#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 -2.51 4.41 -0.00 -1.26 -5.05 115.22 110.81 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 0.00 0.03 0.00 -0.00 0.00 0.00 29.99 30.02 1pba n HIS 2 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.34 176.77 1pba n SER 3 N -0.11 0.30 0.00 0.26 7.64 -1.26 -5.01 113.62 115.44 1pba n SER 3 Ca 0.00 -2.04 0.00 0.00 1.01 0.00 0.00 58.87 57.84 1pba n SER 3 Cb 0.00 -0.05 0.00 0.00 -1.01 0.00 0.00 64.21 63.15 1pba n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1pba n GLY 4 N -0.24 0.24 3.96 0.23 0.00 -1.26 -5.15 105.19 102.96 1pba n GLY 4 Ca -0.05 -0.63 -0.23 0.00 0.00 0.00 0.00 46.02 45.11 1pba n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1pba s GLU 5 N 0.00 3.45 -0.30 1.61 1.03 -1.26 -5.04 118.70 118.20 1pba s GLU 5 Ca 0.00 -0.63 0.13 0.00 0.03 0.00 0.00 54.97 54.50 1pba s GLU 5 Cb 0.00 -2.89 0.47 0.00 -0.80 0.00 0.00 34.13 30.91 1pba s GLU 5 CO 0.00 0.43 1.14 1.58 -1.33 0.00 0.00 175.26 177.08 1pba n HIS 6 N -1.09 2.24 -3.40 4.83 -0.00 -1.26 -4.97 115.22 111.57 1pba n HIS 6 Ca -0.08 -2.32 -0.13 0.00 0.46 0.00 0.00 57.72 55.66 1pba n HIS 6 Cb 0.56 -0.28 -0.02 0.00 -0.12 0.00 0.00 29.99 30.12 1pba n HIS 6 CO 0.00 0.00 0.00 0.34 0.46 0.00 0.00 176.34 177.14 1pba n PHE 7 N -0.61 -0.46 -1.00 1.57 7.35 -1.26 -4.66 117.46 118.39 1pba n PHE 7 Ca 0.29 0.15 -0.17 0.00 -0.76 0.00 0.00 57.45 56.96 1pba n PHE 7 Cb 0.88 -0.99 -0.13 0.00 0.35 0.00 0.00 39.48 39.59 1pba n PHE 7 CO 0.00 0.00 0.00 -0.85 -0.76 0.00 0.00 176.76 175.15 1pba n GLU 8 N -2.33 2.23 0.00 -4.13 0.00 -1.26 -4.90 120.64 110.25 1pba n GLU 8 Ca -0.09 -1.20 0.00 0.00 0.00 0.00 0.00 57.16 55.87 1pba n GLU 8 Cb 0.23 -2.15 0.00 0.00 0.00 0.00 0.00 31.44 29.53 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 2.78 -1.42 4.00 -1.84 0.00 -1.26 -4.89 105.19 102.56 1pba n GLY 9 Ca 0.48 -1.18 -0.20 0.00 0.00 0.00 0.00 46.02 45.12 1pba n GLY 9 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1pba s GLU 10 N 0.00 2.48 0.13 1.61 -1.05 -1.26 -4.85 118.70 115.76 1pba s GLU 10 Ca 0.00 -1.13 0.10 0.00 -0.15 0.00 0.00 54.97 53.79 1pba s GLU 10 Cb 0.00 -2.59 -0.04 0.00 -0.44 0.00 0.00 34.13 31.06 1pba s GLU 10 CO 0.00 -0.69 -0.21 0.15 0.95 0.00 0.00 175.26 175.46 1pba s LYS 11 N -4.66 1.64 -0.03 -4.83 -0.14 -1.25 -5.02 119.74 105.46 1pba s LYS 11 Ca 0.59 -1.28 0.05 0.00 -1.36 0.00 0.00 55.97 53.97 1pba s LYS 11 Cb -0.09 -2.02 -0.01 0.00 -1.68 0.00 0.00 37.83 34.03 1pba s LYS 11 CO 0.37 0.46 -0.18 0.08 -0.76 0.00 0.00 175.35 175.32 1pba s VAL 12 N -1.21 1.48 -0.01 3.17 1.01 -1.26 -1.77 120.40 121.81 1pba s VAL 12 Ca 0.17 -0.78 0.03 0.00 0.00 0.00 0.00 61.98 61.40 