#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 0.00 -3.37 4.41 -0.00 -1.26 -5.09 115.22 109.90 1pba n HIS 2 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 1pba n HIS 2 Cb 0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 29.99 29.92 1pba n HIS 2 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 1pba n SER 3 N -3.37 1.80 -2.98 0.41 2.88 -1.26 -4.98 113.62 106.13 1pba n SER 3 Ca -0.03 -0.37 -0.30 0.00 -1.33 0.00 0.00 58.87 56.84 1pba n SER 3 Cb 0.28 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.68 1pba n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1pba n GLY 4 N 4.51 3.74 3.45 0.46 0.00 -1.26 -4.82 105.19 111.28 1pba n GLY 4 Ca 0.00 -1.31 -0.33 0.00 0.00 0.00 0.00 46.02 44.38 1pba n GLY 4 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1pba s GLU 5 N 2.10 3.31 -0.11 1.61 0.41 -1.26 -4.94 118.70 119.81 1pba s GLU 5 Ca 0.64 -0.61 -0.25 0.00 -0.41 0.00 0.00 54.97 54.34 1pba s GLU 5 Cb 0.20 -2.70 -0.22 0.00 -1.78 0.00 0.00 34.13 29.63 1pba s GLU 5 CO -0.04 0.33 0.77 0.45 -0.49 0.00 0.00 175.26 176.27 1pba h HIS 6 N 6.36 -0.02 0.00 1.61 3.86 -1.88 -3.45 115.15 121.63 1pba h HIS 6 Ca -0.33 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.88 1pba h HIS 6 Cb 1.19 0.01 0.00 0.00 1.06 0.00 0.00 27.41 29.67 1pba h HIS 6 CO 0.52 0.76 0.00 0.34 0.86 0.00 0.00 177.93 180.41 1pba n PHE 7 N -4.69 -0.25 0.00 2.45 7.35 -1.26 -5.03 117.46 116.04 1pba n PHE 7 Ca -0.09 0.04 0.00 0.00 -0.76 0.00 0.00 57.45 56.65 1pba n PHE 7 Cb 0.38 0.14 0.00 0.00 0.35 0.00 0.00 39.48 40.35 1pba n PHE 7 CO 0.00 0.00 0.00 -1.91 -0.76 0.00 0.00 176.76 174.09 1pba n GLU 8 N -2.86 0.00 -2.90 -4.13 0.00 -1.26 -5.02 120.64 104.47 1pba n GLU 8 Ca 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 57.16 56.98 1pba n GLU 8 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31.44 31.43 1pba n GLU 8 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1pba n GLY 9 N 1.48 3.65 2.60 8.31 0.00 -1.26 -4.89 105.19 115.07 1pba n GLY 9 Ca 0.00 -1.90 -0.29 0.00 0.00 0.00 0.00 46.02 43.82 1pba n GLY 9 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1pba n GLU 10 N -0.01 3.03 -4.15 1.61 0.00 -1.26 -3.56 120.64 116.30 1pba n GLU 10 Ca 0.23 -4.70 -0.13 0.00 0.00 0.00 0.00 57.16 52.56 1pba n GLU 10 Cb 0.66 -2.29 -0.11 0.00 0.00 0.00 0.00 31.44 29.70 1pba n GLU 10 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.13 175.54 1pba s LYS 11 N -2.80 0.77 0.27 3.44 -2.85 -1.26 -4.72 119.74 112.59 1pba s LYS 11 Ca 0.41 -1.11 0.02 0.00 -1.00 0.00 0.00 55.97 54.28 1pba s LYS 11 Cb 0.17 -0.39 -0.03 0.00 -2.06 0.00 0.00 37.83 35.51 1pba s LYS 11 CO -0.03 0.05 0.44 0.08 0.10 0.00 0.00 175.35 175.99 1pba s VAL 12 N -2.52 