#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i20 s TYR 2 N 0.00 1.75 0.09 1.12 1.13 -1.24 -4.31 117.35 115.89 3i20 s TYR 2 Ca 0.00 -1.17 -0.09 0.00 -1.41 0.00 0.00 57.07 54.40 3i20 s TYR 2 Cb 0.00 -1.08 0.00 0.00 -1.10 0.00 0.00 41.96 39.78 3i20 s TYR 2 CO 0.00 -0.25 0.20 0.00 -2.51 0.00 0.00 175.55 172.99 3i20 s ALA 3 N -3.44 -0.26 0.18 9.51 0.00 0.06 -1.67 121.76 126.14 3i20 s ALA 3 Ca 0.33 -0.59 0.11 0.00 0.00 0.00 0.00 51.96 51.81 3i20 s ALA 3 Cb 0.06 0.51 -0.04 0.00 0.00 0.00 0.00 23.12 23.65 3i20 s ALA 3 CO 0.15 -0.52 -0.21 0.14 0.00 0.00 0.00 175.76 175.32 3i20 s VAL 4 N -3.86 2.52 -0.05 0.00 -7.23 -1.13 -0.07 120.40 110.58 3i20 s VAL 4 Ca 0.05 -1.93 -0.29 0.00 -1.81 0.00 0.00 61.98 58.00 3i20 s VAL 4 Cb 0.05 -2.21 0.07 0.00 0.56 0.00 0.00 36.38 34.84 3i20 s VAL 4 CO -0.11 -0.10 0.64 0.72 -0.31 0.00 0.00 175.10 175.95 3i20 s PHE 5 N -1.62 -0.61 0.20 2.82 -0.71 -0.78 -2.24 117.98 115.03 3i20 s PHE 5 Ca 0.21 1.05 -0.29 0.00 -1.04 0.00 0.00 56.93 56.86 3i20 s PHE 5 Cb -0.08 0.38 -0.08 0.00 -1.21 0.00 0.00 43.02 42.02 3i20 s PHE 5 CO 0.11 -0.59 0.90 -1.14 -1.34 0.00 0.00 175.22 173.15 3i20 s GLN 6 N -1.20 4.76 0.00 1.99 2.00 -1.26 -2.69 119.66 123.26 3i20 s GLN 6 Ca -0.11 1.39 0.00 0.00 -2.00 0.00 0.00 55.36 54.64 3i20 s GLN 6 Cb -0.01 -3.29 0.00 0.00 0.80 0.00 0.00 33.01 30.52 3i20 s GLN 6 CO 0.09 0.50 0.00 0.45 -0.50 0.00 0.00 175.29 175.83 3i20 n SER 7 N 1.68 0.00 0.11 6.67 2.88 -1.01 -4.90 113.62 119.05 3i20 n SER 7 Ca -0.03 0.00 0.06 0.00 -1.33 0.00 0.00 58.87 57.58 3i20 n SER 7 Cb 0.48 0.09 0.01 0.00 -0.75 0.00 0.00 64.21 64.03 3i20 n SER 7 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 3i20 h GLY 8 N 0.00 0.00 0.00 0.46 0.00 -1.90 -3.45 103.07 98.18 3i20 h GLY 8 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3i20 h GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 3i20 n GLY 9 N 1.24 1.33 3.26 4.60 0.00 -1.26 -4.88 105.19 109.48 3i20 n GLY 9 Ca -0.02 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.89 3i20 n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i20 s LYS 10 N -0.25 0.87 0.45 1.61 3.01 -1.26 -5.17 119.74 119.00 3i20 s LYS 10 Ca 0.00 -0.61 0.08 0.00 -1.01 0.00 0.00 55.97 54.43 3i20 s LYS 10 Cb 0.00 0.37 0.02 0.00 -1.01 0.00 0.00 37.83 37.21 3i20 s LYS 10 CO 0.00 -0.29 0.59 -0.65 0.51 0.00 0.00 175.35 175.51 3i20 s GLN 11 N -2.98 2.70 -0.12 1.68 -0.21 -1.26 -2.42 119.66 117.05 3i20 s GLN 11 Ca -0.02 -1.35 -0.11 0.00 0.02 0.00 0.00 55.36 53.90 3i20 s GLN 11 Cb 0.01 -2.70 0.03 0.00 1.00 0.00 0.00 33.01 31.35 3i20 s GLN 11 CO -0.06 -0.37 0.33 -1.01 -2.12 0.00 0.00 175.29 172.05 3i20 s HIS 12 N -2.42 -0.36 0.05 0.91 3.76 -1.09 -4.93 115.29 111.20 3i20 s HIS 12 Ca 0.55 0.88 -0.19 0.00 -0.15 0.00 0.00 55.06 56.16 3i20 s HIS 12 Cb -0.09 0.12 -0.06 0.00 1.11 0.00 0.00 32.58 33.66 3i20 s HIS 12 CO 0.33 -0.17 0.54 0.50 -0.85 0.00 0.00 174.74 175.09 3i20 s ARG 13 N 0.17 4.16 0.04 1.40 3.52 -1.26 -1.87 118.95 125.12 3i20 s ARG 13 Ca -0.00 0.67 -0.16 0.00 -0.13 0.00 0.00 55.73 56.11 3i20 s ARG 13 Cb -0.02 -3.25 0.03 0.00 -1.56 0.00 0.00 34.95 30.15 3i20 s ARG 13 CO 0.00 0.62 0.36 0.54 -0.81 0.00 0.00 175.30 176.02 3i20 s VAL 14 N -1.00 0.07 0.02 7.11 0.11 0.90 -4.95 120.40 122.65 3i20 s VAL 14 Ca 0.28 -0.56 0.03 0.00 -2.93 0.00 0.00 61.98 58.80 3i20 s VAL 14 Cb -0.19 -0.95 -0.02 0.00 -1.53 0.00 0.00 36.38 