1pba s VAL 12 Cb -0.10 -1.25 -0.01 0.00 0.00 0.00 0.00 36.38 35.03 1pba s VAL 12 CO 0.09 0.42 -0.10 -0.36 0.00 0.00 0.00 175.10 175.15 1pba s PHE 13 N -0.27 0.91 -0.68 5.22 0.08 -0.46 -4.86 117.98 117.92 1pba s PHE 13 Ca 0.03 -0.18 0.05 0.00 0.12 0.00 0.00 56.93 56.95 1pba s PHE 13 Cb -0.09 -0.60 0.24 0.00 -0.57 0.00 0.00 43.02 42.00 1pba s PHE 13 CO 0.00 -0.03 0.75 -2.13 -0.10 0.00 0.00 175.22 173.71 1pba n ARG 14 N 2.91 2.53 -1.48 0.44 0.63 -1.26 -2.45 116.66 117.97 1pba n ARG 14 Ca -0.14 -4.64 -0.34 0.00 -0.92 0.00 0.00 57.85 51.81 1pba n ARG 14 Cb 0.56 -2.28 0.09 0.00 0.45 0.00 0.00 32.46 31.27 1pba n ARG 14 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1pba s VAL 15 N -2.30 2.40 0.35 5.15 0.11 -1.11 -0.39 120.40 124.60 1pba s VAL 15 Ca 0.36 0.20 0.09 0.00 -2.93 0.00 0.00 61.98 59.70 1pba s VAL 15 Cb 0.10 -2.77 -0.07 0.00 -1.53 0.00 0.00 36.38 32.12 1pba s VAL 15 CO -0.04 -0.10 -0.07 0.21 -3.33 0.00 0.00 175.10 171.77 1pba s ASN 16 N -2.06 3.59 -0.04 3.54 2.47 -1.26 -0.85 114.94 120.33 1pba s ASN 16 Ca 0.74 -1.23 0.03 0.00 0.42 0.00 0.00 52.86 52.82 1pba s ASN 16 Cb -0.28 -0.33 0.00 0.00 -1.45 0.00 0.00 41.25 39.19 1pba s ASN 16 CO 0.44 -0.27 -0.13 -0.69 -3.72 0.00 0.00 177.10 172.73 1pba s VAL 17 N -2.70 1.15 -0.19 -5.21 1.01 0.24 -4.84 120.40 109.86 1pba s VAL 17 Ca 0.33 -0.55 -0.16 0.00 0.00 0.00 0.00 61.98 61.59 1pba s VAL 17 Cb 0.04 -1.00 -0.07 0.00 0.00 0.00 0.00 36.38 35.34 1pba s VAL 17 CO 0.16 0.34 -0.29 -0.62 0.00 0.00 0.00 175.10 174.69 1pba n GLU 18 N 3.27 0.53 0.00 2.72 -0.58 -1.26 -0.99 120.64 124.33 1pba n GLU 18 Ca -0.19 0.30 0.00 0.00 -0.42 0.00 0.00 57.16 56.85 1pba n GLU 18 Cb 0.53 -1.51 0.00 0.00 -0.57 0.00 0.00 31.44 29.90 1pba n GLU 18 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1pba n ASP 19 N -4.45 0.02 0.09 1.62 5.75 -1.26 -0.98 116.55 117.34 1pba n ASP 19 Ca -0.21 0.00 -0.06 0.00 -0.01 0.00 0.00 54.79 54.50 1pba n ASP 19 Cb 0.55 0.00 -0.02 0.00 -1.03 0.00 0.00 41.12 40.63 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 0.07 -0.43 0.11 5.08 -1.98 -3.34 114.58 114.09 1pba h GLU 20 Ca 0.00 -0.08 0.04 0.00 -1.00 0.00 0.00 59.36 58.32 1pba h GLU 20 Cb 0.00 0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.21 1pba h GLU 20 CO 0.00 0.90 -0.37 -0.97 -1.00 0.00 0.00 179.01 177.57 1pba h ASN 21 N 0.03 -1.30 -0.49 1.42 -0.00 -2.00 0.23 115.58 113.48 1pba h ASN 21 Ca -0.02 0.18 0.10 0.00 -0.00 0.00 0.00 56.30 56.56 1pba h ASN 21 Cb 1.54 0.55 -0.09 0.00 -0.00 0.00 0.00 38.32 40.31 1pba h ASN 21 CO 0.12 -0.22 -0.13 -0.78 -0.00 0.00 0.00 177.43 176.42 1pba h ASP 22 N -0.15 -0.49 -0.80 1.15 1.82 -1.97 0.42 116.42 116.40 1pba h ASP 22 