00 0.00 -0.02 0.00 0.00 31.44 32.90 3d82 n GLU 26 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3d82 n ASN 28 N -1.72 0.00 -2.06 1.62 3.02 -1.26 -5.00 115.26 109.87 3d82 n ASN 28 Ca -0.04 0.00 -0.11 0.00 -0.03 0.00 0.00 54.58 54.41 3d82 n ASN 28 Cb 0.30 0.00 0.27 0.00 -0.61 0.00 0.00 39.78 39.74 3d82 n ASN 28 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 3d82 n ASP 29 N 0.00 4.54 -4.54 6.41 5.75 -1.26 -4.93 116.55 122.51 3d82 n ASP 29 Ca 0.00 -3.34 -0.28 0.00 -0.01 0.00 0.00 54.79 51.17 3d82 n ASP 29 Cb 0.00 -0.77 -0.10 0.00 -1.03 0.00 0.00 41.12 39.22 3d82 n ASP 29 CO 0.00 0.00 0.00 -0.31 -0.11 0.00 0.00 177.20 176.78 3d82 s TYR 30 N -3.08 2.60 -0.01 2.11 1.51 -1.26 -0.74 117.35 118.47 3d82 s TYR 30 Ca 0.56 -0.23 0.07 0.00 -1.01 0.00 0.00 57.07 56.45 3d82 s TYR 30 Cb 0.45 -1.30 -0.02 0.00 -0.11 0.00 0.00 41.96 40.98 3d82 s TYR 30 CO 0.13 0.48 -0.22 -0.65 -1.11 0.00 0.00 175.55 174.18 3d82 s GLN 31 N -2.62 1.77 -0.22 -0.62 -0.21 -0.35 -4.35 119.66 113.06 3d82 s GLN 31 Ca 0.23 -0.79 -0.08 0.00 0.02 0.00 0.00 55.36 54.74 3d82 s GLN 31 Cb -0.09 -1.71 -0.04 0.00 1.00 0.00 0.00 33.01 32.16 3d82 s GLN 31 CO 0.14 0.47 0.09 -0.06 -2.12 0.00 0.00 175.29 173.81 3d82 s PHE 32 N -0.52 3.21 -0.03 0.91 0.40 -0.35 -2.43 117.98 119.16 3d82 s PHE 32 Ca 0.08 -0.04 0.03 0.00 -0.60 0.00 0.00 56.93 56.41 3d82 s PHE 32 Cb -0.08 -2.18 -0.00 0.00 0.51 0.00 0.00 43.02 41.26 3d82 s PHE 32 CO -0.01 -0.04 -0.13 0.15 0.70 0.00 0.00 175.22 175.90 3d82 s LYS 33 N 0.97 1.33 -0.11 0.44 1.02 0.67 -0.74 119.74 123.32 3d82 s LYS 33 Ca 0.05 -0.45 -0.08 0.00 0.02 0.00 0.00 55.97 55.51 3d82 s LYS 33 Cb -0.14 -1.19 -0.04 0.00 -0.52 0.00 0.00 37.83 35.94 3d82 s LYS 33 CO 0.03 0.18 0.18 -0.51 -0.92 0.00 0.00 175.35 174.31 3d82 s LEU 34 N 0.10 4.39 0.02 3.17 1.43 0.02 -0.35 118.68 127.46 3d82 s LEU 34 Ca -0.03 0.53 0.00 0.00 -1.03 0.00 0.00 54.13 53.60 3d82 s LEU 34 Cb -0.10 -2.15 -0.01 0.00 0.03 0.00 0.00 46.19 43.96 3d82 s LEU 34 CO 0.01 0.38 -0.03 -0.69 0.23 0.00 0.00 176.35 176.25 3d82 s VAL 35 N -0.93 0.15 -0.15 -1.59 1.01 -0.31 -0.82 120.40 117.77 3d82 s VAL 35 Ca 0.16 -0.68 -0.01 0.00 0.00 0.00 0.00 61.98 61.45 3d82 s VAL 35 Cb -0.13 -0.24 -0.01 0.00 0.00 0.00 0.00 36.38 36.00 3d82 s VAL 35 CO 0.05 -0.34 -0.11 -0.54 0.00 0.00 0.00 175.10 174.16 3d82 s LYS 36 