#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pba n HIS 2 N 0.00 0.16 0.00 1.57 1.44 -1.26 -4.87 115.22 112.25 1pba n HIS 2 Ca 0.00 -2.04 0.00 0.00 -2.01 0.00 0.00 57.72 53.67 1pba n HIS 2 Cb 0.00 0.35 0.00 0.00 0.12 0.00 0.00 29.99 30.46 1pba n HIS 2 CO 0.00 0.00 0.00 0.43 -2.81 0.00 0.00 176.34 173.96 1pba n SER 3 N -0.86 0.00 -4.31 4.39 7.64 -1.26 -5.07 113.62 114.15 1pba n SER 3 Ca -0.01 0.00 -0.16 0.00 1.01 0.00 0.00 58.87 59.71 1pba n SER 3 Cb 0.83 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.92 1pba n SER 3 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1pba s GLY 4 N -0.60 1.55 0.27 0.23 0.00 -1.26 -5.17 107.32 102.34 1pba s GLY 4 Ca 0.00 -1.77 0.08 0.00 0.00 0.00 0.00 44.72 43.03 1pba s GLY 4 CO 0.00 -1.61 0.15 -0.54 0.00 0.00 0.00 173.10 171.09 1pba s GLU 5 N -3.93 2.68 0.53 2.90 0.41 -1.26 0.00 118.70 120.03 1pba s GLU 5 Ca 0.30 -1.23 0.05 0.00 -0.41 0.00 0.00 54.97 53.69 1pba s GLU 5 Cb 0.07 -2.41 0.03 0.00 -1.78 0.00 0.00 34.13 30.03 1pba s GLU 5 CO 0.09 0.33 0.32 -1.01 -0.49 0.00 0.00 175.26 174.51 1pba s HIS 6 N -2.23 1.71 0.00 1.61 3.76 -1.22 -4.76 115.29 114.16 1pba s HIS 6 Ca 0.34 -0.85 0.00 0.00 -0.15 0.00 0.00 55.06 54.39 1pba s HIS 6 Cb -0.07 -1.86 0.00 0.00 1.11 0.00 0.00 32.58 31.76 1pba s HIS 6 CO 0.23 -0.32 0.00 0.34 -0.85 0.00 0.00 174.74 174.14 1pba n PHE 7 N -1.65 0.00 0.00 1.40 7.35 -1.26 -4.72 117.46 118.58 1pba n PHE 7 Ca -0.05 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.64 1pba n PHE 7 Cb 0.65 0.04 0.00 0.00 0.35 0.00 0.00 39.48 40.51 1pba n PHE 7 CO 0.00 0.00 0.00 0.39 -0.76 0.00 0.00 176.76 176.39 1pba n GLU 8 N -2.22 0.00 0.00 -4.13 4.71 -1.26 -4.61 120.64 113.13 1pba n GLU 8 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.15 1pba n GLU 8 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.43 1pba n GLU 8 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1pba n GLY 9 N 0.00 4.73 3.54 0.62 0.00 -1.26 -5.03 105.19 107.79 1pba n GLY 9 Ca 0.00 -0.91 -0.31 0.00 0.00 0.00 0.00 46.02 44.81 1pba n GLY 9 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1pba n GLU 10 N -1.83 0.76 -4.16 1.61 1.02 -1.26 -4.51 120.64 112.27 1pba n GLU 10 Ca 0.00 -0.20 -0.24 0.00 -0.02 0.00 0.00 57.16 56.70 1pba n GLU 10 Cb 0.00 -3.17 -0.06 0.00 -0.02 0.00 0.00 31.44 28.19 1pba n GLU 10 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 1pba s LYS 11 N 8.47 2.68 -0.04 3.49 1.02 -1.26 -5.02 119.74 129.08 1pba s LYS 11 Ca 1.03 -1.09 0.04 0.00 0.02 0.00 0.00 55.97 55.97 1pba s LYS 11 Cb -0.32 -2.46 -0.03 0.00 -0.52 0.00 0.00 37.83 34.50 1pba s LYS 11 CO 0.26 0.43 -0.14 0.08 -0.92 0.00 0.00 175.35 175.06 1pba s VAL 12 N -1.98 3.08 0.21 3.17 1.01 -1.26 -3.35 120.40 