#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d82 n GLN 2 N 0.00 0.00 0.26 1.61 -0.06 -1.26 -4.06 117.38 113.87 3d82 n GLN 2 Ca 0.00 0.00 0.11 0.00 -2.00 0.00 0.00 57.00 55.11 3d82 n GLN 2 Cb 0.00 -0.28 0.69 0.00 -4.06 0.00 0.00 30.24 26.59 3d82 n GLN 2 CO 0.00 0.00 0.00 1.15 -0.20 0.00 0.00 177.06 178.01 3d82 h THR 3 N 0.00 0.71 -0.03 1.69 2.02 -2.09 -1.22 112.91 113.99 3d82 h THR 3 Ca 0.00 -0.48 0.00 0.00 0.77 0.00 0.00 66.41 66.70 3d82 h THR 3 Cb 0.00 1.29 0.00 0.00 -1.74 0.00 0.00 68.15 67.70 3d82 h THR 3 CO 0.00 0.12 0.00 0.29 0.37 0.00 0.00 175.52 176.30 3d82 n LYS 4 N -3.85 1.35 -2.42 6.66 4.76 -1.26 -4.85 118.16 118.54 3d82 n LYS 4 Ca -0.02 -0.51 -0.42 0.00 -2.87 0.00 0.00 58.31 54.48 3d82 n LYS 4 Cb 0.22 -1.44 -0.03 0.00 -1.84 0.00 0.00 35.03 31.94 3d82 n LYS 4 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 3d82 s VAL 5 N -1.96 4.10 -0.21 -0.18 1.01 -0.46 -5.02 120.40 117.68 3d82 s VAL 5 Ca 0.39 1.48 -0.05 0.00 0.00 0.00 0.00 61.98 63.80 3d82 s VAL 5 Cb 0.19 -3.95 -0.02 0.00 0.00 0.00 0.00 36.38 32.60 3d82 s VAL 5 CO 0.31 0.06 -0.01 -0.63 0.00 0.00 0.00 175.10 174.83 3d82 s ILE 6 N 1.61 3.79 -0.30 2.22 1.01 -1.26 -5.07 121.20 123.20 3d82 s ILE 6 Ca 0.58 -0.36 -0.10 0.00 0.00 0.00 0.00 60.65 60.77 3d82 s ILE 6 Cb -0.28 -2.72 -0.02 0.00 0.01 0.00 0.00 42.46 39.45 3d82 s ILE 6 CO 0.26 0.42 0.16 0.21 0.00 0.00 0.00 174.94 175.99 3d82 s ASN 7 N 1.15 5.65 0.11 3.58 3.84 -1.26 -5.01 114.94 122.99 3d82 s ASN 7 Ca 0.02 -0.33 -0.21 0.00 0.21 0.00 0.00 52.86 52.55 3d82 s ASN 7 Cb -0.14 -2.03 -0.11 0.00 -0.55 0.00 0.00 41.25 38.42 3d82 s ASN 7 CO 0.01 -0.14 1.74 -0.26 -2.79 0.00 0.00 177.10 175.67 3d82 h PHE 8 N 8.36 0.06 -0.61 0.43 0.04 -1.99 -1.47 116.94 121.76 3d82 h PHE 8 Ca -0.34 0.00 0.07 0.00 2.80 0.00 0.00 57.97 60.51 3d82 h PHE 8 Cb 1.16 -0.01 -0.06 0.00 2.20 0.00 0.00 35.95 39.24 3d82 h PHE 8 CO 0.68 0.03 0.29 -0.97 -0.60 0.00 0.00 178.31 177.74 3d82 h ASN 9 N 0.08 0.38 -0.69 2.17 -1.24 -1.99 -0.48 115.58 113.81 3d82 h ASN 9 Ca 0.04 0.05 -0.07 0.00 0.71 0.00 0.00 56.30 57.03 3d82 h ASN 9 Cb 0.02 -0.02 -0.03 0.00 0.73 0.00 0.00 38.32 39.03 3d82 h ASN 9 CO -0.04 0.24 0.16 0.44 -1.29 0.00 0.00 177.43 176.95 3d82 h ASP 10 N 0.53 1.05 -0.49 1.15 3.32 -1.94 -2.25 116.42 117.79 3d82 h ASP 10 Ca 0.29 -0.24 -0.11 0.00 0.02 0.00 0.00 57.03 56.99 3d82 h ASP 10 Cb 0.26 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.51 3d82 h ASP 10 CO -0.23 1.02 -0.12 0.11 -1.72 0.00 0.00 179.24 178.30 3d82 h LYS 11 N 1.04 0.98 -0.49 3.56 1.79 -0.63 -3.04 116.57 119.78 3d82 h LYS 11 Ca 0.22 -0.36 -0.06 0.00 -2.18 0.00 0.00 60.65 58.27 3d82 h LYS 11 Cb 0.38 -0.06 -0.02 0.00 -1.58 0.00 0.00 32.23 30.94 3d82 h LYS 11 CO 0.00 1.03 0.08 0.74 -1.08 0.00 0.00 179.45 180.22 3d82 h PHE 12 N 0.87 0.79 0.00 -1.35 0.04 -0.98 -2.96 116.94 113.36 3d82 h PHE 12 Ca 0.13 -0.08 -0.03 0.00 2.80 0.00 0.00 57.97 60.80 3d82 h PHE 12 Cb 0.67 -0.23 -0.00 0.00 2.20 0.00 0.00 35.95 38.59 3d82 h PHE 12 CO 0.04 0.70 -0.13 0.66 -0.60 0.00 0.00 178.31 178.98 3d82 h SER 13 N 0.73 0.00 0.52 