N -1.06 3.40 0.04 2.72 1.02 -1.26 -1.04 119.74 123.56 3d82 s LYS 36 Ca -0.11 -0.67 0.04 0.00 0.02 0.00 0.00 55.97 55.26 3d82 s LYS 36 Cb -0.07 -2.72 -0.02 0.00 -0.52 0.00 0.00 37.83 34.50 3d82 s LYS 36 CO -0.01 0.13 -0.11 0.14 -0.92 0.00 0.00 175.35 174.58 3d82 s VAL 37 N 0.57 0.88 -0.22 3.17 -7.23 -0.41 -0.82 120.40 116.35 3d82 s VAL 37 Ca -0.07 -0.98 -0.18 0.00 -1.81 0.00 0.00 61.98 58.94 3d82 s VAL 37 Cb -0.15 -0.84 0.06 0.00 0.56 0.00 0.00 36.38 36.01 3d82 s VAL 37 CO 0.03 -0.12 0.57 -0.70 -0.31 0.00 0.00 175.10 174.57 3d82 s GLU 38 N -1.24 0.63 1.05 4.82 2.12 -1.26 -0.87 118.70 123.95 3d82 s GLU 38 Ca -0.02 0.86 0.00 0.00 0.36 0.00 0.00 54.97 56.17 3d82 s GLU 38 Cb -0.08 0.25 0.00 0.00 0.26 0.00 0.00 34.13 34.56 3d82 s GLU 38 CO 0.01 -0.10 0.00 0.41 -0.54 0.00 0.00 175.26 175.04 3d82 n GLY 39 N 3.22 -1.82 3.87 -1.50 0.00 0.15 -4.85 105.19 104.27 3d82 n GLY 39 Ca -0.16 -1.56 -0.35 0.00 0.00 0.00 0.00 46.02 43.95 3d82 n GLY 39 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3d82 s GLU 40 N 0.00 3.62 0.00 1.61 2.02 -1.26 -1.42 118.70 123.27 3d82 s GLU 40 Ca 0.00 0.01 0.00 0.00 0.02 0.00 0.00 54.97 55.00 3d82 s GLU 40 Cb 0.00 -3.11 0.00 0.00 0.10 0.00 0.00 34.13 31.12 3d82 s GLU 40 CO 0.00 0.67 0.00 0.34 0.02 0.00 0.00 175.26 176.29 3d82 n PHE 41 N 1.34 -0.27 -4.25 1.61 7.35 -0.74 -5.04 117.46 117.46 3d82 n PHE 41 Ca -0.13 0.00 -0.25 0.00 -0.76 0.00 0.00 57.45 56.32 3d82 n PHE 41 Cb 0.53 0.00 -0.07 0.00 0.35 0.00 0.00 39.48 40.29 3d82 n PHE 41 CO 0.00 0.00 0.00 0.14 -0.76 0.00 0.00 176.76 176.14 3d82 s VAL 42 N 1.13 3.59 0.14 -2.13 -7.23 -1.26 -4.93 120.40 109.71 3d82 s VAL 42 Ca 0.00 -1.67 -0.31 0.00 -1.81 0.00 0.00 61.98 58.20 3d82 s VAL 42 Cb 0.00 -2.86 -0.08 0.00 0.56 0.00 0.00 36.38 34.00 3d82 s VAL 42 CO 0.00 -0.24 1.30 0.26 -0.31 0.00 0.00 175.10 176.11 3d82 s TRP 43 N -2.01 3.31 0.22 2.82 0.52 -1.26 -4.47 118.94 118.06 3d82 s TRP 43 Ca 0.29 1.16 -0.22 0.00 0.02 0.00 0.00 56.10 57.36 3d82 s TRP 43 Cb -0.08 -3.58 0.06 0.00 -1.15 0.00 0.00 33.47 28.72 3d82 s TRP 43 CO 0.19 -1.87 0.92 -3.38 0.02 0.00 0.00 176.95 172.82 3d82 s HIS 44 N 0.61 -0.04 0.15 -1.98 -3.43 -0.81 -4.95 115.29 104.85 3d82 s HIS 44 Ca 0.59 -0.39 -0.03 0.00 -0.80 0.00 0.00 55.06 54.44 3d82 s HIS 44 Cb -0.35 0.70 -0.03 0.00 -1.43 0.00 0.00 32.58 31.47 3d82 s