121.28 1pba s VAL 12 Ca 0.31 -0.76 0.10 0.00 0.00 0.00 0.00 61.98 61.63 1pba s VAL 12 Cb -0.08 -2.22 -0.05 0.00 0.00 0.00 0.00 36.38 34.03 1pba s VAL 12 CO 0.22 0.56 -0.19 -0.36 0.00 0.00 0.00 175.10 175.34 1pba s PHE 13 N -0.76 2.00 -0.04 5.22 0.40 -0.92 -4.72 117.98 119.16 1pba s PHE 13 Ca 0.12 -0.44 -0.02 0.00 -0.60 0.00 0.00 56.93 56.00 1pba s PHE 13 Cb -0.11 -0.94 0.03 0.00 0.51 0.00 0.00 43.02 42.51 1pba s PHE 13 CO 0.01 0.48 0.08 0.50 0.70 0.00 0.00 175.22 176.99 1pba s ARG 14 N -3.19 0.04 -0.13 0.44 3.52 -1.20 -2.40 118.95 116.03 1pba s ARG 14 Ca 0.22 0.24 0.01 0.00 -0.13 0.00 0.00 55.73 56.07 1pba s ARG 14 Cb -0.05 -0.16 -0.01 0.00 -1.56 0.00 0.00 34.95 33.18 1pba s ARG 14 CO 0.10 -0.13 -0.15 0.08 -0.81 0.00 0.00 175.30 174.38 1pba s VAL 15 N 0.88 2.85 -0.98 7.11 1.01 0.55 -2.20 120.40 129.62 1pba s VAL 15 Ca -0.07 -0.73 -0.01 0.00 0.00 0.00 0.00 61.98 61.17 1pba s VAL 15 Cb -0.10 -2.19 0.32 0.00 0.00 0.00 0.00 36.38 34.41 1pba s VAL 15 CO -0.03 0.53 1.59 -3.20 0.00 0.00 0.00 175.10 173.98 1pba n ASN 16 N 3.59 6.63 -3.31 3.32 5.15 0.55 0.06 115.26 131.25 1pba n ASN 16 Ca -0.18 -3.60 -0.19 0.00 -0.60 0.00 0.00 54.58 50.01 1pba n ASN 16 Cb 0.53 -1.11 -0.16 0.00 -0.53 0.00 0.00 39.78 38.51 1pba n ASN 16 CO 0.00 0.00 0.00 1.33 1.40 0.00 0.00 177.26 179.99 1pba n VAL 17 N 0.37 0.00 -0.37 3.44 0.24 -0.75 -4.70 118.33 116.55 1pba n VAL 17 Ca 0.38 -0.29 -0.08 0.00 -2.04 0.00 0.00 64.34 62.31 1pba n VAL 17 Cb 0.30 -0.08 -0.06 0.00 -1.47 0.00 0.00 33.84 32.53 1pba n VAL 17 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1pba n GLU 18 N 4.50 -0.36 0.00 7.34 1.02 -1.26 -0.19 120.64 131.70 1pba n GLU 18 Ca 0.50 1.37 0.00 0.00 -0.02 0.00 0.00 57.16 59.01 1pba n GLU 18 Cb 0.09 -2.02 0.00 0.00 -0.02 0.00 0.00 31.44 29.49 1pba n GLU 18 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1pba n ASP 19 N -5.17 0.00 -0.19 1.62 -0.08 -1.26 -1.81 116.55 109.65 1pba n ASP 19 Ca 0.03 0.00 -0.07 0.00 -1.51 0.00 0.00 54.79 53.25 1pba n ASP 19 Cb 0.26 0.00 0.03 0.00 2.34 0.00 0.00 41.12 43.75 1pba n ASP 19 CO 0.00 0.00 0.00 -0.33 0.12 0.00 0.00 177.20 176.99 1pba h GLU 20 N 0.00 0.73 -0.59 -0.67 4.39 -1.96 -2.49 114.58 113.99 1pba h GLU 20 Ca 0.00 -0.05 0.11 0.00 0.34 0.00 0.00 59.36 59.76 1pba h GLU 20 Cb 0.00 -0.16 -0.11 0.00 -0.10 0.00 0.00 28.75 28.37 1pba h GLU 20 CO 0.00 0.49 -0.26 -0.97 -1.16 0.00 0.00 179.01 177.12 1pba h ASN 21 N 0.74 -0.90 -0.20 1.42 -1.24 -1.96 0.12 115.58 113.55 1pba h ASN 21 Ca 0.20 0.21 0.04 0.00 0.71 0.00 0.00 56.30 57.46 1pba h ASN 21 Cb -0.07 0.49 -0.04 0.00 0.73 0.00 0.00 38.32 39.43 1pba h ASN 21 CO -0.04 -0.27 -0.08 0.44 -1.29 0.00 0.00 177.43 176.19 1pba h ASP 22 N -0.11 -0.26 -0.47 1.15 