#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 0.23 1.61 -0.06 -1.26 -4.27 117.38 113.64 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 -0.15 0.85 0.00 -4.06 0.00 0.00 30.24 26.88 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 -0.00 1.69 1.35 -2.10 -0.91 112.91 113.43 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 0.88 0.00 0.00 -1.73 0.00 0.00 68.15 67.30 3d82 h THR 3 CO 0.00 0.00 -0.03 0.29 -0.25 0.00 0.00 175.52 175.53 3d82 n LYS 4 N -3.82 0.93 -2.26 4.72 4.01 -1.26 -4.87 118.16 115.61 3d82 n LYS 4 Ca 0.00 -0.22 -0.42 0.00 -0.51 0.00 0.00 58.31 57.16 3d82 n LYS 4 Cb 0.25 -1.50 -0.03 0.00 -0.51 0.00 0.00 35.03 33.25 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 -2.22 3.62 -0.22 -0.18 1.01 -0.35 -5.01 120.40 117.05 3d82 s VAL 5 Ca 0.38 1.14 -0.07 0.00 0.00 0.00 0.00 61.98 63.43 3d82 s VAL 5 Cb 0.21 -3.73 -0.03 0.00 0.00 0.00 0.00 36.38 32.83 3d82 s VAL 5 CO 0.41 0.07 0.06 -0.63 0.00 0.00 0.00 175.10 175.01 3d82 s ILE 6 N 1.33 4.41 -0.27 2.22 1.09 -1.26 -5.08 121.20 123.64 3d82 s ILE 6 Ca 0.62 -0.15 -0.08 0.00 -1.10 0.00 0.00 60.65 59.95 3d82 s ILE 6 Cb -0.33 -3.03 -0.02 0.00 -1.06 0.00 0.00 42.46 38.01 3d82 s ILE 6 CO 0.29 0.38 0.09 0.21 -0.10 0.00 0.00 174.94 175.81 3d82 s ASN 7 N 1.20 5.25 0.19 3.58 3.84 -1.26 -5.01 114.94 122.72 3d82 s ASN 7 Ca 0.04 -0.30 -0.12 0.00 0.21 0.00 0.00 52.86 52.69 3d82 s ASN 7 Cb -0.14 -1.94 0.13 0.00 -0.55 0.00 0.00 41.25 38.74 3d82 s ASN 7 CO 0.03 -0.08 1.82 -0.26 -2.79 0.00 0.00 177.10 175.82 3d82 h PHE 8 N 8.26 0.62 -0.64 0.43 0.04 -1.99 -1.97 116.94 121.70 3d82 h PHE 8 Ca -0.36 0.02 0.03 0.00 2.80 0.00 0.00 57.97 60.46 3d82 h PHE 8 Cb 1.17 -0.20 -0.04 0.00 2.20 0.00 0.00 35.95 39.08 3d82 h PHE 8 CO 0.67 0.34 0.38 -0.91 -0.60 0.00 0.00 178.31 178.19 3d82 h ASN 9 N 0.65 0.61 -0.39 2.17 2.35 -1.99 -0.13 115.58 118.86 3d82 h ASN 9 Ca 0.23 0.01 0.04 0.00 -0.55 0.00 0.00 56.30 56.02 3d82 h ASN 9 Cb 0.05 -0.12 -0.04 0.00 0.05 0.00 0.00 38.32 38.26 3d82 h ASN 9 CO -0.11 0.42 0.17 -0.78 -1.65 0.00 0.00 177.43 175.48 3d82 h ASP 10 N 0.74 0.23 -0.34 5.81 3.58 -1.84 -1.30 116.42 123.31 3d82 h ASP 10 Ca 0.26 0.03 -0.11 0.00 0.42 0.00 0.00 57.03 57.63 3d82 h ASP 10 Cb 0.05 -0.01 -0.01 0.00 1.72 0.00 0.00 39.33 41.09 3d82 h ASP 10 CO -0.12 0.17 -0.22 0.11 -2.88 0.00 0.00 179.24 176.31 3d82 h LYS 11 N 0.36 0.75 -0.30 0.28 1.79 -1.00 -2.97 116.57 115.48 3d82 h LYS 11 Ca 0.17 -0.35 -0.01 0.00 -2.18 0.00 0.00 60.65 58.28 3d82 h LYS 11 Cb 0.11 -0.01 -0.02 0.00 -1.58 0.00 0.00 32.23 30.73 3d82 h LYS 11 CO -0.14 0.97 0.15 0.74 -1.08 0.00 0.00 179.45 180.09 3d82 h PHE 12 N 0.53 0.40 0.00 -1.35 0.04 -0.85 -2.48 116.94 113.23 3d82 h PHE 12 Ca 0.07 -0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.84 3d82 h PHE 12 Cb 0.77 -0.13 0.00 0.00 2.20 0.00 0.00 35.95 38.79 3d82 h PHE 12 CO 0.06 0.30 0.00 0.66 -0.60 0.00 0.00 178.31 178.73 3d82 h SER 13 N 0.41 0.00 0.81 2.17 4.64 -1.08 -3.18 113.55 117.33 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 0.04 