2.17 4.64 -1.29 -2.93 113.55 117.39 3d82 h SER 13 Ca 0.16 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.48 3d82 h SER 13 Cb 0.33 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.42 3d82 h SER 13 CO 0.01 0.13 0.00 0.18 -0.87 0.00 0.00 176.83 176.27 3d82 n LEU 14 N -4.00 0.00 -3.99 5.97 4.32 -1.12 -4.85 117.00 113.33 3d82 n LEU 14 Ca -0.02 0.41 -0.08 0.00 -0.02 0.00 0.00 56.01 56.30 3d82 n LEU 14 Cb 0.21 -0.41 -0.09 0.00 -1.62 0.00 0.00 43.42 41.51 3d82 n LEU 14 CO 0.33 -0.15 -0.27 0.72 -1.22 0.00 0.00 177.39 176.79 3d82 s PHE 15 N -2.83 0.34 0.00 -1.77 -0.71 -1.11 -5.05 117.98 106.85 3d82 s PHE 15 Ca 0.12 -0.78 0.00 0.00 -1.04 0.00 0.00 56.93 55.24 3d82 s PHE 15 Cb 0.12 -0.25 0.00 0.00 -1.21 0.00 0.00 43.02 41.69 3d82 s PHE 15 CO 0.32 -0.39 0.00 -1.71 -1.34 0.00 0.00 175.22 172.10 3d82 n ASN 16 N 0.40 4.61 -4.76 1.98 5.15 -1.26 -4.96 115.26 116.41 3d82 n ASN 16 Ca -0.16 0.00 -0.39 0.00 -0.60 0.00 0.00 54.58 53.43 3d82 n ASN 16 Cb 0.60 0.32 0.03 0.00 -0.53 0.00 0.00 39.78 40.19 3d82 n ASN 16 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 3d82 s GLN 17 N -1.99 3.42 0.20 1.20 -1.52 -1.26 -5.05 119.66 114.66 3d82 s GLN 17 Ca 0.00 2.23 0.02 0.00 -1.95 0.00 0.00 55.36 55.66 3d82 s GLN 17 Cb 0.00 -2.42 -0.04 0.00 -0.22 0.00 0.00 33.01 30.33 3d82 s GLN 17 CO 0.00 -0.97 0.36 -1.01 -0.25 0.00 0.00 175.29 173.42 3d82 s HIS 18 N -1.30 3.48 -1.33 0.91 3.76 -1.26 -4.39 115.29 115.16 3d82 s HIS 18 Ca 0.67 0.18 -0.05 0.00 -0.15 0.00 0.00 55.06 55.71 3d82 s HIS 18 Cb -0.40 -1.73 0.03 0.00 1.11 0.00 0.00 32.58 31.60 3d82 s HIS 18 CO 0.49 0.42 0.38 0.91 -0.85 0.00 0.00 174.74 176.09 3d82 n TRP 19 N -0.85 -1.71 -3.56 1.40 7.02 -0.46 -4.93 117.44 114.34 3d82 n TRP 19 Ca -0.06 0.35 -0.28 0.00 -1.02 0.00 0.00 57.50 56.49 3d82 n TRP 19 Cb 0.55 -3.37 -0.11 0.00 -2.42 0.00 0.00 31.31 25.96 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 -2.52 2.69 0.29 -0.99 0.01 -1.26 -5.09 113.70 106.83 3d82 s SER 20 Ca 0.26 -3.09 -0.30 0.00 1.31 0.00 0.00 55.95 54.13 3d82 s SER 20 Cb -0.13 -0.80 -0.12 0.00 0.21 0.00 0.00 66.02 65.18 3d82 s SER 20 CO 0.32 -0.18 1.47 -2.65 0.41 0.00 0.00 173.24 172.61 3d82 n PRO 21 N 2.87 2.38 -3.99 12.44 -0.02 -1.26 -4.82 135.00 142.60 3d82 n PRO 21 Ca 0.23 0.84 -0.34 0.00 -2.02 0.00 0.00 63.50 62.21 3d82 n PRO 21 Cb 0.42 -2.55 -0.15 0.00 -0.02 0.00 0.00 33.50 31.21 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 -0.89 2.93 -0.09 -0.52 0.52 -0.40 -4.93 118.95 115.57 3d82 s ARG 22 Ca 0.63 -0.91 -0.30 0.00 -0.52 0.00 0.00 55.73 54.63 3d82 s ARG 22 Cb -0.56 -2.89 -0.04 0.00 0.52 0.00 0.00 34.95 31.98 3d82 s ARG 22 CO 0.53 -0.33 1.57 0.08 0.02 0.00 0.00 175.30 177.16 3d82 s VAL 23 N 1.33 3.74 -0.26 3.52 1.01 -1.26 -1.17 120.40 127.30 3d82 s VAL 23 Ca 0.02 0.89 0.14 0.00 0.00 0.00 0.00 61.98 63.02 3d82 s VAL 23 Cb -0.16 -3.58 -0.19 0.00 0.00 0.00 0.00 36.38 32.45 3d82 s VAL 23 CO -0.06 -0.09 0.41 2.30 0.00 0.00 0.00 175.10 177.66 3d82 n ILE 24 N 5.50 0.00 -3.50 2.22 -5.35 -0.11 -4.97 119.36 113.15 3d82 n ILE 24 Ca 0.17 -0.26 -0.10 0.00 -0.27 