33.70 3i20 s VAL 14 CO 0.18 -0.31 -0.09 -0.44 -3.33 0.00 0.00 175.10 171.11 3i20 s SER 15 N -2.04 1.07 0.21 3.54 0.01 -1.26 -0.76 113.70 114.47 3i20 s SER 15 Ca -0.05 -0.36 -0.32 0.00 1.31 0.00 0.00 55.95 56.52 3i20 s SER 15 Cb -0.01 -0.05 -0.13 0.00 0.21 0.00 0.00 66.02 66.04 3i20 s SER 15 CO -0.03 -0.03 1.51 -1.84 0.41 0.00 0.00 173.24 173.26 3i20 n GLU 16 N 2.12 2.18 0.00 12.44 0.28 -1.26 -1.72 120.64 134.69 3i20 n GLU 16 Ca -0.18 0.78 0.00 0.00 -0.16 0.00 0.00 57.16 57.60 3i20 n GLU 16 Cb 0.56 -2.50 0.00 0.00 1.43 0.00 0.00 31.44 30.93 3i20 n GLU 16 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3i20 n GLY 17 N 2.73 2.42 3.75 -1.84 0.00 0.28 -4.99 105.19 107.54 3i20 n GLY 17 Ca 0.14 -0.26 -0.41 0.00 0.00 0.00 0.00 46.02 45.49 3i20 n GLY 17 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3i20 s GLN 18 N 0.00 4.53 -0.12 1.61 0.74 -0.70 -4.82 119.66 120.90 3i20 s GLN 18 Ca 0.00 1.93 -0.06 0.00 0.05 0.00 0.00 55.36 57.28 3i20 s GLN 18 Cb 0.00 -3.17 -0.04 0.00 1.10 0.00 0.00 33.01 30.90 3i20 s GLN 18 CO 0.00 0.03 0.12 0.99 -0.55 0.00 0.00 175.29 175.87 3i20 s THR 19 N -0.83 5.33 0.11 -0.34 2.01 -1.26 -3.99 115.64 116.67 3i20 s THR 19 Ca 0.48 0.14 0.05 0.00 0.31 0.00 0.00 61.69 62.67 3i20 s THR 19 Cb -0.34 -3.31 -0.04 0.00 0.01 0.00 0.00 72.50 68.82 3i20 s THR 19 CO 0.43 0.62 -0.12 0.68 -0.69 0.00 0.00 174.62 175.53 3i20 s VAL 20 N -0.99 1.12 -0.41 3.82 -7.23 0.24 -4.98 120.40 111.96 3i20 s VAL 20 Ca 0.15 -1.70 -0.14 0.00 -1.81 0.00 0.00 61.98 58.48 3i20 s VAL 20 Cb -0.12 -1.46 0.03 0.00 0.56 0.00 0.00 36.38 35.39 3i20 s VAL 20 CO 0.04 -0.51 0.30 -0.60 -0.31 0.00 0.00 175.10 174.02 3i20 s ARG 21 N -2.79 2.94 0.05 4.82 3.52 -1.26 -0.72 118.95 125.51 3i20 s ARG 21 Ca 0.08 -1.09 0.05 0.00 -0.13 0.00 0.00 55.73 54.64 3i20 s ARG 21 Cb -0.03 -3.96 -0.04 0.00 -1.56 0.00 0.00 34.95 29.36 3i20 s ARG 21 CO 0.01 -0.79 -0.09 -0.51 -0.81 0.00 0.00 175.30 173.11 3i20 s LEU 22 N 1.65 3.05 0.35 -0.88 1.43 -0.49 -4.99 118.68 118.80 3i20 s LEU 22 Ca 0.04 -0.28 -0.25 0.00 -1.03 0.00 0.00 54.13 52.61 3i20 s LEU 22 Cb -0.20 -1.80 -0.13 0.00 0.03 0.00 0.00 46.19 44.09 3i20 s LEU 22 CO 0.09 0.23 0.78 -0.62 0.23 0.00 0.00 176.35 177.06 3i20 n GLU 23 N 1.19 0.90 -1.71 1.70 -0.58 -1.26 -1.80 120.64 119.08 3i20 n GLU 23 Ca -0.14 0.32 -0.63 0.00 -0.42 0.00 0.00 57.16 56.29 3i20 n GLU 23 Cb 0.52 -1.66 -0.09 0.00 -0.57 0.00 0.00 31.44 29.65 3i20 n GLU 23 CO 0.00 0.00 0.00 1.17 -0.48 0.00 0.00 177.13 177.82 3i20 n LYS 24 N 0.59 0.43 -3.68 3.49 4.81 -1.26 -4.54 118.16 118.01 3i20 n LYS 24 Ca 0.11 0.16 -0.32 0.00 -0.87 0.00 0.00 58.31 57.39 3i20 n LYS 24 Cb 0.35 -1.72 -0.05 0.00 0.02 0.00 0.00 35.03 33.63 3i20 n LYS 24 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3i20 s LEU 25 N 2.81 4.30 0.00 3.14 1.02 -1.26 -4.92 118.68 123.78 3i20 s LEU 25 Ca 1.01 0.61 0.29 0.00 0.02 0.00 0.00 54.13 56.06 3i20 s LEU 25 Cb -1.32 -3.15 1.36 0.00 0.02 0.00 0.00 46.19 43.10 3i20 s LEU 25 CO 0.73 0.11 1.93 0.47 0.02 0.00 0.00 176.35 179.60 3i20 n ASP 26 N 0.39 0.55 -4.75 2.29 8.00 -1.26 -4.87 116.55 116.90 3i20 n ASP 26 Ca -0.05 -0.85 -0.42 0.00 0.71 0.00 0.00 54.79 54.19 3i20 n ASP 26 Cb 0.52 -0.04 -0.02 0.00 -0.02 0.00 0.00 41.12 41.56 3i20 n ASP 26 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3i20 s ILE 27 N -2.27 2.03 1.32 0.53 -1.09 -1.26 -4.98 121.20 115.47 3i20 s ILE 