#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 -0.37 -3.41 4.41 -0.00 -1.26 -5.11 115.22 109.49 1pba n HIS 2 Ca 0.00 -2.36 -0.22 0.00 -0.00 0.00 0.00 57.72 55.14 1pba n HIS 2 Cb 0.00 -0.44 -0.10 0.00 -0.00 0.00 0.00 29.99 29.46 1pba n HIS 2 CO 0.00 0.00 0.00 -1.12 -0.00 0.00 0.00 176.34 175.22 1pba s SER 3 N -4.19 1.95 0.00 0.26 0.01 -1.26 -4.88 113.70 105.59 1pba s SER 3 Ca 0.28 -1.77 0.00 0.00 1.31 0.00 0.00 55.95 55.76 1pba s SER 3 Cb -0.02 0.16 0.00 0.00 0.21 0.00 0.00 66.02 66.37 1pba s SER 3 CO 0.17 -0.29 0.00 0.61 0.41 0.00 0.00 173.24 174.15 1pba n GLY 4 N 4.24 0.87 2.59 3.44 0.00 -1.26 -4.73 105.19 110.34 1pba n GLY 4 Ca 0.10 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.84 1pba n GLY 4 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1pba n GLU 5 N 0.00 3.38 0.00 1.61 0.00 -1.26 -4.70 120.64 119.67 1pba n GLU 5 Ca 0.00 -4.49 0.00 0.00 0.00 0.00 0.00 57.16 52.67 1pba n GLU 5 Cb 0.00 -2.25 0.00 0.00 0.00 0.00 0.00 31.44 29.19 1pba n GLU 5 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.13 178.71 1pba n HIS 6 N -0.44 0.00 -4.48 -1.84 -0.00 -1.26 -5.11 115.22 102.09 1pba n HIS 6 Ca 0.39 0.00 -0.24 0.00 -0.00 0.00 0.00 57.72 57.87 1pba n HIS 6 Cb 0.58 0.00 -0.10 0.00 -0.00 0.00 0.00 29.99 30.46 1pba n HIS 6 CO 0.00 0.00 0.00 -0.06 -0.00 0.00 0.00 176.34 176.28 1pba s PHE 7 N -2.00 2.20 0.00 1.57 0.08 -1.26 -5.15 117.98 113.41 1pba s PHE 7 Ca 0.00 -0.54 0.00 0.00 0.12 0.00 0.00 56.93 56.51 1pba s PHE 7 Cb 0.00 -1.20 0.00 0.00 -0.57 0.00 0.00 43.02 41.25 1pba s PHE 7 CO 0.00 0.49 0.00 -1.91 -0.10 0.00 0.00 175.22 173.70 1pba n GLU 8 N -0.67 3.73 -0.10 0.44 2.13 -1.26 -4.82 120.64 120.09 1pba n GLU 8 Ca -0.05 0.00 -0.13 0.00 0.66 0.00 0.00 57.16 57.64 1pba n GLU 8 Cb 0.63 0.00 -0.11 0.00 0.27 0.00 0.00 31.44 32.22 1pba n GLU 8 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1pba n GLY 9 N 5.00 -0.51 3.17 8.31 0.00 -1.26 -4.68 105.19 115.21 1pba n GLY 9 Ca 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.96 -1.03 -3.74 1.61 0.28 -1.26 -4.85 120.64 108.70 1pba n GLU 10 Ca -0.35 -0.27 -0.10 0.00 -0.16 0.00 0.00 57.16 56.28 1pba n GLU 10 Cb 0.97 0.42 -0.05 0.00 1.43 0.00 0.00 31.44 34.21 1pba n GLU 10 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 177.13 177.12 1pba s LYS 11 N -4.12 1.17 -0.60 3.44 1.02 -1.26 -4.96 119.74 114.42 1pba s LYS 11 Ca 0.01 -0.85 0.06 0.00 0.02 0.00 0.00 55.97 55.20 1pba s LYS 11 Cb -0.00 0.46 0.28 0.00 -0.52 0.00 0.00 37.83 38.05 1pba s LYS 11 CO 0.02 -0.46 0.81 1.33 -0.92 0.00 0.00 175.35 176.13 1pba n VAL 12 N -0.25 2.45 -1.45 3.17 0.24 -1.26 -2.33 118.33 118.91 1pba n VAL 12 Ca -0.13 -5.29 -0.14 0.00 -2.04 0.00 0.00 