5.19 -1.81 0.50 116.42 120.62 1pba h ASP 22 Ca 0.26 0.07 0.11 0.00 -0.62 0.00 0.00 57.03 56.85 1pba h ASP 22 Cb 0.52 0.16 -0.02 0.00 0.18 0.00 0.00 39.33 40.16 1pba h ASP 22 CO -0.65 -0.10 0.33 0.40 -3.12 0.00 0.00 179.24 176.09 1pba h ILE 23 N -0.04 0.83 0.03 0.35 2.04 -0.80 0.56 117.51 120.49 1pba h ILE 23 Ca 0.11 -0.04 -0.00 0.00 1.00 0.00 0.00 64.86 65.92 1pba h ILE 23 Cb 0.20 0.69 0.00 0.00 -0.74 0.00 0.00 36.82 36.96 1pba h ILE 23 CO -0.23 0.02 -0.02 0.28 0.00 0.00 0.00 178.15 178.20 1pba h SER 24 N 0.13 -0.04 -0.97 1.72 0.02 0.19 -1.47 113.55 113.13 1pba h SER 24 Ca 0.22 0.00 0.25 0.00 -0.84 0.00 0.00 61.79 61.43 1pba h SER 24 Cb 0.70 0.01 -0.13 0.00 0.14 0.00 0.00 62.40 63.12 1pba h SER 24 CO -0.03 0.06 0.51 -0.33 -1.14 0.00 0.00 176.83 175.90 1pba h GLU 25 N -0.22 0.44 0.30 3.45 5.08 -0.01 0.45 114.58 124.06 1pba h GLU 25 Ca -0.00 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.31 1pba h GLU 25 Cb 0.04 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.19 1pba h GLU 25 CO 0.01 0.29 -0.14 1.25 -1.00 0.00 0.00 179.01 179.41 1pba h LEU 26 N 0.45 -0.34 -1.21 1.33 5.85 0.03 -1.79 115.31 119.63 1pba h LEU 26 Ca 0.64 -0.04 0.19 0.00 0.84 0.00 0.00 57.88 59.51 1pba h LEU 26 Cb 1.27 0.09 -0.09 0.00 0.37 0.00 0.00 40.66 42.30 1pba h LEU 26 CO -0.53 -0.18 0.61 0.45 -0.34 0.00 0.00 178.44 178.45 1pba h HIS 27 N -0.47 0.87 -0.91 1.25 3.86 0.85 0.51 115.15 121.12 1pba h HIS 27 Ca -0.04 0.03 0.15 0.00 -1.16 0.00 0.00 60.37 59.34 1pba h HIS 27 Cb 0.35 -0.26 -0.07 0.00 1.06 0.00 0.00 27.41 28.49 1pba h HIS 27 CO -0.04 0.22 0.58 1.49 0.86 0.00 0.00 177.93 181.04 1pba h GLU 28 N 0.65 0.68 0.00 2.45 4.57 0.18 0.10 114.58 123.22 1pba h GLU 28 Ca 0.53 -0.04 -0.00 0.00 -1.18 0.00 0.00 59.36 58.67 1pba h GLU 28 Cb 0.98 -0.15 -0.00 0.00 -0.16 0.00 0.00 28.75 29.41 1pba h GLU 28 CO -0.29 0.45 -0.01 1.25 -1.18 0.00 0.00 179.01 179.23 1pba h LEU 29 N 0.71 0.00 -0.95 1.64 5.85 -0.64 0.23 115.31 122.15 1pba h LEU 29 Ca 0.46 0.00 0.00 0.00 0.84 0.00 0.00 57.88 59.18 1pba h LEU 29 Cb 0.73 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.76 1pba h LEU 29 CO -0.22 0.01 0.00 0.00 -0.34 0.00 0.00 178.44 177.90 1pba n ALA 30 N -2.28 2.60 0.23 1.25 0.00 0.36 -1.28 120.51 121.40 1pba n ALA 30 Ca -0.03 -0.33 0.10 0.00 0.00 0.00 0.00 53.44 53.18 1pba n ALA 30 Cb 0.10 -1.00 -0.14 0.00 0.00 0.00 0.00 19.45 18.40 1pba n ALA 30 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1pba n SER 31 N 0.03 0.61 0.07 0.00 2.88 0.83 -4.57 113.62 113.47 1pba n SER 31 Ca 0.06 -0.25 0.00 0.00 -1.33 0.00 0.00 58.87 57.35 1pba n SER 31 Cb 0.26 1.66 0.00 0.00 -0.75 0.00 0.00 64.21 65.38 1pba n SER 31 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1pba