#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 -4.36 117.38 113.57 3d82 n GLN 2 Ca 0.00 0.00 0.16 0.00 -2.00 0.00 0.00 57.00 55.16 3d82 n GLN 2 Cb 0.00 -0.63 0.88 0.00 -4.06 0.00 0.00 30.24 26.44 3d82 n GLN 2 CO 0.00 0.00 0.00 1.79 -0.20 0.00 0.00 177.06 178.65 3d82 h THR 3 N 0.00 0.49 -0.29 1.69 1.35 -2.10 -0.68 112.91 113.36 3d82 h THR 3 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 3d82 h THR 3 Cb 0.00 0.93 0.00 0.00 -1.73 0.00 0.00 68.15 67.35 3d82 h THR 3 CO 0.00 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 175.56 3d82 n LYS 4 N -3.81 1.91 -2.45 4.72 5.02 -1.26 -4.83 118.16 117.46 3d82 n LYS 4 Ca -0.01 -1.39 -0.43 0.00 -2.02 0.00 0.00 58.31 54.46 3d82 n LYS 4 Cb 0.19 -1.38 -0.02 0.00 -0.02 0.00 0.00 35.03 33.80 3d82 n LYS 4 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3d82 s VAL 5 N -1.62 4.30 -0.27 -0.18 1.01 -0.27 -5.02 120.40 118.36 3d82 s VAL 5 Ca 0.31 1.59 -0.11 0.00 0.00 0.00 0.00 61.98 63.77 3d82 s VAL 5 Cb 0.17 -4.03 -0.05 0.00 0.00 0.00 0.00 36.38 32.47 3d82 s VAL 5 CO 0.24 -0.09 0.20 -0.63 0.00 0.00 0.00 175.10 174.82 3d82 s ILE 6 N 3.01 5.31 -0.31 2.22 1.09 -1.26 -5.07 121.20 126.18 3d82 s ILE 6 Ca 0.54 0.22 -0.12 0.00 -1.10 0.00 0.00 60.65 60.20 3d82 s ILE 6 Cb -0.22 -3.54 -0.03 0.00 -1.06 0.00 0.00 42.46 37.61 3d82 s ILE 6 CO 0.17 0.26 0.20 0.21 -0.10 0.00 0.00 174.94 175.68 3d82 s ASN 7 N 1.58 5.93 0.17 3.58 3.84 -1.26 -5.01 114.94 123.78 3d82 s ASN 7 Ca 0.08 -0.29 -0.14 0.00 0.21 0.00 0.00 52.86 52.72 3d82 s ASN 7 Cb -0.15 -2.10 0.10 0.00 -0.55 0.00 0.00 41.25 38.55 3d82 s ASN 7 CO 0.09 -0.16 1.78 -0.26 -2.79 0.00 0.00 177.10 175.76 3d82 h PHE 8 N 8.42 0.40 -0.79 0.43 0.04 -1.99 -1.50 116.94 121.95 3d82 h PHE 8 Ca -0.33 0.02 0.01 0.00 2.80 0.00 0.00 57.97 60.46 3d82 h PHE 8 Cb 1.17 -0.12 -0.04 0.00 2.20 0.00 0.00 35.95 39.16 3d82 h PHE 8 CO 0.69 0.20 0.52 -0.91 -0.60 0.00 0.00 178.31 178.21 3d82 h ASN 9 N 0.44 0.92 -0.57 2.17 2.35 -1.99 0.45 115.58 119.35 3d82 h ASN 9 Ca 0.20 -0.03 -0.03 0.00 -0.55 0.00 0.00 56.30 55.89 3d82 h ASN 9 Cb 0.12 -0.23 -0.03 0.00 0.05 0.00 0.00 38.32 38.23 3d82 h ASN 9 CO -0.15 0.67 0.24 0.44 -1.65 0.00 0.00 177.43 176.99 3d82 h ASP 10 N 1.08 0.78 -0.53 5.81 3.32 -1.88 -1.83 116.42 123.16 3d82 h ASP 10 Ca 0.29 -0.16 -0.09 0.00 0.02 0.00 0.00 57.03 57.09 3d82 h ASP 10 Cb -0.11 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.22 3d82 h ASP 10 CO -0.06 0.72 -0.02 0.11 -1.72 0.00 0.00 179.24 178.27 3d82 h LYS 11 N 0.78 0.96 -0.31 3.56 1.79 -0.74 -2.72 116.57 119.89 3d82 h LYS 11 Ca 0.19 -0.32 -0.01 0.00 -2.18 0.00 0.00 60.65 58.34 3d82 h LYS 11 Cb 0.18 -0.08 -0.02 0.00 -1.58 0.00 0.00 32.23 30.73 3d82 h LYS 11 CO -0.02 0.98 0.15 0.74 -1.08 0.00 0.00 179.45 180.22 3d82 h PHE 12 N 0.83 0.41 0.00 -1.35 0.04 -0.80 -2.56 116.94 113.51 3d82 h PHE 12 Ca 0.15 -0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.92 3d82 h PHE 12 Cb 0.56 -0.13 0.00 0.00 2.20 0.00 0.00 35.95 38.58 3d82 h PHE 12 CO 0.04 0.31 0.00 0.66 -0.60 0.00 0.00 178.31 178.72 3d82 h SER 13 N 