#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 2.64 0.00 1.69 -4.23 -1.26 -5.15 115.64 109.33 3d82 s THR 3 Ca 0.00 -1.00 0.00 0.00 -1.18 0.00 0.00 61.69 59.51 3d82 s THR 3 Cb 0.00 -2.65 0.00 0.00 1.34 0.00 0.00 72.50 71.19 3d82 s THR 3 CO 0.00 0.00 0.00 0.29 -0.54 0.00 0.00 174.62 174.37 3d82 n LYS 4 N -2.02 1.71 -2.55 3.99 4.01 -1.26 -5.08 118.16 116.96 3d82 n LYS 4 Ca 0.11 0.00 -0.43 0.00 -0.51 0.00 0.00 58.31 57.49 3d82 n LYS 4 Cb 0.60 0.00 -0.02 0.00 -0.51 0.00 0.00 35.03 35.10 3d82 n LYS 4 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 3d82 s VAL 5 N 3.08 4.48 -0.29 -0.18 1.01 -1.26 -5.00 120.40 122.23 3d82 s VAL 5 Ca 0.00 1.78 -0.08 0.00 0.00 0.00 0.00 61.98 63.68 3d82 s VAL 5 Cb 0.00 -4.14 0.00 0.00 0.00 0.00 0.00 36.38 32.24 3d82 s VAL 5 CO 0.00 -0.05 0.10 -0.63 0.00 0.00 0.00 175.10 174.51 3d82 s ILE 6 N 2.53 4.16 -0.28 2.22 1.01 -1.26 -5.07 121.20 124.52 3d82 s ILE 6 Ca 0.52 -0.56 -0.11 0.00 0.00 0.00 0.00 60.65 60.50 3d82 s ILE 6 Cb -0.21 -3.11 -0.04 0.00 0.01 0.00 0.00 42.46 39.11 3d82 s ILE 6 CO 0.17 0.11 0.18 0.21 0.00 0.00 0.00 174.94 175.61 3d82 s ASN 7 N 1.54 5.89 0.14 3.58 3.84 -1.26 -5.00 114.94 123.67 3d82 s ASN 7 Ca 0.04 -0.07 -0.18 0.00 0.21 0.00 0.00 52.86 52.86 3d82 s ASN 7 Cb -0.17 -2.09 -0.02 0.00 -0.55 0.00 0.00 41.25 38.42 3d82 s ASN 7 CO 0.03 -0.06 1.80 -0.26 -2.79 0.00 0.00 177.10 175.82 3d82 h PHE 8 N 8.36 0.40 -0.61 0.43 0.04 -1.99 -1.70 116.94 121.86 3d82 h PHE 8 Ca -0.35 0.01 0.04 0.00 2.80 0.00 0.00 57.97 60.46 3d82 h PHE 8 Cb 1.19 -0.13 -0.04 0.00 2.20 0.00 0.00 35.95 39.16 3d82 h PHE 8 CO 0.74 0.25 0.36 -0.97 -0.60 0.00 0.00 178.31 178.09 3d82 h ASN 9 N 0.42 0.57 -0.47 2.17 -0.73 -1.99 0.16 115.58 115.71 3d82 h ASN 9 Ca 0.11 0.01 -0.01 0.00 1.87 0.00 0.00 56.30 58.29 3d82 h ASN 9 Cb -0.05 -0.11 -0.02 0.00 0.27 0.00 0.00 38.32 38.41 3d82 h ASN 9 CO -0.02 0.39 0.27 -0.78 -0.37 0.00 0.00 177.43 176.91 3d82 h ASP 10 N 0.70 0.59 -0.51 1.15 3.58 -1.93 -2.31 116.42 117.69 3d82 h ASP 10 Ca 0.26 -0.08 -0.05 0.00 0.42 0.00 0.00 57.03 57.58 3d82 h ASP 10 Cb 0.07 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 40.95 3d82 h ASP 10 CO -0.13 0.50 0.14 0.11 -2.88 0.00 0.00 179.24 176.99 3d82 h LYS 11 N 0.63 0.81 -0.10 0.28 1.79 -0.64 -2.72 116.57 116.62 3d82 h LYS 11 Ca 0.17 -0.19 -0.01 0.00 -2.18 0.00 0.00 60.65 58.44 3d82 h LYS 11 Cb 0.04 -0.11 -0.01 0.00 -1.58 0.00 0.00 32.23 30.57 3d82 h LYS 11 CO -0.03 0.77 0.02 0.74 -1.08 0.00 0.00 179.45 179.87 3d82 h PHE 12 N 0.71 0.13 0.00 -1.35 0.04 -0.87 -2.58 116.94 113.02 3d82 h PHE 12 Ca 0.16 -0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.93 3d82 h PHE 12 Cb 0.31 -0.04 -0.00 0.00 2.20 0.00 0.00 35.95 38.41 3d82 h PHE 12 CO 0.02 0.13 -0.02 0.66 -0.60 0.00 0.00 178.31 178.50 3d82 h SER 13 N 0.14 0.00 1.09 2.17 4.64 -1.08 -3.12 113.55 117.38 3d82 h SER 13 Ca 0.04 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 3d82 h SER 13 Cb 0.07 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.16 3d82 h SER 13 CO -0.00 0.02 0.00 -0.07 -0.87 0.00 0.00 176.83 