HIS 44 CO 0.34 -1.05 0.12 -1.83 -2.00 0.00 0.00 174.74 170.31 3d82 s GLU 45 N -2.89 1.04 -0.40 -0.38 -1.05 -1.26 -0.92 118.70 112.83 3d82 s GLU 45 Ca 0.15 -1.43 0.04 0.00 -0.15 0.00 0.00 54.97 53.58 3d82 s GLU 45 Cb -0.03 0.28 0.11 0.00 -0.44 0.00 0.00 34.13 34.05 3d82 s GLU 45 CO 0.06 -0.32 0.13 -1.01 0.95 0.00 0.00 175.26 175.06 3d82 s HIS 46 N -4.06 3.38 0.48 4.83 3.76 -1.26 -4.99 115.29 117.43 3d82 s HIS 46 Ca 0.26 -2.96 0.13 0.00 -0.15 0.00 0.00 55.06 52.34 3d82 s HIS 46 Cb 0.06 -2.78 1.14 0.00 1.11 0.00 0.00 32.58 32.12 3d82 s HIS 46 CO 0.04 -0.87 2.11 0.00 -0.85 0.00 0.00 174.74 175.17 3d82 h ALA 47 N 7.24 1.92 -0.11 -1.40 0.00 -1.92 0.12 119.26 125.10 3d82 h ALA 47 Ca -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.84 3d82 h ALA 47 Cb 0.97 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.71 3d82 h ALA 47 CO 0.57 0.07 0.00 -0.25 0.00 0.00 0.00 179.25 179.64 3d82 n ASP 48 N -4.51 2.35 -3.71 0.00 8.00 -1.26 -4.18 116.55 113.25 3d82 n ASP 48 Ca -0.00 -1.66 -0.14 0.00 0.71 0.00 0.00 54.79 53.69 3d82 n ASP 48 Cb 0.10 -0.07 -0.08 0.00 -0.02 0.00 0.00 41.12 41.05 3d82 n ASP 48 CO 0.00 0.00 0.00 0.28 -0.39 0.00 0.00 177.20 177.09 3d82 s THR 49 N -1.09 0.04 0.63 -3.53 -1.32 -1.23 -5.03 115.64 104.11 3d82 s THR 49 Ca 0.19 -0.29 -0.17 0.00 -1.21 0.00 0.00 61.69 60.21 3d82 s THR 49 Cb 0.12 -0.69 -0.01 0.00 -1.51 0.00 0.00 72.50 70.40 3d82 s THR 49 CO 0.17 -0.16 1.14 -1.81 -2.21 0.00 0.00 174.62 171.75 3d82 s ASP 50 N -1.02 5.14 -0.03 8.08 1.01 -1.26 -3.73 116.67 124.86 3d82 s ASP 50 Ca -0.11 2.14 0.01 0.00 0.71 0.00 0.00 52.55 55.31 3d82 s ASP 50 Cb -0.04 -2.57 0.02 0.00 1.01 0.00 0.00 42.92 41.34 3d82 s ASP 50 CO 0.05 -1.62 -0.05 -0.70 0.21 0.00 0.00 175.17 173.07 3d82 s GLU 51 N -3.77 0.70 -0.13 8.23 2.12 -0.20 -4.81 118.70 120.83 3d82 s GLU 51 Ca 0.71 -0.12 -0.04 0.00 0.36 0.00 0.00 54.97 55.88 3d82 s GLU 51 Cb -0.24 -0.71 -0.03 0.00 0.26 0.00 0.00 34.13 33.41 3d82 s GLU 51 CO 0.37 -0.03 0.02 0.08 -0.54 0.00 0.00 175.26 175.16 3d82 s VAL 52 N 0.64 4.43 -0.13 3.70 1.01 -1.11 0.81 120.40 129.75 3d82 s VAL 52 Ca -0.08 -0.18 0.00 0.00 0.00 0.00 0.00 61.98 61.72 3d82 s VAL 52 Cb -0.11 -2.92 -0.01 0.00 0.00 0.00 0.00 36.38 33.33 3d82 s VAL 52 CO -0.00 0.54 -0.13 -0.36 0.00 0.00 0.00 175.10 175.15 3d82 s PHE 53 N -0.27 2.80 -0.14 5.22 