0.43 0.00 1.35 2.17 4.64 -1.00 -3.13 113.55 118.01 3d82 h SER 13 Ca 0.11 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.43 3d82 h SER 13 Cb 0.05 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.14 3d82 h SER 13 CO -0.02 0.00 0.00 -0.07 -0.87 0.00 0.00 176.83 175.87 3d82 h LEU 14 N 0.00 0.00 -7.84 5.97 3.38 -1.49 -3.46 115.31 111.87 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 0.26 0.00 -0.21 0.00 0.09 0.00 0.00 40.66 40.80 3d82 h LEU 14 CO 0.00 0.00 -0.59 0.72 0.09 0.00 0.00 178.44 178.66 3d82 s PHE 15 N -3.21 0.13 -0.17 1.13 -0.71 -1.19 -5.05 117.98 108.92 3d82 s PHE 15 Ca 0.08 -0.29 0.04 0.00 -1.04 0.00 0.00 56.93 55.71 3d82 s PHE 15 Cb 0.10 -0.11 -0.04 0.00 -1.21 0.00 0.00 43.02 41.76 3d82 s PHE 15 CO 0.56 -0.24 0.16 0.09 -1.34 0.00 0.00 175.22 174.45 3d82 n ASN 16 N 1.57 0.49 -4.77 1.98 3.02 -1.26 -4.95 115.26 111.34 3d82 n ASN 16 Ca -0.23 -0.55 -0.39 0.00 -0.03 0.00 0.00 54.58 53.38 3d82 n ASN 16 Cb 0.55 1.01 -0.01 0.00 -0.61 0.00 0.00 39.78 40.73 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 -1.44 3.95 0.26 3.52 2.00 -1.26 -5.01 119.66 121.68 3d82 s GLN 17 Ca 0.01 2.10 -0.02 0.00 -2.00 0.00 0.00 55.36 55.46 3d82 s GLN 17 Cb 0.03 -2.73 -0.04 0.00 0.80 0.00 0.00 33.01 31.07 3d82 s GLN 17 CO 0.16 -0.49 0.47 -1.01 -0.50 0.00 0.00 175.29 173.93 3d82 s HIS 18 N -1.29 3.48 -1.24 1.67 3.76 -1.26 -4.42 115.29 115.99 3d82 s HIS 18 Ca 0.57 0.43 -0.03 0.00 -0.15 0.00 0.00 55.06 55.88 3d82 s HIS 18 Cb -0.37 -1.93 0.02 0.00 1.11 0.00 0.00 32.58 31.41 3d82 s HIS 18 CO 0.47 0.26 0.18 0.91 -0.85 0.00 0.00 174.74 175.71 3d82 n TRP 19 N -1.00 -1.52 -3.68 1.40 7.02 -0.13 -4.94 117.44 114.59 3d82 n TRP 19 Ca -0.04 0.16 -0.29 0.00 -1.02 0.00 0.00 57.50 56.31 3d82 n TRP 19 Cb 0.54 -3.13 -0.12 0.00 -2.42 0.00 0.00 31.31 26.18 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 -2.26 3.48 0.34 -0.99 0.01 -1.26 -5.08 113.70 107.94 3d82 s SER 20 Ca 0.12 -2.82 -0.29 0.00 1.31 0.00 0.00 55.95 54.27 3d82 s SER 20 Cb -0.06 -1.01 -0.11 0.00 0.21 0.00 0.00 66.02 65.05 3d82 s SER 20 CO 0.15 -0.23 1.49 -2.84 0.41 0.00 0.00 173.24 172.22 3d82 s PRO 21 N 0.11 4.16 -0.28 12.44 0.02 -1.26 -4.79 135.00 145.40 3d82 s PRO 21 Ca 0.21 2.51 -0.06 0.00 0.02 0.00 0.00 61.00 63.68 3d82 s PRO 21 Cb -0.18 -3.01 0.01 0.00 0.02 0.00 0.00 34.50 31.34 3d82 s PRO 21 CO -0.05 -0.51 0.05 1.03 -0.33 0.00 0.00 177.00 177.19 3d82 s ARG 22 N -1.47 3.14 -0.05 5.54 3.00 0.07 -4.91 118.95 124.28 3d82 s ARG 22 Ca 0.56 -0.81 -0.30 0.00 0.00 0.00 0.00 55.73 55.18 3d82 s ARG 22 Cb -0.46 -3.27 -0.05 0.00 0.00 0.00 0.00 34.95 31.17 3d82 s ARG 22 CO 0.56 -0.38 1.53 0.08 0.00 0.00 0.00 175.30 177.09 3d82 s VAL 23 N 1.48 3.67 -0.22 3.52 1.01 -1.26 -0.79 120.40 127.81 3d82 s VAL 23 Ca 0.03 0.90 0.12 0.00 0.00 0.00 0.00 61.98 63.04 3d82 s VAL 23 Cb -0.17 -3.58 -0.17 0.00 0.00 0.00 0.00 36.38 32.46 3d82 s VAL 23 CO 0.01 -0.05 0.36 2.30 0.00 0.00 0.00 175.10 177.72 3d82 n ILE 24 N 5.20 0.00 -3.50 2.22 -5.35 0.36 -4.96 119.36 113.34 3d82 n ILE 24 Ca 0.16 -0.26 -0.11 0.00 -0.27 0.00 