27 Ca 0.35 0.02 -0.20 0.00 -2.23 0.00 0.00 60.65 58.59 3i20 s ILE 27 Cb 0.21 -3.02 0.31 0.00 -1.58 0.00 0.00 42.46 38.38 3i20 s ILE 27 CO 0.42 0.00 0.72 0.00 -1.23 0.00 0.00 174.94 174.85 3i20 n ALA 28 N 2.43 -3.63 1.01 9.38 0.00 -1.26 -4.84 120.51 123.59 3i20 n ALA 28 Ca 0.09 -1.62 0.09 0.00 0.00 0.00 0.00 53.44 52.00 3i20 n ALA 28 Cb 0.37 -1.38 0.51 0.00 0.00 0.00 0.00 19.45 18.95 3i20 n ALA 28 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 3i20 n THR 29 N -5.35 0.28 -1.80 0.00 -1.04 -1.26 -3.71 114.28 101.40 3i20 n THR 29 Ca 0.11 0.07 0.00 0.00 -2.04 0.00 0.00 64.05 62.19 3i20 n THR 29 Cb 0.52 -0.76 0.00 0.00 -1.82 0.00 0.00 70.33 68.27 3i20 n THR 29 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3i20 n GLY 30 N 0.29 0.90 0.00 3.41 0.00 -1.25 -3.63 105.19 104.91 3i20 n GLY 30 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 3i20 n GLY 30 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3i20 n GLU 31 N 0.00 1.05 -4.05 1.61 1.02 -1.24 -4.65 120.64 114.37 3i20 n GLU 31 Ca 0.00 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 56.92 3i20 n GLU 31 Cb 0.43 0.00 -0.17 0.00 -0.02 0.00 0.00 31.44 31.68 3i20 n GLU 31 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 3i20 s THR 32 N 0.00 0.57 0.11 2.62 2.01 -1.26 -2.75 115.64 116.94 3i20 s THR 32 Ca 0.00 -0.09 0.03 0.00 0.31 0.00 0.00 61.69 61.94 3i20 s THR 32 Cb 0.00 -0.63 -0.04 0.00 0.01 0.00 0.00 72.50 71.84 3i20 s THR 32 CO 0.00 0.26 0.17 0.68 -0.69 0.00 0.00 174.62 175.04 3i20 s VAL 33 N 1.29 4.91 -0.18 3.82 -7.23 0.14 -4.97 120.40 118.18 3i20 s VAL 33 Ca -0.05 -0.72 0.01 0.00 -1.81 0.00 0.00 61.98 59.41 3i20 s VAL 33 Cb -0.14 -3.44 0.03 0.00 0.56 0.00 0.00 36.38 33.39 3i20 s VAL 33 CO -0.02 0.04 -0.14 -0.70 -0.31 0.00 0.00 175.10 173.97 3i20 s GLU 34 N -2.75 2.34 -0.65 4.82 2.12 -1.26 -1.64 118.70 121.67 3i20 s GLU 34 Ca 0.32 -0.75 -0.17 0.00 0.36 0.00 0.00 54.97 54.73 3i20 s GLU 34 Cb -0.12 -2.35 0.13 0.00 0.26 0.00 0.00 34.13 32.06 3i20 s GLU 34 CO 0.25 -0.31 0.70 -0.06 -0.54 0.00 0.00 175.26 175.30 3i20 s PHE 35 N 1.40 3.21 -2.12 5.30 0.08 0.12 -4.88 117.98 121.09 3i20 s PHE 35 Ca 0.02 -1.28 0.30 0.00 0.12 0.00 0.00 56.93 56.10 3i20 s PHE 35 Cb -0.14 -3.95 1.58 0.00 -0.57 0.00 0.00 43.02 39.94 3i20 s PHE 35 CO -0.10 -1.19 2.05 0.00 -0.10 0.00 0.00 175.22 175.88 3i20 n ALA 36 N 5.63 2.65 -3.37 5.36 0.00 -1.26 -0.09 120.51 129.44 3i20 n ALA 36 Ca -0.03 -0.28 -0.26 0.00 0.00 0.00 0.00 53.44 52.86 3i20 n ALA 36 Cb 0.43 -1.39 -0.08 0.00 0.00 0.00 0.00 19.45 18.41 3i20 n ALA 36 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3i20 n GLU 37 N -0.63 2.00 -2.25 0.00 -0.00 -1.26 -4.56 120.64 113.94 3i20 n GLU 37 Ca 0.22 -4.26 -0.32 0.00 -0.00 0.00 0.00 57.16 52.79 3i20 n GLU 37 Cb 0.20 -1.97 -0.02 0.00 -0.00 0.00 0.00 31.44 29.66 3i20 n GLU 37 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.13 177.27 3i20 s VAL 38 N -2.08 4.27 -0.13 3.84 -7.23 -1.26 -4.37 120.40 113.44 3i20 s VAL 38 Ca 0.38 1.07 0.19 0.00 -1.81 0.00 0.00 61.98 61.81 3i20 s VAL 38 Cb 0.15 -3.60 0.30 0.00 0.56 0.00 0.00 36.38 33.79 3i20 s VAL 38 CO -0.04 -0.64 1.16 0.00 -0.31 0.00 0.00 175.10 175.28 3i20 n LEU 39 N -1.79 2.43 0.00 1.32 -0.00 -0.95 -2.49 117.00 115.52 3i20 n LEU 39 Ca 0.07 -3.09 0.00 0.00 -0.00 0.00 0.00 56.01 52.99 3i20 n LEU 39 Cb 0.54 -0.44 0.00 0.00 -0.00 0.00 0.00 43.42 43.52 3i20 