64.34 56.75 1pba n VAL 12 Cb 0.63 -1.82 -0.12 0.00 -1.47 0.00 0.00 33.84 31.07 1pba n VAL 12 CO 0.00 0.00 0.00 0.49 -2.14 0.00 0.00 176.83 175.18 1pba n PHE 13 N 0.48 0.56 -2.41 6.34 3.01 -1.26 -4.45 117.46 119.73 1pba n PHE 13 Ca 0.30 -0.04 -0.29 0.00 1.01 0.00 0.00 57.45 58.43 1pba n PHE 13 Cb 0.41 -1.61 0.00 0.00 -0.01 0.00 0.00 39.48 38.27 1pba n PHE 13 CO 0.00 0.00 0.00 0.50 1.01 0.00 0.00 176.76 178.27 1pba s ARG 14 N 7.59 3.57 0.07 -1.08 3.52 0.48 -2.79 118.95 130.32 1pba s ARG 14 Ca 0.86 0.38 0.08 0.00 -0.13 0.00 0.00 55.73 56.92 1pba s ARG 14 Cb -0.31 -2.28 -0.03 0.00 -1.56 0.00 0.00 34.95 30.77 1pba s ARG 14 CO 0.23 -0.31 -0.20 0.08 -0.81 0.00 0.00 175.30 174.29 1pba s VAL 15 N -2.86 1.66 -0.42 7.11 1.01 0.06 0.07 120.40 127.03 1pba s VAL 15 Ca 0.50 -1.32 0.02 0.00 0.00 0.00 0.00 61.98 61.17 1pba s VAL 15 Cb -0.10 -1.47 0.14 0.00 0.00 0.00 0.00 36.38 34.95 1pba s VAL 15 CO 0.47 0.09 0.26 0.21 0.00 0.00 0.00 175.10 176.13 1pba s ASN 16 N -1.46 3.14 0.29 3.32 2.47 0.13 -2.23 114.94 120.60 1pba s ASN 16 Ca 0.07 -2.63 -0.29 0.00 0.42 0.00 0.00 52.86 50.43 1pba s ASN 16 Cb -0.09 -0.77 -0.09 0.00 -1.45 0.00 0.00 41.25 38.84 1pba s ASN 16 CO 0.03 -0.25 1.10 0.54 -3.72 0.00 0.00 177.10 174.79 1pba s VAL 17 N 0.42 3.50 -0.23 -5.21 0.11 -0.53 -4.68 120.40 113.78 1pba s VAL 17 Ca 0.21 1.48 -0.16 0.00 -2.93 0.00 0.00 61.98 60.57 1pba s VAL 17 Cb -0.18 -3.93 -0.12 0.00 -1.53 0.00 0.00 36.38 30.62 1pba s VAL 17 CO -0.04 0.33 -0.20 -0.62 -3.33 0.00 0.00 175.10 171.24 1pba n GLU 18 N 1.07 0.56 0.00 1.54 1.02 -1.26 -0.66 120.64 122.91 1pba n GLU 18 Ca -0.01 0.36 0.00 0.00 -0.02 0.00 0.00 57.16 57.49 1pba n GLU 18 Cb 0.45 -1.56 0.00 0.00 -0.02 0.00 0.00 31.44 30.31 1pba n GLU 18 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1pba n ASP 19 N -4.37 0.00 -0.01 1.62 5.75 -1.26 0.33 116.55 118.62 1pba n ASP 19 Ca -0.38 0.00 -0.02 0.00 -0.01 0.00 0.00 54.79 54.38 1pba n ASP 19 Cb 0.72 0.00 0.24 0.00 -1.03 0.00 0.00 41.12 41.04 1pba n ASP 19 CO 0.00 0.00 0.00 -0.33 -0.11 0.00 0.00 177.20 176.76 1pba h GLU 20 N 0.00 0.55 -0.07 0.11 4.39 -1.97 -3.08 114.58 114.51 1pba h GLU 20 Ca 0.00 -0.16 0.02 0.00 0.34 0.00 0.00 59.36 59.56 1pba h GLU 20 Cb 0.00 -0.06 -0.03 0.00 -0.10 0.00 0.00 28.75 28.56 1pba h GLU 20 CO 0.00 0.65 -0.28 -0.97 -1.16 0.00 0.00 179.01 177.25 1pba h ASN 21 N 0.51 -0.90 -0.62 1.42 -0.00 -1.99 0.65 115.58 114.64 1pba h ASN 21 Ca 0.09 0.11 0.13 0.00 -0.00 0.00 0.00 56.30 56.63 1pba h ASN 21 Cb 0.49 0.35 -0.12 0.00 -0.00 0.00 0.00 38.32 39.05 1pba h ASN 21 CO 0.03 -0.25 -0.13 -0.78 -0.00 0.00 0.00 177.43 176.30 1pba h ASP 22 N -0.31 -0.53 0.21 1.15 1.82 -1.96 -2.06 116.42 114.74 1pba