0.00 62.75 62.27 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 -2.59 -1.78 0.13 -1.28 0.00 -1.20 -5.01 121.76 110.03 3d82 s ALA 25 Ca -0.01 1.04 0.01 0.00 0.00 0.00 0.00 51.96 53.00 3d82 s ALA 25 Cb 0.08 0.26 -0.00 0.00 0.00 0.00 0.00 23.12 23.46 3d82 s ALA 25 CO 0.51 -0.59 0.02 0.39 0.00 0.00 0.00 175.76 176.10 3d82 n GLU 26 N 0.09 1.19 0.00 0.00 1.02 -1.26 -0.87 120.64 120.81 3d82 n GLU 26 Ca -0.13 -1.01 0.00 0.00 -0.02 0.00 0.00 57.16 56.00 3d82 n GLU 26 Cb 0.61 0.43 0.00 0.00 -0.02 0.00 0.00 31.44 32.46 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 -1.55 0.00 -1.88 1.62 3.02 -1.26 -5.00 115.26 110.21 3d82 n ASN 28 Ca -0.04 0.00 -0.08 0.00 -0.03 0.00 0.00 54.58 54.44 3d82 n ASN 28 Cb 0.18 0.00 0.27 0.00 -0.61 0.00 0.00 39.78 39.62 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 4.37 -4.57 6.41 5.75 -1.26 -4.94 116.55 122.32 3d82 n ASP 29 Ca 0.00 -3.33 -0.26 0.00 -0.01 0.00 0.00 54.79 51.19 3d82 n ASP 29 Cb 0.00 -0.74 -0.09 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 2.60 0.05 2.11 1.51 -1.26 -0.50 117.35 118.80 3d82 s TYR 30 Ca 0.54 -0.24 0.07 0.00 -1.01 0.00 0.00 57.07 56.44 3d82 s TYR 30 Cb 0.44 -1.24 -0.03 0.00 -0.11 0.00 0.00 41.96 41.02 3d82 s TYR 30 CO 0.11 0.55 -0.21 -0.65 -1.11 0.00 0.00 175.55 174.25 3d82 s GLN 31 N -3.04 1.35 -0.22 -0.62 -0.21 -0.10 -4.33 119.66 112.49 3d82 s GLN 31 Ca 0.26 -0.97 -0.06 0.00 0.02 0.00 0.00 55.36 54.61 3d82 s GLN 31 Cb -0.08 -1.49 -0.03 0.00 1.00 0.00 0.00 33.01 32.41 3d82 s GLN 31 CO 0.16 0.38 0.03 -0.06 -2.12 0.00 0.00 175.29 173.68 3d82 s PHE 32 N -0.85 3.07 -0.05 0.91 0.40 -0.05 -2.47 117.98 118.94 3d82 s PHE 32 Ca 0.07 -0.41 0.03 0.00 -0.60 0.00 0.00 56.93 56.02 3d82 s PHE 32 Cb -0.09 -2.15 0.00 0.00 0.51 0.00 0.00 43.02 41.29 3d82 s PHE 32 CO 0.02 -0.27 -0.14 0.15 0.70 0.00 0.00 175.22 175.68 3d82 s LYS 33 N 1.22 1.65 -0.06 0.44 1.02 0.56 -0.48 119.74 124.08 3d82 s LYS 33 Ca 0.04 -0.49 -0.12 0.00 0.02 0.00 0.00 55.97 55.42 3d82 s LYS 33 Cb -0.15 -1.41 -0.05 0.00 -0.52 0.00 0.00 37.83 35.71 3d82 s LYS 33 CO 0.02 0.14 0.29 -0.51 -0.92 0.00 0.00 175.35 174.38 3d82 s LEU 34 N 0.29 4.43 0.01 3.17 1.43 0.03 -0.34 118.68 127.69 3d82 s LEU 34 Ca -0.08 0.74 -0.00 0.00 -1.03 0.00 0.00 54.13 53.76 3d82 s LEU 34 Cb -0.13 -2.37 -0.01 0.00 0.03 0.00 0.00 46.19 43.72 3d82 s LEU 34 CO 0.03 0.34 -0.01 -0.69 0.23 0.00 0.00 176.35 176.25 3d82 s VAL 35 N -0.96 0.03 -0.17 -1.59 1.01 -0.20 -0.75 120.40 117.78 3d82 s VAL 35 Ca 0.20 -0.27 -0.05 0.00 0.00 0.00 0.00 61.98 61.86 3d82 s VAL 35 Cb -0.15 -0.08 -0.03 0.00 0.00 0.00 0.00 36.38 36.12 3d82 s VAL 35 CO 0.09 -0.15 -0.01 -0.54 0.00 0.00 0.00 175.10 174.49 3d82 s LYS 36 N -0.43 3.71 0.07 2.72 1.02 -1.26 -0.99 119.74 124.58 3d82 s LYS 36 Ca -0.05 -0.49 0.04 0.00 0.02 0.00 0.00 55.97 55.49 3d82 s LYS 36 Cb -0.03 -3.00 -0.03 0.00 -0.52 0.00 0.00 37.83 34.25 3d82 s LYS 36 CO -0.00 0.19 -0.10 0.14 -0.92 0.00 0.00 175.35 174.65 3d82 s VAL 37 N 0.52 0.83 -0.20 3.17 -7.23 -0.30 -0.96 120.40 116.24 3d82 s VAL 37 Ca -0.02 -1.32 -0.27 