n LEU 39 CO 0.47 0.72 0.00 0.80 -0.00 0.00 0.00 177.39 179.38 3i20 n MET 40 N -1.39 0.00 -3.69 1.47 0.00 -1.26 -3.88 117.12 108.37 3i20 n MET 40 Ca 0.16 0.00 -0.11 0.00 0.00 0.00 0.00 57.70 57.76 3i20 n MET 40 Cb 0.65 0.00 -0.10 0.00 0.00 0.00 0.00 33.22 33.78 3i20 n MET 40 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 175.97 176.39 3i20 s ILE 41 N -2.00 -0.01 0.04 1.12 1.01 -1.19 -2.83 121.20 117.34 3i20 s ILE 41 Ca 0.00 0.05 0.05 0.00 0.00 0.00 0.00 60.65 60.75 3i20 s ILE 41 Cb 0.00 -0.69 -0.02 0.00 0.01 0.00 0.00 42.46 41.76 3i20 s ILE 41 CO 0.00 0.02 -0.13 0.00 0.00 0.00 0.00 174.94 174.83 3i20 s ALA 42 N 1.11 1.09 0.00 9.38 0.00 -0.67 -0.03 121.76 132.64 3i20 s ALA 42 Ca -0.07 -0.82 0.00 0.00 0.00 0.00 0.00 51.96 51.07 3i20 s ALA 42 Cb -0.06 -0.15 0.00 0.00 0.00 0.00 0.00 23.12 22.91 3i20 s ALA 42 CO -0.10 0.19 0.00 0.09 0.00 0.00 0.00 175.76 175.94 3i20 n ASN 43 N 1.81 0.00 0.05 0.00 5.03 -1.26 -3.68 115.26 117.22 3i20 n ASN 43 Ca -0.19 0.00 0.01 0.00 0.87 0.00 0.00 54.58 55.27 3i20 n ASN 43 Cb 0.55 0.00 -0.06 0.00 -1.02 0.00 0.00 39.78 39.24 3i20 n ASN 43 CO 0.00 0.00 0.00 1.23 -1.83 0.00 0.00 177.26 176.66 3i20 h GLY 44 N 0.00 0.00 -7.27 7.41 0.00 -2.04 -3.45 103.07 97.71 3i20 h GLY 44 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 47.33 46.95 3i20 h GLY 44 CO 0.00 0.00 -0.74 -0.54 0.00 0.00 0.00 176.54 175.26 3i20 s GLU 45 N -2.94 -0.04 0.54 4.80 0.41 -1.26 -5.16 118.70 115.05 3i20 s GLU 45 Ca -0.02 0.32 0.05 0.00 -0.41 0.00 0.00 54.97 54.92 3i20 s GLU 45 Cb 0.09 -0.66 0.03 0.00 -1.78 0.00 0.00 34.13 31.81 3i20 s GLU 45 CO 0.80 -0.36 0.35 -1.83 -0.49 0.00 0.00 175.26 173.73 3i20 s GLU 46 N 2.16 2.25 -0.40 1.61 1.03 -1.26 -4.87 118.70 119.21 3i20 s GLU 46 Ca 0.05 -2.08 0.01 0.00 0.03 0.00 0.00 54.97 52.98 3i20 s GLU 46 Cb -0.12 -2.02 0.13 0.00 -0.80 0.00 0.00 34.13 31.31 3i20 s GLU 46 CO -0.04 -0.59 0.20 0.08 -1.33 0.00 0.00 175.26 173.59 3i20 s VAL 47 N -2.79 1.24 0.01 1.83 1.01 0.95 -4.98 120.40 117.67 3i20 s VAL 47 Ca 0.30 -2.26 -0.30 0.00 0.00 0.00 0.00 61.98 59.72 3i20 s VAL 47 Cb -0.02 -1.89 -0.04 0.00 0.00 0.00 0.00 36.38 34.44 3i20 s VAL 47 CO 0.18 -0.85 1.06 -1.59 0.00 0.00 0.00 175.10 173.90 3i20 s LYS 48 N 0.68 4.50 -0.63 2.72 0.00 -1.26 -3.17 119.74 122.57 3i20 s LYS 48 Ca 0.16 1.53 -0.31 0.00 0.00 0.00 0.00 55.97 57.35 3i20 s LYS 48 Cb -0.23 -3.44 -0.14 0.00 0.00 0.00 0.00 37.83 34.03 3i20 s LYS 48 CO -0.05 -0.15 2.45 0.44 0.00 0.00 0.00 175.35 178.04 3i20 n ILE 49 N 3.99 0.02 -0.23 3.79 -5.35 -1.25 -4.75 119.36 115.58 3i20 n ILE 49 Ca 0.07 -0.36 -0.04 0.00 -0.27 0.00 0.00 62.75 62.15 3i20 n ILE 49 Cb 0.49 -1.63 0.01 0.00 -1.74 0.00 0.00 39.64 36.78 3i20 n ILE 49 CO 0.00 0.00 0.00 1.23 -1.76 0.00 0.00 176.55 176.02 3i20 h GLY 50 N 14.76 -0.06 0.00 3.28 0.00 -1.92 -3.40 103.07 115.74 3i20 h GLY 50 Ca -0.18 0.44 0.00 0.00 0.00 0.00 0.00 47.33 47.59 3i20 h GLY 50 CO 1.20 -0.21 0.00 3.33 0.00 0.00 0.00 176.54 180.86 3i20 n VAL 51 N -5.44 0.00 -1.81 4.60 0.24 -1.26 -5.06 118.33 109.59 3i20 n VAL 51 Ca 0.05 0.00 -0.31 0.00 -2.04 0.00 0.00 64.34 62.04 3i20 n VAL 51 Cb 0.36 -0.98 0.02 0.00 -1.47 0.00 0.00 33.84 31.77 3i20 n VAL 51 CO 0.00 0.00 0.00 -2.16 -2.14 0.00 0.00 176.83 172.53 3i20 s PRO 52 N 1.32 3.35 0.29 7.34 0.05 -1.26 -4.79 135.00 141.31 3i20 s PRO 52 Ca 0.00 0.88 0.00 0.00 0.05 0.00 0.00 61.00 61.93 3i20 