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.13 3d82 h SER 13 CO -0.02 0.00 0.00 0.18 -0.87 0.00 0.00 176.83 176.12 3d82 n LEU 14 N -2.66 0.60 -3.76 5.97 4.77 -0.93 -4.84 117.00 116.16 3d82 n LEU 14 Ca 0.02 0.63 -0.13 0.00 -0.03 0.00 0.00 56.01 56.50 3d82 n LEU 14 Cb 0.29 -0.53 -0.09 0.00 -2.33 0.00 0.00 43.42 40.77 3d82 n LEU 14 CO 0.25 -0.46 0.02 0.72 -1.33 0.00 0.00 177.39 176.58 3d82 s PHE 15 N -3.25 -0.18 -0.21 -1.77 -0.71 -1.20 -5.04 117.98 105.62 3d82 s PHE 15 Ca 0.06 0.28 0.05 0.00 -1.04 0.00 0.00 56.93 56.27 3d82 s PHE 15 Cb 0.10 0.10 -0.05 0.00 -1.21 0.00 0.00 43.02 41.95 3d82 s PHE 15 CO 0.41 -0.39 0.19 0.09 -1.34 0.00 0.00 175.22 174.19 3d82 n ASN 16 N 1.31 0.48 -4.73 1.98 3.02 -1.26 -4.95 115.26 111.10 3d82 n ASN 16 Ca -0.21 -0.57 -0.42 0.00 -0.03 0.00 0.00 54.58 53.35 3d82 n ASN 16 Cb 0.56 1.02 -0.03 0.00 -0.61 0.00 0.00 39.78 40.72 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 -1.50 4.23 0.44 3.52 2.00 -1.26 -5.00 119.66 122.09 3d82 s GLN 17 Ca 0.02 2.35 -0.06 0.00 -2.00 0.00 0.00 55.36 55.66 3d82 s GLN 17 Cb 0.04 -3.12 -0.04 0.00 0.80 0.00 0.00 33.01 30.68 3d82 s GLN 17 CO 0.19 -0.52 0.75 -1.01 -0.50 0.00 0.00 175.29 174.20 3d82 s HIS 18 N 0.49 3.54 -1.15 1.67 3.76 -1.26 -4.38 115.29 117.96 3d82 s HIS 18 Ca 0.64 0.80 0.00 0.00 -0.15 0.00 0.00 55.06 56.35 3d82 s HIS 18 Cb -0.43 -2.28 0.00 0.00 1.11 0.00 0.00 32.58 30.98 3d82 s HIS 18 CO 0.38 -0.18 0.00 0.91 -0.85 0.00 0.00 174.74 175.00 3d82 n TRP 19 N -1.97 -1.34 -3.69 1.40 7.02 0.42 -4.92 117.44 114.37 3d82 n TRP 19 Ca 0.00 0.00 -0.29 0.00 -1.02 0.00 0.00 57.50 56.19 3d82 n TRP 19 Cb 0.55 -2.89 -0.13 0.00 -2.42 0.00 0.00 31.31 26.42 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 -2.03 3.52 0.28 -0.99 0.01 -1.26 -5.07 113.70 108.16 3d82 s SER 20 Ca 0.00 -2.71 -0.30 0.00 1.31 0.00 0.00 55.95 54.25 3d82 s SER 20 Cb 0.00 -0.99 -0.11 0.00 0.21 0.00 0.00 66.02 65.13 3d82 s SER 20 CO 0.00 -0.25 1.49 -2.84 0.41 0.00 0.00 173.24 172.05 3d82 s PRO 21 N 0.26 4.21 -0.23 12.44 0.02 -1.26 -4.77 135.00 145.67 3d82 s PRO 21 Ca 0.19 2.41 -0.05 0.00 0.02 0.00 0.00 61.00 63.57 3d82 s PRO 21 Cb -0.21 -3.07 -0.01 0.00 0.02 0.00 0.00 34.50 31.23 3d82 s PRO 21 CO -0.02 -0.49 -0.01 1.03 -0.33 0.00 0.00 177.00 177.18 3d82 s ARG 22 N -0.61 3.46 -0.18 5.54 1.81 0.53 -4.90 118.95 124.59 3d82 s ARG 22 Ca 0.60 -0.58 -0.29 0.00 -1.72 0.00 0.00 55.73 53.73 3d82 s ARG 22 Cb -0.44 -3.09 -0.03 0.00 -0.45 0.00 0.00 34.95 30.93 3d82 s ARG 22 CO 0.47 -0.19 1.59 0.08 -0.68 0.00 0.00 175.30 176.57 3d82 s VAL 23 N 1.50 3.73 -0.08 3.52 1.01 -1.26 -0.78 120.40 128.04 3d82 s VAL 23 Ca 0.06 0.84 0.20 0.00 0.00 0.00 0.00 61.98 63.07 3d82 s VAL 23 Cb -0.14 -3.69 -0.30 0.00 0.00 0.00 0.00 36.38 32.25 3d82 s VAL 23 CO -0.01 -0.24 0.46 2.30 0.00 0.00 0.00 175.10 177.61 3d82 n ILE 24 N 6.13 0.00 -3.50 2.22 -5.35 0.15 -4.97 119.36 114.05 3d82 n ILE 24 Ca 0.18 -0.42 -0.11 0.00 -0.27 0.00 0.00 62.75 62.13 3d82 n ILE 24 Cb 0.45 0.11 -0.02 0.00 -1.74 0.00 0.00 39.64 38.44 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 -3.33 -1.54 0.24 -1.28 0.00 -1.19 -5.00 121.76 109.65 3d82 s ALA 25 Ca -0.06 0.36 0.02 0.00 0.00 0.00 0.00 51.96 52.28 3d82 s ALA 25 Cb 0.13 0.87 -0.01 0.00 0.00 0.00 0.00 23.12 24.11 3d82 s ALA 25 CO 0.82 -0.82 0.09 0.39 0.00 0.00 0.00 175.76 176.24 3d82 n GLU 26 N -0.39 0.72 0.00 0.00 1.02 -1.26 -1.43 120.64 119.30 3d82 n GLU 26 Ca -0.15 -2.00 0.00 0.00 -0.02 0.00 0.00 57.16 54.99 3d82 n GLU 26 Cb 0.64 1.10 0.00 0.00 -0.02 0.00 0.00 31.44 33.16 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 -1.76 0.00 -1.58 1.62 3.02 -1.26 -5.00 115.26 110.31 3d82 n ASN 28 Ca -0.03 0.00 -0.01 0.00 -0.03 0.00 0.00 54.58 54.50 3d82 n ASN 28 Cb 0.36 0.00 0.24 0.00 -0.61 0.00 0.00 39.78 39.76 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 4.07 -4.67 6.41 5.75 -1.26 -4.91 116.55 121.94 3d82 n ASP 29 Ca 0.00 -2.78 -0.26 0.00 -0.01 0.00 0.00 54.79 51.74 3d82 n ASP 29 Cb 0.00 -0.66 -0.07 0.00 -1.03 0.00 0.00 41.12 39.36 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 -2.24 2.83 0.01 2.11 1.51 -1.26 -0.20 117.35 120.11 3d82 s TYR 30 Ca 0.38 -0.15 0.06 0.00 -1.01 0.00 0.00 57.07 56.35 3d82 s TYR 30 Cb 0.30 -1.34 -0.02 0.00 -0.11 0.00 0.00 41.96 40.79 3d82 s TYR 30 CO 0.10 0.54 -0.18 -0.65 -1.11 0.00 0.00 175.55 174.25 3d82 s GLN 31 N -3.14 1.33 -0.21 -0.62 -0.21 -0.50 -4.38 119.66 111.93 3d82 s GLN 31 Ca 0.29 -0.76 -0.08 0.00 0.02 0.00 0.00 55.36 54.83 3d82 s GLN 31 Cb -0.09 -1.35 -0.04 0.00 1.00 0.00 0.00 33.01 32.53 3d82 s GLN 31 CO 0.19 0.36 0.07 -0.06 -2.12 0.00 0.00 175.29 173.73 3d82 s PHE 32 N -0.62 3.17 -0.04 0.91 0.40 -0.51 -2.65 117.98 118.65 3d82 s PHE 32 Ca 0.06 -0.12 0.03 0.00 -0.60 0.00 0.00 56.93 56.30 3d82 s PHE 32 Cb -0.08 -2.16 0.00 0.00 0.51 0.00 0.00 43.02 41.30 3d82 s PHE 32 CO 0.00 -0.07 -0.12 0.15 0.70 0.00 0.00 175.22 175.88 3d82 s LYS 33 N 0.96 1.32 -0.10 0.44 1.02 0.40 -0.68 119.74 123.10 3d82 s LYS 33 Ca 0.04 -0.42 -0.08 0.00 0.02 0.00 0.00 55.97 55.54 3d82 s LYS 33 Cb -0.14 -1.18 -0.04 0.00 -0.52 0.00 0.00 37.83 35.95 3d82 s LYS 33 CO 0.03 0.14 0.17 -0.51 -0.92 0.00 0.00 175.35 174.26 3d82 s LEU 34 N 0.21 4.40 0.00 3.17 1.43 0.04 -0.21 118.68 127.72 3d82 s LEU 34 Ca -0.05 0.52 -0.01 0.00 -1.03 0.00 0.00 54.13 53.56 3d82 s LEU 34 Cb -0.11 -2.16 -0.01 0.00 0.03 0.00 0.00 46.19 43.94 3d82 s LEU 34 CO 0.01 0.39 0.02 -0.69 0.23 0.00 0.00 176.35 176.31 3d82 s VAL 35 N -1.06 0.05 -0.19 -1.59 1.01 -0.20 -0.35 120.40 118.07 3d82 s VAL 35 Ca 0.17 -0.39 -0.05 0.00 0.00 0.00 0.00 61.98 61.70 3d82 s VAL 35 Cb -0.13 -0.16 -0.03 0.00 0.00 0.00 0.00 36.38 36.06 3d82 s VAL 35 CO 0.06 -0.22 0.01 -0.54 0.00 0.00 0.00 175.10 174.42 3d82 s LYS 36 N -0.64 3.70 0.04 2.72 1.02 -1.26 -1.06 119.74 124.26 3d82 s LYS 36 Ca -0.07 -0.48 0.05 0.00 0.02 0.00 0.00 55.97 55.49 3d82 s LYS 36 Cb -0.04 -3.09 -0.02 0.00 -0.52 0.00 0.00 37.83 34.15 3d82 s LYS 36 CO -0.00 0.10 -0.14 0.14 -0.92 0.00 0.00 175.35 174.52 3d82 s VAL 37 N 0.79 1.14 -0.22 3.17 -7.23 -0.21 -0.44 120.40 117.40 3d82 s VAL 37 Ca 0.01 -1.04 -0.20 0.00 -1.81 0.00 0.00 61.98 58.94 3d82 s VAL 37 Cb -0.14 -1.03 0.06 0.00 0.56 0.00 0.00 36.38 35.82 3d82 s VAL 37 CO 0.02 -0.01 0.59 -0.70 -0.31 0.00 0.00 175.10 174.69 3d82 s GLU 38 N -1.21 0.68 1.83 4.82 2.12 -1.26 -0.56 118.70 125.12 3d82 s GLU 38 Ca 0.01 0.85 0.00 0.00 0.36 0.00 0.00 54.97 56.19 3d82 s GLU 38 Cb -0.08 0.31 0.00 0.00 0.26 0.00 0.00 34.13 34.62 3d82 s GLU 38 CO 0.01 -0.09 0.00 0.41 -0.54 0.00 0.00 175.26 175.05 3d82 n GLY 39 N 2.93 -1.35 3.74 -1.50 0.00 0.10 -4.84 105.19 104.28 3d82 n GLY 39 Ca -0.15 -1.39 -0.31 0.00 0.00 0.00 0.00 46.02 44.17 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 2.84 0.00 1.61 2.02 -1.26 -1.02 118.70 122.88 3d82 s GLU 40 Ca 0.00 -0.66 0.00 0.00 0.02 0.00 0.00 54.97 54.33 3d82 s GLU 40 Cb 0.00 -2.71 0.00 0.00 0.10 0.00 0.00 34.13 31.52 3d82 s GLU 40 CO 0.00 0.59 0.00 0.34 0.02 0.00 0.00 175.26 176.21 3d82 n PHE 41 N 0.79 0.00 -4.31 1.61 7.35 -0.58 -5.05 117.46 117.28 3d82 n PHE 41 Ca -0.11 0.00 -0.18 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 2.17 1.59 -0.04 -2.13 -7.23 -1.26 -4.96 120.40 108.54 3d82 s VAL 42 Ca 0.00 -2.10 -0.30 0.00 -1.81 0.00 0.00 61.98 57.77 3d82 s VAL 42 Cb 0.00 -1.93 -0.04 0.00 0.56 0.00 0.00 36.38 34.97 3d82 s VAL 42 CO 0.00 -0.58 1.31 0.26 -0.31 0.00 0.00 175.10 175.78 3d82 s TRP 43 N -2.85 2.99 0.29 2.82 0.52 -1.26 -4.41 118.94 117.04 3d82 s TRP 43 Ca 0.19 1.00 -0.19 0.00 0.02 0.00 0.00 56.10 57.12 3d82 s TRP 43 Cb -0.01 -3.55 0.02 0.00 -1.15 0.00 0.00 33.47 28.78 3d82 s TRP 43 CO 0.05 -1.92 0.70 -3.38 0.02 0.00 0.00 176.95 172.43 3d82 s HIS 44 N 2.42 -0.06 0.16 -1.98 -3.43 -1.00 -4.95 115.29 106.45 3d82 s HIS 44 Ca 0.60 -0.42 -0.05 0.00 -0.80 0.00 0.00 55.06 54.39 3d82 s HIS 44 Cb -0.28 0.67 -0.02 0.00 -1.43 0.00 0.00 32.58 31.51 3d82 s HIS 44 CO 0.24 -1.27 0.18 -1.83 -2.00 0.00 0.00 174.74 170.06 3d82 s GLU 45 N -3.65 1.08 -0.34 -0.38 4.04 -1.26 -1.26 118.70 116.93 3d82 s GLU 45 Ca 0.13 -1.33 0.03 0.00 0.04 0.00 0.00 54.97 53.85 3d82 s GLU 45 Cb -0.05 0.32 0.10 0.00 0.02 0.00 0.00 34.13 34.51 3d82 s GLU 45 CO 0.08 -0.36 0.06 -1.01 -1.84 0.00 0.00 175.26 172.18 3d82 s HIS 46 N -4.02 3.50 0.44 4.83 3.76 -1.26 -4.98 115.29 117.56 3d82 s HIS 46 Ca 0.22 -2.84 0.11 0.00 -0.15 0.00 0.00 55.06 52.40 3d82 s HIS 46 Cb 0.05 -2.77 0.96 0.00 1.11 0.00 0.00 32.58 31.93 3d82 s HIS 46 CO 0.02 -0.94 2.02 0.00 -0.85 0.00 0.00 174.74 175.00 3d82 h ALA 47 N 7.67 1.71 -0.15 -1.40 0.00 -1.93 0.16 119.26 125.33 3d82 h ALA 47 Ca -0.05 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.76 3d82 h ALA 47 Cb 1.02 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.74 3d82 h ALA 47 CO 0.51 0.22 0.00 -0.25 0.00 0.00 0.00 179.25 179.73 3d82 n ASP 48 N -4.40 2.34 -3.74 0.00 8.00 -1.26 -4.06 116.55 113.43 3d82 n ASP 48 Ca -0.01 -1.68 -0.13 0.00 0.71 0.00 0.00 54.79 53.68 3d82 n ASP 48 Cb 0.17 -0.09 -0.09 0.00 -0.02 0.00 0.00 41.12 41.08 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 -0.96 0.03 0.77 -3.53 -1.32 -1.23 -5.03 115.64 104.36 3d82 s THR 