0.00 0.00 62.75 62.28 3d82 n ILE 24 Cb 0.43 0.51 -0.03 0.00 -1.74 0.00 0.00 39.64 38.81 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 -2.68 -1.80 0.24 -1.28 0.00 -1.17 -5.00 121.76 110.07 3d82 s ALA 25 Ca -0.01 1.06 0.02 0.00 0.00 0.00 0.00 51.96 53.03 3d82 s ALA 25 Cb 0.09 0.26 -0.01 0.00 0.00 0.00 0.00 23.12 23.46 3d82 s ALA 25 CO 0.57 -0.61 0.08 0.39 0.00 0.00 0.00 175.76 176.19 3d82 n GLU 26 N 0.00 0.75 0.00 0.00 1.02 -1.26 -1.03 120.64 120.12 3d82 n GLU 26 Ca -0.11 -2.04 0.00 0.00 -0.02 0.00 0.00 57.16 54.99 3d82 n GLU 26 Cb 0.61 1.09 0.00 0.00 -0.02 0.00 0.00 31.44 33.12 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 -1.82 1.62 3.02 -1.26 -4.99 115.26 110.11 3d82 n ASN 28 Ca -0.04 0.00 -0.07 0.00 -0.03 0.00 0.00 54.58 54.44 3d82 n ASN 28 Cb 0.36 0.00 0.27 0.00 -0.61 0.00 0.00 39.78 39.80 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 4.30 -4.51 6.41 5.75 -1.26 -4.94 116.55 122.29 3d82 n ASP 29 Ca 0.00 -3.33 -0.28 0.00 -0.01 0.00 0.00 54.79 51.17 3d82 n ASP 29 Cb 0.00 -0.73 -0.10 0.00 -1.03 0.00 0.00 41.12 39.26 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 -3.06 2.53 0.04 2.11 1.51 -1.26 -0.64 117.35 118.58 3d82 s TYR 30 Ca 0.53 -0.26 0.09 0.00 -1.01 0.00 0.00 57.07 56.42 3d82 s TYR 30 Cb 0.43 -1.27 -0.03 0.00 -0.11 0.00 0.00 41.96 40.98 3d82 s TYR 30 CO 0.11 0.47 -0.25 -0.65 -1.11 0.00 0.00 175.55 174.12 3d82 s GLN 31 N -2.59 1.74 -0.22 -0.62 -0.21 0.15 -4.36 119.66 113.55 3d82 s GLN 31 Ca 0.22 -1.08 -0.06 0.00 0.02 0.00 0.00 55.36 54.46 3d82 s GLN 31 Cb -0.09 -1.90 -0.03 0.00 1.00 0.00 0.00 33.01 31.99 3d82 s GLN 31 CO 0.12 0.49 0.03 -0.06 -2.12 0.00 0.00 175.29 173.75 3d82 s PHE 32 N -0.80 3.07 -0.10 0.91 0.40 -0.20 -2.57 117.98 118.70 3d82 s PHE 32 Ca 0.11 -0.44 0.01 0.00 -0.60 0.00 0.00 56.93 56.01 3d82 s PHE 32 Cb -0.10 -2.14 0.02 0.00 0.51 0.00 0.00 43.02 41.31 3d82 s PHE 32 CO 0.02 -0.28 -0.10 0.15 0.70 0.00 0.00 175.22 175.72 3d82 s LYS 33 N 1.21 1.64 0.08 0.44 1.02 0.18 -0.94 119.74 123.37 3d82 s LYS 33 Ca 0.04 -0.33 -0.19 0.00 0.02 0.00 0.00 55.97 55.50 3d82 s LYS 33 Cb -0.14 -1.56 -0.07 0.00 -0.52 0.00 0.00 37.83 35.54 3d82 s LYS 33 CO 0.02 -0.16 0.57 -0.51 -0.92 0.00 0.00 175.35 174.35 3d82 s LEU 34 N 1.32 4.52 0.00 3.17 1.43 -0.32 -0.62 118.68 128.18 3d82 s LEU 34 Ca -0.02 1.26 -0.01 0.00 -1.03 0.00 0.00 54.13 54.33 3d82 s LEU 34 Cb -0.14 -2.93 -0.01 0.00 0.03 0.00 0.00 46.19 43.15 3d82 s LEU 34 CO -0.04 0.26 0.02 -0.69 0.23 0.00 0.00 176.35 176.13 3d82 s VAL 35 N -1.13 0.05 -0.19 -1.59 1.01 -0.35 -1.27 120.40 116.92 3d82 s VAL 35 Ca 0.30 -0.41 -0.06 0.00 0.00 0.00 0.00 61.98 61.80 3d82 s VAL 35 Cb -0.19 -0.17 -0.03 0.00 0.00 0.00 0.00 36.38 35.98 3d82 s VAL 35 CO 0.19 -0.23 0.03 -0.54 0.00 0.00 0.00 175.10 174.55 3d82 s LYS 36 N -0.68 3.81 0.03 2.72 1.02 -1.26 -0.91 119.74 124.47 3d82 s LYS 36 Ca -0.08 -0.43 0.04 0.00 0.02 0.00 0.00 55.97 55.53 3d82 s LYS 36 Cb -0.05 -3.14 -0.02 0.00 -0.52 0.00 0.00 37.83 34.11 3d82 s LYS 36 CO -0.00 0.17 -0.12 0.14 -0.92 0.00 0.00 175.35 174.61 3d82 s VAL 37 N 0.62 0.95 -0.27 