s PRO 52 Cb 0.00 -2.05 0.00 0.00 0.05 0.00 0.00 34.50 32.50 3i20 s PRO 52 CO 0.00 -0.77 0.00 1.19 0.05 0.00 0.00 177.00 177.47 3i20 n PHE 53 N -2.74 -3.96 -3.35 0.56 3.72 -1.26 -4.92 117.46 105.52 3i20 n PHE 53 Ca 0.07 2.11 -0.39 0.00 -0.05 0.00 0.00 57.45 59.18 3i20 n PHE 53 Cb 0.54 -3.30 -0.08 0.00 -0.94 0.00 0.00 39.48 35.69 3i20 n PHE 53 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 3i20 s VAL 54 N -1.62 5.15 0.00 -4.37 0.11 -1.04 -4.64 120.40 114.00 3i20 s VAL 54 Ca 0.00 0.69 0.00 0.00 -2.93 0.00 0.00 61.98 59.74 3i20 s VAL 54 Cb 0.00 -3.74 0.00 0.00 -1.53 0.00 0.00 36.38 31.11 3i20 s VAL 54 CO 0.00 0.16 0.00 -0.90 -3.33 0.00 0.00 175.10 171.03 3i20 n ASP 55 N 5.20 0.00 -1.20 3.54 5.75 -1.26 0.13 116.55 128.71 3i20 n ASP 55 Ca -0.07 0.00 -0.06 0.00 -0.01 0.00 0.00 54.79 54.64 3i20 n ASP 55 Cb 0.50 0.00 0.15 0.00 -1.03 0.00 0.00 41.12 40.75 3i20 n ASP 55 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3i20 n GLY 56 N 0.00 5.44 3.74 6.12 0.00 -1.26 -5.03 105.19 114.20 3i20 n GLY 56 Ca 0.00 -1.68 -0.41 0.00 0.00 0.00 0.00 46.02 43.93 3i20 n GLY 56 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3i20 s GLY 57 N -3.08 2.48 -0.28 -0.02 0.00 0.35 -4.78 107.32 101.99 3i20 s GLY 57 Ca 0.44 1.15 -0.20 0.00 0.00 0.00 0.00 44.72 46.11 3i20 s GLY 57 CO -0.02 2.09 0.79 0.54 0.00 0.00 0.00 173.10 176.49 3i20 s VAL 58 N -0.00 0.00 -0.23 1.40 0.11 -1.22 -4.26 120.40 116.20 3i20 s VAL 58 Ca 0.56 0.00 -0.03 0.00 -2.93 0.00 0.00 61.98 59.59 3i20 s VAL 58 Cb -0.37 -1.00 0.01 0.00 -1.53 0.00 0.00 36.38 33.48 3i20 s VAL 58 CO 0.40 0.00 -0.06 -0.63 -3.33 0.00 0.00 175.10 171.47 3i20 s ILE 59 N 0.99 3.04 -0.11 7.04 1.01 0.87 -1.27 121.20 132.76 3i20 s ILE 59 Ca -0.05 -0.75 -0.13 0.00 0.00 0.00 0.00 60.65 59.73 3i20 s ILE 59 Cb -0.05 -2.44 -0.05 0.00 0.01 0.00 0.00 42.46 39.93 3i20 s ILE 59 CO -0.10 0.34 0.29 -0.54 0.00 0.00 0.00 174.94 174.93 3i20 s LYS 60 N 1.40 4.01 -0.00 2.79 1.02 -1.26 0.11 119.74 127.80 3i20 s LYS 60 Ca 0.04 0.12 -0.08 0.00 0.02 0.00 0.00 55.97 56.07 3i20 s LYS 60 Cb -0.15 -3.33 0.00 0.00 -0.52 0.00 0.00 37.83 33.84 3i20 s LYS 60 CO -0.05 0.46 0.15 0.00 -0.92 0.00 0.00 175.35 174.99 3i20 s ALA 61 N -0.21 -0.36 -0.16 5.17 0.00 -0.66 0.70 121.76 126.24 3i20 s ALA 61 Ca 0.18 -0.07 -0.05 0.00 0.00 0.00 0.00 51.96 52.02 3i20 s ALA 61 Cb -0.14 0.08 -0.03 0.00 0.00 0.00 0.00 23.12 23.03 3i20 s ALA 61 CO 0.06 -0.20 -0.00 -1.83 0.00 0.00 0.00 175.76 173.79 3i20 s GLU 62 N -1.28 3.77 0.55 0.00 -1.05 -1.26 0.23 118.70 119.66 3i20 s GLU 62 Ca -0.14 -0.46 -0.20 0.00 -0.15 0.00 0.00 54.97 54.03 3i20 s GLU 62 Cb -0.07 -3.02 -0.05 0.00 -0.44 0.00 0.00 34.13 30.55 3i20 s GLU 62 CO 0.02 0.26 1.21 0.14 0.95 0.00 0.00 175.26 177.83 3i20 s VAL 63 N 0.34 2.75 -0.46 1.83 -7.23 -1.11 -1.72 120.40 114.80 3i20 s VAL 63 Ca -0.01 0.50 0.06 0.00 -1.81 0.00 0.00 61.98 60.72 3i20 s VAL 63 Cb -0.13 -3.22 0.18 0.00 0.56 0.00 0.00 36.38 33.76 3i20 s VAL 63 CO 0.02 -0.07 0.55 -0.69 -0.31 0.00 0.00 175.10 174.61 3i20 s VAL 64 N -1.57 -0.50 0.06 1.32 1.01 0.47 -3.91 120.40 117.28 3i20 s VAL 64 Ca 0.73 -1.43 0.00 0.00 0.00 0.00 0.00 61.98 61.28 3i20 s VAL 64 Cb -0.30 -0.48 0.00 0.00 0.00 0.00 0.00 36.38 35.60 3i20 s VAL 64 CO 0.34 -0.46 0.00 0.00 0.00 0.00 0.00 175.10 174.98 3i20 n ALA 65 N 3.20 -2.75 -2.10 5.51 0.00 -1.24 -4.19 120.51 118.95 3i20 n ALA 65 Ca 0.20 