175.91 3d82 h LEU 14 N 0.00 0.00 -7.68 5.97 3.38 -1.46 -3.45 115.31 112.06 3d82 h LEU 14 Ca -0.00 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.81 3d82 h LEU 14 Cb 0.48 0.00 -0.23 0.00 0.09 0.00 0.00 40.66 41.00 3d82 h LEU 14 CO 0.00 0.00 -0.52 0.72 0.09 0.00 0.00 178.44 178.73 3d82 s PHE 15 N -3.25 -0.04 -0.33 1.13 -0.71 -1.18 -5.03 117.98 108.57 3d82 s PHE 15 Ca 0.07 0.08 0.08 0.00 -1.04 0.00 0.00 56.93 56.12 3d82 s PHE 15 Cb 0.10 -0.01 -0.10 0.00 -1.21 0.00 0.00 43.02 41.80 3d82 s PHE 15 CO 0.49 -0.20 0.33 0.09 -1.34 0.00 0.00 175.22 174.59 3d82 n ASN 16 N 2.11 0.87 -4.77 1.98 3.02 -1.26 -4.94 115.26 112.27 3d82 n ASN 16 Ca -0.18 -0.57 -0.41 0.00 -0.03 0.00 0.00 54.58 53.38 3d82 n ASN 16 Cb 0.57 1.07 -0.01 0.00 -0.61 0.00 0.00 39.78 40.80 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 -1.94 4.16 0.31 3.52 2.00 -1.26 -5.03 119.66 121.42 3d82 s GLN 17 Ca 0.02 2.50 0.03 0.00 -2.00 0.00 0.00 55.36 55.91 3d82 s GLN 17 Cb 0.06 -3.01 -0.03 0.00 0.80 0.00 0.00 33.01 30.84 3d82 s GLN 17 CO 0.35 -0.50 0.46 -1.01 -0.50 0.00 0.00 175.29 174.09 3d82 s HIS 18 N -0.75 3.39 -1.18 1.67 3.76 -1.26 -4.47 115.29 116.45 3d82 s HIS 18 Ca 0.55 0.08 0.00 0.00 -0.15 0.00 0.00 55.06 55.55 3d82 s HIS 18 Cb -0.45 -1.80 0.00 0.00 1.11 0.00 0.00 32.58 31.44 3d82 s HIS 18 CO 0.56 0.20 0.00 0.91 -0.85 0.00 0.00 174.74 175.56 3d82 n TRP 19 N -1.62 -1.06 -3.66 1.40 7.02 -0.26 -4.91 117.44 114.35 3d82 n TRP 19 Ca -0.05 0.00 -0.29 0.00 -1.02 0.00 0.00 57.50 56.14 3d82 n TRP 19 Cb 0.57 -2.72 -0.12 0.00 -2.42 0.00 0.00 31.31 26.62 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 -2.05 3.38 0.30 -0.99 0.01 -1.26 -5.08 113.70 108.01 3d82 s SER 20 Ca 0.00 -2.86 -0.30 0.00 1.31 0.00 0.00 55.95 54.10 3d82 s SER 20 Cb 0.00 -0.97 -0.11 0.00 0.21 0.00 0.00 66.02 65.14 3d82 s SER 20 CO 0.00 -0.22 1.60 -2.65 0.41 0.00 0.00 173.24 172.38 3d82 n PRO 21 N 3.22 2.74 -3.69 12.44 -0.02 -1.26 -4.83 135.00 143.60 3d82 n PRO 21 Ca 0.14 0.97 -0.38 0.00 -2.02 0.00 0.00 63.50 62.22 3d82 n PRO 21 Cb 0.37 -2.76 -0.12 0.00 -0.02 0.00 0.00 33.50 30.97 3d82 n PRO 21 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 3d82 s ARG 22 N -0.61 3.54 -0.12 -0.52 1.81 0.38 -4.91 118.95 118.52 3d82 s ARG 22 Ca 0.63 -0.57 -0.29 0.00 -1.72 0.00 0.00 55.73 53.78 3d82 s ARG 22 Cb -0.49 -3.48 -0.03 0.00 -0.45 0.00 0.00 34.95 30.51 3d82 s ARG 22 CO 0.49 -0.29 1.38 0.08 -0.68 0.00 0.00 175.30 176.28 3d82 s VAL 23 N 1.63 4.05 -0.04 3.52 1.01 -1.26 -0.85 120.40 128.46 3d82 s VAL 23 Ca 0.06 1.29 0.14 0.00 0.00 0.00 0.00 61.98 63.46 3d82 s VAL 23 Cb -0.16 -3.83 -0.21 0.00 0.00 0.00 0.00 36.38 32.18 3d82 s VAL 23 CO 0.06 -0.10 0.26 2.30 0.00 0.00 0.00 175.10 177.61 3d82 n ILE 24 N 5.34 0.18 -3.61 2.22 -5.35 0.12 -4.97 119.36 113.30 3d82 n ILE 24 Ca 0.15 -0.37 -0.11 0.00 -0.27 0.00 0.00 62.75 62.15 3d82 n ILE 24 Cb 0.44 0.01 -0.04 0.00 -1.74 0.00 0.00 39.64 38.32 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 -2.85 -1.09 0.25 -1.28 0.00 -1.20 -4.95 121.76 110.63 3d82 s ALA 25 Ca -0.05 0.03 0.03 0.00 0.00 