3.17 -7.23 0.41 -1.35 120.40 116.69 3d82 s VAL 37 Ca 0.01 -0.91 -0.24 0.00 -1.81 0.00 0.00 61.98 59.03 3d82 s VAL 37 Cb -0.14 -0.87 0.07 0.00 0.56 0.00 0.00 36.38 36.01 3d82 s VAL 37 CO 0.02 -0.03 0.73 -0.70 -0.31 0.00 0.00 175.10 174.80 3d82 s GLU 38 N -1.06 0.81 1.04 4.82 2.12 -1.26 -0.66 118.70 124.51 3d82 s GLU 38 Ca 0.00 1.01 0.00 0.00 0.36 0.00 0.00 54.97 56.34 3d82 s GLU 38 Cb -0.07 0.37 0.00 0.00 0.26 0.00 0.00 34.13 34.69 3d82 s GLU 38 CO 0.01 -0.10 0.00 0.41 -0.54 0.00 0.00 175.26 175.03 3d82 n GLY 39 N 2.87 -1.85 3.87 -1.50 0.00 0.10 -4.86 105.19 103.82 3d82 n GLY 39 Ca -0.15 -1.55 -0.35 0.00 0.00 0.00 0.00 46.02 43.97 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 3.68 0.00 1.61 2.02 -1.26 -1.52 118.70 123.23 3d82 s GLU 40 Ca 0.00 0.08 0.00 0.00 0.02 0.00 0.00 54.97 55.07 3d82 s GLU 40 Cb 0.00 -3.09 0.00 0.00 0.10 0.00 0.00 34.13 31.14 3d82 s GLU 40 CO 0.00 0.64 0.00 0.34 0.02 0.00 0.00 175.26 176.26 3d82 n PHE 41 N 1.27 0.00 -4.37 1.61 7.35 -0.57 -5.04 117.46 117.70 3d82 n PHE 41 Ca -0.12 0.00 -0.24 0.00 -0.76 0.00 0.00 57.45 56.34 3d82 n PHE 41 Cb 0.53 0.00 -0.09 0.00 0.35 0.00 0.00 39.48 40.27 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 1.14 2.99 0.11 -2.13 -7.23 -1.26 -4.92 120.40 109.10 3d82 s VAL 42 Ca 0.00 -2.12 -0.31 0.00 -1.81 0.00 0.00 61.98 57.74 3d82 s VAL 42 Cb 0.00 -2.58 -0.08 0.00 0.56 0.00 0.00 36.38 34.28 3d82 s VAL 42 CO 0.00 -0.37 1.43 0.26 -0.31 0.00 0.00 175.10 176.12 3d82 s TRP 43 N -2.36 3.14 0.34 2.82 0.52 -1.26 -4.47 118.94 117.67 3d82 s TRP 43 Ca 0.30 0.86 -0.18 0.00 0.02 0.00 0.00 56.10 57.10 3d82 s TRP 43 Cb -0.06 -3.73 0.04 0.00 -1.15 0.00 0.00 33.47 28.57 3d82 s TRP 43 CO 0.17 -2.63 0.77 -3.38 0.02 0.00 0.00 176.95 171.91 3d82 s HIS 44 N 1.32 -0.01 0.20 -1.98 -3.43 -0.48 -4.95 115.29 105.96 3d82 s HIS 44 Ca 0.66 -0.57 -0.05 0.00 -0.80 0.00 0.00 55.06 54.29 3d82 s HIS 44 Cb -0.37 0.78 -0.03 0.00 -1.43 0.00 0.00 32.58 31.53 3d82 s HIS 44 CO 0.30 -1.41 0.24 -1.83 -2.00 0.00 0.00 174.74 170.03 3d82 s GLU 45 N -2.96 1.25 -0.34 -0.38 -1.05 -1.26 -0.65 118.70 113.31 3d82 s GLU 45 Ca 0.14 -1.44 0.02 0.00 -0.15 0.00 0.00 54.97 53.54 3d82 s GLU 45 Cb -0.05 0.34 0.10 0.00 -0.44 0.00 0.00 34.13 34.07 3d82 s GLU 45 CO 0.09 -0.45 0.07 -1.01 0.95 0.00 0.00 175.26 174.92 3d82 s HIS 46 N -4.08 3.03 0.42 4.83 3.76 -1.26 -5.01 115.29 116.98 3d82 s HIS 46 Ca 0.30 -2.57 0.09 0.00 -0.15 0.00 0.00 55.06 52.72 3d82 s HIS 46 Cb 0.04 -2.50 0.90 0.00 1.11 0.00 0.00 32.58 32.13 3d82 s HIS 46 CO 0.08 -0.92 2.04 0.00 -0.85 0.00 0.00 174.74 175.09 3d82 h ALA 47 N 7.74 1.70 -0.20 -1.40 0.00 -1.93 0.91 119.26 126.07 3d82 h ALA 47 Ca -0.07 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.77 3d82 h ALA 47 Cb 1.01 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.68 3d82 h ALA 47 CO 0.51 0.25 0.00 -0.25 0.00 0.00 0.00 179.25 179.76 3d82 n ASP 48 N -4.44 2.49 -3.69 0.00 8.00 -1.26 -3.87 116.55 113.78 3d82 n ASP 48 Ca 0.01 -1.76 -0.15 0.00 0.71 0.00 0.00 54.79 53.61 3d82 n ASP 48 Cb 0.11 -0.13 -0.08 0.00 -0.02 0.00 0.00 41.12 41.01 