5.19 0.10 1.79 1.01 -1.26 -3.54 120.40 121.16 1pba s VAL 12 Ca 0.04 -0.63 0.02 0.00 0.00 0.00 0.00 61.98 61.40 1pba s VAL 12 Cb -0.02 -3.83 -0.04 0.00 0.00 0.00 0.00 36.38 32.49 1pba s VAL 12 CO -0.01 -0.39 -0.07 -0.36 0.00 0.00 0.00 175.10 174.27 1pba s PHE 13 N -2.09 0.89 0.00 5.22 0.40 -1.25 -3.30 117.98 117.84 1pba s PHE 13 Ca 0.37 -0.88 -0.04 0.00 -0.60 0.00 0.00 56.93 55.79 1pba s PHE 13 Cb -0.10 -0.51 -0.01 0.00 0.51 0.00 0.00 43.02 42.92 1pba s PHE 13 CO 0.32 -0.14 0.06 0.50 0.70 0.00 0.00 175.22 176.66 1pba s ARG 14 N -3.65 0.33 0.07 0.44 3.52 0.10 -1.71 118.95 118.05 1pba s ARG 14 Ca 0.10 -0.36 0.04 0.00 -0.13 0.00 0.00 55.73 55.38 1pba s ARG 14 Cb 0.04 0.13 -0.03 0.00 -1.56 0.00 0.00 34.95 33.53 1pba s ARG 14 CO -0.04 -0.07 -0.11 0.08 -0.81 0.00 0.00 175.30 174.35 1pba s VAL 15 N -1.08 0.91 0.27 7.11 1.01 -0.98 0.10 120.40 127.74 1pba s VAL 15 Ca -0.12 -1.31 0.10 0.00 0.00 0.00 0.00 61.98 60.65 1pba s VAL 15 Cb -0.07 -1.00 -0.04 0.00 0.00 0.00 0.00 36.38 35.27 1pba s VAL 15 CO 0.00 -0.34 -0.01 0.20 0.00 0.00 0.00 175.10 174.95 1pba s ASN 16 N -1.84 4.46 -0.74 3.32 0.02 0.28 -2.91 114.94 117.53 1pba s ASN 16 Ca -0.03 -0.70 0.04 0.00 -1.02 0.00 0.00 52.86 51.15 1pba s ASN 16 Cb -0.08 -0.78 0.21 0.00 0.02 0.00 0.00 41.25 40.61 1pba s ASN 16 CO 0.01 -0.02 0.68 0.52 0.02 0.00 0.00 177.10 178.31 1pba n VAL 17 N -0.89 2.31 -0.16 1.60 0.31 0.50 -4.71 118.33 117.29 1pba n VAL 17 Ca -0.06 -5.09 -0.10 0.00 -0.01 0.00 0.00 64.34 59.08 1pba n VAL 17 Cb 0.59 -2.19 -0.00 0.00 -0.91 0.00 0.00 33.84 31.33 1pba n VAL 17 CO 0.00 0.00 0.00 -0.33 -1.32 0.00 0.00 176.83 175.18 1pba h GLU 18 N 5.08 0.85 0.00 5.55 4.39 -1.91 0.37 114.58 128.92 1pba h GLU 18 Ca 0.17 -0.29 0.00 0.00 0.34 0.00 0.00 59.36 59.58 1pba h GLU 18 Cb 0.72 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.31 1pba h GLU 18 CO 0.81 0.92 0.00 -0.40 -1.16 0.00 0.00 179.01 179.18 1pba n ASP 19 N -4.32 0.21 0.03 1.42 5.75 -1.26 -4.10 116.55 114.28 1pba n ASP 19 Ca 0.00 0.00 0.08 0.00 -0.01 0.00 0.00 54.79 54.86 1pba n ASP 19 Cb 0.34 0.00 -0.09 0.00 -1.03 0.00 0.00 41.12 40.33 1pba n ASP 19 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 1pba n GLU 20 N 0.00 0.64 0.35 0.11 -0.58 -1.26 -3.86 120.64 116.04 1pba n GLU 20 Ca 0.00 -0.01 -0.17 0.00 -0.42 0.00 0.00 57.16 56.56 1pba n GLU 20 Cb 0.00 -1.67 -0.08 0.00 -0.57 0.00 0.00 31.44 29.11 1pba n GLU 20 CO 0.00 0.00 0.00 -0.97 -0.48 0.00 0.00 177.13 175.68 1pba h ASN 21 N 0.00 -0.76 -0.83 1.62 -1.24 -1.98 0.47 115.58 112.86 1pba h ASN 21 Ca -0.06 -0.01 0.20 0.00 0.71 0.00 0.00 56.30 57.14 1pba h ASN 21 Cb 1.18 0.20 -0.05 0.00 0.73 0.00 0.00 38.32 40.37 1pba h ASN 21 CO 0.01 -0.46 0.56 0.44 -1.29 