0.40 -0.43 -2.69 117.98 122.87 3d82 s PHE 53 Ca 0.07 -0.66 0.01 0.00 -0.60 0.00 0.00 56.93 55.74 3d82 s PHE 53 Cb -0.12 -1.84 0.02 0.00 0.51 0.00 0.00 43.02 41.59 3d82 s PHE 53 CO 0.02 -0.22 -0.15 0.42 0.70 0.00 0.00 175.22 175.99 3d82 s ILE 54 N 0.35 1.58 0.63 0.64 1.01 -1.26 -1.65 121.20 122.51 3d82 s ILE 54 Ca -0.11 -0.65 -0.05 0.00 0.00 0.00 0.00 60.65 59.83 3d82 s ILE 54 Cb -0.16 -1.47 0.03 0.00 0.01 0.00 0.00 42.46 40.87 3d82 s ILE 54 CO 0.06 0.46 0.93 -0.69 0.00 0.00 0.00 174.94 175.70 3d82 s VAL 55 N 1.36 3.01 0.38 2.92 1.01 -0.18 -4.45 120.40 124.46 3d82 s VAL 55 Ca 0.02 -0.17 -0.27 0.00 0.00 0.00 0.00 61.98 61.56 3d82 s VAL 55 Cb -0.13 -3.23 -0.10 0.00 0.00 0.00 0.00 36.38 32.92 3d82 s VAL 55 CO -0.09 -0.23 1.39 -0.70 0.00 0.00 0.00 175.10 175.47 3d82 s GLU 57 N -5.07 4.06 1.06 2.72 2.12 -0.85 -1.40 118.70 121.34 3d82 s GLU 57 Ca 0.57 2.36 0.00 0.00 0.36 0.00 0.00 54.97 58.25 3d82 s GLU 57 Cb -0.11 -2.89 0.00 0.00 0.26 0.00 0.00 34.13 31.39 3d82 s GLU 57 CO 0.44 -0.49 0.00 0.41 -0.54 0.00 0.00 175.26 175.09 3d82 n GLY 58 N 0.61 -1.67 2.95 -1.50 0.00 -1.26 -0.82 105.19 103.50 3d82 n GLY 58 Ca 0.02 -1.64 -0.23 0.00 0.00 0.00 0.00 46.02 44.17 3d82 n GLY 58 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3d82 s THR 59 N 0.00 0.89 -0.04 2.61 2.01 -1.26 -2.95 115.64 116.91 3d82 s THR 59 Ca 0.00 -0.31 0.04 0.00 0.31 0.00 0.00 61.69 61.73 3d82 s THR 59 Cb 0.00 -0.86 -0.03 0.00 0.01 0.00 0.00 72.50 71.62 3d82 s THR 59 CO 0.00 0.31 -0.14 -0.22 -0.69 0.00 0.00 174.62 173.88 3d82 s LEU 60 N 0.94 2.76 -0.03 4.42 2.96 -0.17 -4.51 118.68 125.05 3d82 s LEU 60 Ca -0.10 -0.21 0.03 0.00 -0.22 0.00 0.00 54.13 53.62 3d82 s LEU 60 Cb -0.15 -1.57 -0.03 0.00 0.50 0.00 0.00 46.19 44.94 3d82 s LEU 60 CO 0.01 0.33 -0.09 -1.10 -1.32 0.00 0.00 176.35 174.18 3d82 s GLN 61 N -0.86 2.57 -0.20 1.98 -0.21 -1.26 -0.26 119.66 121.43 3d82 s GLN 61 Ca 0.12 -0.68 -0.00 0.00 0.02 0.00 0.00 55.36 54.82 3d82 s GLN 61 Cb -0.11 -2.48 0.05 0.00 1.00 0.00 0.00 33.01 31.47 3d82 s GLN 61 CO 0.01 0.62 -0.05 0.42 -2.12 0.00 0.00 175.29 174.18 3d82 s ILE 62 N -0.87 1.25 -0.02 1.08 1.01 -0.20 -4.31 121.20 119.13 3d82 s ILE 62 Ca 0.14 -0.88 -0.26 0.00 0.00 0.00 0.00 60.65 59.66 3d82 s ILE 62 Cb -0.11 -1.49 -0.04 0.00 0.01 0.00 0.00 42.46 40.84 3d82 s ILE 62 CO 0.04 0.01 