0.00 0.00 51.96 51.97 3d82 s ALA 25 Cb 0.08 0.78 -0.01 0.00 0.00 0.00 0.00 23.12 23.97 3d82 s ALA 25 CO 0.58 -0.72 0.11 0.39 0.00 0.00 0.00 175.76 176.12 3d82 n GLU 26 N -0.29 0.64 0.00 0.00 1.02 -1.26 -1.07 120.64 119.68 3d82 n GLU 26 Ca -0.15 -2.16 0.00 0.00 -0.02 0.00 0.00 57.16 54.83 3d82 n GLU 26 Cb 0.64 1.26 0.00 0.00 -0.02 0.00 0.00 31.44 33.32 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 -1.79 0.00 -1.83 1.62 3.02 -1.26 -4.99 115.26 110.03 3d82 n ASN 28 Ca -0.02 0.00 -0.06 0.00 -0.03 0.00 0.00 54.58 54.47 3d82 n ASN 28 Cb 0.39 0.00 0.28 0.00 -0.61 0.00 0.00 39.78 39.84 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 4.42 -4.64 6.41 5.75 -1.26 -4.95 116.55 122.29 3d82 n ASP 29 Ca 0.00 -3.30 -0.26 0.00 -0.01 0.00 0.00 54.79 51.22 3d82 n ASP 29 Cb 0.00 -0.72 -0.08 0.00 -1.03 0.00 0.00 41.12 39.28 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 -3.04 2.77 -0.02 2.11 1.51 -1.26 -0.50 117.35 118.93 3d82 s TYR 30 Ca 0.53 -0.17 0.05 0.00 -1.01 0.00 0.00 57.07 56.47 3d82 s TYR 30 Cb 0.43 -1.33 -0.01 0.00 -0.11 0.00 0.00 41.96 40.94 3d82 s TYR 30 CO 0.11 0.53 -0.18 -0.65 -1.11 0.00 0.00 175.55 174.26 3d82 s GLN 31 N -3.00 1.51 -0.23 -0.62 -0.21 -0.49 -4.35 119.66 112.27 3d82 s GLN 31 Ca 0.27 -0.63 -0.09 0.00 0.02 0.00 0.00 55.36 54.93 3d82 s GLN 31 Cb -0.09 -1.43 -0.04 0.00 1.00 0.00 0.00 33.01 32.45 3d82 s GLN 31 CO 0.18 0.36 0.12 -0.06 -2.12 0.00 0.00 175.29 173.76 3d82 s PHE 32 N -0.33 3.23 -0.05 0.91 0.40 -0.23 -2.75 117.98 119.16 3d82 s PHE 32 Ca 0.05 0.03 0.02 0.00 -0.60 0.00 0.00 56.93 56.43 3d82 s PHE 32 Cb -0.08 -2.23 0.01 0.00 0.51 0.00 0.00 43.02 41.23 3d82 s PHE 32 CO -0.00 -0.04 -0.11 0.15 0.70 0.00 0.00 175.22 175.92 3d82 s LYS 33 N 1.12 1.45 -0.05 0.44 1.02 0.33 -0.70 119.74 123.34 3d82 s LYS 33 Ca 0.06 -0.35 -0.11 0.00 0.02 0.00 0.00 55.97 55.58 3d82 s LYS 33 Cb -0.14 -1.24 -0.05 0.00 -0.52 0.00 0.00 37.83 35.88 3d82 s LYS 33 CO 0.04 0.03 0.29 -0.51 -0.92 0.00 0.00 175.35 174.29 3d82 s LEU 34 N 0.60 4.44 0.01 3.17 1.43 -0.03 -0.19 118.68 128.10 3d82 s LEU 34 Ca -0.12 0.75 -0.02 0.00 -1.03 0.00 0.00 54.13 53.71 3d82 s LEU 34 Cb -0.14 -2.36 -0.01 0.00 0.03 0.00 0.00 46.19 43.71 3d82 s LEU 34 CO 0.03 0.36 0.02 -0.69 0.23 0.00 0.00 176.35 176.29 3d82 s VAL 35 N -1.03 0.08 -0.16 -1.59 1.01 -0.20 -0.47 120.40 118.03 3d82 s VAL 35 Ca 0.20 -0.63 -0.02 0.00 0.00 0.00 0.00 61.98 61.53 3d82 s VAL 35 Cb -0.15 -0.24 -0.01 0.00 0.00 0.00 0.00 36.38 35.98 3d82 s VAL 35 CO 0.09 -0.34 -0.09 -0.54 0.00 0.00 0.00 175.10 174.22 3d82 s LYS 36 N -1.05 3.42 0.11 2.72 1.02 -1.26 -0.92 119.74 123.78 3d82 s LYS 36 Ca -0.11 -0.64 0.05 0.00 0.02 0.00 0.00 55.97 55.28 3d82 s LYS 36 Cb -0.07 -2.79 -0.04 0.00 -0.52 0.00 0.00 37.83 34.41 3d82 s LYS 36 CO -0.00 0.08 -0.12 0.14 -0.92 0.00 0.00 175.35 174.52 3d82 s VAL 37 N 0.72 1.17 -0.28 3.17 -7.23 0.04 -1.10 120.40 116.89 3d82 s VAL 37 Ca -0.04 -1.68 -0.23 0.00 -1.81 0.00 0.00 61.98 58.23 3d82 s VAL 37 Cb -0.15 -1.45 0.10 0.00 0.56 0.00 0.00 36.38 35.44 3d82 s VAL 37 CO 0.02 -0.47 0.87 -0.70 -0.31 0.00 0.00 175.10 174.51 3d82 s GLU 38 N -2.70 0.63 1.08 4.82 2.12 -1.26 -0.72 118.70 122.67 3d82 s GLU 38 Ca 0.07 0.83 0.00 0.00 0.36 0.00 0.00 54.97 56.23 3d82 s GLU 38 Cb -0.04 0.26 0.00 0.00 0.26 0.00 0.00 34.13 34.61 3d82 s GLU 38 CO 0.02 -0.09 0.00 0.41 -0.54 0.00 0.00 175.26 175.06 3d82 n GLY 39 N 2.86 -1.86 3.89 -1.50 0.00 0.58 -4.85 105.19 104.31 3d82 n GLY 39 Ca -0.15 -1.53 -0.33 0.00 0.00 0.00 0.00 46.02 44.02 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 3.61 0.00 1.61 2.02 -1.26 -1.68 118.70 122.99 3d82 s GLU 40 Ca 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 54.97 54.90 3d82 s GLU 40 Cb 0.00 -2.96 0.00 0.00 0.10 0.00 0.00 34.13 31.27 3d82 s GLU 40 CO 0.00 0.55 0.00 0.34 0.02 0.00 0.00 175.26 176.17 3d82 n PHE 41 N 0.53 0.00 -4.42 1.61 7.35 -0.24 -5.03 117.46 117.26 3d82 n PHE 41 Ca -0.06 0.00 -0.23 0.00 -0.76 0.00 0.00 57.45 56.40 3d82 n PHE 41 Cb 0.52 0.00 -0.10 0.00 0.35 0.00 0.00 39.48 40.25 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 1.31 2.19 0.05 -2.13 -7.23 -1.26 -4.94 120.40 108.39 3d82 s VAL 42 Ca 0.00 -2.25 -0.31 0.00 -1.81 0.00 0.00 61.98 57.61 3d82 s VAL 42 Cb 0.00 -2.16 -0.07 0.00 0.56 0.00 0.00 36.38 34.72 3d82 s VAL 42 CO 0.00 -0.40 1.40 0.26 -0.31 0.00 0.00 175.10 176.04 3d82 s TRP 43 N -2.46 3.02 0.31 2.82 0.52 -1.26 -4.39 118.94 117.50 3d82 s TRP 43 Ca 0.25 0.88 -0.19 0.00 0.02 0.00 0.00 56.10 57.05 3d82 s TRP 43 Cb -0.04 -3.67 0.03 0.00 -1.15 0.00 0.00 33.47 28.64 3d82 s TRP 43 CO 0.11 -2.42 0.74 -3.38 0.02 0.00 0.00 176.95 172.02 3d82 s HIS 44 N 1.82 -0.09 0.09 -1.98 -3.43 -0.74 -4.94 115.29 106.00 3d82 s HIS 44 Ca 0.64 -0.43 -0.02 0.00 -0.80 0.00 0.00 55.06 54.46 3d82 s HIS 44 Cb -0.34 0.74 -0.04 0.00 -1.43 0.00 0.00 32.58 31.52 3d82 s HIS 44 CO 0.28 -1.34 0.02 -1.83 -2.00 0.00 0.00 174.74 169.88 3d82 s GLU 45 N -3.45 0.77 -0.33 -0.38 -1.05 -1.26 -0.79 118.70 112.20 3d82 s GLU 45 Ca 0.12 -1.30 0.03 0.00 -0.15 0.00 0.00 54.97 53.68 3d82 s GLU 45 Cb -0.06 0.23 0.09 0.00 -0.44 0.00 0.00 34.13 33.96 3d82 s GLU 45 CO 0.08 -0.19 0.03 -1.01 0.95 0.00 0.00 175.26 175.12 3d82 s HIS 46 N -3.97 3.67 0.37 4.83 3.76 -1.26 -4.99 115.29 117.69 3d82 s HIS 46 Ca 0.14 -2.85 0.07 0.00 -0.15 0.00 0.00 55.06 52.27 3d82 s HIS 46 Cb 0.08 -2.76 0.71 0.00 1.11 0.00 0.00 32.58 31.71 3d82 s HIS 46 CO -0.05 -0.94 1.91 0.00 -0.85 0.00 0.00 174.74 174.82 3d82 h ALA 47 N 7.66 1.46 -0.05 -1.40 0.00 -1.93 -0.20 119.26 124.81 3d82 h ALA 47 Ca -0.07 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.65 3d82 h ALA 47 Cb 1.03 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.69 3d82 h ALA 47 CO 0.52 0.38 0.00 -0.25 0.00 0.00 0.00 179.25 179.90 3d82 n ASP 48 N -4.30 2.59 -3.70 0.00 8.00 -1.26 -3.99 116.55 113.89 3d82 n ASP 48 Ca 0.01 -1.78 -0.14 0.00 0.71 0.00 0.00 54.79 53.58 3d82 n ASP 48 Cb 0.23 -0.02 -0.08 0.00 -0.02 0.00 0.00 41.12 41.23 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 -1.51 0.04 0.63 -3.53 -1.32 -1.24 -5.04 115.64 103.66 3d82 s THR 49 Ca 0.22 -0.36 -0.16 0.00 -1.21 0.00 0.00 61.69 60.19 