Ca 0.07 0.15 0.18 0.00 -0.39 0.00 0.00 57.03 57.04 1pba h ASP 22 Cb 0.34 0.32 -0.12 0.00 0.68 0.00 0.00 39.33 40.54 1pba h ASP 22 CO -0.48 -0.17 0.23 0.40 -1.61 0.00 0.00 179.24 177.60 1pba h ILE 23 N -0.02 0.47 -0.67 2.25 2.04 -1.21 0.46 117.51 120.83 1pba h ILE 23 Ca 0.23 -0.10 -0.05 0.00 1.00 0.00 0.00 64.86 65.94 1pba h ILE 23 Cb 0.37 0.16 -0.03 0.00 -0.74 0.00 0.00 36.82 36.58 1pba h ILE 23 CO -0.51 0.05 0.22 0.77 0.00 0.00 0.00 178.15 178.68 1pba h SER 24 N 0.29 0.97 -0.31 1.72 4.64 0.93 0.13 113.55 121.92 1pba h SER 24 Ca 0.47 -0.20 0.01 0.00 -0.47 0.00 0.00 61.79 61.59 1pba h SER 24 Cb 0.84 -0.25 -0.02 0.00 -0.31 0.00 0.00 62.40 62.66 1pba h SER 24 CO -0.54 0.92 0.20 -0.33 -0.87 0.00 0.00 176.83 176.20 1pba h GLU 25 N 0.97 0.39 -0.03 4.77 4.39 0.71 -2.66 114.58 123.13 1pba h GLU 25 Ca 0.22 -0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.88 1pba h GLU 25 Cb 0.29 -0.09 -0.00 0.00 -0.10 0.00 0.00 28.75 28.85 1pba h GLU 25 CO -0.01 0.26 -0.03 1.25 -1.16 0.00 0.00 179.01 179.32 1pba h LEU 26 N 0.40 0.09 -0.92 1.33 5.85 -0.55 -3.20 115.31 118.31 1pba h LEU 26 Ca 0.12 -0.49 0.16 0.00 0.84 0.00 0.00 57.88 58.51 1pba h LEU 26 Cb -0.03 -0.02 -0.16 0.00 0.37 0.00 0.00 40.66 40.81 1pba h LEU 26 CO -0.03 0.56 -0.33 0.45 -0.34 0.00 0.00 178.44 178.74 1pba h HIS 27 N -0.38 -0.86 -0.94 1.25 3.86 -0.65 0.22 115.15 117.65 1pba h HIS 27 Ca 0.01 0.09 0.12 0.00 -1.16 0.00 0.00 60.37 59.42 1pba h HIS 27 Cb 0.53 0.51 -0.13 0.00 1.06 0.00 0.00 27.41 29.38 1pba h HIS 27 CO 0.09 -0.40 -0.46 -1.91 0.86 0.00 0.00 177.93 176.11 1pba n GLU 28 N -5.51 -0.31 0.30 2.45 4.07 -1.01 0.96 120.64 121.59 1pba n GLU 28 Ca 0.11 1.43 -0.15 0.00 -0.06 0.00 0.00 57.16 58.50 1pba n GLU 28 Cb 0.42 -2.12 -0.07 0.00 -0.06 0.00 0.00 31.44 29.61 1pba n GLU 28 CO 0.00 0.00 0.00 1.25 -0.06 0.00 0.00 177.13 178.32 1pba h LEU 29 N 0.00 -0.67 -2.28 4.31 7.12 -0.74 -3.07 115.31 119.98 1pba h LEU 29 Ca 0.24 -0.03 0.00 0.00 0.13 0.00 0.00 57.88 58.22 1pba h LEU 29 Cb 0.48 0.17 0.00 0.00 -0.53 0.00 0.00 40.66 40.78 1pba h LEU 29 CO -0.91 -0.31 0.00 0.00 -0.13 0.00 0.00 178.44 177.09 1pba h ALA 30 N -0.89 1.00 -0.49 1.25 0.00 -0.52 0.85 119.26 120.46 1pba h ALA 30 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1pba h ALA 30 Cb 0.66 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1pba h ALA 30 CO 0.13 0.00 0.00 0.43 0.00 0.00 0.00 179.25 179.81 1pba n SER 31 N -2.81 5.08 0.21 0.00 7.64 0.27 -4.39 113.62 119.62 1pba n SER 31 Ca -0.02 -2.90 0.00 0.00 1.01 0.00 0.00 58.87 56.96 1pba n SER 31 Cb 0.09 -0.63 0.00 0.00 -1.01 0.00 0.00 64.21 62.66 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 0.34 0.00 -2.98 