49 Ca 0.17 -0.23 -0.11 0.00 -1.21 0.00 0.00 61.69 60.30 3d82 s THR 49 Cb 0.11 -0.61 0.06 0.00 -1.51 0.00 0.00 72.50 70.55 3d82 s THR 49 CO 0.15 -0.13 1.10 -1.81 -2.21 0.00 0.00 174.62 171.72 3d82 s ASP 50 N -0.64 4.43 -0.03 8.08 1.01 -1.26 -3.87 116.67 124.39 3d82 s ASP 50 Ca -0.07 1.91 0.00 0.00 0.71 0.00 0.00 52.55 55.10 3d82 s ASP 50 Cb -0.04 -2.53 0.03 0.00 1.01 0.00 0.00 42.92 41.39 3d82 s ASP 50 CO 0.03 -2.09 -0.00 -0.70 0.21 0.00 0.00 175.17 172.62 3d82 s GLU 51 N -4.70 0.31 -0.16 8.23 2.12 -0.66 -4.79 118.70 119.06 3d82 s GLU 51 Ca 0.63 0.07 -0.07 0.00 0.36 0.00 0.00 54.97 55.96 3d82 s GLU 51 Cb -0.19 -0.49 -0.04 0.00 0.26 0.00 0.00 34.13 33.67 3d82 s GLU 51 CO 0.53 -0.13 0.10 0.08 -0.54 0.00 0.00 175.26 175.30 3d82 s VAL 52 N 1.01 5.16 -0.12 3.70 1.01 -0.90 0.40 120.40 130.66 3d82 s VAL 52 Ca -0.10 0.09 0.01 0.00 0.00 0.00 0.00 61.98 61.98 3d82 s VAL 52 Cb -0.14 -3.29 -0.01 0.00 0.00 0.00 0.00 36.38 32.94 3d82 s VAL 52 CO -0.02 0.52 -0.16 -0.36 0.00 0.00 0.00 175.10 175.08 3d82 s PHE 53 N -0.23 2.73 -0.12 5.22 0.40 -0.64 -2.18 117.98 123.16 3d82 s PHE 53 Ca 0.10 -0.77 0.01 0.00 -0.60 0.00 0.00 56.93 55.67 3d82 s PHE 53 Cb -0.12 -1.80 0.02 0.00 0.51 0.00 0.00 43.02 41.63 3d82 s PHE 53 CO 0.01 -0.27 -0.15 0.42 0.70 0.00 0.00 175.22 175.93 3d82 s ILE 54 N 0.34 1.51 0.60 0.64 1.01 -1.26 -1.63 121.20 122.41 3d82 s ILE 54 Ca -0.13 -0.63 -0.03 0.00 0.00 0.00 0.00 60.65 59.86 3d82 s ILE 54 Cb -0.17 -1.39 0.03 0.00 0.01 0.00 0.00 42.46 40.94 3d82 s ILE 54 CO 0.07 0.44 0.87 -0.69 0.00 0.00 0.00 174.94 175.64 3d82 s VAL 55 N 1.17 2.95 0.34 2.92 1.01 -0.63 -4.45 120.40 123.73 3d82 s VAL 55 Ca -0.03 -0.34 -0.29 0.00 0.00 0.00 0.00 61.98 61.33 3d82 s VAL 55 Cb -0.14 -3.18 -0.11 0.00 0.00 0.00 0.00 36.38 32.95 3d82 s VAL 55 CO -0.05 -0.16 1.51 -0.70 0.00 0.00 0.00 175.10 175.70 3d82 s GLU 57 N -4.96 4.13 0.73 2.72 2.12 -1.00 -1.52 118.70 120.92 3d82 s GLU 57 Ca 0.56 2.54 0.00 0.00 0.36 0.00 0.00 54.97 58.44 3d82 s GLU 57 Cb -0.10 -3.00 0.00 0.00 0.26 0.00 0.00 34.13 31.29 3d82 s GLU 57 CO 0.42 -0.54 0.00 0.41 -0.54 0.00 0.00 175.26 175.01 3d82 n GLY 58 N 1.06 -1.78 3.08 -1.50 0.00 -1.26 -0.65 105.19 104.13 3d82 n GLY 58 Ca 0.03 -1.72 -0.27 0.00 0.00 0.00 0.00 46.02 44.05 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 1.45 -0.05 2.61 2.01 -1.26 -2.85 115.64 117.55 3d82 s THR 59 Ca 0.00 -0.65 0.04 0.00 0.31 0.00 0.00 61.69 61.39 3d82 s THR 59 Cb 0.00 -1.30 -0.02 0.00 0.01 0.00 0.00 72.50 71.18 3d82 s THR 59 CO 0.00 0.43 -0.16 -0.22 -0.69 0.00 0.00 174.62 173.97 3d82 s LEU 60 N 0.69 2.60 -0.01 4.42 2.96 0.04 -4.53 118.68 124.85 3d82 s LEU 60 Ca -0.13 -0.26 0.03 0.00 -0.22 0.00 0.00 54.13 53.55 3d82 s LEU 60 Cb -0.16 -1.52 -0.03 0.00 0.50 0.00 0.00 46.19 44.98 3d82 s LEU 60 CO 0.03 0.32 -0.10 -1.10 -1.32 0.00 0.00 176.35 174.19 3d82 s GLN 61 N -0.58 2.50 -0.16 1.98 -0.21 -1.26 0.18 119.66 122.11 3d82 s GLN 61 Ca 0.08 -0.73 0.00 0.00 0.02 0.00 0.00 55.36 54.74 3d82 s GLN 61 Cb -0.11 -2.45 0.03 0.00 1.00 0.00 0.00 33.01 31.48 