0.00 -1.81 0.00 0.00 61.98 58.56 3d82 s VAL 37 Cb -0.14 -0.98 0.09 0.00 0.56 0.00 0.00 36.38 35.91 3d82 s VAL 37 CO 0.02 -0.39 0.84 -0.70 -0.31 0.00 0.00 175.10 174.56 3d82 s GLU 38 N -2.01 0.77 2.77 4.82 2.12 -1.26 -0.80 118.70 125.10 3d82 s GLU 38 Ca -0.03 0.55 0.00 0.00 0.36 0.00 0.00 54.97 55.86 3d82 s GLU 38 Cb -0.08 0.37 0.00 0.00 0.26 0.00 0.00 34.13 34.68 3d82 s GLU 38 CO 0.01 -0.17 0.00 0.41 -0.54 0.00 0.00 175.26 174.97 3d82 n GLY 39 N 1.75 -0.60 3.56 -1.50 0.00 0.11 -4.82 105.19 103.70 3d82 n GLY 39 Ca -0.14 -1.13 -0.31 0.00 0.00 0.00 0.00 46.02 44.43 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 2.39 0.00 1.61 2.02 -1.26 -1.15 118.70 122.31 3d82 s GLU 40 Ca 0.00 -0.82 0.00 0.00 0.02 0.00 0.00 54.97 54.17 3d82 s GLU 40 Cb 0.00 -2.40 0.00 0.00 0.10 0.00 0.00 34.13 31.83 3d82 s GLU 40 CO 0.00 0.57 0.00 0.34 0.02 0.00 0.00 175.26 176.19 3d82 n PHE 41 N 1.44 0.00 -4.42 1.61 7.35 -0.59 -5.06 117.46 117.80 3d82 n PHE 41 Ca -0.15 0.00 -0.24 0.00 -0.76 0.00 0.00 57.45 56.30 3d82 n PHE 41 Cb 0.52 0.00 -0.09 0.00 0.35 0.00 0.00 39.48 40.26 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 1.41 2.69 0.05 -2.13 -7.23 -1.26 -4.93 120.40 109.00 3d82 s VAL 42 Ca 0.00 -2.19 -0.31 0.00 -1.81 0.00 0.00 61.98 57.67 3d82 s VAL 42 Cb 0.00 -2.56 -0.06 0.00 0.56 0.00 0.00 36.38 34.32 3d82 s VAL 42 CO 0.00 -0.33 1.34 0.26 -0.31 0.00 0.00 175.10 176.06 3d82 s TRP 43 N -2.48 3.14 0.28 2.82 0.52 -1.26 -4.36 118.94 117.59 3d82 s TRP 43 Ca 0.32 1.00 -0.20 0.00 0.02 0.00 0.00 56.10 57.23 3d82 s TRP 43 Cb -0.03 -3.60 0.05 0.00 -1.15 0.00 0.00 33.47 28.74 3d82 s TRP 43 CO 0.17 -2.08 0.85 -3.38 0.02 0.00 0.00 176.95 172.53 3d82 s HIS 44 N 1.65 -0.02 0.15 -1.98 -3.43 -0.89 -4.96 115.29 105.82 3d82 s HIS 44 Ca 0.62 -0.49 -0.05 0.00 -0.80 0.00 0.00 55.06 54.34 3d82 s HIS 44 Cb -0.32 0.74 -0.02 0.00 -1.43 0.00 0.00 32.58 31.55 3d82 s HIS 44 CO 0.28 -1.23 0.18 -1.83 -2.00 0.00 0.00 174.74 170.15 3d82 s GLU 45 N -2.88 1.06 -0.35 -0.38 -1.05 -1.26 -1.26 118.70 112.57 3d82 s GLU 45 Ca 0.15 -1.29 0.01 0.00 -0.15 0.00 0.00 54.97 53.69 3d82 s GLU 45 Cb -0.04 0.32 0.10 0.00 -0.44 0.00 0.00 34.13 34.06 3d82 s GLU 45 CO 0.07 -0.35 0.09 -1.01 0.95 0.00 0.00 175.26 175.01 3d82 s HIS 46 N -4.00 3.65 0.44 4.83 3.76 -1.26 -4.99 115.29 117.72 3d82 s HIS 46 Ca 0.20 -2.72 0.18 0.00 -0.15 0.00 0.00 55.06 52.57 3d82 s HIS 46 Cb 0.05 -2.92 1.10 0.00 1.11 0.00 0.00 32.58 31.92 3d82 s HIS 46 CO 0.01 -0.95 2.00 0.00 -0.85 0.00 0.00 174.74 174.96 3d82 h ALA 47 N 7.78 1.57 -0.10 -1.40 0.00 -1.93 -0.01 119.26 125.17 3d82 h ALA 47 Ca -0.09 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.66 3d82 h ALA 47 Cb 1.03 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.79 3d82 h ALA 47 CO 0.57 0.22 0.00 -0.25 0.00 0.00 0.00 179.25 179.80 3d82 n ASP 48 N -4.14 2.04 -3.72 0.00 8.00 -1.26 -4.21 116.55 113.27 3d82 n ASP 48 Ca -0.02 -1.67 -0.14 0.00 0.71 0.00 0.00 54.79 53.66 3d82 n ASP 48 Cb 0.25 -0.07 -0.08 0.00 -0.02 0.00 0.00 41.12 41.20 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 -0.77 0.04 0.62 -3.53 -1.32 -1.24 -5.03 115.64 104.41 3d82 s THR 49 Ca 0.10 -0.33 -0.15 0.00 -1.21 0.00 0.00 61.69 60.10 3d82 s THR 49 Cb 0.06 -0.67 -0.02 0.00 -1.51 0.00 0.00 72.50 70.35 3d82 s THR 49 CO 0.08 -0.18 1.08 -1.81 -2.21 0.00 0.00 174.62 171.57 3d82 s ASP 50 N -1.08 5.52 -0.02 8.08 1.01 -1.26 -3.76 116.67 125.16 3d82 s ASP 50 Ca -0.11 1.87 0.03 0.00 0.71 0.00 0.00 52.55 55.04 3d82 s ASP 50 Cb -0.04 -2.54 0.00 0.00 1.01 0.00 0.00 42.92 41.35 3d82 s ASP 50 CO 0.05 -1.35 -0.09 -0.70 0.21 0.00 0.00 175.17 173.29 3d82 s GLU 51 N -4.14 0.88 -0.13 8.23 2.12 -0.60 -4.80 118.70 120.26 3d82 s GLU 51 Ca 0.64 -0.31 -0.03 0.00 0.36 0.00 0.00 54.97 55.64 3d82 s GLU 51 Cb -0.17 -0.83 -0.03 0.00 0.26 0.00 0.00 34.13 33.35 3d82 s GLU 51 CO 0.40 0.14 -0.02 0.08 -0.54 0.00 0.00 175.26 175.31 3d82 s VAL 52 N 0.07 4.08 -0.16 3.70 1.01 -1.06 0.22 120.40 128.27 3d82 s VAL 52 Ca -0.01 -0.31 -0.01 0.00 0.00 0.00 0.00 61.98 61.65 3d82 s VAL 52 Cb -0.07 -2.76 -0.01 0.00 0.00 0.00 0.00 36.38 33.54 3d82 s VAL 52 CO 0.00 0.53 -0.13 -0.36 0.00 0.00 0.00 175.10 175.15 3d82 s PHE 53 N -0.09 2.83 -0.16 5.22 0.40 -0.39 -2.48 117.98 123.32 3d82 s PHE 53 Ca 0.03 -0.93 0.02 0.00 -0.60 0.00 0.00 56.93 55.45 3d82 s PHE 53 Cb -0.13 -1.92 0.01 0.00 0.51 0.00 0.00 43.02 41.49 3d82 s PHE 53 CO 0.02 -0.42 -0.21 0.42 0.70 0.00 0.00 175.22 175.73 3d82 s ILE 54 N 0.82 2.10 0.60 0.64 1.01 -1.26 -0.96 121.20 124.15 3d82 s ILE 54 Ca -0.04 -0.95 -0.03 0.00 0.00 0.00 0.00 60.65 59.62 3d82 s ILE 54 Cb -0.15 -1.86 0.03 0.00 0.01 0.00 0.00 42.46 40.49 3d82 s ILE 54 CO 0.00 0.54 0.88 -0.69 0.00 0.00 0.00 174.94 175.67 3d82 s VAL 55 N 1.01 2.97 0.37 2.92 1.01 -0.36 -4.48 120.40 123.85 3d82 s VAL 55 Ca -0.02 -0.33 -0.27 0.00 0.00 0.00 0.00 61.98 61.37 3d82 s VAL 55 Cb -0.14 -3.18 -0.09 0.00 0.00 0.00 0.00 36.38 32.96 3d82 s VAL 55 CO -0.06 -0.17 1.23 -0.70 0.00 0.00 0.00 175.10 175.40 3d82 s GLU 57 N -4.97 4.15 0.61 2.72 2.12 -0.73 -1.06 118.70 121.54 3d82 s GLU 57 Ca 0.56 2.01 0.00 0.00 0.36 0.00 0.00 54.97 57.91 3d82 s GLU 57 Cb -0.10 -2.84 0.00 0.00 0.26 0.00 0.00 34.13 31.45 3d82 s GLU 57 CO 0.42 -0.29 0.00 0.41 -0.54 0.00 0.00 175.26 175.26 3d82 n GLY 58 N 0.74 -1.74 2.78 -1.50 0.00 -1.26 -0.20 105.19 104.00 3d82 n GLY 58 Ca 0.03 -1.79 -0.23 0.00 0.00 0.00 0.00 46.02 44.02 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 0.41 0.00 2.61 2.01 -1.26 -3.03 115.64 116.38 3d82 s THR 59 Ca 0.00 0.09 0.02 0.00 0.31 0.00 0.00 61.69 62.11 3d82 s THR 59 Cb 0.00 -0.55 -0.04 0.00 0.01 0.00 0.00 72.50 71.92 3d82 s THR 59 CO 0.00 0.26 -0.01 -0.22 -0.69 0.00 0.00 174.62 173.96 3d82 s LEU 60 N 1.90 3.45 0.10 4.42 2.96 -0.06 -4.43 118.68 127.03 3d82 s LEU 60 Ca 0.04 -0.04 0.10 0.00 -0.22 0.00 0.00 54.13 54.01 3d82 s LEU 60 Cb -0.12 -1.99 -0.04 0.00 0.50 0.00 0.00 46.19 44.54 3d82 s LEU 60 CO -0.05 0.28 -0.23 -1.10 -1.32 0.00 0.00 176.35 173.92 3d82 s GLN 61 N -1.57 1.66 -0.11 1.98 -0.21 -1.26 0.02 119.66 120.17 3d82 s GLN 61 Ca 0.19 -1.22 -0.00 0.00 0.02 0.00 0.00 55.36 54.36 3d82 