0.00 0.00 177.43 176.69 1pba h ASP 22 N -1.02 0.29 0.00 1.15 5.19 -1.92 0.24 116.42 120.35 1pba h ASP 22 Ca -0.09 0.03 0.00 0.00 -0.62 0.00 0.00 57.03 56.35 1pba h ASP 22 Cb 0.72 -0.03 0.00 0.00 0.18 0.00 0.00 39.33 40.20 1pba h ASP 22 CO 0.15 0.13 0.00 -0.38 -3.12 0.00 0.00 179.24 176.02 1pba n ILE 23 N -4.45 0.00 -0.09 0.35 5.41 -0.90 -0.92 119.36 118.76 1pba n ILE 23 Ca 0.17 0.65 0.03 0.00 1.00 0.00 0.00 62.75 64.60 1pba n ILE 23 Cb 0.70 -1.31 0.05 0.00 -0.71 0.00 0.00 39.64 38.38 1pba n ILE 23 CO 0.00 0.00 0.00 -1.20 0.00 0.00 0.00 176.55 175.35 1pba n SER 24 N -1.02 -0.06 0.12 4.38 7.64 0.16 0.89 113.62 125.72 1pba n SER 24 Ca 0.00 0.44 -0.05 0.00 1.01 0.00 0.00 58.87 60.27 1pba n SER 24 Cb 0.00 -0.15 -0.03 0.00 -1.01 0.00 0.00 64.21 63.03 1pba n SER 24 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 1pba h GLU 25 N 0.00 -0.34 -1.01 1.43 4.39 -0.60 -1.96 114.58 116.50 1pba h GLU 25 Ca 0.14 0.02 0.03 0.00 0.34 0.00 0.00 59.36 59.89 1pba h GLU 25 Cb 0.25 0.08 -0.06 0.00 -0.10 0.00 0.00 28.75 28.92 1pba h GLU 25 CO -0.25 -0.23 0.66 1.25 -1.16 0.00 0.00 179.01 179.28 1pba h LEU 26 N -0.69 1.11 -1.92 1.33 5.85 0.95 0.15 115.31 122.08 1pba h LEU 26 Ca -0.04 -0.01 0.16 0.00 0.84 0.00 0.00 57.88 58.83 1pba h LEU 26 Cb 0.27 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.01 1pba h LEU 26 CO 0.06 0.77 0.42 -0.74 -0.34 0.00 0.00 178.44 178.61 1pba h HIS 27 N 1.29 0.09 0.14 1.25 2.76 0.43 -1.30 115.15 119.81 1pba h HIS 27 Ca 0.39 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.56 1pba h HIS 27 Cb -0.03 -0.03 0.00 0.00 1.55 0.00 0.00 27.41 28.90 1pba h HIS 27 CO -0.00 0.03 -0.07 1.49 -1.30 0.00 0.00 177.93 178.09 1pba h GLU 28 N 0.08 -0.18 -0.79 5.26 4.81 0.07 -3.31 114.58 120.50 1pba h GLU 28 Ca 0.28 0.01 0.28 0.00 -0.13 0.00 0.00 59.36 59.80 1pba h GLU 28 Cb 1.01 0.04 -0.14 0.00 0.63 0.00 0.00 28.75 30.29 1pba h GLU 28 CO -0.02 -0.12 0.24 -0.11 -0.73 0.00 0.00 179.01 178.26 1pba n LEU 29 N -4.23 0.11 -0.25 1.64 7.94 -0.57 -0.84 117.00 120.79 1pba n LEU 29 Ca -0.02 1.33 0.03 0.00 -1.11 0.00 0.00 56.01 56.24 1pba n LEU 29 Cb 0.08 -0.57 0.09 0.00 0.53 0.00 0.00 43.42 43.54 1pba n LEU 29 CO 0.06 -1.42 0.45 0.00 -1.11 0.00 0.00 177.39 175.37 1pba n ALA 30 N -2.81 0.13 -0.48 1.96 0.00 -0.55 0.71 120.51 119.47 1pba n ALA 30 Ca 0.25 0.75 -0.14 0.00 0.00 0.00 0.00 53.44 54.30 1pba n ALA 30 Cb 0.83 -0.44 0.07 0.00 0.00 0.00 0.00 19.45 19.91 1pba n ALA 30 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1pba n SER 31 N -5.11 4.84 0.00 0.00 7.64 -0.02 -3.73 113.62 117.23 1pba n SER 31 Ca 0.10 -2.93 0.00 0.00 1.01 0.00 0.00 58.87 57.05 1pba n SER 31 Cb 0.34 -0.85 0.00 0.00 -1.01 0.00 0.00 64.21 62.69 