3d82 s GLN 61 CO 0.01 0.61 -0.11 0.42 -2.12 0.00 0.00 175.29 174.09 3d82 s ILE 62 N -0.91 1.49 0.09 1.08 1.01 -0.58 -4.44 121.20 118.93 3d82 s ILE 62 Ca 0.15 -0.72 -0.23 0.00 0.00 0.00 0.00 60.65 59.85 3d82 s ILE 62 Cb -0.11 -1.49 -0.07 0.00 0.01 0.00 0.00 42.46 40.81 3d82 s ILE 62 CO 0.05 0.32 0.71 0.00 0.00 0.00 0.00 174.94 176.02 3d82 s ALA 63 N 1.50 3.45 0.37 9.38 0.00 -0.26 -1.79 121.76 134.41 3d82 s ALA 63 Ca 0.03 0.23 0.08 0.00 0.00 0.00 0.00 51.96 52.30 3d82 s ALA 63 Cb -0.14 -2.88 -0.06 0.00 0.00 0.00 0.00 23.12 20.03 3d82 s ALA 63 CO -0.09 0.22 0.02 -0.06 0.00 0.00 0.00 175.76 175.85 3d82 s PHE 64 N -0.66 2.52 0.40 0.00 0.40 0.10 -1.21 117.98 119.53 3d82 s PHE 64 Ca 0.35 -0.53 0.34 0.00 -0.60 0.00 0.00 56.93 56.49 3d82 s PHE 64 Cb -0.21 -1.62 1.71 0.00 0.51 0.00 0.00 43.02 43.42 3d82 s PHE 64 CO 0.23 0.44 2.14 0.00 0.70 0.00 0.00 175.22 178.73 3d82 h ARG 65 N 1.78 0.00 0.00 0.44 2.47 -1.99 -3.20 114.38 113.88 3d82 h ARG 65 Ca -0.43 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.29 3d82 h ARG 65 Cb 1.25 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.57 3d82 h ARG 65 CO 0.71 0.05 -0.93 -0.40 0.56 0.00 0.00 179.97 179.96 3d82 n ASP 66 N -3.33 2.11 -3.50 7.04 5.75 -1.26 -5.10 116.55 118.25 3d82 n ASP 66 Ca -0.01 -0.27 -0.04 0.00 -0.01 0.00 0.00 54.79 54.46 3d82 n ASP 66 Cb 0.21 1.20 0.00 0.00 -1.03 0.00 0.00 41.12 41.50 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 -2.18 1.34 0.09 0.11 -2.07 -1.21 -5.18 119.66 110.56 3d82 s GLN 67 Ca -0.01 -0.82 0.07 0.00 -1.82 0.00 0.00 55.36 52.79 3d82 s GLN 67 Cb 0.05 0.41 -0.03 0.00 -1.09 0.00 0.00 33.01 32.35 3d82 s GLN 67 CO 0.30 -0.62 -0.18 -0.80 -1.32 0.00 0.00 175.29 172.67 3d82 s ASN 68 N -3.17 2.15 0.21 12.60 -0.87 -1.26 0.02 114.94 124.62 3d82 s ASN 68 Ca 0.17 -0.66 0.09 0.00 -1.57 0.00 0.00 52.86 50.89 3d82 s ASN 68 Cb -0.02 -0.10 -0.05 0.00 -0.02 0.00 0.00 41.25 41.06 3d82 s ASN 68 CO 0.04 -0.01 -0.18 0.27 -2.57 0.00 0.00 177.10 174.66 3d82 s ILE 69 N -1.26 2.02 -0.06 0.60 -4.36 -0.74 -4.99 121.20 112.40 3d82 s ILE 69 Ca 0.03 -2.16 0.03 0.00 -0.26 0.00 0.00 60.65 58.29 3d82 s ILE 69 Cb -0.10 -2.06 0.01 0.00 1.25 0.00 0.00 42.46 41.56 3d82 s ILE 69 CO 0.03 -0.42 -0.15 -0.89 0.24 0.00 0.00 174.94 173.76 3d82 s THR 70 N -2.45 1.31 -0.10 8.37 2.01 -1.26 -1.53 115.64 121.98 3d82 s THR 70 Ca 0.22 -0.59 0.03 0.00 0.31 0.00 0.00 61.69 61.65 3d82 s THR 70 Cb -0.04 -1.16 -0.01 0.00 0.01 0.00 0.00 72.50 71.29 3d82 s THR 70 CO 0.09 0.39 -0.18 -0.76 -0.69 0.00 0.00 174.62 173.47 3d82 s LEU 71 N 0.48 2.42 0.50 4.42 1.02 0.13 -5.00 118.68 122.65 3d82 s LEU 71 Ca -0.13 -0.41 0.08 0.00 0.02 0.00 0.00 54.13 53.69 3d82 s LEU 71 Cb -0.15 -1.51 0.04 0.00 0.02 0.00 0.00 46.19 44.59 3d82 s LEU 71 CO 0.04 0.19 0.59 -1.10 0.02 0.00 0.00 176.35 176.10 3d82 s GLN 72 N 0.15 2.49 0.31 1.70 -1.52 -1.26 -0.78 119.66 120.76 3d82 s GLN 72 Ca -0.10 -1.56 -0.29 0.00 -1.95 0.00 0.00 55.36 51.46 3d82 s GLN 72 Cb -0.16 -2.55 -0.12 0.00 -0.22 0.00 0.00 33.01 29.96 3d82 s GLN 72 CO 0.06 -0.53 1.40 0.00 -0.25 0.00 0.00 175.29 175.97 3d82 n ALA 73 N -1.93 1.59 -1.32 6.09 0.00 -1.13 -2.09 120.51 121.72 3d82 n ALA 73 Ca 0.09 0.38 -0.01 0.00 0.00 0.00 0.00 53.44 53.89 3d82 n ALA 73 Cb 0.61 -2.32 -0.00 0.00 0.00 0.00 0.00 19.45 17.74 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 1.38 0.44 3.46 0.00 0.00 -0.58 -5.03 105.19 104.87 3d82 n GLY 74 Ca 0.07 -0.97 -0.24 0.00 0.00 0.00 0.00 46.02 44.88 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 -2.67 1.90 0.00 1.61 2.02 -0.89 -5.03 118.70 115.64 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 -0.37 0.00 0.00 0.10 0.00 0.00 34.13 33.86 3d82 s GLU 75 CO 0.00 -0.54 0.00 0.98 0.02 0.00 0.00 175.26 175.72 3d82 n TYR 77 N -0.85 0.00 -3.66 1.61 9.36 -0.64 -1.60 117.16 121.37 3d82 n TYR 77 Ca -0.03 0.00 -0.38 0.00 3.32 0.00 0.00 57.90 60.81 3d82 n TYR 77 Cb 0.64 0.00 -0.12 0.00 -0.63 0.00 0.00 39.34 39.24 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 -1.17 4.74 -0.42 2.97 1.01 -1.26 -1.62 120.40 124.65 3d82 s VAL 78 Ca 0.00 -0.19 -0.26 0.00 0.00 0.00 0.00 61.98 61.53 3d82 s VAL 78 Cb 0.00 -3.32 0.02 0.00 0.00 0.00 0.00 36.38 33.08 3d82 s VAL 78 CO 0.00 0.19 0.97 -0.63 0.00 0.00 0.00 175.10 175.63 3d82 s ILE 79 N 1.66 4.48 0.57 2.22 -1.09 0.16 -4.91 121.20 124.29 3d82 s ILE 79 Ca 0.06 1.07 -0.20 0.00 -2.23 0.00 0.00 60.65 59.35 3d82 s ILE 79 Cb -0.16 -4.42 -0.04 0.00 -1.58 0.00 0.00 42.46 36.26 3d82 s ILE 79 CO 0.07 -0.72 1.23 -2.84 -1.23 0.00 0.00 174.94 171.45 3d82 s PRO 80 N 3.75 3.06 0.40 2.79 0.02 -1.26 -1.65 135.00 142.11 3d82 s PRO 80 Ca 0.40 1.89 -0.26 0.00 0.02 0.00 0.00 61.00 63.05 3d82 s PRO 80 Cb -0.10 -2.02 -0.11 0.00 0.02 0.00 0.00 34.50 32.29 3d82 s PRO 80 CO 0.23 -1.15 1.18 0.36 -0.33 0.00 0.00 177.00 177.29 3d82 n LYS 81 N -1.41 1.75 -0.94 5.54 2.85 -1.25 -2.40 118.16 122.30 3d82 n LYS 81 Ca 0.13 0.62 0.00 0.00 -1.05 0.00 0.00 58.31 58.01 3d82 n LYS 81 Cb 0.49 -2.24 0.00 0.00 -0.65 0.00 0.00 35.03 32.63 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 0.94 0.94 3.60 2.58 0.00 0.04 -4.96 105.19 108.33 3d82 n GLY 82 Ca 0.07 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.69 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 -3.73 5.06 0.31 1.61 1.01 -1.01 -4.89 120.40 118.76 3d82 s VAL 83 Ca 0.00 0.68 -0.29 0.00 0.00 0.00 0.00 61.98 62.37 3d82 s VAL 83 Cb 0.00 -3.85 -0.10 0.00 0.00 0.00 0.00 36.38 32.42 3d82 s VAL 83 CO 0.00 0.00 1.40 -1.61 0.00 0.00 0.00 175.10 174.89 3d82 s GLU 84 N 2.31 4.26 0.11 2.72 2.02 -1.26 -4.60 118.70 124.27 3d82 s GLU 84 Ca 0.20 2.34 -0.18 0.00 0.02 0.00 0.00 54.97 57.34 3d82 s GLU 84 Cb -0.16 -3.06 0.04 0.00 0.10 0.00 0.00 34.13 31.06 3d82 s GLU 84 CO 0.11 -0.36 0.46 -3.38 0.02 0.00 0.00 175.26 172.11 3d82 s HIS 85 N -0.72 -0.30 -0.30 1.61 -3.43 -0.39 -4.33 115.29 107.44 3d82 s HIS 85 Ca 0.54 0.09 -0.03 0.00 -0.80 0.00 0.00 55.06 54.86 3d82 s HIS 85 Cb -0.42 0.32 0.11 0.00 -1.43 0.00 0.00 32.58 31.16 3d82 s HIS 85 CO 0.52 -0.71 0.15 0.21 -2.00 0.00 0.00 174.74 172.91 3d82 s LYS 86 N -3.45 