h ASP 22 Ca 0.02 0.18 0.00 0.00 -0.39 0.00 0.00 57.03 56.84 1pba h ASP 22 Cb 0.36 0.37 -0.04 0.00 0.68 0.00 0.00 39.33 40.70 1pba h ASP 22 CO -0.23 -0.19 -0.50 0.40 -1.61 0.00 0.00 179.24 177.11 1pba h ILE 23 N 0.02 0.00 -0.45 2.25 2.04 -1.33 -1.57 117.51 118.46 1pba h ILE 23 Ca 0.31 0.00 0.13 0.00 1.00 0.00 0.00 64.86 66.30 1pba h ILE 23 Cb 0.47 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 36.54 1pba h ILE 23 CO -0.63 0.00 1.05 0.28 0.00 0.00 0.00 178.15 178.86 1pba h SER 24 N -0.78 0.00 0.00 1.72 0.02 -0.14 0.19 113.55 114.56 1pba h SER 24 Ca -0.02 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.93 1pba h SER 24 Cb 0.75 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.29 1pba h SER 24 CO -0.22 0.00 -0.59 1.21 -1.14 0.00 0.00 176.83 176.10 1pba n GLU 25 N -2.87 0.40 -0.35 3.45 2.13 -0.62 -4.20 120.64 118.59 1pba n GLU 25 Ca 0.10 0.36 0.14 0.00 0.66 0.00 0.00 57.16 58.42 1pba n GLU 25 Cb 1.19 -1.43 0.34 0.00 0.27 0.00 0.00 31.44 31.81 1pba n GLU 25 CO 0.00 0.00 0.00 1.25 -0.41 0.00 0.00 177.13 177.97 1pba h LEU 26 N -0.83 0.75 -0.82 4.31 5.85 -1.02 0.12 115.31 123.67 1pba h LEU 26 Ca 0.00 0.11 0.18 0.00 0.84 0.00 0.00 57.88 59.01 1pba h LEU 26 Cb 0.59 -0.02 -0.11 0.00 0.37 0.00 0.00 40.66 41.48 1pba h LEU 26 CO 0.00 0.23 0.32 -0.74 -0.34 0.00 0.00 178.44 177.91 1pba h HIS 27 N 0.71 0.53 0.10 1.25 2.76 -0.87 -2.56 115.15 117.07 1pba h HIS 27 Ca 0.60 0.04 0.01 0.00 -2.20 0.00 0.00 60.37 58.82 1pba h HIS 27 Cb 0.98 -0.11 -0.04 0.00 1.55 0.00 0.00 27.41 29.80 1pba h HIS 27 CO -0.01 -0.01 -0.42 1.49 -1.30 0.00 0.00 177.93 177.68 1pba h GLU 28 N 0.39 -0.58 -0.67 5.26 4.57 -1.13 -2.20 114.58 120.22 1pba h GLU 28 Ca 0.48 0.04 0.17 0.00 -1.18 0.00 0.00 59.36 58.87 1pba h GLU 28 Cb 0.84 0.13 -0.13 0.00 -0.16 0.00 0.00 28.75 29.44 1pba h GLU 28 CO -0.49 -0.39 -0.05 -0.11 -1.18 0.00 0.00 179.01 176.79 1pba n LEU 29 N -4.85 -0.14 -0.29 1.64 7.94 -0.97 -0.14 117.00 120.20 1pba n LEU 29 Ca -0.07 1.15 -0.02 0.00 -1.11 0.00 0.00 56.01 55.97 1pba n LEU 29 Cb 0.33 -0.39 0.02 0.00 0.53 0.00 0.00 43.42 43.90 1pba n LEU 29 CO 0.12 -1.14 0.42 0.00 -1.11 0.00 0.00 177.39 175.69 1pba n ALA 30 N -3.48 -0.15 -0.33 1.96 0.00 -0.83 0.12 120.51 117.81 1pba n ALA 30 Ca 0.14 0.73 0.12 0.00 0.00 0.00 0.00 53.44 54.43 1pba n ALA 30 Cb 0.45 -0.30 0.25 0.00 0.00 0.00 0.00 19.45 19.85 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 -5.07 -0.16 -2.52 0.00 7.64 0.81 -0.49 113.62 113.83 1pba n SER 31 Ca 0.07 1.62 -0.20 0.00 1.01 0.00 0.00 58.87 61.36 1pba n SER 31 Cb 0.28 -0.57 0.01 0.00 -1.01 0.00 0.00 64.21 62.93 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 -5.44 1.92 -1.53 0.44 -1.04 0.32 -5.06 114.28 103.90 1pba n THR 32 Ca 0.21 -4.25 -0.38 0.00 -2.04 0.00 0.00 64.05 57.59 1pba n THR 32 Cb 0.68 -0.58 -0.07 0.00 -1.82 0.00 0.00 70.33 68.53 1pba n THR 32 CO 0.00 0.00 0.00 -2.11 -0.64 0.00 0.00 175.07 172.32 1pba n ARG 33 N -0.37 0.69 0.20 -2.82 1.85 0.16 -4.71 116.66 111.66 1pba n ARG 33 Ca 0.29 0.01 0.13 0.00 -1.00 0.00 0.00 57.85 57.28 1pba n ARG 33 Cb 0.73 -2.75 0.37 0.00 -1.05 0.00 0.00 32.46 29.76 1pba n ARG 33 CO 0.00 0.00 0.00 1.96 -0.01 0.00 0.00 177.63 179.58 1pba h GLN 34 N 16.78 0.00 -6.27 2.89 4.20 -1.90 -3.45 115.11 127.36 1pba h GLN 34 Ca -0.18 0.00 -0.47 0.00 0.06 0.00 0.00 58.65 58.07 1pba h GLN 34 Cb 1.29 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 29.05 1pba h GLN 34 CO 1.23 0.00 -0.35 0.96 -0.67 0.00 0.00 178.83 180.01 1pba s ILE 35 N -3.31 2.98 0.05 2.54 -4.36 -1.26 -5.09 121.20 112.75 1pba s ILE 35 Ca 0.06 -1.22 0.03 0.00 -0.26 0.00 0.00 60.65 59.26 1pba s ILE 35 Cb 0.08 -3.05 -0.03 0.00 1.25 0.00 0.00 42.46 40.71 1pba s ILE 35 CO 0.60 -0.03 -0.10 -1.81 0.24 0.00 0.00 174.94 173.84 1pba s ASP 36 N -4.18 1.09 0.38 4.36 1.01 -1.26 -5.06 116.67 113.02 1pba s ASP 36 Ca 0.49 -0.57 0.01 0.00 0.71 0.00 0.00 52.55 53.19 1pba s ASP 36 Cb -0.06 0.01 -0.02 0.00 1.01 0.00 0.00 42.92 43.86 1pba s ASP 36 CO 0.29 -0.17 0.59 -0.36 0.21 0.00 0.00 175.17 175.73 1pba s PHE 37 N -1.35 3.36 0.00 4.23 0.40 -1.26 -4.59 117.98 118.77 1pba s PHE 37 Ca -0.08 0.25 0.00 0.00 -0.60 0.00 0.00 56.93 56.51 1pba s PHE 37 Cb -0.10 -2.06 0.00 0.00 0.51 0.00 0.00 43.02 41.37 1pba s PHE 37 CO 0.01 -0.07 0.00 1.87 0.70 0.00 0.00 175.22 177.73 1pba n TRP 38 N -1.88 0.00 -4.53 0.36 -0.00 0.76 -4.93 117.44 107.22 1pba n TRP 38 Ca -0.02 0.00 -0.30 0.00 -0.00 0.00 0.00 57.50 57.18 1pba n TRP 38 Cb 0.57 0.00 -0.12 0.00 -0.00 0.00 0.00 31.31 31.76 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 0.00 1.99 -0.10 5.87 3.01 -1.23 -4.55 119.74 124.72 1pba s LYS 39 Ca 0.00 -1.04 -0.13 0.00 -1.01 0.00 0.00 55.97 53.79 1pba s LYS 39 Cb 0.00 -2.17 -0.05 0.00 -1.01 0.00 0.00 37.83 34.60 1pba s LYS 39 CO 0.00 0.52 0.30 -1.25 0.51 0.00 0.00 175.35 175.44 1pba s PRO 40 N -1.69 3.98 0.00 -1.68 0.05 -1.26 0.60 135.00 135.00 1pba s PRO 40 Ca 0.16 0.16 0.00 0.00 0.05 0.00 0.00 61.00 61.37 1pba s PRO 40 Cb -0.11 -3.31 0.00 0.00 0.05 0.00 0.00 34.50 31.13 1pba s PRO 40 CO 0.07 0.50 0.00 -3.47 0.05 0.00 0.00 177.00 174.15 1pba n ASP 41 N 2.67 0.00 -2.01 6.66 2.03 -1.26 -4.76 116.55 119.88 1pba n ASP 41 Ca -0.14 0.00 -0.12 0.00 0.52 0.00 0.00 54.79 55.04 1pba n ASP 41 Cb 0.53 0.00 0.03 0.00 -0.72 0.00 0.00 41.12 40.96 1pba n ASP 41 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1pba n SER 42 N 