0.44 -1.04 -0.66 -4.95 114.28 105.43 1pba n THR 32 Ca 0.26 0.00 -0.40 0.00 -2.04 0.00 0.00 64.05 61.86 1pba n THR 32 Cb 1.07 -0.19 -0.00 0.00 -1.82 0.00 0.00 70.33 69.39 1pba n THR 32 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1pba n ARG 33 N -3.48 4.41 -0.75 -2.82 1.74 0.20 -5.02 116.66 110.95 1pba n ARG 33 Ca 0.00 -4.60 -0.25 0.00 -0.77 0.00 0.00 57.85 52.22 1pba n ARG 33 Cb 0.00 -2.46 -0.01 0.00 -1.02 0.00 0.00 32.46 28.96 1pba n ARG 33 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1pba n GLN 34 N 0.94 0.00 -3.56 5.56 10.64 -1.24 -4.53 117.38 125.19 1pba n GLN 34 Ca 0.31 0.00 -0.16 0.00 -1.83 0.00 0.00 57.00 55.32 1pba n GLN 34 Cb 0.33 -0.55 -0.05 0.00 -0.86 0.00 0.00 30.24 29.11 1pba n GLN 34 CO 0.00 0.00 0.00 -0.89 -1.83 0.00 0.00 177.06 174.34 1pba n ILE 35 N -0.14 0.00 -3.51 -0.39 5.41 -1.26 -5.01 119.36 114.46 1pba n ILE 35 Ca 0.09 -1.57 -0.20 0.00 1.00 0.00 0.00 62.75 62.07 1pba n ILE 35 Cb 0.16 0.62 -0.02 0.00 -0.71 0.00 0.00 39.64 39.68 1pba n ILE 35 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1pba s ASP 36 N -2.62 5.31 -0.08 4.38 2.15 -1.20 -5.07 116.67 119.54 1pba s ASP 36 Ca 0.16 -0.57 -0.09 0.00 0.43 0.00 0.00 52.55 52.49 1pba s ASP 36 Cb 0.01 -0.75 0.02 0.00 -0.30 0.00 0.00 42.92 41.90 1pba s ASP 36 CO 0.12 -0.58 0.23 -0.36 -0.17 0.00 0.00 175.17 174.41 1pba s PHE 37 N -2.38 -0.23 0.04 -5.34 0.08 -1.26 -4.00 117.98 104.88 1pba s PHE 37 Ca 0.47 0.56 -0.01 0.00 0.12 0.00 0.00 56.93 58.08 1pba s PHE 37 Cb -0.06 0.08 -0.00 0.00 -0.57 0.00 0.00 43.02 42.47 1pba s PHE 37 CO 0.29 -0.15 -0.02 1.87 -0.10 0.00 0.00 175.22 177.11 1pba n TRP 38 N 2.75 0.00 -4.26 0.36 -0.00 0.47 -4.95 117.44 111.82 1pba n TRP 38 Ca -0.14 0.00 -0.20 0.00 -0.00 0.00 0.00 57.50 57.16 1pba n TRP 38 Cb 0.58 -0.04 -0.12 0.00 -0.00 0.00 0.00 31.31 31.73 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 -2.04 1.07 -0.04 5.87 1.02 0.46 -4.57 119.74 121.51 1pba s LYS 39 Ca -0.02 -1.21 -0.01 0.00 0.02 0.00 0.00 55.97 54.75 1pba s LYS 39 Cb 0.01 -1.10 -0.00 0.00 -0.52 0.00 0.00 37.83 36.21 1pba s LYS 39 CO 0.02 0.23 0.05 -1.00 -0.92 0.00 0.00 175.35 173.74 1pba h PRO 40 N 3.71 -0.02 0.00 -1.68 0.14 -1.86 0.27 132.00 132.56 1pba h PRO 40 Ca -0.42 0.00 0.00 0.00 0.14 0.00 0.00 66.00 65.72 1pba h PRO 40 Cb 1.19 0.01 0.00 0.00 0.14 0.00 0.00 31.00 32.34 1pba h PRO 40 CO 0.46 -0.02 0.00 -3.47 0.14 0.00 0.00 178.00 175.12 1pba n ASP 41 N -3.26 0.00 -1.43 1.44 2.03 -1.26 -5.08 116.55 108.99 1pba n ASP 41 Ca -0.00 0.00 -0.01 0.00 0.52 0.00 0.00 54.79 55.30 1pba n ASP 41 Cb 0.01 0.00 -0.00 0.00 -0.72 0.00 0.00 41.12 40.41 1pba n ASP 41 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 