3d82 s THR 49 Cb 0.16 -0.70 -0.02 0.00 -1.51 0.00 0.00 72.50 70.43 3d82 s THR 49 CO 0.23 -0.20 1.09 -1.81 -2.21 0.00 0.00 174.62 171.73 3d82 s ASP 50 N -1.27 5.39 -0.03 8.08 1.01 -1.26 -3.96 116.67 124.62 3d82 s ASP 50 Ca -0.13 1.95 0.01 0.00 0.71 0.00 0.00 52.55 55.10 3d82 s ASP 50 Cb -0.04 -2.55 0.02 0.00 1.01 0.00 0.00 42.92 41.36 3d82 s ASP 50 CO 0.05 -1.44 -0.05 -0.70 0.21 0.00 0.00 175.17 173.24 3d82 s GLU 51 N -4.02 0.80 -0.16 8.23 2.12 -0.57 -4.76 118.70 120.34 3d82 s GLU 51 Ca 0.66 -0.16 -0.05 0.00 0.36 0.00 0.00 54.97 55.79 3d82 s GLU 51 Cb -0.19 -0.79 -0.03 0.00 0.26 0.00 0.00 34.13 33.38 3d82 s GLU 51 CO 0.39 -0.02 0.01 0.08 -0.54 0.00 0.00 175.26 175.18 3d82 s VAL 52 N 0.63 4.30 -0.14 3.70 1.01 -0.88 0.71 120.40 129.72 3d82 s VAL 52 Ca -0.09 -0.22 -0.03 0.00 0.00 0.00 0.00 61.98 61.65 3d82 s VAL 52 Cb -0.12 -2.90 -0.03 0.00 0.00 0.00 0.00 36.38 33.33 3d82 s VAL 52 CO 0.00 0.49 -0.03 -0.36 0.00 0.00 0.00 175.10 175.20 3d82 s PHE 53 N 0.23 3.04 -0.14 5.22 0.40 -0.46 -2.09 117.98 124.17 3d82 s PHE 53 Ca 0.00 -0.21 0.00 0.00 -0.60 0.00 0.00 56.93 56.12 3d82 s PHE 53 Cb -0.13 -1.93 0.02 0.00 0.51 0.00 0.00 43.02 41.49 3d82 s PHE 53 CO 0.02 0.04 -0.13 0.42 0.70 0.00 0.00 175.22 176.27 3d82 s ILE 54 N 0.17 1.48 0.66 0.64 1.01 -1.26 -1.31 121.20 122.59 3d82 s ILE 54 Ca -0.01 -0.58 -0.07 0.00 0.00 0.00 0.00 60.65 59.99 3d82 s ILE 54 Cb -0.14 -1.40 0.04 0.00 0.01 0.00 0.00 42.46 40.97 3d82 s ILE 54 CO 0.03 0.44 0.98 -0.69 0.00 0.00 0.00 174.94 175.70 3d82 s VAL 55 N 1.47 2.90 0.33 2.92 1.01 -0.61 -4.44 120.40 123.98 3d82 s VAL 55 Ca 0.04 -0.11 -0.29 0.00 0.00 0.00 0.00 61.98 61.62 3d82 s VAL 55 Cb -0.13 -3.21 -0.11 0.00 0.00 0.00 0.00 36.38 32.93 3d82 s VAL 55 CO -0.09 -0.23 1.43 -0.70 0.00 0.00 0.00 175.10 175.51 3d82 s GLU 57 N -5.16 4.22 0.44 2.72 2.12 -0.96 -1.44 118.70 120.65 3d82 s GLU 57 Ca 0.58 2.41 0.00 0.00 0.36 0.00 0.00 54.97 58.31 3d82 s GLU 57 Cb -0.11 -3.04 0.00 0.00 0.26 0.00 0.00 34.13 31.25 3d82 s GLU 57 CO 0.45 -0.41 0.00 0.41 -0.54 0.00 0.00 175.26 175.17 3d82 n GLY 58 N 1.13 -1.83 2.86 -1.50 0.00 -1.26 -0.65 105.19 103.95 3d82 n GLY 58 Ca 0.03 -1.85 -0.24 0.00 0.00 0.00 0.00 46.02 43.96 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 0.68 -0.08 2.61 2.01 -1.26 -2.90 115.64 116.69 3d82 s THR 59 Ca 0.00 -0.11 -0.00 0.00 0.31 0.00 0.00 61.69 61.89 3d82 s THR 59 Cb 0.00 -0.74 -0.03 0.00 0.01 0.00 0.00 72.50 71.74 3d82 s THR 59 CO 0.00 0.29 -0.04 -0.22 -0.69 0.00 0.00 174.62 173.97 3d82 s LEU 60 N 1.53 3.35 -0.05 4.42 2.96 -0.19 -4.45 118.68 126.26 3d82 s LEU 60 Ca -0.00 0.05 0.01 0.00 -0.22 0.00 0.00 54.13 53.97 3d82 s LEU 60 Cb -0.13 -1.75 -0.03 0.00 0.50 0.00 0.00 46.19 44.78 3d82 s LEU 60 CO -0.04 0.37 -0.06 -1.10 -1.32 0.00 0.00 176.35 174.20 3d82 s GLN 61 N -0.84 2.73 -0.20 1.98 -0.21 -1.26 -0.13 119.66 121.72 3d82 s GLN 61 Ca 0.13 -0.58 0.01 0.00 0.02 0.00 0.00 55.36 54.94 3d82 s GLN 61 Cb -0.11 -2.59 0.04 0.00 1.00 0.00 0.00 33.01 31.35 3d82 s GLN 61 CO 0.02 0.65 -0.12 0.42 -2.12 0.00 0.00 175.29 174.14 3d82 s ILE 62 