0.00 -4.23 0.00 1.67 2.88 -1.26 -4.61 113.62 108.07 1pba n SER 42 Ca 0.00 -0.24 0.00 0.00 -1.33 0.00 0.00 58.87 57.30 1pba n SER 42 Cb 0.00 -2.90 0.00 0.00 -0.75 0.00 0.00 64.21 60.56 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 -3.87 0.00 -0.43 2.46 3.14 -1.26 -0.81 118.33 117.57 1pba n VAL 43 Ca -0.02 0.00 0.36 0.00 -2.96 0.00 0.00 64.34 61.73 1pba n VAL 43 Cb 0.54 0.00 0.69 0.00 -1.06 0.00 0.00 33.84 34.01 1pba n VAL 43 CO 0.00 0.00 0.00 0.71 -6.46 0.00 0.00 176.83 171.08 1pba h THR 44 N 0.00 0.28 -0.48 1.55 1.35 -1.98 0.18 112.91 113.81 1pba h THR 44 Ca 0.00 -0.04 0.00 0.00 -0.55 0.00 0.00 66.41 65.82 1pba h THR 44 Cb 0.00 0.16 0.00 0.00 -1.73 0.00 0.00 68.15 66.58 1pba h THR 44 CO 0.00 0.02 0.00 1.67 -0.25 0.00 0.00 175.52 176.96 1pba n GLN 45 N -4.37 3.48 -2.18 4.72 7.27 0.01 -5.00 117.38 121.32 1pba n GLN 45 Ca 0.32 -2.75 -0.40 0.00 0.07 0.00 0.00 57.00 54.24 1pba n GLN 45 Cb 1.36 -1.80 -0.02 0.00 2.41 0.00 0.00 30.24 32.19 1pba n GLN 45 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 1pba s ILE 46 N -2.04 2.86 0.25 1.69 -1.09 0.64 -5.02 121.20 118.49 1pba s ILE 46 Ca 0.44 0.83 0.02 0.00 -2.23 0.00 0.00 60.65 59.70 1pba s ILE 46 Cb 0.30 -3.51 -0.04 0.00 -1.58 0.00 0.00 42.46 37.63 1pba s ILE 46 CO 0.18 0.17 0.16 -0.54 -1.23 0.00 0.00 174.94 173.68 1pba s LYS 47 N -1.88 1.39 1.02 2.79 3.01 -1.26 -5.03 119.74 119.77 1pba s LYS 47 Ca 0.51 -1.76 -0.26 0.00 -1.01 0.00 0.00 55.97 53.44 1pba s LYS 47 Cb -0.37 0.19 -0.16 0.00 -1.01 0.00 0.00 37.83 36.49 1pba s LYS 47 CO 0.49 -0.45 -1.33 -2.30 0.51 0.00 0.00 175.35 172.27 1pba n PRO 48 N -0.40 -0.23 -3.61 -1.68 -0.02 -1.26 -3.70 135.00 124.10 1pba n PRO 48 Ca 0.03 -0.06 0.00 0.00 -2.02 0.00 0.00 63.50 61.45 1pba n PRO 48 Cb 0.65 -1.10 0.00 0.00 -0.02 0.00 0.00 33.50 33.03 1pba n PRO 48 CO 0.00 0.00 0.00 -2.39 1.98 0.00 0.00 175.50 175.09 1pba n HIS 49 N -3.61 0.00 -4.34 6.00 1.44 0.15 -4.84 115.22 110.02 1pba n HIS 49 Ca -0.02 0.00 -0.27 0.00 -2.01 0.00 0.00 57.72 55.43 1pba n HIS 49 Cb 0.74 0.00 -0.10 0.00 0.12 0.00 0.00 29.99 30.75 1pba n HIS 49 CO 0.00 0.00 0.00 0.45 -2.81 0.00 0.00 176.34 173.98 1pba s SER 50 N -4.81 3.96 -0.18 4.39 0.15 -0.22 -4.93 113.70 112.06 1pba s SER 50 Ca 0.00 -0.68 -0.00 0.00 0.70 0.00 0.00 55.95 55.96 1pba s SER 50 Cb 0.00 -0.55 0.04 0.00 -1.71 0.00 0.00 66.02 63.80 1pba s SER 50 CO 0.00 0.11 -0.06 0.42 1.20 0.00 0.00 173.24 174.91 1pba s THR 51 N -1.70 1.19 0.21 6.45 -4.23 -1.26 -1.46 115.64 114.84 1pba s THR 51 Ca 0.23 -0.72 0.02 0.00 -1.18 0.00 0.00 61.69 60.05 1pba s THR 51 Cb -0.08 -1.37 -0.05 0.00 1.34 0.00 0.00 72.50 72.34 1pba s THR 51 CO 0.13 0.11 0.02 0.68 -0.54 0.00 0.00 174.62 175.01 