n THR 32 N -1.99 0.53 -3.23 2.46 -2.24 -1.07 -4.92 114.28 103.81 1pba n THR 32 Ca -0.02 0.17 -0.38 0.00 -2.27 0.00 0.00 64.05 61.55 1pba n THR 32 Cb 0.46 -1.10 -0.02 0.00 -2.10 0.00 0.00 70.33 67.56 1pba n THR 32 CO 0.00 0.00 0.00 -1.14 -0.57 0.00 0.00 175.07 173.36 1pba n ARG 33 N -3.33 3.66 -1.56 -0.78 0.63 -0.40 -5.04 116.66 109.83 1pba n ARG 33 Ca 0.00 -4.57 -0.44 0.00 -0.92 0.00 0.00 57.85 51.92 1pba n ARG 33 Cb 0.07 -2.44 -0.01 0.00 0.45 0.00 0.00 32.46 30.52 1pba n ARG 33 CO 0.00 0.00 0.00 0.94 -2.51 0.00 0.00 177.63 176.06 1pba n GLN 34 N 1.48 1.16 -3.05 -0.14 -0.06 -1.25 -4.51 117.38 111.02 1pba n GLN 34 Ca 0.26 0.41 -0.09 0.00 -2.00 0.00 0.00 57.00 55.58 1pba n GLN 34 Cb 0.36 -1.75 -0.03 0.00 -4.06 0.00 0.00 30.24 24.76 1pba n GLN 34 CO 0.00 0.00 0.00 -0.89 -0.20 0.00 0.00 177.06 175.97 1pba n ILE 35 N 0.08 0.00 -5.12 1.69 5.41 -1.26 -5.04 119.36 115.11 1pba n ILE 35 Ca 0.11 -1.15 -0.32 0.00 1.00 0.00 0.00 62.75 62.38 1pba n ILE 35 Cb 0.32 0.59 -0.16 0.00 -0.71 0.00 0.00 39.64 39.69 1pba n ILE 35 CO 0.00 0.00 0.00 1.51 0.00 0.00 0.00 176.55 178.06 1pba s ASP 36 N -2.14 3.38 -0.01 4.38 -4.77 -1.26 -5.10 116.67 111.15 1pba s ASP 36 Ca 0.19 -0.43 -0.01 0.00 -3.30 0.00 0.00 52.55 49.00 1pba s ASP 36 Cb 0.01 -1.00 -0.04 0.00 -1.09 0.00 0.00 42.92 40.79 1pba s ASP 36 CO 0.13 0.24 0.08 -0.36 0.70 0.00 0.00 175.17 175.96 1pba s PHE 37 N -0.14 3.28 -0.09 2.11 0.40 -1.26 -3.54 117.98 118.75 1pba s PHE 37 Ca -0.03 0.21 0.00 0.00 -0.60 0.00 0.00 56.93 56.51 1pba s PHE 37 Cb -0.14 -1.74 -0.06 0.00 0.51 0.00 0.00 43.02 41.59 1pba s PHE 37 CO 0.04 0.55 -0.09 0.91 0.70 0.00 0.00 175.22 177.33 1pba n TRP 38 N 1.25 0.00 -4.51 0.36 7.02 0.55 -4.94 117.44 117.17 1pba n TRP 38 Ca -0.13 0.00 -0.24 0.00 -1.02 0.00 0.00 57.50 56.10 1pba n TRP 38 Cb 0.53 -0.35 -0.14 0.00 -2.42 0.00 0.00 31.31 28.93 1pba n TRP 38 CO 0.00 0.00 0.00 0.15 -2.02 0.00 0.00 177.69 175.82 1pba s LYS 39 N -2.18 1.26 -0.04 -0.99 3.01 -0.65 -4.42 119.74 115.73 1pba s LYS 39 Ca -0.12 -0.97 -0.03 0.00 -1.01 0.00 0.00 55.97 53.84 1pba s LYS 39 Cb 0.03 -1.39 -0.01 0.00 -1.01 0.00 0.00 37.83 35.45 1pba s LYS 39 CO 0.21 0.35 0.17 -1.00 0.51 0.00 0.00 175.35 175.59 1pba h PRO 40 N 4.68 -0.09 0.00 -1.68 0.13 -1.87 0.19 132.00 133.36 1pba h PRO 40 Ca -0.43 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 1pba h PRO 40 Cb 1.17 0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.32 1pba h PRO 40 CO 0.43 -0.06 0.00 -0.40 -0.23 0.00 0.00 178.00 177.74 1pba n ASP 41 N -3.46 0.33 -3.02 1.44 5.68 -1.26 -5.09 116.55 111.17 1pba n ASP 41 Ca -0.01 0.05 -0.16 0.00 -0.50 0.00 0.00 54.79 54.17 1pba n ASP 41 Cb 0.04 -0.10 -0.04 0.00 -1.14 0.00 0.00 41.12 39.88 