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 -0.98 0.03 0.58 -3.53 -1.32 -1.24 -5.03 115.64 104.16 3d82 s THR 49 Ca 0.19 -0.26 -0.17 0.00 -1.21 0.00 0.00 61.69 60.24 3d82 s THR 49 Cb 0.11 -0.73 -0.04 0.00 -1.51 0.00 0.00 72.50 70.33 3d82 s THR 49 CO 0.15 -0.14 1.09 -1.81 -2.21 0.00 0.00 174.62 171.70 3d82 s ASP 50 N -1.01 5.65 -0.08 8.08 1.01 -1.26 -3.79 116.67 125.28 3d82 s ASP 50 Ca -0.10 2.01 0.01 0.00 0.71 0.00 0.00 52.55 55.17 3d82 s ASP 50 Cb -0.03 -2.56 0.02 0.00 1.01 0.00 0.00 42.92 41.36 3d82 s ASP 50 CO 0.05 -1.26 -0.09 -0.70 0.21 0.00 0.00 175.17 173.39 3d82 s GLU 51 N -3.69 1.43 -0.13 8.23 2.12 -0.49 -4.77 118.70 121.40 3d82 s GLU 51 Ca 0.68 -0.28 -0.11 0.00 0.36 0.00 0.00 54.97 55.62 3d82 s GLU 51 Cb -0.20 -1.33 -0.05 0.00 0.26 0.00 0.00 34.13 32.81 3d82 s GLU 51 CO 0.32 -0.10 0.22 0.08 -0.54 0.00 0.00 175.26 175.25 3d82 s VAL 52 N 1.09 5.35 -0.11 3.70 1.01 -0.91 -0.55 120.40 129.98 3d82 s VAL 52 Ca -0.07 0.40 0.01 0.00 0.00 0.00 0.00 61.98 62.33 3d82 s VAL 52 Cb -0.14 -3.53 -0.01 0.00 0.00 0.00 0.00 36.38 32.69 3d82 s VAL 52 CO -0.01 0.51 -0.16 -0.36 0.00 0.00 0.00 175.10 175.08 3d82 s PHE 53 N -0.29 2.74 -0.12 5.22 0.40 -0.50 -2.28 117.98 123.15 3d82 s PHE 53 Ca 0.15 -0.65 0.00 0.00 -0.60 0.00 0.00 56.93 55.83 3d82 s PHE 53 Cb -0.13 -1.78 0.02 0.00 0.51 0.00 0.00 43.02 41.64 3d82 s PHE 53 CO 0.04 -0.19 -0.11 0.42 0.70 0.00 0.00 175.22 176.07 3d82 s ILE 54 N 0.18 1.30 0.66 0.64 1.01 -1.26 -1.75 121.20 121.98 3d82 s ILE 54 Ca -0.09 -0.47 -0.04 0.00 0.00 0.00 0.00 60.65 60.05 3d82 s ILE 54 Cb -0.15 -1.25 0.06 0.00 0.01 0.00 0.00 42.46 41.13 3d82 s ILE 54 CO 0.05 0.41 0.95 -0.69 0.00 0.00 0.00 174.94 175.66 3d82 s VAL 55 N 1.48 2.38 0.54 2.92 1.01 -0.70 -4.45 120.40 123.58 3d82 s VAL 55 Ca 0.03 -0.40 -0.22 0.00 0.00 0.00 0.00 61.98 61.38 3d82 s VAL 55 Cb -0.13 -2.98 -0.05 0.00 0.00 0.00 0.00 36.38 33.22 3d82 s VAL 55 CO -0.08 0.00 1.37 -0.70 0.00 0.00 0.00 175.10 175.70 3d82 s GLU 57 N -5.10 3.16 1.10 2.72 2.12 -0.92 -1.32 118.70 120.45 3d82 s GLU 57 Ca 0.60 2.28 0.00 0.00 0.36 0.00 0.00 54.97 58.20 3d82 s GLU 57 Cb -0.10 -2.29 0.00 0.00 0.26 0.00 0.00 34.13 32.00 3d82 s GLU 57 CO 0.43 -1.19 0.00 0.41 -0.54 0.00 0.00 175.26 174.37 3d82 n GLY 58 N 0.72 -1.80 3.06 -1.50 0.00 -1.26 -1.55 105.19 102.85 3d82 n GLY 58 Ca 0.10 -1.55 -0.30 0.00 0.00 0.00 0.00 46.02 44.28 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 1.60 -0.06 2.61 2.01 -1.26 -2.44 115.64 118.09 3d82 s THR 59 Ca 0.00 -0.69 0.01 0.00 0.31 0.00 0.00 61.69 61.32 3d82 s THR 59 Cb 0.00 -1.46 -0.03 0.00 0.01 0.00 0.00 72.50 71.01 3d82 s THR 59 CO 0.00 0.46 -0.06 -0.22 -0.69 0.00 0.00 174.62 174.12 3d82 s LEU 60 N 1.10 3.24 0.06 4.42 2.96 0.34 -4.47 118.68 126.32 3d82 s LEU 60 Ca -0.03 -0.00 0.08 0.00 -0.22 0.00 0.00 54.13 53.95 3d82 s LEU 60 Cb -0.14 -1.72 -0.03 0.00 0.50 0.00 0.00 46.19 44.79 3d82 s LEU 60 CO -0.04 0.36 -0.20 -1.10 -1.32 0.00 0.00 176.35 174.05 3d82 s GLN 61 N -0.87 1.94 -0.12 1.98 -0.21 -1.26 -0.06 119.66 121.06 3d82 s GLN 61 Ca 0.13 -1.05 -0.01 0.00 0.02 0.00 