1pba s VAL 52 N 1.59 0.78 0.30 2.29 -7.23 -0.95 -4.59 120.40 112.60 1pba s VAL 52 Ca -0.00 -2.00 0.08 0.00 -1.81 0.00 0.00 61.98 58.24 1pba s VAL 52 Cb -0.16 -2.29 -0.06 0.00 0.56 0.00 0.00 36.38 34.44 1pba s VAL 52 CO -0.08 -0.34 -0.07 -0.62 -0.31 0.00 0.00 175.10 173.68 1pba s ASP 53 N -3.24 3.14 0.00 4.85 2.15 0.20 -0.76 116.67 123.01 1pba s ASP 53 Ca 0.28 -1.19 0.00 0.00 0.43 0.00 0.00 52.55 52.07 1pba s ASP 53 Cb 0.06 -0.24 0.00 0.00 -0.30 0.00 0.00 42.92 42.44 1pba s ASP 53 CO 0.07 -0.28 0.00 0.49 -0.17 0.00 0.00 175.17 175.28 1pba n PHE 54 N -0.66 0.00 0.00 -5.34 3.01 -1.12 -0.17 117.46 113.18 1pba n PHE 54 Ca -0.05 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.41 1pba n PHE 54 Cb 0.63 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.10 1pba n PHE 54 CO 0.00 0.00 0.00 2.89 1.01 0.00 0.00 176.76 180.66 1pba n ARG 55 N -0.32 -0.88 -3.09 -1.08 1.85 -1.26 -3.78 116.66 108.10 1pba n ARG 55 Ca 0.00 0.00 -0.45 0.00 -1.00 0.00 0.00 57.85 56.40 1pba n ARG 55 Cb 0.00 0.00 -0.01 0.00 -1.05 0.00 0.00 32.46 31.40 1pba n ARG 55 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 1pba s VAL 56 N -1.94 5.32 0.20 8.89 0.11 -0.98 -4.14 120.40 127.85 1pba s VAL 56 Ca 0.00 -2.70 0.05 0.00 -2.93 0.00 0.00 61.98 56.40 1pba s VAL 56 Cb 0.00 -4.77 -0.04 0.00 -1.53 0.00 0.00 36.38 30.05 1pba s VAL 56 CO 0.00 -1.43 0.22 -0.75 -3.33 0.00 0.00 175.10 169.81 1pba s LYS 57 N 0.81 3.12 0.00 1.54 2.20 -1.26 -4.70 119.74 121.45 1pba s LYS 57 Ca 0.36 -0.84 0.00 0.00 -0.36 0.00 0.00 55.97 55.13 1pba s LYS 57 Cb -0.06 -2.74 0.00 0.00 -1.51 0.00 0.00 37.83 33.52 1pba s LYS 57 CO -0.04 0.46 0.00 0.00 -0.36 0.00 0.00 175.35 175.41 1pba n ALA 58 N -0.79 0.00 0.00 3.13 0.00 -1.26 -4.32 120.51 117.28 1pba n ALA 58 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.36 1pba n ALA 58 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.01 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 0.00 0.00 -0.13 0.00 -0.58 -1.26 -4.04 120.64 114.63 1pba n GLU 59 Ca 0.00 0.00 0.11 0.00 -0.42 0.00 0.00 57.16 56.85 1pba n GLU 59 Cb 0.00 0.00 0.29 0.00 -0.57 0.00 0.00 31.44 31.16 1pba n GLU 59 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1pba n ASP 60 N 2.68 2.54 -0.28 1.62 5.75 -1.26 -4.46 116.55 123.13 1pba n ASP 60 Ca 0.00 -1.86 -0.04 0.00 -0.01 0.00 0.00 54.79 52.88 1pba n ASP 60 Cb 0.00 -0.17 0.02 0.00 -1.03 0.00 0.00 41.12 39.93 1pba n ASP 60 CO 0.00 0.00 0.00 0.16 -0.11 0.00 0.00 177.20 177.25 1pba h ILE 61 N 3.31 0.09 -0.45 2.12 3.07 -1.86 -2.19 117.51 121.60 1pba h ILE 61 Ca 0.00 0.00 0.06 0.00 1.55 0.00 0.00 64.86 66.47 1pba h ILE 61 Cb 0.73 0.09 -0.07 0.00 -0.27 0.00 0.00 36.82 37.30 1pba h ILE 