0.79 0.00 0.00 0.00 0.00 174.94 175.78 3d82 s ALA 63 N 1.55 3.29 0.37 9.38 0.00 -0.49 -1.78 121.76 134.08 3d82 s ALA 63 Ca -0.02 0.28 0.08 0.00 0.00 0.00 0.00 51.96 52.30 3d82 s ALA 63 Cb -0.17 -3.07 -0.06 0.00 0.00 0.00 0.00 23.12 19.82 3d82 s ALA 63 CO -0.07 -0.10 -0.01 -0.06 0.00 0.00 0.00 175.76 175.52 3d82 s PHE 64 N 0.68 2.50 -0.53 0.00 0.40 0.23 -1.23 117.98 120.02 3d82 s PHE 64 Ca 0.42 -0.54 0.26 0.00 -0.60 0.00 0.00 56.93 56.47 3d82 s PHE 64 Cb -0.19 -1.58 0.88 0.00 0.51 0.00 0.00 43.02 42.64 3d82 s PHE 64 CO 0.22 0.48 1.76 0.00 0.70 0.00 0.00 175.22 178.37 3d82 h ARG 65 N 1.83 0.00 0.00 0.44 3.08 -1.98 -3.26 114.38 114.49 3d82 h ARG 65 Ca -0.43 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.62 3d82 h ARG 65 Cb 1.25 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.30 3d82 h ARG 65 CO 0.72 0.00 -0.59 -0.40 -1.07 0.00 0.00 179.97 178.63 3d82 n ASP 66 N -2.41 0.82 -3.75 7.04 3.85 -1.26 -5.08 116.55 115.76 3d82 n ASP 66 Ca 0.04 -0.60 -0.03 0.00 -0.71 0.00 0.00 54.79 53.48 3d82 n ASP 66 Cb 0.35 1.07 -0.01 0.00 -1.35 0.00 0.00 41.12 41.18 3d82 n ASP 66 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3d82 s GLN 67 N -2.00 1.14 -0.04 0.11 -2.07 -1.23 -5.16 119.66 110.41 3d82 s GLN 67 Ca 0.02 -0.63 0.04 0.00 -1.82 0.00 0.00 55.36 52.97 3d82 s GLN 67 Cb 0.07 0.39 -0.00 0.00 -1.09 0.00 0.00 33.01 32.38 3d82 s GLN 67 CO 0.38 -0.52 -0.16 -0.80 -1.32 0.00 0.00 175.29 172.86 3d82 s ASN 68 N -2.95 2.08 0.21 12.60 -0.87 -1.26 -0.60 114.94 124.15 3d82 s ASN 68 Ca 0.12 -0.34 0.10 0.00 -1.57 0.00 0.00 52.86 51.18 3d82 s ASN 68 Cb -0.01 -0.61 -0.04 0.00 -0.02 0.00 0.00 41.25 40.56 3d82 s ASN 68 CO 0.02 0.14 -0.15 0.27 -2.57 0.00 0.00 177.10 174.81 3d82 s ILE 69 N 0.10 2.81 -0.08 0.60 -4.36 -0.73 -5.00 121.20 114.53 3d82 s ILE 69 Ca -0.05 -1.96 0.02 0.00 -0.26 0.00 0.00 60.65 58.41 3d82 s ILE 69 Cb -0.12 -2.41 0.01 0.00 1.25 0.00 0.00 42.46 41.20 3d82 s ILE 69 CO 0.02 -0.20 -0.15 -0.89 0.24 0.00 0.00 174.94 173.97 3d82 s THR 70 N -1.92 1.35 -0.11 8.37 2.01 -1.26 -1.03 115.64 123.05 3d82 s THR 70 Ca 0.25 -0.59 -0.00 0.00 0.31 0.00 0.00 61.69 61.65 3d82 s THR 70 Cb -0.07 -1.22 -0.02 0.00 0.01 0.00 0.00 72.50 71.19 3d82 s THR 70 CO 0.14 0.41 -0.09 -0.76 -0.69 0.00 0.00 174.62 173.63 3d82 s LEU 71 N 0.69 3.00 0.49 4.42 1.02 0.64 -5.00 118.68 