0.13 -0.21 0.00 0.00 0.00 0.00 53.44 53.56 3i20 n ALA 65 Cb 0.52 -0.75 0.02 0.00 0.00 0.00 0.00 19.45 19.24 3i20 n ALA 65 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.50 176.49 3i20 s HIS 66 N -0.20 2.95 -0.95 0.00 3.76 -1.26 -2.00 115.29 117.60 3i20 s HIS 66 Ca 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 55.06 54.87 3i20 s HIS 66 Cb 0.00 -2.53 0.00 0.00 1.11 0.00 0.00 32.58 31.16 3i20 s HIS 66 CO 0.00 -0.62 0.00 0.41 -0.85 0.00 0.00 174.74 173.68 3i20 n GLY 67 N -2.15 -1.01 2.98 -2.22 0.00 0.28 -4.97 105.19 98.10 3i20 n GLY 67 Ca 0.06 -0.81 -0.21 0.00 0.00 0.00 0.00 46.02 45.05 3i20 n GLY 67 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i20 s ARG 68 N -0.38 1.06 0.87 1.61 0.52 -1.26 -1.25 118.95 120.12 3i20 s ARG 68 Ca 0.00 -0.27 -0.13 0.00 -0.52 0.00 0.00 55.73 54.81 3i20 s ARG 68 Cb 0.00 -0.97 0.12 0.00 0.52 0.00 0.00 34.95 34.62 3i20 s ARG 68 CO 0.00 0.05 1.20 0.20 0.02 0.00 0.00 175.30 176.77 3i20 s GLY 69 N 0.47 1.63 0.14 -3.53 0.00 -0.61 -4.93 107.32 100.48 3i20 s GLY 69 Ca -0.08 -0.75 -0.31 0.00 0.00 0.00 0.00 44.72 43.58 3i20 s GLY 69 CO 0.01 -0.18 1.74 -0.54 0.00 0.00 0.00 173.10 174.13 3i20 s GLU 70 N -5.59 4.15 0.73 2.90 2.02 -1.26 -4.48 118.70 117.17 3i20 s GLU 70 Ca 0.65 2.53 -0.17 0.00 0.02 0.00 0.00 54.97 58.00 3i20 s GLU 70 Cb -0.10 -3.41 -0.15 0.00 0.10 0.00 0.00 34.13 30.57 3i20 s GLU 70 CO 0.51 -0.77 -0.44 1.17 0.02 0.00 0.00 175.26 175.74 3i20 n LYS 71 N 5.03 0.00 -3.70 1.61 4.81 -1.26 -4.77 118.16 119.88 3i20 n LYS 71 Ca 0.16 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.48 3i20 n LYS 71 Cb 0.38 -1.00 -0.13 0.00 0.02 0.00 0.00 35.03 34.30 3i20 n LYS 71 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3i20 s VAL 72 N -1.99 -0.20 -0.02 3.15 0.11 -0.23 -4.94 120.40 116.26 3i20 s VAL 72 Ca 0.49 0.21 -0.30 0.00 -2.93 0.00 0.00 61.98 59.45 3i20 s VAL 72 Cb -0.35 -0.41 -0.04 0.00 -1.53 0.00 0.00 36.38 34.05 3i20 s VAL 72 CO 0.74 0.09 1.21 -0.54 -3.33 0.00 0.00 175.10 173.26 3i20 s LYS 73 N 1.78 4.37 -0.34 1.54 -0.14 -1.26 -2.72 119.74 122.97 3i20 s LYS 73 Ca -0.05 1.71 -0.07 0.00 -1.36 0.00 0.00 55.97 56.21 3i20 s LYS 73 Cb -0.11 -3.50 0.04 0.00 -1.68 0.00 0.00 37.83 32.58 3i20 s LYS 73 CO -0.09 -0.40 0.11 0.42 -0.76 0.00 0.00 175.35 174.64 3i20 s ILE 74 N 1.90 3.84 -0.20 2.17 1.09 0.31 -4.95 121.20 125.36 3i20 s ILE 74 Ca 0.57 -1.12 -0.03 0.00 -1.10 0.00 0.00 60.65 58.97 3i20 s ILE 74 Cb -0.26 -3.17 -0.01 0.00 -1.06 0.00 0.00 42.46 37.95 3i20 s ILE 74 CO 0.24 -0.18 -0.05 -0.69 -0.10 0.00 0.00 174.94 174.16 3i20 s VAL 75 N 1.41 3.45 -0.16 2.92 1.01 -1.26 0.73 120.40 128.50 3i20 s VAL 75 Ca -0.01 -0.48 -0.03 0.00 0.00 0.00 0.00 61.98 61.46 3i20 s VAL 75 Cb -0.19 -2.55 -0.02 0.00 0.00 0.00 0.00 36.38 33.61 3i20 s VAL 75 CO 0.03 0.44 -0.06 -0.54 0.00 0.00 0.00 175.10 174.98 3i20 s LYS 76 N 1.18 3.58 -0.02 2.72 1.02 0.13 -4.99 119.74 123.35 3i20 s LYS 76 Ca 0.02 -0.57 0.00 0.00 0.02 0.00 0.00 55.97 55.45 3i20 s LYS 76 Cb -0.14 -2.87 0.02 0.00 -0.52 0.00 0.00 37.83 34.32 3i20 s LYS 76 CO -0.01 0.19 -0.00 0.12 -0.92 0.00 0.00 175.35 174.73 3i20 s PHE 77 N 0.47 0.29 -0.23 3.18 2.19 -1.26 -1.22 117.98 121.41 3i20 s PHE 77 Ca -0.05 -0.00 0.02 0.00 0.33 0.00 0.00 56.93 57.23 3i20 s PHE 77 Cb -0.15 -0.36 0.05 0.00 -1.31 0.00 0.00 43.02 41.26 3i20 s PHE 77 CO 0.03 -0.10 -0.12 0.50 1.83 0.00 0.00 175.22 