61 CO 0.00 0.00 -0.20 -0.11 -1.05 0.00 0.00 178.15 176.79 1pba n LEU 62 N -5.44 -0.34 -0.15 0.16 7.94 -1.26 0.17 117.00 118.08 1pba n LEU 62 Ca 0.06 0.78 -0.06 0.00 -1.11 0.00 0.00 56.01 55.69 1pba n LEU 62 Cb 0.37 -0.16 0.11 0.00 0.53 0.00 0.00 43.42 44.28 1pba n LEU 62 CO -0.06 -0.69 0.87 0.00 -1.11 0.00 0.00 177.39 176.40 1pba h ALA 63 N 0.52 1.02 0.24 1.96 0.00 -1.76 0.31 119.26 121.54 1pba h ALA 63 Ca 0.13 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1pba h ALA 63 Cb 0.25 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1pba h ALA 63 CO -0.44 0.61 -0.11 0.28 0.00 0.00 0.00 179.25 179.59 1pba h VAL 64 N 0.83 0.72 -0.87 0.00 2.07 0.17 0.17 116.25 119.35 1pba h VAL 64 Ca 0.16 -0.89 0.06 0.00 0.82 0.00 0.00 66.70 66.85 1pba h VAL 64 Cb 0.48 1.16 -0.06 0.00 -1.52 0.00 0.00 31.29 31.34 1pba h VAL 64 CO 0.02 0.16 0.54 -0.33 0.02 0.00 0.00 177.57 177.98 1pba h GLU 65 N -0.85 0.95 0.46 1.57 5.08 -0.06 0.09 114.58 121.83 1pba h GLU 65 Ca -0.03 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.25 1pba h GLU 65 Cb 0.51 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.55 1pba h GLU 65 CO 0.05 0.63 -0.22 0.22 -1.00 0.00 0.00 179.01 178.69 1pba h ASP 66 N 0.98 -0.52 -0.16 1.42 3.58 -0.35 0.49 116.42 121.86 1pba h ASP 66 Ca 0.38 -0.02 0.05 0.00 0.42 0.00 0.00 57.03 57.85 1pba h ASP 66 Cb 0.18 0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.36 1pba h ASP 66 CO -0.18 -0.31 0.41 0.15 -2.88 0.00 0.00 179.24 176.43 1pba h PHE 67 N -0.70 0.00 0.00 0.28 3.04 -0.04 0.23 116.94 119.75 1pba h PHE 67 Ca -0.06 0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.89 1pba h PHE 67 Cb 0.52 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.03 1pba h PHE 67 CO -0.03 0.00 -1.54 1.28 -2.02 0.00 0.00 178.31 176.00 1pba n LEU 68 N -3.16 0.37 -0.09 0.59 4.77 -0.04 -4.67 117.00 114.77 1pba n LEU 68 Ca 0.02 -0.20 -0.14 0.00 -0.03 0.00 0.00 56.01 55.66 1pba n LEU 68 Cb 0.50 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.55 1pba n LEU 68 CO 0.18 0.09 -0.83 1.21 -1.33 0.00 0.00 177.39 176.71 1pba n GLU 69 N -1.92 0.50 -0.64 3.23 2.13 0.16 -1.51 120.64 122.59 1pba n GLU 69 Ca -0.01 0.20 0.48 0.00 0.66 0.00 0.00 57.16 58.50 1pba n GLU 69 Cb 0.45 -1.36 0.75 0.00 0.27 0.00 0.00 31.44 31.54 1pba n GLU 69 CO 0.00 0.00 0.00 1.04 -0.41 0.00 0.00 177.13 177.76 1pba n GLN 70 N -4.30 -0.00 -0.00 5.31 1.13 -0.73 0.15 117.38 118.93 1pba n GLN 70 Ca -0.23 1.00 0.03 0.00 -1.94 0.00 0.00 57.00 55.86 1pba n GLN 70 Cb 0.58 -2.28 -0.05 0.00 0.11 0.00 0.00 30.24 28.60 1pba n GLN 70 CO 0.00 0.00 0.00 0.27 -1.44 0.00 0.00 177.06 175.89 1pba n ASN 71 N -3.80 1.20 -3.12 1.08 0.23 -1.26 -5.00 115.26 104.59 