1pba n SER 42 N -2.48 0.67 -1.51 1.67 3.41 -1.26 -4.87 113.62 109.25 1pba n SER 42 Ca 0.00 -1.09 -0.09 0.00 -0.26 0.00 0.00 58.87 57.43 1pba n SER 42 Cb 0.00 0.05 0.21 0.00 -0.26 0.00 0.00 64.21 64.20 1pba n SER 42 CO 0.00 0.00 0.00 0.55 -0.16 0.00 0.00 175.04 175.43 1pba n VAL 43 N -0.03 2.75 -0.01 -3.33 3.14 -1.26 -4.41 118.33 115.17 1pba n VAL 43 Ca -0.00 -2.39 -0.03 0.00 -2.96 0.00 0.00 64.34 58.97 1pba n VAL 43 Cb 0.02 -0.36 -0.01 0.00 -1.06 0.00 0.00 33.84 32.43 1pba n VAL 43 CO 0.00 0.00 0.00 0.41 -6.46 0.00 0.00 176.83 170.78 1pba n THR 44 N -1.03 0.15 -1.42 1.55 -1.04 -1.26 -4.73 114.28 106.50 1pba n THR 44 Ca 0.41 -0.04 -0.25 0.00 -2.04 0.00 0.00 64.05 62.13 1pba n THR 44 Cb 1.23 -1.26 -0.08 0.00 -1.82 0.00 0.00 70.33 68.41 1pba n THR 44 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1pba n GLN 45 N -2.96 2.44 -4.43 -2.82 10.64 -1.26 -4.87 117.38 114.13 1pba n GLN 45 Ca -0.05 -2.14 -0.25 0.00 -1.83 0.00 0.00 57.00 52.74 1pba n GLN 45 Cb 0.54 -2.15 -0.10 0.00 -0.86 0.00 0.00 30.24 27.67 1pba n GLN 45 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.06 175.65 1pba s ILE 46 N -1.52 2.61 0.31 -0.39 1.01 -1.26 -4.94 121.20 117.02 1pba s ILE 46 Ca 0.60 -2.24 0.04 0.00 0.00 0.00 0.00 60.65 59.06 1pba s ILE 46 Cb 0.36 -2.35 -0.03 0.00 0.01 0.00 0.00 42.46 40.45 1pba s ILE 46 CO -0.17 -0.33 0.20 -1.59 0.00 0.00 0.00 174.94 173.05 1pba s LYS 47 N -3.33 1.64 0.61 2.79 -2.85 -1.26 -5.12 119.74 112.22 1pba s LYS 47 Ca 0.28 -1.94 -0.12 0.00 -1.00 0.00 0.00 55.97 53.19 1pba s LYS 47 Cb -0.06 0.06 -0.10 0.00 -2.06 0.00 0.00 37.83 35.67 1pba s LYS 47 CO 0.15 -0.52 -0.59 -2.30 0.10 0.00 0.00 175.35 172.18 1pba n PRO 48 N -0.59 0.00 -3.87 1.78 -0.02 -1.26 -3.40 135.00 127.63 1pba n PRO 48 Ca 0.03 0.00 -0.26 0.00 -2.02 0.00 0.00 63.50 61.25 1pba n PRO 48 Cb 0.64 -0.61 -0.00 0.00 -0.02 0.00 0.00 33.50 33.51 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 -1.65 -0.77 -4.57 6.00 8.25 -0.15 -4.88 115.22 117.45 1pba n HIS 49 Ca -0.01 0.08 -0.27 0.00 -0.26 0.00 0.00 57.72 57.26 1pba n HIS 49 Cb 0.37 -1.59 -0.08 0.00 1.12 0.00 0.00 29.99 29.81 1pba n HIS 49 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 1pba s SER 50 N -4.09 3.09 0.01 0.41 0.01 -0.66 -4.91 113.70 107.56 1pba s SER 50 Ca 0.24 -1.66 -0.06 0.00 1.31 0.00 0.00 55.95 55.78 1pba s SER 50 Cb -0.13 0.48 -0.00 0.00 0.21 0.00 0.00 66.02 66.58 1pba s SER 50 CO 0.57 -0.90 0.11 -0.89 0.41 0.00 0.00 173.24 172.54 1pba s THR 51 N -3.13 0.09 0.09 1.44 2.01 -1.26 0.80 115.64 115.68 1pba s THR 51 Ca 0.20 -0.72 0.05 0.00 0.31 0.00 0.00 61.69 61.53 1pba s THR 51 Cb 0.03 -0.41 -0.03 0.00 0.01 0.00 0.00 72.50 72.10 