s GLN 61 Cb -0.11 -2.01 0.02 0.00 1.00 0.00 0.00 33.01 31.91 3d82 s GLN 61 CO 0.10 0.48 -0.09 0.42 -2.12 0.00 0.00 175.29 174.08 3d82 s ILE 62 N -1.03 1.10 0.00 1.08 1.01 -0.46 -4.42 121.20 118.47 3d82 s ILE 62 Ca 0.15 -0.34 -0.23 0.00 0.00 0.00 0.00 60.65 60.22 3d82 s ILE 62 Cb -0.10 -1.09 -0.05 0.00 0.01 0.00 0.00 42.46 41.23 3d82 s ILE 62 CO 0.07 0.38 0.70 0.00 0.00 0.00 0.00 174.94 176.08 3d82 s ALA 63 N 1.57 3.40 0.45 9.38 0.00 -0.38 -0.99 121.76 135.19 3d82 s ALA 63 Ca 0.03 0.16 0.05 0.00 0.00 0.00 0.00 51.96 52.21 3d82 s ALA 63 Cb -0.13 -2.91 -0.05 0.00 0.00 0.00 0.00 23.12 20.04 3d82 s ALA 63 CO -0.07 0.05 0.08 -0.06 0.00 0.00 0.00 175.76 175.76 3d82 s PHE 64 N 0.13 2.28 0.26 0.00 0.40 0.10 -1.28 117.98 119.87 3d82 s PHE 64 Ca 0.36 -0.75 -0.03 0.00 -0.60 0.00 0.00 56.93 55.91 3d82 s PHE 64 Cb -0.19 -1.78 0.52 0.00 0.51 0.00 0.00 43.02 42.08 3d82 s PHE 64 CO 0.20 0.26 1.69 -0.09 0.70 0.00 0.00 175.22 177.97 3d82 h ARG 65 N 1.49 0.30 -0.01 0.44 2.43 -1.99 -3.16 114.38 113.88 3d82 h ARG 65 Ca -0.43 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 58.72 3d82 h ARG 65 Cb 1.27 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 30.75 3d82 h ARG 65 CO 0.75 0.20 0.00 -0.25 -1.51 0.00 0.00 179.97 179.16 3d82 n ASP 66 N -5.13 1.30 -3.47 -3.80 8.00 -1.26 -5.07 116.55 107.12 3d82 n ASP 66 Ca 0.16 -1.17 -0.12 0.00 0.71 0.00 0.00 54.79 54.37 3d82 n ASP 66 Cb 0.50 -0.00 -0.03 0.00 -0.02 0.00 0.00 41.12 41.57 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 -0.28 1.09 -0.05 -1.24 -2.07 -1.20 -5.16 119.66 110.76 3d82 s GLN 67 Ca 0.03 -0.27 0.02 0.00 -1.82 0.00 0.00 55.36 53.32 3d82 s GLN 67 Cb 0.02 0.50 -0.03 0.00 -1.09 0.00 0.00 33.01 32.42 3d82 s GLN 67 CO 0.04 -0.45 -0.08 -0.80 -1.32 0.00 0.00 175.29 172.68 3d82 s ASN 68 N -2.33 4.57 0.18 12.60 0.01 -1.26 0.03 114.94 128.74 3d82 s ASN 68 Ca -0.00 -0.07 0.08 0.00 -0.71 0.00 0.00 52.86 52.15 3d82 s ASN 68 Cb -0.01 -1.11 -0.04 0.00 0.41 0.00 0.00 41.25 40.50 3d82 s ASN 68 CO -0.07 0.34 -0.02 0.27 -1.51 0.00 0.00 177.10 176.10 3d82 s ILE 69 N -0.85 3.58 -0.09 0.60 -4.36 -0.16 -4.97 121.20 114.95 3d82 s ILE 69 Ca 0.14 -1.49 0.04 0.00 -0.26 0.00 0.00 60.65 59.08 3d82 s ILE 69 Cb -0.11 -2.80 -0.00 0.00 1.25 0.00 0.00 42.46 40.80 3d82 s ILE 69 CO 0.03 -0.11 -0.23 -0.89 0.24 0.00 0.00 174.94 173.98 3d82 s THR 70 N -1.74 1.93 -0.10 8.37 2.01 -1.26 -1.36 115.64 123.50 3d82 s THR 70 Ca 0.27 -0.96 0.04 0.00 0.31 0.00 0.00 61.69 61.35 3d82 s THR 70 Cb -0.09 -1.67 -0.00 0.00 0.01 0.00 0.00 72.50 70.75 3d82 s THR 70 CO 0.18 0.53 -0.24 -0.76 -0.69 0.00 0.00 174.62 173.64 3d82 s LEU 71 N 0.27 2.11 0.45 4.42 1.43 0.10 -5.00 118.68 122.46 3d82 s LEU 71 Ca -0.15 -0.55 0.08 0.00 -1.03 0.00 0.00 54.13 52.48 3d82 s LEU 71 Cb -0.17 -1.41 0.01 0.00 0.03 0.00 0.00 46.19 44.65 3d82 s LEU 71 CO 0.07 0.16 0.49 -1.10 0.23 0.00 0.00 176.35 176.20 3d82 s GLN 72 N 0.31 2.55 0.23 1.70 -1.52 -1.26 -0.88 119.66 120.79 3d82 s GLN 72 Ca -0.18 -1.52 -0.31 0.00 -1.95 0.00 0.00 55.36 51.39 3d82 s GLN 72 Cb -0.18 -2.48 -0.13 0.00 -0.22 0.00 0.00 33.01 30.00 3d82 s GLN 72 CO 0.09 -0.35 1.45 0.00 -0.25 0.00 0.00 175.29 176.23 3d82 n ALA 73 N -1.74 1.28 -1.60 6.09 0.00 -1.17 -2.04 120.51 121.32 3d82 n ALA 73 Ca 0.06 0.41 -0.00 0.00 0.00 0.00 0.00 53.44 53.91 3d82 n ALA 73 Cb 0.61 -2.30 -0.00 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 2.34 0.37 3.40 0.00 0.00 -0.23 -5.03 105.19 106.05 3d82 n GLY 74 Ca 0.12 -0.97 -0.22 0.00 0.00 0.00 0.00 46.02 44.95 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 -3.20 1.82 -0.30 1.61 2.02 -0.87 -5.03 118.70 114.76 3d82 s GLU 75 Ca 0.00 -2.08 -0.26 0.00 0.02 0.00 0.00 54.97 52.65 3d82 s GLU 75 Cb 0.00 -0.17 0.19 0.00 0.10 0.00 0.00 34.13 34.25 3d82 s GLU 75 CO 0.00 -0.54 1.43 -0.47 0.02 0.00 0.00 175.26 175.70 3d82 s TYR 77 N -3.36 -0.05 -0.29 1.61 5.04 -0.14 -1.22 117.35 118.94 3d82 s TYR 77 Ca 0.32 0.11 -0.09 0.00 -2.44 0.00 0.00 57.07 54.96 3d82 s TYR 77 Cb 0.03 0.49 -0.01 0.00 0.35 0.00 0.00 41.96 42.81 3d82 s TYR 77 CO 0.20 -0.03 0.13 0.08 -1.34 0.00 0.00 175.55 174.59 3d82 s VAL 78 N -0.20 4.53 -0.44 3.14 1.01 -1.26 -1.26 120.40 125.93 3d82 s VAL 78 Ca 0.08 -0.35 -0.27 0.00 0.00 0.00 0.00 61.98 61.44 3d82 s VAL 78 Cb -0.04 -3.26 0.02 0.00 0.00 0.00 0.00 36.38 33.10 3d82 s VAL 78 CO -0.14 0.14 0.99 -0.63 0.00 0.00 0.00 175.10 175.46 3d82 s ILE 79 N 1.61 4.43 0.60 2.22 -1.09 0.13 -4.93 121.20 124.18 3d82 s ILE 79 Ca 0.05 1.04 -0.18 0.00 -2.23 0.00 0.00 60.65 59.33 3d82 s ILE 79 Cb -0.17 -4.46 -0.03 0.00 -1.58 0.00 0.00 42.46 36.23 3d82 s ILE 79 CO 0.06 -0.79 1.20 -2.84 -1.23 0.00 0.00 174.94 171.33 3d82 s PRO 80 N 3.88 2.93 0.33 2.79 0.02 -1.26 -1.56 135.00 142.13 3d82 s PRO 80 Ca 0.41 1.78 -0.28 0.00 0.02 0.00 0.00 61.00 62.93 3d82 s PRO 80 Cb -0.10 -1.93 -0.12 0.00 0.02 0.00 0.00 34.50 32.37 3d82 s PRO 80 CO 0.25 -1.23 1.28 0.36 -0.33 0.00 0.00 177.00 177.33 3d82 n LYS 81 N -1.70 2.08 -0.23 5.54 2.85 -1.25 -2.26 118.16 123.18 3d82 n LYS 81 Ca 0.13 0.73 0.00 0.00 -1.05 0.00 0.00 58.31 58.12 3d82 n LYS 81 Cb 0.50 -2.30 0.00 0.00 -0.65 0.00 0.00 35.03 32.58 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 0.85 2.09 3.64 2.58 0.00 -0.02 -4.98 105.19 109.35 3d82 n GLY 82 Ca 0.05 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 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 -3.08 4.92 0.24 1.61 1.01 -0.96 -4.89 120.40 119.24 3d82 s VAL 83 Ca 0.00 1.35 -0.30 0.00 0.00 0.00 0.00 61.98 63.03 3d82 s VAL 83 Cb 0.00 -4.02 -0.09 0.00 0.00 0.00 0.00 36.38 32.27 3d82 s VAL 83 CO 0.00 -0.01 1.30 -1.61 0.00 0.00 0.00 175.10 174.78 3d82 s GLU 84 N 2.58 4.40 0.15 2.72 2.02 -1.26 -4.59 118.70 124.72 3d82 s GLU 84 Ca 0.31 2.08 -0.18 0.00 0.02 0.00 0.00 54.97 57.19 3d82 s GLU 84 Cb -0.15 -3.16 0.04 0.00 0.10 0.00 0.00 34.13 30.95 3d82 s GLU 84 CO 0.08 -0.20 0.48 -3.38 0.02 0.00 0.00 175.26 172.26 3d82 s HIS 85 N -0.26 -0.28 -0.30 1.61 -3.43 -0.39 -4.47 115.29 107.77 3d82 s HIS 85 Ca 0.54 -0.02 -0.03 0.00 -0.80 0.00 0.00 55.06 54.75 3d82 s HIS 85 Cb -0.37 0.37 0.10 0.00 -1.43 0.00 0.00 32.58 31.26 3d82 s HIS 