1pba n SER 31 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 1pba n THR 32 N -0.02 0.00 -1.75 0.44 -1.04 0.22 -5.09 114.28 107.04 1pba n THR 32 Ca 0.30 0.00 -0.32 0.00 -2.04 0.00 0.00 64.05 61.99 1pba n THR 32 Cb 0.85 -0.03 0.04 0.00 -1.82 0.00 0.00 70.33 69.37 1pba n THR 32 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1pba s ARG 33 N -1.08 2.90 -0.36 -2.82 1.70 0.62 -4.96 118.95 114.95 1pba s ARG 33 Ca 0.00 1.23 0.06 0.00 -0.47 0.00 0.00 55.73 56.55 1pba s ARG 33 Cb 0.00 -1.97 0.47 0.00 -0.57 0.00 0.00 34.95 32.88 1pba s ARG 33 CO 0.00 -1.15 1.45 0.94 -1.08 0.00 0.00 175.30 175.46 1pba n GLN 34 N -2.57 2.76 -4.17 3.89 -0.06 -1.26 -4.90 117.38 111.07 1pba n GLN 34 Ca 0.09 -3.64 -0.28 0.00 -2.00 0.00 0.00 57.00 51.16 1pba n GLN 34 Cb 0.53 -2.10 -0.03 0.00 -4.06 0.00 0.00 30.24 24.58 1pba n GLN 34 CO 0.00 0.00 0.00 0.96 -0.20 0.00 0.00 177.06 177.82 1pba s ILE 35 N -4.15 1.48 0.54 1.69 -4.36 -1.26 -5.04 121.20 110.11 1pba s ILE 35 Ca 0.51 -1.65 0.04 0.00 -0.26 0.00 0.00 60.65 59.29 1pba s ILE 35 Cb 0.43 -2.14 0.03 0.00 1.25 0.00 0.00 42.46 42.03 1pba s ILE 35 CO 0.01 0.00 0.30 1.51 0.24 0.00 0.00 174.94 177.00 1pba s ASP 36 N -4.15 4.50 -0.44 4.36 -4.77 -1.26 -5.06 116.67 109.85 1pba s ASP 36 Ca 0.25 -1.37 0.10 0.00 -3.30 0.00 0.00 52.55 48.22 1pba s ASP 36 Cb -0.01 0.50 0.38 0.00 -1.09 0.00 0.00 42.92 42.70 1pba s ASP 36 CO 0.15 -1.07 0.91 0.49 0.70 0.00 0.00 175.17 176.36 1pba n PHE 37 N -1.65 2.14 0.00 2.11 3.72 -1.26 -4.45 117.46 118.07 1pba n PHE 37 Ca -0.07 -3.54 0.00 0.00 -0.05 0.00 0.00 57.45 53.80 1pba n PHE 37 Cb 0.65 -0.37 0.00 0.00 -0.94 0.00 0.00 39.48 38.82 1pba n PHE 37 CO 0.00 0.00 0.00 1.87 -0.05 0.00 0.00 176.76 178.58 1pba n TRP 38 N -0.09 0.00 -4.00 1.38 -0.00 -1.10 -3.86 117.44 109.77 1pba n TRP 38 Ca 0.26 0.00 -0.09 0.00 -0.00 0.00 0.00 57.50 57.68 1pba n TRP 38 Cb 0.61 -0.03 -0.11 0.00 -0.00 0.00 0.00 31.31 31.78 1pba n TRP 38 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 177.69 177.84 1pba s LYS 39 N -2.92 0.39 -0.21 5.87 3.01 -1.20 -4.74 119.74 119.94 1pba s LYS 39 Ca 0.00 -0.76 -0.15 0.00 -1.01 0.00 0.00 55.97 54.06 1pba s LYS 39 Cb 0.00 0.14 -0.04 0.00 -1.01 0.00 0.00 37.83 36.92 1pba s LYS 39 CO 0.00 -0.07 0.34 -1.25 0.51 0.00 0.00 175.35 174.89 1pba s PRO 40 N -2.07 4.15 -0.00 -1.68 0.05 -1.26 0.10 135.00 134.28 1pba s PRO 40 Ca -0.10 0.10 0.01 0.00 0.05 0.00 0.00 61.00 61.05 1pba s PRO 40 Cb -0.05 -3.53 -0.00 0.00 0.05 0.00 0.00 34.50 30.96 1pba s PRO 40 CO -0.03 -0.01 -0.03 0.34 0.05 0.00 0.00 177.00 177.32 1pba s ASP 41 N 1.03 0.36 -0.33 6.66 2.15 -1.25 -4.71 116.67 120.59 1pba s ASP 41 Ca 0.16 -0.08 0.17 0.00 0.43 0.00 0.00 52.55 53.24 1pba s ASP 41 