N -0.87 1.77 0.01 1.08 1.01 0.16 -4.35 121.20 120.02 3d82 s ILE 62 Ca 0.14 -1.07 -0.24 0.00 0.00 0.00 0.00 60.65 59.48 3d82 s ILE 62 Cb -0.11 -1.81 -0.05 0.00 0.01 0.00 0.00 42.46 40.50 3d82 s ILE 62 CO 0.03 0.21 0.74 0.00 0.00 0.00 0.00 174.94 175.93 3d82 s ALA 63 N 1.34 3.36 0.31 9.38 0.00 -0.33 -0.72 121.76 135.11 3d82 s ALA 63 Ca -0.01 0.24 0.08 0.00 0.00 0.00 0.00 51.96 52.27 3d82 s ALA 63 Cb -0.16 -2.98 -0.06 0.00 0.00 0.00 0.00 23.12 19.92 3d82 s ALA 63 CO -0.09 0.02 -0.08 -0.06 0.00 0.00 0.00 175.76 175.56 3d82 s PHE 64 N 0.18 2.20 0.42 0.00 0.40 0.08 -1.20 117.98 120.04 3d82 s PHE 64 Ca 0.38 -0.59 0.24 0.00 -0.60 0.00 0.00 56.93 56.36 3d82 s PHE 64 Cb -0.20 -1.25 1.31 0.00 0.51 0.00 0.00 43.02 43.39 3d82 s PHE 64 CO 0.22 0.45 2.04 0.00 0.70 0.00 0.00 175.22 178.62 3d82 h ARG 65 N 2.14 0.00 0.00 0.44 2.47 -1.98 -3.16 114.38 114.29 3d82 h ARG 65 Ca -0.41 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.31 3d82 h ARG 65 Cb 1.24 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.56 3d82 h ARG 65 CO 0.69 0.15 -0.60 -0.40 0.56 0.00 0.00 179.97 180.37 3d82 n ASP 66 N -3.80 0.68 -3.54 7.04 5.75 -1.26 -5.05 116.55 116.37 3d82 n ASP 66 Ca -0.02 -0.69 -0.17 0.00 -0.01 0.00 0.00 54.79 53.90 3d82 n ASP 66 Cb 0.25 1.05 -0.06 0.00 -1.03 0.00 0.00 41.12 41.32 3d82 n ASP 66 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3d82 s GLN 67 N -2.08 1.02 -0.11 0.11 -2.07 -1.19 -5.15 119.66 110.18 3d82 s GLN 67 Ca 0.03 0.34 -0.01 0.00 -1.82 0.00 0.00 55.36 53.90 3d82 s GLN 67 Cb 0.08 0.48 -0.03 0.00 -1.09 0.00 0.00 33.01 32.45 3d82 s GLN 67 CO 0.44 -0.29 -0.05 -0.80 -1.32 0.00 0.00 175.29 173.27 3d82 s ASN 68 N -0.98 4.79 0.03 12.60 0.01 -1.26 -0.74 114.94 129.39 3d82 s ASN 68 Ca -0.10 -0.04 0.07 0.00 -0.71 0.00 0.00 52.86 52.08 3d82 s ASN 68 Cb -0.01 -1.47 -0.03 0.00 0.41 0.00 0.00 41.25 40.15 3d82 s ASN 68 CO 0.09 0.29 -0.17 -0.63 -1.51 0.00 0.00 177.10 175.16 3d82 s ILE 69 N -0.34 2.85 -0.09 0.60 -1.09 0.10 -4.98 121.20 118.26 3d82 s ILE 69 Ca 0.05 -1.14 0.04 0.00 -2.23 0.00 0.00 60.65 57.38 3d82 s ILE 69 Cb -0.12 -2.20 -0.00 0.00 -1.58 0.00 0.00 42.46 38.56 3d82 s ILE 69 CO 0.02 0.35 -0.23 -0.89 -1.23 0.00 0.00 174.94 172.97 3d82 s THR 70 N -0.92 1.93 -0.13 2.92 2.01 -1.26 -0.66 115.64 119.52 3d82 s THR 70 Ca 0.15 -0.96 0.02 0.00 0.31 0.00 0.00 61.69 61.21 3d82 s THR 70 Cb -0.11 -1.67 0.00 0.00 0.01 0.00 0.00 72.50 70.74 3d82 s THR 70 CO 0.05 0.53 -0.21 -0.76 -0.69 0.00 0.00 174.62 173.54 3d82 s LEU 71 N 0.26 2.19 0.51 4.42 1.43 0.81 -5.01 118.68 123.28 3d82 s LEU 71 Ca -0.15 -0.56 0.05 0.00 -1.03 0.00 0.00 54.13 52.45 3d82 s LEU 71 Cb -0.17 -1.46 0.04 0.00 0.03 0.00 0.00 46.19 44.63 3d82 s LEU 71 CO 0.07 0.11 0.70 -1.10 0.23 0.00 0.00 176.35 176.35 3d82 s GLN 72 N 0.67 2.58 0.30 1.70 -1.52 -1.26 -1.02 119.66 121.11 3d82 s GLN 72 Ca -0.10 -1.13 -0.29 0.00 -1.95 0.00 0.00 55.36 51.89 3d82 s GLN 72 Cb -0.16 -2.62 -0.13 0.00 -0.22 0.00 0.00 33.01 29.88 3d82 s GLN 72 CO 0.02 -0.58 1.35 0.00 -0.25 0.00 0.00 175.29 175.82 3d82 n ALA 73 N -2.14 1.33 -1.49 