123.93 3d82 s LEU 71 Ca -0.14 -0.17 0.07 0.00 0.02 0.00 0.00 54.13 53.91 3d82 s LEU 71 Cb -0.16 -1.68 0.02 0.00 0.02 0.00 0.00 46.19 44.39 3d82 s LEU 71 CO 0.04 0.24 0.46 -1.10 0.02 0.00 0.00 176.35 176.00 3d82 s GLN 72 N -0.08 2.41 0.33 1.70 -1.52 -1.26 -1.00 119.66 120.24 3d82 s GLN 72 Ca -0.00 -1.71 -0.29 0.00 -1.95 0.00 0.00 55.36 51.41 3d82 s GLN 72 Cb -0.13 -2.33 -0.12 0.00 -0.22 0.00 0.00 33.01 30.20 3d82 s GLN 72 CO 0.03 -0.45 1.35 0.00 -0.25 0.00 0.00 175.29 175.97 3d82 n ALA 73 N -1.74 1.47 -2.10 6.09 0.00 -1.15 -2.24 120.51 120.83 3d82 n ALA 73 Ca 0.04 0.37 -0.07 0.00 0.00 0.00 0.00 53.44 53.78 3d82 n ALA 73 Cb 0.63 -2.29 -0.00 0.00 0.00 0.00 0.00 19.45 17.78 3d82 n ALA 73 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3d82 n GLY 74 N 1.01 0.11 3.37 0.00 0.00 -0.50 -5.02 105.19 104.16 3d82 n GLY 74 Ca 0.05 -0.60 -0.21 0.00 0.00 0.00 0.00 46.02 45.26 3d82 n GLY 74 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3d82 s GLU 75 N -4.28 1.79 0.00 1.61 2.02 -0.95 -5.03 118.70 113.86 3d82 s GLU 75 Ca 0.00 -2.06 0.00 0.00 0.02 0.00 0.00 54.97 52.93 3d82 s GLU 75 Cb 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 34.13 34.16 3d82 s GLU 75 CO 0.00 -0.56 0.00 0.98 0.02 0.00 0.00 175.26 175.70 3d82 n TYR 77 N -0.72 0.00 -3.60 1.61 4.19 -0.66 -1.01 117.16 116.98 3d82 n TYR 77 Ca 0.02 0.00 -0.39 0.00 3.31 0.00 0.00 57.90 60.83 3d82 n TYR 77 Cb 0.64 0.00 -0.11 0.00 0.49 0.00 0.00 39.34 40.36 3d82 n TYR 77 CO 0.00 0.00 0.00 0.08 0.91 0.00 0.00 176.86 177.85 3d82 s VAL 78 N -1.08 4.95 -0.39 2.97 1.01 -1.26 -1.31 120.40 125.29 3d82 s VAL 78 Ca 0.00 -0.28 -0.26 0.00 0.00 0.00 0.00 61.98 61.43 3d82 s VAL 78 Cb 0.00 -3.52 0.02 0.00 0.00 0.00 0.00 36.38 32.88 3d82 s VAL 78 CO 0.00 0.05 0.95 -0.63 0.00 0.00 0.00 175.10 175.47 3d82 s ILE 79 N 1.67 4.54 0.66 2.22 -1.09 0.24 -4.91 121.20 124.52 3d82 s ILE 79 Ca 0.05 1.15 -0.17 0.00 -2.23 0.00 0.00 60.65 59.45 3d82 s ILE 79 Cb -0.17 -4.37 -0.00 0.00 -1.58 0.00 0.00 42.46 36.33 3d82 s ILE 79 CO 0.08 -0.62 1.20 -2.84 -1.23 0.00 0.00 174.94 171.54 3d82 s PRO 80 N 3.60 2.61 0.24 2.79 0.02 -1.26 -1.03 135.00 141.97 3d82 s PRO 80 Ca 0.39 1.77 -0.31 0.00 0.02 0.00 0.00 61.00 62.87 3d82 s PRO 80 Cb -0.11 -1.89 -0.12 0.00 0.02 0.00 0.00 34.50 32.39 3d82 s PRO 80 CO 0.21 -1.48 1.60 0.36 -0.33 