Cb -0.14 -0.03 0.46 0.00 -0.30 0.00 0.00 42.92 42.90 1pba s ASP 41 CO 0.07 0.02 0.99 -1.20 -0.17 0.00 0.00 175.17 174.88 1pba n SER 42 N 2.93 1.87 0.00 -0.34 7.64 -1.26 -5.03 113.62 119.42 1pba n SER 42 Ca -0.13 -2.76 0.00 0.00 1.01 0.00 0.00 58.87 56.99 1pba n SER 42 Cb 0.59 -0.51 0.00 0.00 -1.01 0.00 0.00 64.21 63.27 1pba n SER 42 CO 0.00 0.00 0.00 0.52 -3.01 0.00 0.00 175.04 172.55 1pba n VAL 43 N -0.18 0.00 0.11 0.44 0.31 -1.26 0.20 118.33 117.96 1pba n VAL 43 Ca 0.13 0.00 -0.12 0.00 -0.01 0.00 0.00 64.34 64.33 1pba n VAL 43 Cb 0.80 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.65 1pba n VAL 43 CO 0.00 0.00 0.00 0.71 -1.32 0.00 0.00 176.83 176.22 1pba h THR 44 N 0.00 0.79 -1.21 2.52 1.35 -1.97 -3.27 112.91 111.12 1pba h THR 44 Ca 0.00 -0.77 -0.58 0.00 -0.55 0.00 0.00 66.41 64.51 1pba h THR 44 Cb 0.00 1.19 -0.18 0.00 -1.73 0.00 0.00 68.15 67.43 1pba h THR 44 CO 0.00 0.15 0.87 0.00 -0.25 0.00 0.00 175.52 176.29 1pba n GLN 45 N -5.05 2.97 -4.39 4.72 6.02 0.54 -4.88 117.38 117.30 1pba n GLN 45 Ca -0.09 -2.75 -0.24 0.00 -0.01 0.00 0.00 57.00 53.91 1pba n GLN 45 Cb 0.26 -2.26 -0.09 0.00 1.02 0.00 0.00 30.24 29.17 1pba n GLN 45 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1pba s ILE 46 N -2.36 2.74 0.14 5.09 1.01 -0.98 -4.70 121.20 122.14 1pba s ILE 46 Ca 0.57 -2.12 0.00 0.00 0.00 0.00 0.00 60.65 59.10 1pba s ILE 46 Cb 0.34 -2.63 -0.04 0.00 0.01 0.00 0.00 42.46 40.14 1pba s ILE 46 CO -0.21 -0.31 0.02 -0.54 0.00 0.00 0.00 174.94 173.90 1pba s LYS 47 N -3.63 0.96 0.99 2.79 -0.14 -1.26 -5.04 119.74 114.41 1pba s LYS 47 Ca 0.32 -1.45 -0.16 0.00 -1.36 0.00 0.00 55.97 53.32 1pba s LYS 47 Cb -0.03 0.02 -0.11 0.00 -1.68 0.00 0.00 37.83 36.03 1pba s LYS 47 CO 0.18 -0.19 -0.58 -2.30 -0.76 0.00 0.00 175.35 171.71 1pba n PRO 48 N -0.13 -0.06 -2.71 -1.68 -0.02 -1.26 -3.50 135.00 125.64 1pba n PRO 48 Ca -0.07 -0.01 -0.15 0.00 -2.02 0.00 0.00 63.50 61.25 1pba n PRO 48 Cb 0.63 -1.17 0.02 0.00 -0.02 0.00 0.00 33.50 32.96 1pba n PRO 48 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 1pba n HIS 49 N -2.72 -1.26 -4.24 6.00 8.25 0.13 -4.98 115.22 116.40 1pba n HIS 49 Ca -0.00 0.31 -0.14 0.00 -0.26 0.00 0.00 57.72 57.63 1pba n HIS 49 Cb 0.56 -3.36 -0.10 0.00 1.12 0.00 0.00 29.99 28.21 1pba n HIS 49 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1pba s SER 50 N -2.74 1.66 -0.17 0.41 0.15 -1.18 -5.02 113.70 106.82 1pba s SER 50 Ca 0.18 -1.02 -0.10 0.00 0.70 0.00 0.00 55.95 55.71 1pba s SER 50 Cb -0.08 0.01 0.06 0.00 -1.71 0.00 0.00 66.02 64.30 1pba s SER 50 CO 0.22 -0.37 0.40 0.42 1.20 0.00 0.00 173.24 175.12 1pba s THR 51 N -3.39 -0.02 0.24 6.45 -4.23 -1.26 -0.37 115.64 113.05 1pba s THR 51 Ca 0.16 0.09 