0.25 1.15 -0.38 2.20 -0.35 -2.38 119.74 116.78 3d82 s LYS 86 Ca 0.00 -0.64 -0.15 0.00 -0.36 0.00 0.00 55.97 54.82 3d82 s LYS 86 Cb 0.01 -1.16 0.26 0.00 -1.51 0.00 0.00 37.83 35.43 3d82 s LYS 86 CO -0.10 -1.05 1.06 -2.14 -0.36 0.00 0.00 175.35 172.76 3d82 s PRO 87 N 1.94 -0.80 -0.30 4.03 0.02 -1.26 -1.10 135.00 137.54 3d82 s PRO 87 Ca 0.10 0.42 -0.17 0.00 0.02 0.00 0.00 61.00 61.37 3d82 s PRO 87 Cb -0.17 -1.60 0.20 0.00 0.02 0.00 0.00 34.50 32.94 3d82 s PRO 87 CO -0.31 -3.53 1.24 0.00 -0.33 0.00 0.00 177.00 174.07 3d82 s ALA 89 N -2.74 -2.92 0.19 -1.55 0.00 -0.19 -1.52 121.76 113.02 3d82 s ALA 89 Ca 0.68 1.91 -0.08 0.00 0.00 0.00 0.00 51.96 54.47 3d82 s ALA 89 Cb -0.18 -2.11 0.09 0.00 0.00 0.00 0.00 23.12 20.91 3d82 s ALA 89 CO 0.59 -0.65 1.61 0.87 0.00 0.00 0.00 175.76 178.18 3d82 h LYS 90 N 6.20 0.97 -5.44 0.00 1.57 -1.85 0.30 116.57 118.31 3d82 h LYS 90 Ca -0.20 -0.36 -0.58 0.00 -1.87 0.00 0.00 60.65 57.64 3d82 h LYS 90 Cb 1.14 -0.06 -0.13 0.00 0.08 0.00 0.00 32.23 33.26 3d82 h LYS 90 CO 0.15 1.03 -0.59 -1.21 -0.57 0.00 0.00 179.45 178.26 3d82 s GLU 91 N -4.79 1.87 0.23 3.15 0.41 -1.26 -4.69 118.70 113.62 3d82 s GLU 91 Ca -0.11 -2.07 -0.32 0.00 -0.41 0.00 0.00 54.97 52.06 3d82 s GLU 91 Cb 0.13 -1.32 -0.14 0.00 -1.78 0.00 0.00 34.13 31.03 3d82 s GLU 91 CO 0.86 -0.14 1.42 -1.91 -0.49 0.00 0.00 175.26 174.99 3d82 n GLU 92 N -0.89 2.02 -4.47 1.61 2.13 -1.26 -4.65 120.64 115.13 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 0.67 -2.39 -0.16 0.00 0.27 0.00 0.00 31.44 29.84 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 0.21 3.70 0.00 0.00 1.02 0.17 -1.04 119.74 123.81 3d82 s LYS 94 Ca -0.04 -0.47 0.00 0.00 0.02 0.00 0.00 55.97 55.48 3d82 s LYS 94 Cb -0.10 -3.53 0.00 0.00 -0.52 0.00 0.00 37.83 33.69 3d82 s LYS 94 CO 0.01 -0.24 0.00 0.44 -0.92 0.00 0.00 175.35 174.64 3d82 n ILE 95 N 5.00 0.00 -3.64 2.17 -5.35 -0.22 -2.38 119.36 114.93 3d82 n ILE 95 Ca -0.15 0.00 -0.05 0.00 -0.27 0.00 0.00 62.75 62.28 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 1.43 0.00 -0.09 7.28 1.01 0.71 -1.04 121.20 130.50 3d82 s ILE 97 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 60.65 60.67 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 0.37 1.28 0.05 2.92 1.01 -0.93 -0.46 121.20 125.45 3d82 s ILE 98 Ca 0.02 -0.53 -0.28 0.00 0.00 0.00 0.00 60.65 59.87 3d82 s ILE 98 Cb -0.05 -1.19 0.09 0.00 0.01 0.00 0.00 42.46 41.33 3d82 s ILE 98 CO -0.11 0.40 0.96 -1.83 0.00 0.00 0.00 174.94 174.35 3d82 s GLU 99 N 0.93 0.92 0.73 2.79 -1.05 -1.08 -2.13 118.70 119.81 3d82 s GLU 99 Ca -0.09 -0.43 -0.16 0.00 -0.15 0.00 0.00 54.97 54.15 3d82 s GLU 99 Cb -0.15 0.36 0.04 0.00 -0.44 0.00 0.00 34.13 33.94 3d82 s GLU 99 CO 0.00 -0.41 1.21 -2.30 0.95 0.00 0.00 175.26 174.71 3d82 n PRO 100 N -0.34 0.60 0.00 -4.83 -0.02 -1.26 -1.40 135.00 127.75 3d82 n PRO 100 Ca -0.07 0.27 0.07 0.00 -2.02 0.00 0.00 63.50 61.75 3d82 n PRO 100 Cb 0.61 -2.45 0.43 0.00 -0.02 0.00 0.00 33.50 32.08 3d82 n PRO 100 CO 0.00 0.00 0.00 -2.13 1.98 0.00 0.00 175.50 175.35