0.00 0.00 177.00 177.36 3d82 n LYS 81 N -2.13 2.54 -0.80 5.54 2.85 -1.24 -2.01 118.16 122.90 3d82 n LYS 81 Ca 0.13 0.91 0.00 0.00 -1.05 0.00 0.00 58.31 58.30 3d82 n LYS 81 Cb 0.50 -2.69 0.00 0.00 -0.65 0.00 0.00 35.03 32.19 3d82 n LYS 81 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 3d82 n GLY 82 N 2.83 1.23 3.61 2.58 0.00 0.41 -4.95 105.19 110.90 3d82 n GLY 82 Ca 0.12 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.72 3d82 n GLY 82 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3d82 s VAL 83 N -3.74 4.66 0.31 1.61 1.01 -0.85 -4.88 120.40 118.51 3d82 s VAL 83 Ca 0.00 1.20 -0.29 0.00 0.00 0.00 0.00 61.98 62.89 3d82 s VAL 83 Cb 0.00 -4.27 -0.10 0.00 0.00 0.00 0.00 36.38 32.01 3d82 s VAL 83 CO 0.00 -0.43 1.40 -0.70 0.00 0.00 0.00 175.10 175.36 3d82 s GLU 84 N 3.29 4.27 0.15 2.72 2.12 -1.26 -4.66 118.70 125.32 3d82 s GLU 84 Ca 0.36 2.32 -0.19 0.00 0.36 0.00 0.00 54.97 57.82 3d82 s GLU 84 Cb -0.13 -3.06 0.05 0.00 0.26 0.00 0.00 34.13 31.25 3d82 s GLU 84 CO 0.16 -0.35 0.51 -3.38 -0.54 0.00 0.00 175.26 171.66 3d82 s HIS 85 N -0.69 -0.35 -0.30 5.30 -3.43 -0.09 -4.46 115.29 111.26 3d82 s HIS 85 Ca 0.54 0.08 -0.03 0.00 -0.80 0.00 0.00 55.06 54.85 3d82 s HIS 85 Cb -0.42 0.42 0.11 0.00 -1.43 0.00 0.00 32.58 31.25 3d82 s HIS 85 CO 0.51 -0.80 0.15 0.21 -2.00 0.00 0.00 174.74 172.82 3d82 s LYS 86 N -3.79 0.25 1.26 -0.38 2.20 -0.36 -1.93 119.74 116.99 3d82 s LYS 86 Ca 0.03 -0.62 -0.19 0.00 -0.36 0.00 0.00 55.97 54.82 3d82 s LYS 86 Cb 0.00 -1.15 0.31 0.00 -1.51 0.00 0.00 37.83 35.48 3d82 s LYS 86 CO -0.11 -1.05 1.03 -2.14 -0.36 0.00 0.00 175.35 172.72 3d82 s PRO 87 N 1.97 -1.68 -0.30 4.03 0.02 -1.26 -1.40 135.00 136.38 3d82 s PRO 87 Ca 0.10 0.19 -0.17 0.00 0.02 0.00 0.00 61.00 61.14 3d82 s PRO 87 Cb -0.17 -1.52 0.18 0.00 0.02 0.00 0.00 34.50 33.01 3d82 s PRO 87 CO -0.31 -4.07 1.14 0.00 -0.33 0.00 0.00 177.00 173.43 3d82 s ALA 89 N -2.66 -2.95 0.14 -1.55 0.00 -0.50 -1.79 121.76 112.45 3d82 s ALA 89 Ca 0.69 1.93 -0.15 0.00 0.00 0.00 0.00 51.96 54.43 3d82 s ALA 89 Cb -0.14 -2.15 0.01 0.00 0.00 0.00 0.00 23.12 20.85 3d82 s ALA 89 CO 0.58 -0.90 1.73 0.87 0.00 0.00 0.00 175.76 178.04 3d82 h LYS 90 N 7.08 0.63 -5.49 0.00 6.56 -1.86 0.44 116.57 123.93 3d82 h LYS 90 Ca -0.16 -0.09 -0.64 0.00 -1.06 0.00 0.00 60.65 58.70 3d82 h LYS 90 Cb 1.13 -0.11 -0.13 0.00 -0.57 0.00 0.00 32.23 32.54 3d82 h LYS 90 CO 0.09 0.54 -0.57 -1.21 -2.06 0.00 0.00 179.45 176.23 3d82 s GLU 91 N -5.72 2.02 0.20 3.15 2.02 -1.26 -4.63 118.70 114.48 3d82 s GLU 91 Ca -0.13 -2.19 -0.33 0.00 0.02 0.00 0.00 54.97 52.34 3d82 s GLU 91 Cb 0.11 -1.56 -0.13 0.00 0.10 0.00 0.00 34.13 32.65 3d82 s GLU 91 CO 0.75 -0.16 1.66 -1.91 0.02 0.00 0.00 175.26 175.63 3d82 n GLU 92 N -1.04 2.54 -4.73 1.61 2.13 -1.26 -4.66 120.64 115.23 3d82 n GLU 92 Ca -0.09 0.92 -0.26 0.00 0.66 0.00 0.00 57.16 58.39 3d82 n GLU 92 Cb 0.67 -2.73 -0.16 0.00 0.27 0.00 0.00 31.44 29.49 3d82 n GLU 92 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3d82 s LYS 94 N 0.37 3.71 0.00 0.00 1.02 0.00 -1.28 119.74 123.56 3d82 s LYS 94 Ca -0.10 -0.48 0.00 0.00 0.02 0.00 0.00 55.97 55.40 3d82 s LYS 94 Cb -0.14 -3.67 0.00 0.00 -0.52 0.00 0.00 37.83 33.50 3d82 s LYS 94 CO 0.04 -0.29 0.00 0.44 -0.92 0.00 0.00 175.35 174.61 3d82 n ILE 95 N 5.05 0.00 -3.63 2.17 -5.35 -0.21 -2.01 119.36 115.39 3d82 n ILE 95 Ca -0.14 0.00 -0.08 0.00 -0.27 0.00 0.00 62.75 62.26 3d82 n ILE 95 Cb 0.51 0.00 -0.07 0.00 -1.74 0.00 0.00 39.64 38.34 3d82 n ILE 95 CO 0.00 0.00 0.00 -0.63 -1.76 0.00 0.00 176.55 174.16 3d82 s ILE 97 N 1.46 0.00 -0.09 7.28 1.01 0.53 -1.16 121.20 130.23 3d82 s ILE 97 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 60.65 60.66 3d82 s ILE 97 Cb 0.00 -1.00 0.02 0.00 0.01 0.00 0.00 42.46 41.49 3d82 s ILE 97 CO 0.00 0.00 -0.09 -0.63 0.00 0.00 0.00 174.94 174.22 3d82 s ILE 98 N -0.06 1.04 0.17 2.92 1.01 -1.10 -0.24 121.20 124.95 3d82 s ILE 98 Ca 0.03 -0.36 -0.24 0.00 0.00 0.00 0.00 60.65 60.09 3d82 s ILE 98 Cb -0.04 -1.02 0.06 0.00 0.01 0.00 0.00 42.46 41.47 3d82 s ILE 98 CO -0.07 0.35 0.75 -1.83 0.00 0.00 0.00 174.94 174.15 3d82 s GLU 99 N 1.23 1.35 0.77 2.79 -1.05 -1.02 -2.75 118.70 120.03 3d82 s GLU 99 Ca -0.04 -0.64 -0.13 0.00 -0.15 0.00 0.00 54.97 54.01 3d82 s GLU 99 Cb -0.14 0.53 0.06 0.00 -0.44 0.00 0.00 34.13 34.14 3d82 s GLU 99 CO -0.03 -0.61 1.17 -2.14 0.95 0.00 0.00 175.26 174.61 3d82 s PRO 100 N -3.61 1.96 0.00 -4.83 0.02 -1.26 -1.21 135.00 126.07 3d82 s PRO 100 Ca 0.07 1.61 0.12 0.00 0.02 0.00 0.00 61.00 62.83 3d82 s PRO 100 Cb -0.03 -1.83 0.74 0.00 0.02 0.00 0.00 34.50 33.41 3d82 s PRO 100 CO -0.03 -1.94 1.17 2.89 -0.33 0.00 0.00 177.00 178.76