0.01 0.00 -1.18 0.00 0.00 61.69 60.77 1pba s THR 51 Cb 0.03 -0.60 -0.05 0.00 1.34 0.00 0.00 72.50 73.23 1pba s THR 51 CO -0.00 0.04 0.10 0.68 -0.54 0.00 0.00 174.62 174.90 1pba s VAL 52 N 1.29 0.43 0.23 2.29 -7.23 -1.14 -4.50 120.40 111.76 1pba s VAL 52 Ca -0.09 -2.00 0.05 0.00 -1.81 0.00 0.00 61.98 58.13 1pba s VAL 52 Cb -0.08 -2.60 -0.05 0.00 0.56 0.00 0.00 36.38 34.21 1pba s VAL 52 CO -0.11 -0.00 -0.04 1.51 -0.31 0.00 0.00 175.10 176.14 1pba s ASP 53 N -3.28 2.05 0.45 4.85 -4.77 0.11 -2.33 116.67 113.77 1pba s ASP 53 Ca 0.38 -1.17 0.03 0.00 -3.30 0.00 0.00 52.55 48.49 1pba s ASP 53 Cb 0.08 -0.04 -0.01 0.00 -1.09 0.00 0.00 42.92 41.86 1pba s ASP 53 CO 0.13 -0.43 0.11 0.49 0.70 0.00 0.00 175.17 176.17 1pba n PHE 54 N -0.41 0.45 -4.19 2.11 3.72 -0.69 -2.70 117.46 115.75 1pba n PHE 54 Ca -0.06 -2.65 -0.23 0.00 -0.05 0.00 0.00 57.45 54.45 1pba n PHE 54 Cb 0.63 -0.10 -0.06 0.00 -0.94 0.00 0.00 39.48 39.01 1pba n PHE 54 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1pba s ARG 55 N -3.68 2.62 0.74 -1.08 0.52 -1.26 -3.93 118.95 112.88 1pba s ARG 55 Ca 0.15 -1.17 -0.16 0.00 -0.52 0.00 0.00 55.73 54.03 1pba s ARG 55 Cb 0.01 -2.40 -0.02 0.00 0.52 0.00 0.00 34.95 33.06 1pba s ARG 55 CO 0.11 0.40 0.61 1.33 0.02 0.00 0.00 175.30 177.77 1pba n VAL 56 N -0.84 1.83 -3.87 3.52 0.24 -1.23 -4.85 118.33 113.13 1pba n VAL 56 Ca -0.08 -0.37 -0.07 0.00 -2.04 0.00 0.00 64.34 61.78 1pba n VAL 56 Cb 0.58 -0.80 -0.02 0.00 -1.47 0.00 0.00 33.84 32.12 1pba n VAL 56 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 1pba s LYS 57 N -2.94 1.79 0.00 7.34 2.47 -1.23 -4.99 119.74 122.17 1pba s LYS 57 Ca 0.66 -1.03 0.00 0.00 -1.56 0.00 0.00 55.97 54.04 1pba s LYS 57 Cb -0.34 0.60 0.00 0.00 -1.46 0.00 0.00 37.83 36.63 1pba s LYS 57 CO 0.57 -0.82 0.00 0.00 0.16 0.00 0.00 175.35 175.27 1pba n ALA 58 N -0.46 2.97 -0.25 3.13 0.00 -1.26 -4.66 120.51 119.98 1pba n ALA 58 Ca -0.04 0.00 0.14 0.00 0.00 0.00 0.00 53.44 53.54 1pba n ALA 58 Cb 0.59 0.00 0.26 0.00 0.00 0.00 0.00 19.45 20.30 1pba n ALA 58 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1pba n GLU 59 N -2.46 -0.05 -0.80 0.00 4.71 -1.26 0.26 120.64 121.04 1pba n GLU 59 Ca 0.00 1.07 -0.02 0.00 -0.01 0.00 0.00 57.16 58.21 1pba n GLU 59 Cb 0.00 -1.75 0.27 0.00 -1.01 0.00 0.00 31.44 28.94 1pba n GLU 59 CO 0.00 0.00 0.00 -0.40 0.09 0.00 0.00 177.13 176.82 1pba n ASP 60 N -4.92 4.00 -0.13 1.62 5.75 -1.26 -4.56 116.55 117.04 1pba n ASP 60 Ca 0.19 -3.29 -0.10 0.00 -0.01 0.00 0.00 54.79 51.58 1pba n ASP 60 Cb 0.64 -0.66 -0.01 0.00 -1.03 0.00 0.00 41.12 40.06 1pba n ASP 60 CO 0.00 0.00 0.00 0.40 -0.11 0.00 0.00 177.20 177.49 1pba h ILE 61 N 1.99 1.24 0.00 2.12 2.04 -0.48 -2.28 117.51 