1pba n ASP 41 CO 0.00 0.00 0.00 -0.24 -1.33 0.00 0.00 177.20 175.63 1pba n SER 42 N -2.81 1.31 -0.01 -1.12 2.88 -1.26 -4.76 113.62 107.84 1pba n SER 42 Ca 0.00 -2.34 -0.01 0.00 -1.33 0.00 0.00 58.87 55.19 1pba n SER 42 Cb 0.00 0.59 -0.01 0.00 -0.75 0.00 0.00 64.21 64.04 1pba n SER 42 CO 0.00 0.00 0.00 0.55 -1.23 0.00 0.00 175.04 174.36 1pba n VAL 43 N -0.59 0.12 -0.14 2.46 3.14 -1.26 -4.62 118.33 117.45 1pba n VAL 43 Ca -0.05 -0.06 -0.04 0.00 -2.96 0.00 0.00 64.34 61.24 1pba n VAL 43 Cb 0.38 -0.77 -0.03 0.00 -1.06 0.00 0.00 33.84 32.36 1pba n VAL 43 CO 0.00 0.00 0.00 0.35 -6.46 0.00 0.00 176.83 170.72 1pba n THR 44 N -2.31 -0.23 -1.68 1.55 -2.24 -1.26 -0.04 114.28 108.08 1pba n THR 44 Ca -0.03 0.92 -0.22 0.00 -2.27 0.00 0.00 64.05 62.45 1pba n THR 44 Cb 0.55 -1.15 0.09 0.00 -2.10 0.00 0.00 70.33 67.71 1pba n THR 44 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1pba n GLN 45 N -4.11 2.87 -0.77 -0.78 10.64 -1.26 -5.04 117.38 118.93 1pba n GLN 45 Ca 0.01 -3.66 -0.31 0.00 -1.83 0.00 0.00 57.00 51.21 1pba n GLN 45 Cb 0.09 -2.16 0.16 0.00 -0.86 0.00 0.00 30.24 27.47 1pba n GLN 45 CO 0.00 0.00 0.00 -1.50 -1.83 0.00 0.00 177.06 173.73 1pba s ILE 46 N -4.29 2.25 0.22 -0.39 1.10 0.94 -5.01 121.20 116.02 1pba s ILE 46 Ca 0.53 0.08 0.08 0.00 -0.51 0.00 0.00 60.65 60.83 1pba s ILE 46 Cb 0.44 -2.18 -0.04 0.00 0.15 0.00 0.00 42.46 40.83 1pba s ILE 46 CO 0.01 -0.11 0.05 -0.54 -2.11 0.00 0.00 174.94 172.25 1pba s LYS 47 N -4.68 2.52 0.65 3.50 3.01 -1.26 -5.05 119.74 118.43 1pba s LYS 47 Ca 0.66 -1.18 -0.18 0.00 -1.01 0.00 0.00 55.97 54.26 1pba s LYS 47 Cb -0.22 -2.36 -0.01 0.00 -1.01 0.00 0.00 37.83 34.24 1pba s LYS 47 CO 0.58 0.41 1.28 -2.14 0.51 0.00 0.00 175.35 175.99 1pba s PRO 48 N -3.40 2.53 -1.50 -1.68 0.02 -1.26 -2.73 135.00 126.96 1pba s PRO 48 Ca 0.30 2.02 0.00 0.00 0.02 0.00 0.00 61.00 63.34 1pba s PRO 48 Cb -0.08 -1.85 0.00 0.00 0.02 0.00 0.00 34.50 32.59 1pba s PRO 48 CO 0.21 -1.60 0.00 0.72 -0.33 0.00 0.00 177.00 175.99 1pba n HIS 49 N -1.98 -0.80 -3.92 6.54 8.25 0.74 -4.95 115.22 119.10 1pba n HIS 49 Ca 0.15 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.36 1pba n HIS 49 Cb 0.48 -3.47 -0.03 0.00 1.12 0.00 0.00 29.99 28.10 1pba n HIS 49 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 1pba s SER 50 N -2.24 4.64 -0.20 0.41 1.04 -1.11 -4.92 113.70 111.32 1pba s SER 50 Ca 0.00 -1.12 0.01 0.00 0.48 0.00 0.00 55.95 55.32 1pba s SER 50 Cb 0.00 -0.02 0.02 0.00 0.10 0.00 0.00 66.02 66.13 1pba s SER 50 CO 0.00 -0.85 -0.15 0.42 0.98 0.00 0.00 173.24 173.63 1pba s THR 51 N -2.67 2.30 0.10 2.02 -4.23 -1.26 -1.81 115.64 110.10 1pba s THR 51 Ca 0.37 -1.01 0.02 0.00 -1.18 0.00 0.00 61.69 59.89 1pba s THR 51 Cb -0.01 -2.06 -0.04 0.00 1.34 0.00 0.00 72.50 71.73 1pba s THR 51 CO 0.22 0.40 0.22 -0.69 -0.54 0.00 0.00 174.62 174.24 1pba s VAL 52 N 1.28 5.24 -0.15 2.29 1.01 0.11 -4.58 120.40 125.60 1pba s VAL 52 Ca 0.02 -0.58 -0.01 0.00 0.00 0.00 0.00 61.98 61.41 1pba s VAL 52 Cb -0.15 -3.62 0.04 0.00 0.00 0.00 0.00 36.38 32.65 1pba s VAL 52 CO -0.10 0.03 -0.05 -1.81 0.00 0.00 0.00 175.10 173.17 1pba s ASP 53 N -2.83 2.65 0.20 3.32 1.11 0.66 -0.33 116.67 121.45 1pba s ASP 53 Ca 0.34 -0.57 0.07 0.00 0.18 0.00 0.00 52.55 52.57 1pba s ASP 53 Cb -0.12 -0.87 -0.05 0.00 1.07 0.00 0.00 42.92 42.95 1pba s ASP 53 CO 0.27 -0.18 -0.13 0.72 1.18 0.00 0.00 175.17 177.04 1pba s PHE 54 N 1.67 1.68 0.01 4.23 -0.71 -1.01 -0.33 117.98 123.52 1pba s PHE 54 Ca 0.02 -0.60 0.05 0.00 -1.04 0.00 0.00 56.93 55.36 1pba s PHE 54 Cb -0.15 -0.80 -0.02 0.00 -1.21 0.00 0.00 43.02 40.85 1pba s PHE 54 CO -0.08 0.32 -0.16 0.50 -1.34 0.00 0.00 175.22 174.47 1pba s ARG 55 N -3.66 1.15 0.20 1.99 3.52 -1.23 -2.17 118.95 118.74 1pba s ARG 55 Ca 0.22 -0.67 0.07 0.00 -0.13 0.00 0.00 55.73 55.23 1pba s ARG 55 Cb -0.00 -1.15 -0.04 0.00 -1.56 0.00 0.00 34.95 32.20 1pba s ARG 55 CO 0.07 0.30 0.04 0.14 -0.81 0.00 0.00 175.30 175.04 1pba s VAL 56 N -0.58 3.88 -0.35 7.11 -7.23 -1.21 -4.68 120.40 117.33 1pba s VAL 56 Ca 0.05 -1.45 0.10 0.00 -1.81 0.00 0.00 61.98 58.86 1pba s VAL 56 Cb -0.07 -2.99 0.45 0.00 0.56 0.00 0.00 36.38 34.33 1pba s VAL 56 CO 0.00 -0.18 1.12 0.29 -0.31 0.00 0.00 175.10 176.02 1pba n LYS 57 N -0.41 3.03 0.00 4.82 4.01 -1.26 -4.04 118.16 124.30 1pba n LYS 57 Ca -0.09 -4.11 0.00 0.00 -0.51 0.00 0.00 58.31 53.61 1pba n LYS 57 Cb 0.56 -2.06 0.00 0.00 -0.51 0.00 0.00 35.03 33.02 1pba n LYS 57 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1pba n ALA 58 N -0.53 0.00 0.00 7.82 0.00 -1.26 -4.84 120.51 121.69 1pba n ALA 58 Ca 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.67 1pba n ALA 58 Cb 0.82 -0.24 -0.04 0.00 0.00 0.00 0.00 19.45 19.98 1pba n ALA 58 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 1pba h GLU 59 N 0.95 -0.40 -1.63 0.00 9.09 -1.90 -3.33 114.58 117.36 1pba h GLU 59 Ca 0.00 0.03 -0.45 0.00 0.05 0.00 0.00 59.36 58.99 1pba h GLU 59 Cb 0.00 0.09 -0.35 0.00 -1.65 0.00 0.00 28.75 26.84 1pba h GLU 59 CO 0.00 -0.27 -1.05 -0.25 0.05 0.00 0.00 179.01 177.50 1pba n ASP 60 N -5.42 0.11 -0.02 3.06 9.92 -1.26 -0.85 116.55 122.09 1pba n ASP 60 Ca -0.03 -3.07 -0.09 0.00 -0.53 0.00 0.00 54.79 51.07 1pba n ASP 60 Cb 0.33 -0.16 -0.07 0.00 -0.64 0.00 0.00 41.12 40.58 1pba n ASP 60 CO 0.00 0.00 0.00 0.40 0.13 0.00 0.00 177.20 177.73 1pba h ILE 61 N 1.54 0.97 -0.57 0.53 2.04 -1.96 -3.27 117.51 116.79 1pba h ILE 61 Ca 0.06 -1.55 0.08 0.00 1.00 0.00 