85 CO 0.42 -0.79 0.12 0.21 -2.00 0.00 0.00 174.74 172.70 3d82 s LYS 86 N -3.81 0.38 1.15 -0.38 2.20 -0.40 -2.09 119.74 116.80 3d82 s LYS 86 Ca 0.04 -0.75 -0.14 0.00 -0.36 0.00 0.00 55.97 54.75 3d82 s LYS 86 Cb 0.00 -1.45 0.27 0.00 -1.51 0.00 0.00 37.83 35.15 3d82 s LYS 86 CO -0.10 -1.02 1.04 -2.14 -0.36 0.00 0.00 175.35 172.77 3d82 s PRO 87 N 1.88 -0.81 -0.30 4.03 0.02 -1.26 -1.25 135.00 137.32 3d82 s PRO 87 Ca 0.10 0.55 -0.16 0.00 0.02 0.00 0.00 61.00 61.51 3d82 s PRO 87 Cb -0.17 -1.59 0.18 0.00 0.02 0.00 0.00 34.50 32.94 3d82 s PRO 87 CO -0.31 -3.58 1.12 0.00 -0.33 0.00 0.00 177.00 173.90 3d82 s ALA 89 N -2.65 -2.67 0.20 -1.55 0.00 -0.30 -1.55 121.76 113.24 3d82 s ALA 89 Ca 0.68 2.03 -0.10 0.00 0.00 0.00 0.00 51.96 54.57 3d82 s ALA 89 Cb -0.21 -1.97 0.12 0.00 0.00 0.00 0.00 23.12 21.06 3d82 s ALA 89 CO 0.61 -0.58 1.76 0.87 0.00 0.00 0.00 175.76 178.43 3d82 h LYS 90 N 6.26 1.05 -5.26 0.00 6.56 -1.85 0.32 116.57 123.66 3d82 h LYS 90 Ca -0.22 -0.18 -0.53 0.00 -1.06 0.00 0.00 60.65 58.65 3d82 h LYS 90 Cb 1.15 -0.18 -0.13 0.00 -0.57 0.00 0.00 32.23 32.50 3d82 h LYS 90 CO 0.16 0.86 -0.58 -1.21 -2.06 0.00 0.00 179.45 176.62 3d82 s GLU 91 N -5.59 1.81 0.21 3.15 2.02 -1.26 -4.68 118.70 114.36 3d82 s GLU 91 Ca -0.13 -2.04 -0.32 0.00 0.02 0.00 0.00 54.97 52.50 3d82 s GLU 91 Cb 0.14 -1.01 -0.14 0.00 0.10 0.00 0.00 34.13 33.23 3d82 s GLU 91 CO 0.82 -0.24 1.44 -1.91 0.02 0.00 0.00 175.26 175.39 3d82 n GLU 92 N -0.83 2.00 -4.46 1.61 2.13 -1.26 -4.66 120.64 115.17 3d82 n GLU 92 Ca -0.05 0.72 -0.22 0.00 0.66 0.00 0.00 57.16 58.27 3d82 n GLU 92 Cb 0.66 -2.39 -0.16 0.00 0.27 0.00 0.00 31.44 29.82 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 0.39 3.71 0.00 0.00 1.02 0.72 -1.15 119.74 124.44 3d82 s LYS 94 Ca -0.07 -0.48 0.00 0.00 0.02 0.00 0.00 55.97 55.44 3d82 s LYS 94 Cb -0.12 -3.65 0.00 0.00 -0.52 0.00 0.00 37.83 33.54 3d82 s LYS 94 CO 0.01 -0.28 0.00 0.44 -0.92 0.00 0.00 175.35 174.60 3d82 n ILE 95 N 5.05 0.00 -3.64 2.17 -5.35 -0.16 -1.77 119.36 115.66 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 1.81 0.00 -0.10 7.28 1.01 0.54 -1.03 121.20 130.71 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 -0.11 -0.63 0.00 0.00 0.00 174.94 174.20 3d82 s ILE 98 N 0.17 1.15 0.15 2.92 1.01 -1.03 -0.33 121.20 125.25 3d82 s ILE 98 Ca 0.04 -0.42 -0.24 0.00 0.00 0.00 0.00 60.65 60.02 3d82 s ILE 98 Cb -0.05 -1.10 0.06 0.00 0.01 0.00 0.00 42.46 41.39 3d82 s ILE 98 CO -0.07 0.37 0.75 -1.83 0.00 0.00 0.00 174.94 174.16 3d82 s GLU 99 N 1.19 1.29 0.57 2.79 -1.05 -1.03 -2.55 118.70 119.91 3d82 s GLU 99 Ca -0.04 -0.59 -0.20 0.00 -0.15 0.00 0.00 54.97 53.98 3d82 s GLU 99 Cb -0.14 0.52 -0.04 0.00 -0.44 0.00 0.00 34.13 34.03 3d82 s GLU 99 CO -0.03 -0.58 1.30 -2.14 0.95 0.00 0.00 175.26 174.77 3d82 s PRO 100 N -3.58 3.00 0.00 -4.83 0.02 -1.26 -0.93 135.00 127.43 3d82 s PRO 100 Ca 0.06 2.09 0.12 0.00 0.02 0.00 0.00 61.00 63.29 3d82 s PRO 100 Cb -0.02 -2.11 0.71 0.00 0.02 0.00 0.00 34.50 33.10 3d82 s PRO 100 CO -0.05 -1.25 1.14 0.54 -0.33 0.00 0.00 177.00 177.05