177.36 3i20 s ARG 78 N 0.83 2.24 0.15 10.12 6.06 -0.48 -5.00 118.95 132.87 3i20 s ARG 78 Ca -0.08 -1.07 -0.31 0.00 -2.50 0.00 0.00 55.73 51.77 3i20 s ARG 78 Cb -0.11 -2.66 -0.08 0.00 0.06 0.00 0.00 34.95 32.15 3i20 s ARG 78 CO -0.01 -0.47 1.32 -0.98 -2.50 0.00 0.00 175.30 172.66 3i20 s ARG 79 N 1.25 4.37 0.00 5.12 1.70 -1.26 -2.58 118.95 127.55 3i20 s ARG 79 Ca -0.04 2.02 0.00 0.00 -0.47 0.00 0.00 55.73 57.24 3i20 s ARG 79 Cb -0.18 -3.24 0.00 0.00 -0.57 0.00 0.00 34.95 30.97 3i20 s ARG 79 CO -0.07 -0.31 0.00 0.54 -1.08 0.00 0.00 175.30 174.37 3i20 n ARG 80 N 3.30 0.00 -0.80 3.89 1.74 -1.26 -4.84 116.66 118.69 3i20 n ARG 80 Ca 0.08 0.00 -0.16 0.00 -0.77 0.00 0.00 57.85 57.01 3i20 n ARG 80 Cb 0.43 -0.65 0.07 0.00 -1.02 0.00 0.00 32.46 31.30 3i20 n ARG 80 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 3i20 n LYS 81 N -0.57 1.79 -4.44 5.56 4.76 -1.07 -4.86 118.16 119.35 3i20 n LYS 81 Ca 0.00 -1.72 -0.37 0.00 -2.87 0.00 0.00 58.31 53.35 3i20 n LYS 81 Cb 0.00 -1.67 -0.09 0.00 -1.84 0.00 0.00 35.03 31.43 3i20 n LYS 81 CO 0.00 0.00 0.00 1.58 -1.37 0.00 0.00 177.40 177.61 3i20 n HIS 82 N -0.14 -1.22 -3.86 2.13 -0.00 -1.26 -4.90 115.22 105.99 3i20 n HIS 82 Ca 0.34 0.66 -0.12 0.00 -0.00 0.00 0.00 57.72 58.60 3i20 n HIS 82 Cb 0.89 -2.31 -0.12 0.00 -0.00 0.00 0.00 29.99 28.45 3i20 n HIS 82 CO 0.00 0.00 0.00 -0.47 -0.00 0.00 0.00 176.34 175.87 3i20 s TYR 83 N -3.76 -0.05 0.00 1.57 6.14 -1.25 -5.09 117.35 114.92 3i20 s TYR 83 Ca 0.46 0.12 0.00 0.00 0.64 0.00 0.00 57.07 58.30 3i20 s TYR 83 Cb -0.27 -0.00 0.00 0.00 0.42 0.00 0.00 41.96 42.11 3i20 s TYR 83 CO 1.01 -0.13 0.00 2.89 0.64 0.00 0.00 175.55 179.96 3i20 n ARG 84 N 2.47 0.00 -3.67 4.97 1.85 -1.26 -1.39 116.66 119.64 3i20 n ARG 84 Ca -0.16 0.00 -0.11 0.00 -1.00 0.00 0.00 57.85 56.58 3i20 n ARG 84 Cb 0.58 0.00 -0.09 0.00 -1.05 0.00 0.00 32.46 31.90 3i20 n ARG 84 CO 0.00 0.00 0.00 -1.59 -0.01 0.00 0.00 177.63 176.03 3i20 s LYS 85 N -1.61 0.61 0.22 2.89 -2.85 -0.35 -4.99 119.74 113.67 3i20 s LYS 85 Ca 0.00 0.95 0.05 0.00 -1.00 0.00 0.00 55.97 55.97 3i20 s LYS 85 Cb 0.00 0.17 -0.03 0.00 -2.06 0.00 0.00 37.83 35.91 3i20 s LYS 85 CO 0.00 -0.12 0.32 -0.65 0.10 0.00 0.00 175.35 175.00 3i20 s GLN 86 N 1.05 3.36 -0.28 1.78 -0.21 -1.26 0.19 119.66 124.29 3i20 s GLN 86 Ca -0.06 -0.77 -0.19 0.00 0.02 0.00 0.00 55.36 54.36 3i20 s GLN 86 Cb -0.06 -2.85 0.11 0.00 1.00 0.00 0.00 33.01 31.21 3i20 s GLN 86 CO -0.10 0.44 0.89 -1.14 -2.12 0.00 0.00 175.29 173.26 3i20 s GLN 87 N -3.81 0.54 0.03 2.91 0.74 0.22 -4.94 119.66 115.35 3i20 s GLN 87 Ca 0.34 0.83 -0.00 0.00 0.05 0.00 0.00 55.36 56.57 3i20 s GLN 87 Cb -0.09 0.17 -0.04 0.00 1.10 0.00 0.00 33.01 34.15 3i20 s GLN 87 CO 0.28 -0.10 0.15 0.20 -0.55 0.00 0.00 175.29 175.28 3i20 s GLY 88 N 1.06 2.12 -0.10 2.59 0.00 -1.26 0.12 107.32 111.84 3i20 s GLY 88 Ca -0.05 -0.85 -0.16 0.00 0.00 0.00 0.00 44.72 43.65 3i20 s GLY 88 CO -0.13 -0.78 0.40 -1.58 0.00 0.00 0.00 173.10 171.01 3i20 s HIS 89 N -1.36 -0.38 0.00 1.90 5.04 -1.10 -4.95 115.29 114.44 3i20 s HIS 89 Ca 0.29 0.82 0.00 0.00 -1.54 0.00 0.00 55.06 54.63 3i20 s HIS 89 Cb -0.13 0.16 0.00 0.00 0.04 0.00 0.00 32.58 32.65 3i20 s HIS 89 CO 0.21 -0.31 0.00 0.54 -2.34 0.00 0.00 174.74 172.84 3i20 n ARG 90 N 2.14 0.00 0.00 2.88 1.74 -1.26 -1.07 116.66 121.09 3i20 n ARG 90 Ca -0.17 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.91 