6.09 0.00 -1.14 -1.86 120.51 121.30 3d82 n ALA 73 Ca 0.10 0.38 -0.05 0.00 0.00 0.00 0.00 53.44 53.87 3d82 n ALA 73 Cb 0.60 -2.28 -0.01 0.00 0.00 0.00 0.00 19.45 17.76 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 1.34 0.53 3.49 0.00 0.00 -0.52 -5.02 105.19 105.00 3d82 n GLY 74 Ca 0.07 -0.79 -0.25 0.00 0.00 0.00 0.00 46.02 45.05 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 -3.09 1.90 0.00 1.61 2.02 -0.78 -5.03 118.70 115.33 3d82 s GLU 75 Ca 0.00 -2.15 0.00 0.00 0.02 0.00 0.00 54.97 52.84 3d82 s GLU 75 Cb 0.00 -0.51 0.00 0.00 0.10 0.00 0.00 34.13 33.72 3d82 s GLU 75 CO 0.00 -0.49 0.00 0.98 0.02 0.00 0.00 175.26 175.77 3d82 n TYR 77 N -0.87 0.00 -3.72 1.61 9.36 -0.43 -1.58 117.16 121.53 3d82 n TYR 77 Ca -0.04 0.00 -0.37 0.00 3.32 0.00 0.00 57.90 60.80 3d82 n TYR 77 Cb 0.65 0.00 -0.12 0.00 -0.63 0.00 0.00 39.34 39.23 3d82 n TYR 77 CO 0.00 0.00 0.00 0.08 0.22 0.00 0.00 176.86 177.16 3d82 s VAL 78 N -1.29 4.30 -0.39 2.97 1.01 -1.26 -1.36 120.40 124.38 3d82 s VAL 78 Ca 0.00 -0.41 -0.28 0.00 0.00 0.00 0.00 61.98 61.29 3d82 s VAL 78 Cb 0.00 -3.14 0.02 0.00 0.00 0.00 0.00 36.38 33.27 3d82 s VAL 78 CO 0.00 0.17 1.03 -0.63 0.00 0.00 0.00 175.10 175.68 3d82 s ILE 79 N 1.58 4.44 0.63 2.22 -1.09 0.22 -4.92 121.20 124.29 3d82 s ILE 79 Ca 0.05 1.33 -0.18 0.00 -2.23 0.00 0.00 60.65 59.62 3d82 s ILE 79 Cb -0.16 -4.45 -0.02 0.00 -1.58 0.00 0.00 42.46 36.25 3d82 s ILE 79 CO 0.04 -0.69 1.24 -2.84 -1.23 0.00 0.00 174.94 171.47 3d82 s PRO 80 N 3.84 2.70 0.44 2.79 0.02 -1.26 -1.52 135.00 142.01 3d82 s PRO 80 Ca 0.43 1.91 -0.26 0.00 0.02 0.00 0.00 61.00 63.11 3d82 s PRO 80 Cb -0.10 -1.88 -0.09 0.00 0.02 0.00 0.00 34.50 32.44 3d82 s PRO 80 CO 0.22 -1.44 1.39 0.36 -0.33 0.00 0.00 177.00 177.20 3d82 n LYS 81 N -1.87 2.19 -0.90 5.54 2.85 -1.25 -2.17 118.16 122.55 3d82 n LYS 81 Ca 0.14 0.78 0.00 0.00 -1.05 0.00 0.00 58.31 58.18 3d82 n LYS 81 Cb 0.49 -2.56 0.00 0.00 -0.65 0.00 0.00 35.03 32.31 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 0.64 0.78 3.63 2.58 0.00 -0.09 -4.97 105.19 107.77 3d82 n GLY 82 Ca 0.05 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.67 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 -3.33 5.01 0.19 1.61 1.01 -0.92 -4.90 120.40 119.08 3d82 s VAL 83 Ca 0.00 1.09 -0.30 0.00 0.00 0.00 0.00 61.98 62.77 3d82 s VAL 83 Cb 0.00 -3.91 -0.08 0.00 0.00 0.00 0.00 36.38 32.38 3d82 s VAL 83 CO 0.00 0.06 1.29 -0.70 0.00 0.00 0.00 175.10 175.75 3d82 s GLU 84 N 2.30 4.41 0.13 2.72 2.12 -1.26 -4.60 118.70 124.52 3d82 s GLU 84 Ca 0.26 2.01 -0.15 0.00 0.36 0.00 0.00 54.97 57.44 3d82 s GLU 84 Cb -0.16 -3.21 0.03 0.00 0.26 0.00 0.00 34.13 31.05 3d82 s GLU 84 CO 0.09 -0.23 0.39 -3.38 -0.54 0.00 0.00 175.26 171.60 3d82 s HIS 85 N 0.15 -0.15 -0.31 5.30 -3.43 0.03 -4.40 115.29 112.47 3d82 s HIS 85 Ca 0.56 -0.18 -0.01 0.00 -0.80 0.00 0.00 55.06 54.63 3d82 s HIS 85 Cb -0.35 0.24 0.13 0.00 -1.43 0.00 0.00 32.58 31.16 3d82 s HIS 85 CO 0.37 -0.71 0.23 0.21 -2.00 0.00 0.00 174.74 172.84 3d82 s LYS 86 N -3.82 0.33 1.16 -0.38 2.20 -0.34 -1.80 119.74 