0.00 64.86 64.45 1pba h ILE 61 Cb 0.98 1.76 -0.09 0.00 -0.74 0.00 0.00 36.82 38.73 1pba h ILE 61 CO 0.43 0.30 -0.25 0.18 0.00 0.00 0.00 178.15 178.82 1pba n LEU 62 N -4.76 -0.42 -0.08 1.44 4.77 -1.26 0.14 117.00 116.83 1pba n LEU 62 Ca -0.06 1.00 -0.07 0.00 -0.03 0.00 0.00 56.01 56.85 1pba n LEU 62 Cb 0.27 -0.21 -0.01 0.00 -2.33 0.00 0.00 43.42 41.15 1pba n LEU 62 CO 0.21 -0.88 0.83 0.00 -1.33 0.00 0.00 177.39 176.22 1pba h ALA 63 N 0.68 0.22 -0.65 -1.18 0.00 -1.99 0.22 119.26 116.55 1pba h ALA 63 Ca 0.18 0.10 0.08 0.00 0.00 0.00 0.00 54.91 55.26 1pba h ALA 63 Cb 0.32 0.18 -0.06 0.00 0.00 0.00 0.00 17.79 18.23 1pba h ALA 63 CO -0.56 -0.44 0.33 0.28 0.00 0.00 0.00 179.25 178.86 1pba h VAL 64 N 0.04 0.89 0.36 0.00 2.07 0.12 0.12 116.25 119.85 1pba h VAL 64 Ca 0.14 -0.20 -0.01 0.00 0.82 0.00 0.00 66.70 67.45 1pba h VAL 64 Cb 0.20 0.25 -0.03 0.00 -1.52 0.00 0.00 31.29 30.19 1pba h VAL 64 CO -0.27 0.11 -0.46 -0.08 0.02 0.00 0.00 177.57 176.89 1pba h GLU 65 N 0.59 -0.81 -0.30 1.57 4.57 0.13 0.25 114.58 120.58 1pba h GLU 65 Ca 0.31 0.06 0.04 0.00 -1.18 0.00 0.00 59.36 58.58 1pba h GLU 65 Cb 0.28 0.18 -0.06 0.00 -0.16 0.00 0.00 28.75 28.99 1pba h GLU 65 CO -0.23 -0.54 -0.41 0.22 -1.18 0.00 0.00 179.01 176.87 1pba h ASP 66 N -0.84 -1.36 -0.92 1.04 1.82 0.13 1.12 116.42 117.40 1pba h ASP 66 Ca -0.04 0.18 0.21 0.00 -0.39 0.00 0.00 57.03 56.98 1pba h ASP 66 Cb 0.76 0.56 -0.12 0.00 0.68 0.00 0.00 39.33 41.21 1pba h ASP 66 CO -0.11 -0.30 0.47 0.15 -1.61 0.00 0.00 179.24 177.84 1pba h PHE 67 N -0.29 0.81 -0.01 0.28 3.57 -0.64 0.73 116.94 121.39 1pba h PHE 67 Ca 0.05 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.59 1pba h PHE 67 Cb 0.43 -0.21 0.00 0.00 2.79 0.00 0.00 35.95 38.96 1pba h PHE 67 CO -0.69 0.06 -0.19 1.28 -2.23 0.00 0.00 178.31 176.54 1pba n LEU 68 N -4.94 0.73 -0.04 0.59 4.77 0.86 -3.38 117.00 115.59 1pba n LEU 68 Ca 0.22 -0.12 -0.04 0.00 -0.03 0.00 0.00 56.01 56.04 1pba n LEU 68 Cb 0.62 -0.16 -0.01 0.00 -2.33 0.00 0.00 43.42 41.53 1pba n LEU 68 CO 0.16 0.14 -0.32 1.21 -1.33 0.00 0.00 177.39 177.25 1pba n GLU 69 N -0.82 0.25 -0.32 3.23 0.00 0.37 -3.08 120.64 120.26 1pba n GLU 69 Ca 0.13 0.10 0.18 0.00 0.00 0.00 0.00 57.16 57.57 1pba n GLU 69 Cb 0.31 -0.92 0.38 0.00 0.00 0.00 0.00 31.44 31.22 1pba n GLU 69 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.13 179.09 1pba h GLN 70 N -0.47 0.31 -0.02 5.31 4.20 0.05 0.37 115.11 124.86 1pba h GLN 70 Ca 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.69 1pba h GLN 70 Cb 0.47 -0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.18 1pba h GLN 70 CO 0.00 0.21 -0.29 0.09 -0.67 0.00 0.00 178.83 178.17 1pba n ASN 71 N -5.09 2.32 -3.03 1.46 3.02 -1.22 -5.02 115.26 