0.00 55.36 54.45 3d82 s GLN 61 Cb -0.11 -2.13 0.03 0.00 1.00 0.00 0.00 33.01 31.80 3d82 s GLN 61 CO 0.02 0.52 -0.07 0.42 -2.12 0.00 0.00 175.29 174.07 3d82 s ILE 62 N -0.95 1.00 0.01 1.08 1.01 -0.74 -4.42 121.20 118.20 3d82 s ILE 62 Ca 0.15 -0.35 -0.19 0.00 0.00 0.00 0.00 60.65 60.26 3d82 s ILE 62 Cb -0.10 -1.07 -0.06 0.00 0.01 0.00 0.00 42.46 41.24 3d82 s ILE 62 CO 0.06 0.30 0.53 0.00 0.00 0.00 0.00 174.94 175.83 3d82 s ALA 63 N 1.71 3.57 0.47 9.38 0.00 -0.37 -1.76 121.76 134.76 3d82 s ALA 63 Ca 0.04 -0.04 0.04 0.00 0.00 0.00 0.00 51.96 51.99 3d82 s ALA 63 Cb -0.13 -2.62 -0.04 0.00 0.00 0.00 0.00 23.12 20.33 3d82 s ALA 63 CO -0.08 0.30 0.03 -0.06 0.00 0.00 0.00 175.76 175.95 3d82 s PHE 64 N -0.62 2.12 0.26 0.00 0.40 0.49 -0.94 117.98 119.69 3d82 s PHE 64 Ca 0.28 -0.83 -0.01 0.00 -0.60 0.00 0.00 56.93 55.77 3d82 s PHE 64 Cb -0.18 -1.70 0.35 0.00 0.51 0.00 0.00 43.02 41.99 3d82 s PHE 64 CO 0.16 0.27 1.75 0.00 0.70 0.00 0.00 175.22 178.10 3d82 h ARG 65 N 1.47 0.73 -0.01 0.44 2.47 -1.99 -3.30 114.38 114.20 3d82 h ARG 65 Ca -0.44 -0.21 0.00 0.00 -1.26 0.00 0.00 59.98 58.07 3d82 h ARG 65 Cb 1.29 -0.08 0.00 0.00 -1.65 0.00 0.00 29.97 29.53 3d82 h ARG 65 CO 0.76 0.78 -0.04 -0.25 0.56 0.00 0.00 179.97 181.78 3d82 n ASP 66 N -4.20 1.43 -3.73 7.04 8.00 -1.26 -5.07 116.55 118.77 3d82 n ASP 66 Ca 0.02 -1.22 -0.05 0.00 0.71 0.00 0.00 54.79 54.25 3d82 n ASP 66 Cb 0.32 0.13 -0.02 0.00 -0.02 0.00 0.00 41.12 41.54 3d82 n ASP 66 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3d82 s GLN 67 N -0.73 1.30 0.21 -1.24 -2.07 -1.24 -5.18 119.66 110.71 3d82 s GLN 67 Ca 0.08 -0.69 0.07 0.00 -1.82 0.00 0.00 55.36 53.00 3d82 s GLN 67 Cb 0.06 0.46 -0.05 0.00 -1.09 0.00 0.00 33.01 32.40 3d82 s GLN 67 CO 0.11 -0.59 -0.12 -0.80 -1.32 0.00 0.00 175.29 172.56 3d82 s ASN 68 N -2.88 2.53 0.09 12.60 0.01 -1.26 -0.38 114.94 125.66 3d82 s ASN 68 Ca 0.10 -1.05 0.06 0.00 -0.71 0.00 0.00 52.86 51.27 3d82 s ASN 68 Cb -0.02 -0.13 -0.03 0.00 0.41 0.00 0.00 41.25 41.47 3d82 s ASN 68 CO 0.01 -0.21 -0.16 0.27 -1.51 0.00 0.00 177.10 175.49 3d82 s ILE 69 N -3.01 1.36 -0.09 0.60 -4.36 -0.72 -4.98 121.20 109.99 3d82 s ILE 69 Ca 0.23 -1.47 0.03 0.00 -0.26 0.00 0.00 60.65 59.19 3d82 s ILE 69 Cb 0.00 -1.33 0.00 0.00 1.25 0.00 0.00 42.46 42.39 3d82 s ILE 69 CO 0.07 -0.21 -0.21 -0.89 0.24 0.00 0.00 174.94 173.94 3d82 s THR 70 N -1.41 1.82 -0.16 8.37 2.01 -1.26 -1.80 115.64 123.22 3d82 s THR 70 Ca 0.03 -0.88 0.01 0.00 0.31 0.00 0.00 61.69 61.16 3d82 s THR 70 Cb -0.09 -1.59 0.02 0.00 0.01 0.00 0.00 72.50 70.85 3d82 s THR 70 CO 0.03 0.51 -0.17 -0.76 -0.69 0.00 0.00 174.62 173.54 3d82 s LEU 71 N 0.44 1.91 0.58 4.42 1.43 0.92 -5.01 118.68 123.37 3d82 s LEU 71 Ca -0.17 -0.56 0.01 0.00 -1.03 0.00 0.00 54.13 52.38 3d82 s LEU 71 Cb -0.17 -1.32 0.05 0.00 0.03 0.00 0.00 46.19 44.77 3d82 s LEU 71 CO 0.07 -0.02 0.81 -1.10 0.23 0.00 0.00 176.35 176.35 3d82 s GLN 72 N 1.31 2.41 0.27 1.70 -1.52 -1.26 -0.51 119.66 122.07 3d82 s GLN 72 Ca 0.03 -0.83 -0.30 0.00 -1.95 0.00 0.00 55.36 52.31 3d82 s GLN 72 Cb -0.13 -2.46 -0.13 0.00 -0.22 0.00 0.00 33.01 30.07 3d82 s GLN 72 CO -0.10 -0.83 1.44 0.00 -0.25 0.00 0.00 175.29 175.55 3d82 n ALA 73 N -2.42 1.56 -2.09 6.09 0.00 -1.02 -2.11 120.51 120.52 3d82 n ALA 73 Ca 0.09 0.39 -0.05 0.00 0.00 0.00 0.00 53.44 53.88 3d82 n ALA 73 Cb 0.60 -2.33 -0.00 0.00 0.00 0.00 0.00 19.45 17.72 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 1.92 0.19 3.42 0.00 0.00 -0.44 -5.01 105.19 105.26 3d82 n GLY 74 Ca 0.09 -0.70 -0.23 0.00 0.00 0.00 0.00 46.02 45.19 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 -4.24 1.85 0.00 1.61 2.02 -0.90 -5.03 118.70 114.02 3d82 s GLU 75 Ca 0.00 -2.11 0.00 0.00 0.02 0.00 0.00 54.97 52.89 3d82 s GLU 75 Cb -0.00 -0.22 0.00 0.00 0.10 0.00 0.00 34.13 34.01 3d82 s GLU 75 CO 0.00 -0.55 0.00 0.98 0.02 0.00 0.00 175.26 175.71 3d82 n TYR 77 N -0.79 0.00 -3.72 1.61 9.36 -0.72 -1.73 117.16 121.18 3d82 n TYR 77 Ca -0.01 0.00 -0.38 0.00 3.32 0.00 0.00 57.90 60.84 3d82 n TYR 77 Cb 0.64 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 -1.33 4.17 -0.35 2.97 1.01 -1.26 -1.41 120.40 124.21 3d82 s VAL 78 Ca 0.00 -0.65 -0.27 0.00 0.00 0.00 0.00 61.98 61.06 3d82 s VAL 78 Cb 0.00 -3.17 0.02 0.00 0.00 0.00 0.00 36.38 33.23 3d82 s VAL 78 CO 0.00 0.04 1.00 -0.63 0.00 0.00 0.00 175.10 175.51 3d82 s ILE 79 N 1.53 4.54 0.72 2.22 1.01 0.29 -4.93 121.20 126.57 3d82 s ILE 79 Ca 0.03 1.46 -0.15 0.00 0.00 0.00 0.00 60.65 61.99 3d82 s ILE 79 Cb -0.17 -4.38 0.03 0.00 0.01 0.00 0.00 42.46 37.95 3d82 s ILE 79 CO 0.04 -0.52 1.17 -2.84 0.00 0.00 0.00 174.94 172.79 3d82 s PRO 80 N 3.58 2.27 0.43 2.79 0.02 -1.26 -1.40 135.00 141.44 3d82 s PRO 80 Ca 0.42 1.63 -0.25 0.00 0.02 0.00 0.00 61.00 62.82 3d82 s PRO 80 Cb -0.12 -1.86 -0.09 0.00 0.02 0.00 0.00 34.50 32.44 3d82 s PRO 80 CO 0.17 -1.71 1.26 0.36 -0.33 0.00 0.00 177.00 176.76 3d82 n LYS 81 N -2.72 1.88 -0.84 5.54 2.85 -1.25 -2.49 118.16 121.13 3d82 n LYS 81 Ca 0.12 0.67 0.00 0.00 -1.05 0.00 0.00 58.31 58.05 3d82 n LYS 81 Cb 0.51 -2.38 0.00 0.00 -0.65 0.00 0.00 35.03 32.51 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 0.83 0.96 3.63 2.58 0.00 0.31 -4.98 105.19 108.52 3d82 n GLY 82 Ca 0.07 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.68 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 -3.42 4.92 0.28 1.61 1.01 -1.04 -4.89 120.40 118.88 3d82 s VAL 83 Ca 0.00 1.25 -0.29 0.00 0.00 0.00 0.00 61.98 62.94 3d82 s VAL 83 Cb 0.00 -4.01 -0.10 0.00 0.00 0.00 0.00 36.38 32.27 3d82 s VAL 83 CO 0.00 -0.03 1.25 -0.70 0.00 0.00 0.00 175.10 175.62 3d82 s GLU 84 N 2.65 4.44 0.19 2.72 2.12 -1.26 -4.58 118.70 124.97 3d82 s GLU 84 Ca 0.29 2.07 -0.22 0.00 0.36 0.00 0.00 54.97 57.47 3d82 s GLU 84 Cb -0.15 -3.13 0.05 0.00 0.26 0.00 0.00 34.13 31.16 3d82 s GLU 84 CO 0.09 -0.10 0.61 -3.38 -0.54 0.00 0.00 175.26 171.93 3d82 s HIS 85 N -0.83 -0.41 -0.30 5.30 -3.43 0.18 -4.48 115.29 111.32 3d82 s HIS 85 Ca 0.50 0.13 -0.03 0.00 -0.80 0.00 0.00 55.06 54.86 3d82 s HIS 85 Cb -0.37 0.56 0.11 0.00 -1.43 0.00 0.00 32.58 31.45 3d82 s HIS 85 CO 0.46 -0.93 0.14 0.21 -2.00 0.00 0.00 174.74 172.63 3d82 s LYS 86 N -3.80 0.24 