117.09 3d82 s LYS 86 Ca 0.04 -0.50 -0.17 0.00 -0.36 0.00 0.00 55.97 54.98 3d82 s LYS 86 Cb 0.02 -0.92 0.27 0.00 -1.51 0.00 0.00 37.83 35.68 3d82 s LYS 86 CO -0.11 -1.07 1.07 -2.14 -0.36 0.00 0.00 175.35 172.75 3d82 s PRO 87 N 2.01 -0.90 -0.29 4.03 0.02 -1.26 -1.19 135.00 137.42 3d82 s PRO 87 Ca 0.11 0.23 -0.16 0.00 0.02 0.00 0.00 61.00 61.20 3d82 s PRO 87 Cb -0.16 -1.61 0.16 0.00 0.02 0.00 0.00 34.50 32.91 3d82 s PRO 87 CO -0.27 -3.56 1.00 0.00 -0.33 0.00 0.00 177.00 173.84 3d82 s ALA 89 N -2.85 -2.48 0.18 -1.55 0.00 -0.68 -1.08 121.76 113.29 3d82 s ALA 89 Ca 0.69 2.12 -0.10 0.00 0.00 0.00 0.00 51.96 54.67 3d82 s ALA 89 Cb -0.15 -1.87 0.07 0.00 0.00 0.00 0.00 23.12 21.18 3d82 s ALA 89 CO 0.58 -0.59 1.66 0.87 0.00 0.00 0.00 175.76 178.28 3d82 h LYS 90 N 6.57 1.05 -5.28 0.00 1.57 -1.86 0.17 116.57 118.79 3d82 h LYS 90 Ca -0.23 -0.30 -0.59 0.00 -1.87 0.00 0.00 60.65 57.66 3d82 h LYS 90 Cb 1.16 -0.11 -0.13 0.00 0.08 0.00 0.00 32.23 33.22 3d82 h LYS 90 CO 0.15 1.00 -0.56 -1.21 -0.57 0.00 0.00 179.45 178.26 3d82 s GLU 91 N -5.15 1.95 0.18 3.15 2.02 -1.26 -4.68 118.70 114.91 3d82 s GLU 91 Ca -0.12 -2.17 -0.33 0.00 0.02 0.00 0.00 54.97 52.37 3d82 s GLU 91 Cb 0.14 -1.19 -0.13 0.00 0.10 0.00 0.00 34.13 33.04 3d82 s GLU 91 CO 0.85 -0.27 1.61 -1.91 0.02 0.00 0.00 175.26 175.55 3d82 n GLU 92 N -0.98 2.29 -4.79 1.61 2.13 -1.26 -4.63 120.64 115.01 3d82 n GLU 92 Ca -0.09 0.83 -0.26 0.00 0.66 0.00 0.00 57.16 58.30 3d82 n GLU 92 Cb 0.66 -2.61 -0.16 0.00 0.27 0.00 0.00 31.44 29.60 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 0.32 3.98 0.00 0.00 1.02 0.18 -0.78 119.74 124.45 3d82 s LYS 94 Ca -0.10 -0.25 0.00 0.00 0.02 0.00 0.00 55.97 55.64 3d82 s LYS 94 Cb -0.14 -3.64 0.00 0.00 -0.52 0.00 0.00 37.83 33.53 3d82 s LYS 94 CO 0.04 -0.17 0.00 0.44 -0.92 0.00 0.00 175.35 174.74 3d82 n ILE 95 N 4.97 0.00 -3.64 2.17 -5.35 -0.10 -2.25 119.36 115.16 3d82 n ILE 95 Ca -0.13 0.00 -0.08 0.00 -0.27 0.00 0.00 62.75 62.27 3d82 n ILE 95 Cb 0.52 0.00 -0.07 0.00 -1.74 0.00 0.00 39.64 38.35 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 1.76 0.00 -0.11 7.28 1.01 0.73 -1.03 121.20 130.83 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 -0.14 -0.63 0.00 0.00 0.00 174.94 174.17 3d82 s ILE 98 N 0.53 1.43 0.15 2.92 1.01 -0.89 -0.51 121.20 125.83 3d82 s ILE 98 Ca -0.00 -0.59 -0.25 0.00 0.00 0.00 0.00 60.65 59.81 3d82 s ILE 98 Cb -0.05 -1.32 0.06 0.00 0.01 0.00 0.00 42.46 41.16 3d82 s ILE 98 CO -0.09 0.43 0.88 -1.83 0.00 0.00 0.00 174.94 174.33 3d82 s GLU 99 N 1.07 1.24 0.63 2.79 -1.05 -1.11 -2.06 118.70 120.21 3d82 s GLU 99 Ca -0.05 -0.64 -0.17 0.00 -0.15 0.00 0.00 54.97 53.95 3d82 s GLU 99 Cb -0.15 0.45 -0.01 0.00 -0.44 0.00 0.00 34.13 33.98 3d82 s GLU 99 CO -0.03 -0.56 1.18 -2.14 0.95 0.00 0.00 175.26 174.66 3d82 s PRO 100 N -3.41 2.78 0.00 -4.83 0.02 -1.26 -1.40 135.00 126.91 3d82 s PRO 100 Ca 0.10 1.72 0.20 0.00 0.02 0.00 0.00 61.00 63.04 3d82 s PRO 100 Cb -0.02 -1.92 1.22 0.00 0.02 0.00 0.00 34.50 33.80 3d82 s PRO 100 CO -0.00 -1.33 1.60 -2.13 -0.33 0.00 0.00 177.00 174.82