3i20 n ARG 90 Cb 0.57 -0.05 0.00 0.00 -1.02 0.00 0.00 32.46 31.96 3i20 n ARG 90 CO 0.00 0.00 0.00 0.94 -1.52 0.00 0.00 177.63 177.05 3i20 n GLN 91 N -1.49 0.00 -0.55 5.56 -0.06 -1.26 -4.21 117.38 115.36 3i20 n GLN 91 Ca 0.00 0.00 -0.29 0.00 -2.00 0.00 0.00 57.00 54.71 3i20 n GLN 91 Cb 0.00 0.00 0.26 0.00 -4.06 0.00 0.00 30.24 26.44 3i20 n GLN 91 CO 0.00 0.00 0.00 -1.58 -0.20 0.00 0.00 177.06 175.28 3i20 s TRP 92 N 0.00 0.76 -0.27 3.69 0.52 -1.26 -1.58 118.94 120.81 3i20 s TRP 92 Ca 0.00 0.93 -0.29 0.00 0.02 0.00 0.00 56.10 56.77 3i20 s TRP 92 Cb 0.00 -3.06 0.18 0.00 -1.15 0.00 0.00 33.47 29.45 3i20 s TRP 92 CO 0.00 -4.20 1.31 -0.59 0.02 0.00 0.00 176.95 173.49 3i20 s PHE 93 N -2.46 -0.09 0.06 -1.98 -0.12 -0.38 -4.34 117.98 108.67 3i20 s PHE 93 Ca 0.68 0.17 0.09 0.00 -0.05 0.00 0.00 56.93 57.82 3i20 s PHE 93 Cb -0.21 0.49 -0.03 0.00 -0.63 0.00 0.00 43.02 42.64 3i20 s PHE 93 CO 0.62 -0.08 -0.25 0.95 -0.05 0.00 0.00 175.22 176.41 3i20 s THR 94 N -0.94 2.02 -0.10 -4.49 -4.23 -0.75 -0.55 115.64 106.61 3i20 s THR 94 Ca 0.07 -1.40 -0.01 0.00 -1.18 0.00 0.00 61.69 59.17 3i20 s THR 94 Cb -0.01 -1.75 -0.03 0.00 1.34 0.00 0.00 72.50 72.05 3i20 s THR 94 CO -0.07 0.27 -0.04 -1.81 -0.54 0.00 0.00 174.62 172.42 3i20 s ASP 95 N -1.37 4.81 0.16 3.99 1.11 -0.85 -1.40 116.67 123.13 3i20 s ASP 95 Ca 0.11 -0.02 0.11 0.00 0.18 0.00 0.00 52.55 52.92 3i20 s ASP 95 Cb -0.10 -1.42 -0.04 0.00 1.07 0.00 0.00 42.92 42.43 3i20 s ASP 95 CO 0.03 0.31 -0.24 0.68 1.18 0.00 0.00 175.17 177.13 3i20 s VAL 96 N -0.48 2.19 -0.45 -1.27 -7.23 0.11 -0.40 120.40 112.87 3i20 s VAL 96 Ca 0.07 -1.88 0.22 0.00 -1.81 0.00 0.00 61.98 58.58 3i20 s VAL 96 Cb -0.12 -1.99 -0.28 0.00 0.56 0.00 0.00 36.38 34.56 3i20 s VAL 96 CO 0.02 -0.07 0.69 1.17 -0.31 0.00 0.00 175.10 176.60 3i20 n LYS 97 N 0.56 0.38 -2.10 4.82 4.81 -0.70 -0.59 118.16 125.33 3i20 n LYS 97 Ca -0.15 -0.11 -0.02 0.00 -0.87 0.00 0.00 58.31 57.16 3i20 n LYS 97 Cb 0.55 -1.52 -0.02 0.00 0.02 0.00 0.00 35.03 34.06 3i20 n LYS 97 CO 0.00 0.00 0.00 -0.89 1.17 0.00 0.00 177.40 177.68 3i20 n ILE 98 N -1.95 -8.07 0.32 3.15 2.08 -1.26 -3.42 119.36 110.20 3i20 n ILE 98 Ca -0.00 1.36 0.04 0.00 0.56 0.00 0.00 62.75 64.70 3i20 n ILE 98 Cb 0.47 -5.27 0.02 0.00 -0.75 0.00 0.00 39.64 34.11 3i20 n ILE 98 CO 0.00 0.00 0.00 0.35 0.56 0.00 0.00 176.55 177.46 3i20 n THR 99 N 0.76 0.00 0.00 1.39 -2.24 0.15 0.99 114.28 115.33 3i20 n THR 99 Ca -0.17 -0.47 0.00 0.00 -2.27 0.00 0.00 64.05 61.14 3i20 n THR 99 Cb 0.26 1.13 0.00 0.00 -2.10 0.00 0.00 70.33 69.62 3i20 n THR 99 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i20 n GLY 100 N 0.55 0.52 2.92 3.38 0.00 0.22 -4.87 105.19 107.92 3i20 n GLY 100 Ca 0.04 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.94 3i20 n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3i20 n ILE 101 N 0.00 -7.69 -2.93 -0.61 2.08 -1.23 -4.74 119.36 104.24 3i20 n ILE 101 Ca 0.00 -1.10 -0.43 0.00 0.56 0.00 0.00 62.75 61.78 3i20 n ILE 101 Cb 0.00 -5.89 -0.05 0.00 -0.75 0.00 0.00 39.64 32.95 3i20 n ILE 101 CO 0.00 0.00 0.00 -0.44 0.56 0.00 0.00 176.55 176.67 3i20 s SER 102 N -3.31 6.51 0.00 4.38 0.01 -0.40 -5.02 113.70 115.87 3i20 s SER 102 Ca 0.37 0.19 0.00 0.00 1.31 0.00 0.00 55.95 57.82 3i20 s SER 102 Cb -0.05 -2.40 0.00 0.00 0.21 0.00 0.00 66.02 63.78 3i20 s SER 102 CO 0.60 -0.84 0.39 0.00 0.41 0.00 0.00 173.24 173.80