1pba n ASN 71 Ca 0.41 -0.47 -0.16 0.00 -0.53 0.00 0.00 54.58 53.82 1pba n ASN 71 Cb 1.83 1.10 0.08 0.00 -2.08 0.00 0.00 39.78 40.70 1pba n ASN 71 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 1pba n GLU 72 N -1.34 -6.06 -1.88 -3.83 1.02 0.39 -4.80 120.64 104.13 1pba n GLU 72 Ca 0.01 0.73 -0.23 0.00 -0.02 0.00 0.00 57.16 57.65 1pba n GLU 72 Cb 0.14 -5.42 -0.08 0.00 -0.02 0.00 0.00 31.44 26.06 1pba n GLU 72 CO 0.00 0.00 0.00 -1.17 1.18 0.00 0.00 177.13 177.14 1pba s LEU 73 N -5.96 2.82 0.00 -4.62 2.96 -0.57 -4.57 118.68 108.74 1pba s LEU 73 Ca 0.14 -1.25 0.00 0.00 -0.22 0.00 0.00 54.13 52.80 1pba s LEU 73 Cb -0.06 -2.59 0.00 0.00 0.50 0.00 0.00 46.19 44.04 1pba s LEU 73 CO 0.63 -3.67 0.00 0.00 -1.32 0.00 0.00 176.35 171.99 1pba n GLN 74 N 8.33 -0.09 -4.16 1.98 1.13 -1.26 -4.82 117.38 118.48 1pba n GLN 74 Ca 0.43 -0.05 -0.31 0.00 -1.94 0.00 0.00 57.00 55.14 1pba n GLN 74 Cb 0.46 0.08 -0.08 0.00 0.11 0.00 0.00 30.24 30.82 1pba n GLN 74 CO 0.00 0.00 0.00 1.52 -1.44 0.00 0.00 177.06 177.14 1pba s TYR 75 N -0.76 3.04 -0.02 1.08 1.13 -1.26 0.17 117.35 120.73 1pba s TYR 75 Ca 0.00 0.02 0.04 0.00 -1.41 0.00 0.00 57.07 55.72 1pba s TYR 75 Cb 0.00 -1.58 -0.01 0.00 -1.10 0.00 0.00 41.96 39.27 1pba s TYR 75 CO 0.00 0.48 -0.16 -2.00 -2.51 0.00 0.00 175.55 171.36 1pba s GLU 76 N -2.13 1.44 0.01 -3.49 2.12 0.11 -4.91 118.70 111.86 1pba s GLU 76 Ca 0.25 -0.56 0.06 0.00 0.36 0.00 0.00 54.97 55.08 1pba s GLU 76 Cb -0.12 -1.33 -0.02 0.00 0.26 0.00 0.00 34.13 32.92 1pba s GLU 76 CO 0.17 0.28 -0.18 0.54 -0.54 0.00 0.00 175.26 175.53 1pba s VAL 77 N -0.17 1.45 -0.42 3.70 0.11 -1.26 -0.38 120.40 123.43 1pba s VAL 77 Ca 0.02 -0.95 0.04 0.00 -2.93 0.00 0.00 61.98 58.16 1pba s VAL 77 Cb -0.08 -1.24 0.48 0.00 -1.53 0.00 0.00 36.38 34.00 1pba s VAL 77 CO 0.00 0.27 1.56 0.18 -3.33 0.00 0.00 175.10 173.79 1pba n LEU 78 N 2.24 5.68 -3.15 2.54 4.77 -1.26 -4.60 117.00 123.23 1pba n LEU 78 Ca -0.16 -4.30 -0.19 0.00 -0.03 0.00 0.00 56.01 51.33 1pba n LEU 78 Cb 0.54 -0.64 -0.03 0.00 -2.33 0.00 0.00 43.42 40.95 1pba n LEU 78 CO 0.23 1.64 -0.21 -0.38 -1.33 0.00 0.00 177.39 177.35 1pba n ILE 79 N -0.91 -0.35 0.01 -0.08 5.41 -1.26 -4.96 119.36 117.22 1pba n ILE 79 Ca 0.48 -4.07 -0.00 0.00 1.00 0.00 0.00 62.75 60.15 1pba n ILE 79 Cb 0.93 -0.72 -0.00 0.00 -0.71 0.00 0.00 39.64 39.14 1pba n ILE 79 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 176.55 176.09 1pba n ASN 80 N 0.76 0.46 0.00 4.38 6.94 -1.26 -5.07 115.26 121.47 1pba n ASN 80 Ca 0.22 0.06 0.00 0.00 -0.02 0.00 0.00 54.58 54.84 1pba n ASN 80 Cb 0.61 -0.17 0.00 0.00 -2.36 0.00 0.00 39.78 37.86 1pba n ASN 80 CO 0.00 0.00 0.00 -3.20 -1.03 0.00 0.00 177.26 173.03