107.70 1pba n ASN 71 Ca 0.26 -1.66 -0.24 0.00 -0.03 0.00 0.00 54.58 52.91 1pba n ASN 71 Cb 0.81 0.30 0.02 0.00 -0.61 0.00 0.00 39.78 40.30 1pba n ASN 71 CO 0.00 0.00 0.00 1.21 -2.62 0.00 0.00 177.26 175.85 1pba n GLU 72 N 0.45 -1.27 -2.04 3.52 4.07 0.13 -4.75 120.64 120.76 1pba n GLU 72 Ca 0.10 0.83 -0.42 0.00 -0.06 0.00 0.00 57.16 57.61 1pba n GLU 72 Cb 0.50 -1.47 0.00 0.00 -0.06 0.00 0.00 31.44 30.41 1pba n GLU 72 CO 0.00 0.00 0.00 1.28 -0.06 0.00 0.00 177.13 178.35 1pba n LEU 73 N -0.84 6.89 -2.50 4.31 4.77 -1.21 -4.74 117.00 123.68 1pba n LEU 73 Ca -0.13 -4.45 0.00 0.00 -0.03 0.00 0.00 56.01 51.41 1pba n LEU 73 Cb 0.49 -1.55 0.00 0.00 -2.33 0.00 0.00 43.42 40.03 1pba n LEU 73 CO 0.42 1.33 0.00 1.67 -1.33 0.00 0.00 177.39 179.48 1pba n GLN 74 N 4.64 -0.33 -4.24 3.23 0.00 -1.26 -4.27 117.38 115.15 1pba n GLN 74 Ca 0.47 -0.16 -0.27 0.00 -0.00 0.00 0.00 57.00 57.04 1pba n GLN 74 Cb 0.36 0.29 -0.09 0.00 0.00 0.00 0.00 30.24 30.81 1pba n GLN 74 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.06 178.58 1pba s TYR 75 N -2.62 2.75 0.23 3.69 -0.85 -1.26 -0.33 117.35 118.95 1pba s TYR 75 Ca 0.00 -0.17 0.05 0.00 -0.52 0.00 0.00 57.07 56.43 1pba s TYR 75 Cb 0.00 -1.36 -0.02 0.00 0.38 0.00 0.00 41.96 40.96 1pba s TYR 75 CO 0.00 0.50 0.20 0.39 -1.52 0.00 0.00 175.55 175.12 1pba n GLU 76 N 0.13 0.29 -2.58 -3.49 4.71 -0.94 -4.99 120.64 113.77 1pba n GLU 76 Ca -0.11 -2.24 -0.34 0.00 -0.01 0.00 0.00 57.16 54.47 1pba n GLU 76 Cb 0.55 1.86 0.00 0.00 -1.01 0.00 0.00 31.44 32.83 1pba n GLU 76 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 1pba n VAL 77 N -0.43 3.96 -4.25 2.62 0.31 -1.26 -3.25 118.33 116.03 1pba n VAL 77 Ca 0.05 -5.35 -0.32 0.00 -0.01 0.00 0.00 64.34 58.71 1pba n VAL 77 Cb 0.41 -1.39 -0.08 0.00 -0.91 0.00 0.00 33.84 31.87 1pba n VAL 77 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 1pba n LEU 78 N -0.29 -1.07 -1.97 7.52 4.77 -1.26 -4.76 117.00 119.95 1pba n LEU 78 Ca 0.41 -1.25 -0.12 0.00 -0.03 0.00 0.00 56.01 55.03 1pba n LEU 78 Cb 0.37 -1.68 -0.12 0.00 -2.33 0.00 0.00 43.42 39.67 1pba n LEU 78 CO 0.42 0.50 1.49 2.30 -1.33 0.00 0.00 177.39 180.77 1pba n ILE 79 N -4.61 2.85 -1.12 -0.08 -5.35 -1.26 -4.44 119.36 105.36 1pba n ILE 79 Ca -0.31 -1.51 -0.04 0.00 -0.27 0.00 0.00 62.75 60.62 1pba n ILE 79 Cb 0.69 -1.84 -0.02 0.00 -1.74 0.00 0.00 39.64 36.73 1pba n ILE 79 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 1pba n ASN 80 N 2.05 -3.49 0.00 7.28 3.02 -1.26 -5.23 115.26 117.62 1pba n ASN 80 Ca 0.36 0.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.01 1pba n ASN 80 Cb 0.79 -1.36 0.00 0.00 -0.61 0.00 0.00 39.78 38.60 1pba n ASN 80 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23