122.14 1pba h ILE 61 Ca 0.18 -0.86 0.00 0.00 1.00 0.00 0.00 64.86 65.18 1pba h ILE 61 Cb 1.93 1.05 0.00 0.00 -0.74 0.00 0.00 36.82 39.07 1pba h ILE 61 CO 0.51 0.29 0.00 0.18 0.00 0.00 0.00 178.15 179.14 1pba n LEU 62 N -4.53 4.45 0.01 1.44 4.77 -1.26 -0.42 117.00 121.46 1pba n LEU 62 Ca -0.01 -2.06 0.00 0.00 -0.03 0.00 0.00 56.01 53.92 1pba n LEU 62 Cb 0.23 -0.89 0.00 0.00 -2.33 0.00 0.00 43.42 40.43 1pba n LEU 62 CO 0.39 0.82 -0.06 0.00 -1.33 0.00 0.00 177.39 177.21 1pba n ALA 63 N 1.15 3.00 -0.02 -1.18 0.00 -0.98 -4.57 120.51 117.91 1pba n ALA 63 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.29 1pba n ALA 63 Cb 0.49 0.06 -0.11 0.00 0.00 0.00 0.00 19.45 19.89 1pba n ALA 63 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1pba h VAL 64 N 0.00 1.54 -0.54 0.00 2.07 -1.21 0.38 116.25 118.49 1pba h VAL 64 Ca 0.00 -1.98 -0.07 0.00 0.82 0.00 0.00 66.70 65.47 1pba h VAL 64 Cb 0.12 2.76 -0.02 0.00 -1.52 0.00 0.00 31.29 32.63 1pba h VAL 64 CO 0.00 0.54 0.04 -0.33 0.02 0.00 0.00 177.57 177.85 1pba h GLU 65 N -0.46 0.89 0.39 1.57 5.08 -0.96 -0.56 114.58 120.53 1pba h GLU 65 Ca -0.04 -0.24 -0.02 0.00 -1.00 0.00 0.00 59.36 58.07 1pba h GLU 65 Cb 1.05 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.20 1pba h GLU 65 CO 0.06 0.86 -0.19 0.22 -1.00 0.00 0.00 179.01 178.96 1pba h ASP 66 N 0.83 -0.45 -0.70 1.42 3.58 -1.66 -1.74 116.42 117.71 1pba h ASP 66 Ca 0.16 0.02 0.08 0.00 0.42 0.00 0.00 57.03 57.71 1pba h ASP 66 Cb 0.44 0.12 -0.10 0.00 1.72 0.00 0.00 39.33 41.50 1pba h ASP 66 CO 0.02 -0.28 -0.55 0.15 -2.88 0.00 0.00 179.24 175.70 1pba h PHE 67 N -0.61 -1.71 -0.49 0.28 3.04 -0.21 0.41 116.94 117.65 1pba h PHE 67 Ca -0.05 0.10 0.12 0.00 3.98 0.00 0.00 57.97 62.12 1pba h PHE 67 Cb 0.41 0.84 -0.02 0.00 2.56 0.00 0.00 35.95 39.73 1pba h PHE 67 CO 0.10 -0.43 0.34 -0.07 -2.02 0.00 0.00 178.31 176.23 1pba h LEU 68 N -0.20 0.10 0.07 0.59 3.38 -1.15 -2.78 115.31 115.32 1pba h LEU 68 Ca 0.13 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.10 1pba h LEU 68 Cb 0.52 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.25 1pba h LEU 68 CO -0.77 0.06 -0.03 -0.08 0.09 0.00 0.00 178.44 177.71 1pba h GLU 69 N 0.11 -0.09 -0.74 1.13 4.81 0.55 -1.20 114.58 119.14 1pba h GLU 69 Ca 0.23 0.01 0.17 0.00 -0.13 0.00 0.00 59.36 59.64 1pba h GLU 69 Cb 0.78 0.02 -0.14 0.00 0.63 0.00 0.00 28.75 30.04 1pba h GLU 69 CO -0.02 0.04 -0.10 1.04 -0.73 0.00 0.00 179.01 179.24 1pba n GLN 70 N -4.82 -0.06 -1.55 1.92 6.02 0.10 0.26 117.38 119.25 1pba n GLN 70 Ca -0.02 1.14 -0.34 0.00 -0.01 0.00 0.00 57.00 57.77 1pba n GLN 70 Cb 0.08 -1.75 0.06 0.00 1.02 0.00 0.00 30.24 29.66 1pba n GLN 70 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 