1.25 -0.38 2.20 -0.11 -1.38 119.74 117.76 3d82 s LYS 86 Ca 0.04 -0.63 -0.18 0.00 -0.36 0.00 0.00 55.97 54.84 3d82 s LYS 86 Cb -0.02 -1.17 0.31 0.00 -1.51 0.00 0.00 37.83 35.44 3d82 s LYS 86 CO -0.08 -1.05 1.01 -2.14 -0.36 0.00 0.00 175.35 172.74 3d82 s PRO 87 N 1.96 -1.62 -0.30 4.03 0.02 -1.26 -1.24 135.00 136.60 3d82 s PRO 87 Ca 0.10 0.37 -0.16 0.00 0.02 0.00 0.00 61.00 61.33 3d82 s PRO 87 Cb -0.17 -1.51 0.18 0.00 0.02 0.00 0.00 34.50 33.02 3d82 s PRO 87 CO -0.32 -4.07 1.13 0.00 -0.33 0.00 0.00 177.00 173.41 3d82 s ALA 89 N -2.55 -3.40 0.33 -1.55 0.00 -0.58 -1.51 121.76 112.51 3d82 s ALA 89 Ca 0.69 1.57 0.02 0.00 0.00 0.00 0.00 51.96 54.23 3d82 s ALA 89 Cb -0.17 -2.42 0.57 0.00 0.00 0.00 0.00 23.12 21.11 3d82 s ALA 89 CO 0.60 -1.29 1.93 0.87 0.00 0.00 0.00 175.76 177.87 3d82 h LYS 90 N 7.72 0.75 -5.63 0.00 1.79 -1.85 0.29 116.57 119.64 3d82 h LYS 90 Ca -0.13 -0.10 -0.58 0.00 -2.18 0.00 0.00 60.65 57.66 3d82 h LYS 90 Cb 1.16 -0.14 -0.13 0.00 -1.58 0.00 0.00 32.23 31.53 3d82 h LYS 90 CO -0.06 0.60 -0.63 -1.21 -1.08 0.00 0.00 179.45 177.06 3d82 s GLU 91 N -5.40 1.80 -0.03 3.15 0.41 -1.26 -4.71 118.70 112.65 3d82 s GLU 91 Ca -0.09 -1.98 -0.38 0.00 -0.41 0.00 0.00 54.97 52.10 3d82 s GLU 91 Cb 0.17 -1.44 -0.17 0.00 -1.78 0.00 0.00 34.13 30.90 3d82 s GLU 91 CO 0.77 -0.01 1.41 0.39 -0.49 0.00 0.00 175.26 177.33 3d82 n GLU 92 N -0.81 0.95 -4.25 1.61 -0.58 -1.26 -4.62 120.64 111.68 3d82 n GLU 92 Ca -0.05 0.34 -0.19 0.00 -0.42 0.00 0.00 57.16 56.85 3d82 n GLU 92 Cb 0.65 -1.97 -0.16 0.00 -0.57 0.00 0.00 31.44 29.40 3d82 n GLU 92 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3d82 s LYS 94 N 0.48 3.64 0.00 0.00 1.02 -0.60 -0.45 119.74 123.83 3d82 s LYS 94 Ca -0.07 -0.49 0.00 0.00 0.02 0.00 0.00 55.97 55.44 3d82 s LYS 94 Cb -0.10 -3.33 0.00 0.00 -0.52 0.00 0.00 37.83 33.88 3d82 s LYS 94 CO 0.00 -0.20 0.00 0.44 -0.92 0.00 0.00 175.35 174.68 3d82 n ILE 95 N 4.92 0.00 -3.64 2.17 -5.35 -0.09 -2.17 119.36 115.20 3d82 n ILE 95 Ca -0.16 0.00 -0.07 0.00 -0.27 0.00 0.00 62.75 62.25 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 1.70 0.00 -0.10 7.28 1.01 0.21 -1.21 121.20 130.08 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 -0.13 -0.63 0.00 0.00 0.00 174.94 174.18 3d82 s ILE 98 N 0.57 1.35 0.09 2.92 1.01 -0.96 -0.65 121.20 125.52 3d82 s ILE 98 Ca -0.00 -0.55 -0.26 0.00 0.00 0.00 0.00 60.65 59.84 3d82 s ILE 98 Cb -0.05 -1.25 0.08 0.00 0.01 0.00 0.00 42.46 41.25 3d82 s ILE 98 CO -0.09 0.41 0.88 -1.83 0.00 0.00 0.00 174.94 174.32 3d82 s GLU 99 N 1.08 1.06 0.64 2.79 -1.05 -1.06 -2.15 118.70 120.01 3d82 s GLU 99 Ca -0.05 -0.50 -0.18 0.00 -0.15 0.00 0.00 54.97 54.09 3d82 s GLU 99 Cb -0.15 0.42 -0.02 0.00 -0.44 0.00 0.00 34.13 33.95 3d82 s GLU 99 CO -0.02 -0.48 1.30 -2.14 0.95 0.00 0.00 175.26 174.87 3d82 s PRO 100 N -3.28 2.62 0.00 -4.83 0.02 -1.26 -0.68 135.00 127.59 3d82 s PRO 100 Ca 0.08 2.07 0.23 0.00 0.02 0.00 0.00 61.00 63.40 3d82 s PRO 100 Cb -0.01 -1.89 1.36 0.00 0.02 0.00 0.00 34.50 33.98 3d82 s PRO 100 CO -0.04 -1.55 1.73 -2.13 -0.33 0.00 0.00 177.00 174.69