177.06 176.32 1pba n ASN 71 N -5.13 7.24 -2.95 1.08 0.23 -1.09 -4.93 115.26 109.71 1pba n ASN 71 Ca 0.14 -3.79 -0.08 0.00 -0.53 0.00 0.00 54.58 50.33 1pba n ASN 71 Cb 0.46 -0.90 -0.02 0.00 -2.08 0.00 0.00 39.78 37.24 1pba n ASN 71 CO 0.00 0.00 0.00 -1.84 -0.93 0.00 0.00 177.26 174.49 1pba n GLU 72 N -0.82 -0.98 -1.57 -3.83 0.28 0.14 -4.83 120.64 109.03 1pba n GLU 72 Ca 0.58 0.02 -0.30 0.00 -0.16 0.00 0.00 57.16 57.31 1pba n GLU 72 Cb 0.63 -0.87 0.09 0.00 1.43 0.00 0.00 31.44 32.72 1pba n GLU 72 CO 0.00 0.00 0.00 -1.17 -0.16 0.00 0.00 177.13 175.80 1pba s LEU 73 N -4.08 2.56 -1.46 -1.84 2.96 -0.45 -4.89 118.68 111.48 1pba s LEU 73 Ca 0.00 1.26 -0.11 0.00 -0.22 0.00 0.00 54.13 55.07 1pba s LEU 73 Cb -0.00 -3.86 0.04 0.00 0.50 0.00 0.00 46.19 42.87 1pba s LEU 73 CO 0.24 -1.99 2.41 0.00 -1.32 0.00 0.00 176.35 175.70 1pba n GLN 74 N -3.44 3.53 -4.00 1.98 3.00 -1.26 -4.91 117.38 112.29 1pba n GLN 74 Ca 0.07 -2.79 -0.21 0.00 -0.01 0.00 0.00 57.00 54.06 1pba n GLN 74 Cb 0.57 -2.97 -0.02 0.00 0.00 0.00 0.00 30.24 27.81 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 1.67 3.39 0.20 1.08 1.13 -1.26 -0.56 117.35 123.00 1pba s TYR 75 Ca 0.54 -0.03 -0.15 0.00 -1.41 0.00 0.00 57.07 56.02 1pba s TYR 75 Cb 0.15 -1.54 0.01 0.00 -1.10 0.00 0.00 41.96 39.48 1pba s TYR 75 CO -0.06 0.46 0.48 -2.00 -2.51 0.00 0.00 175.55 171.91 1pba s GLU 76 N -3.92 1.39 -0.62 -3.49 -6.30 0.28 -4.94 118.70 101.11 1pba s GLU 76 Ca 0.34 -1.01 0.05 0.00 -2.50 0.00 0.00 54.97 51.85 1pba s GLU 76 Cb -0.09 0.49 0.32 0.00 0.00 0.00 0.00 34.13 34.85 1pba s GLU 76 CO 0.28 -0.58 0.96 0.28 0.02 0.00 0.00 175.26 176.22 1pba n VAL 77 N -0.33 3.12 0.00 3.70 0.31 -1.26 -0.72 118.33 123.15 1pba n VAL 77 Ca -0.08 -5.54 0.00 0.00 -0.01 0.00 0.00 64.34 58.71 1pba n VAL 77 Cb 0.62 -1.55 0.00 0.00 -0.91 0.00 0.00 33.84 32.00 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 -0.01 0.00 -1.86 7.52 4.77 -1.21 0.85 117.00 127.06 1pba n LEU 78 Ca 0.32 0.00 -0.15 0.00 -0.03 0.00 0.00 56.01 56.15 1pba n LEU 78 Cb 0.39 0.00 0.03 0.00 -2.33 0.00 0.00 43.42 41.51 1pba n LEU 78 CO 0.37 0.00 1.20 2.30 -1.33 0.00 0.00 177.39 179.93 1pba n ILE 79 N 0.00 2.70 -3.72 -0.08 -5.35 -1.26 -4.68 119.36 106.97 1pba n ILE 79 Ca 0.00 -1.55 -0.30 0.00 -0.27 0.00 0.00 62.75 60.64 1pba n ILE 79 Cb 0.00 -1.37 -0.14 0.00 -1.74 0.00 0.00 39.64 36.39 1pba n ILE 79 CO 0.00 0.00 0.00 0.21 -1.76 0.00 0.00 176.55 175.00 1pba s ASN 80 N 0.41 3.80 0.00 7.28 3.04 0.25 -5.05 114.94 124.68 1pba s ASN 80 Ca 0.28 -2.25 0.00 0.00 0.04 0.00 0.00 52.86 50.93 1pba s ASN 80 Cb 0.22 -0.98 0.00 0.00 -1.54 0.00 0.00 41.25 38.95 1pba s ASN 80 CO -0.01 -0.32 0.37 -3.20 -3.04 0.00 0.00 177.10 170.90