1pba s THR 51 CO 0.12 -0.39 -0.12 -0.69 -0.69 0.00 0.00 174.62 172.84 1pba s VAL 52 N -1.39 1.07 -0.25 3.82 1.01 -0.03 -4.44 120.40 120.20 1pba s VAL 52 Ca -0.15 -1.53 0.01 0.00 0.00 0.00 0.00 61.98 60.30 1pba s VAL 52 Cb -0.08 -1.28 0.07 0.00 0.00 0.00 0.00 36.38 35.09 1pba s VAL 52 CO 0.01 -0.41 -0.02 -0.62 0.00 0.00 0.00 175.10 174.05 1pba s ASP 53 N -2.20 3.86 0.34 3.32 -1.08 0.96 -2.76 116.67 119.11 1pba s ASP 53 Ca 0.03 -1.26 -0.06 0.00 -0.52 0.00 0.00 52.55 50.75 1pba s ASP 53 Cb -0.06 -1.13 0.01 0.00 -1.46 0.00 0.00 42.92 40.28 1pba s ASP 53 CO 0.02 -0.27 0.53 0.72 0.52 0.00 0.00 175.17 176.69 1pba s PHE 54 N 1.42 0.85 0.34 -5.34 -0.71 -1.03 -0.40 117.98 113.11 1pba s PHE 54 Ca -0.03 -1.17 0.08 0.00 -1.04 0.00 0.00 56.93 54.78 1pba s PHE 54 Cb -0.19 0.10 -0.07 0.00 -1.21 0.00 0.00 43.02 41.66 1pba s PHE 54 CO -0.08 -1.20 -0.07 -0.98 -1.34 0.00 0.00 175.22 171.55 1pba s ARG 55 N -2.99 1.77 -0.40 1.99 1.70 -1.26 -1.35 118.95 118.41 1pba s ARG 55 Ca 0.27 -1.93 0.07 0.00 -0.47 0.00 0.00 55.73 53.67 1pba s ARG 55 Cb -0.01 -1.54 0.43 0.00 -0.57 0.00 0.00 34.95 33.26 1pba s ARG 55 CO 0.18 0.08 1.10 0.28 -1.08 0.00 0.00 175.30 175.86 1pba n VAL 56 N -0.77 2.23 -0.75 4.99 0.31 -0.73 -3.25 118.33 120.37 1pba n VAL 56 Ca -0.05 -4.61 0.00 0.00 -0.01 0.00 0.00 64.34 59.67 1pba n VAL 56 Cb 0.64 -1.01 0.00 0.00 -0.91 0.00 0.00 33.84 32.56 1pba n VAL 56 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 1pba n LYS 57 N -0.47 0.00 0.00 5.55 5.02 -1.26 -4.50 118.16 122.50 1pba n LYS 57 Ca 0.36 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.65 1pba n LYS 57 Cb 0.72 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.73 1pba n LYS 57 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1pba n ALA 58 N 3.63 2.70 0.00 7.82 0.00 -1.26 -3.89 120.51 129.50 1pba n ALA 58 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1pba n ALA 58 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 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 -2.30 0.00 -3.01 0.00 4.71 -1.26 -1.27 120.64 117.50 1pba n GLU 59 Ca 0.00 0.00 -0.19 0.00 -0.01 0.00 0.00 57.16 56.96 1pba n GLU 59 Cb 0.00 0.00 -0.02 0.00 -1.01 0.00 0.00 31.44 30.41 1pba n GLU 59 CO 0.00 0.00 0.00 -0.25 0.09 0.00 0.00 177.13 176.97 1pba n ASP 60 N -0.87 1.99 -0.13 1.62 9.92 -1.26 -3.87 116.55 123.95 1pba n ASP 60 Ca 0.00 -3.16 -0.06 0.00 -0.53 0.00 0.00 54.79 51.03 1pba n ASP 60 Cb 0.00 -0.58 -0.00 0.00 -0.64 0.00 0.00 41.12 39.90 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 1.84 0.28 0.00 0.53 2.04 -1.41 -3.10 117.51 117.68 1pba h ILE 61 Ca 0.09 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.95 1pba h ILE 61 Cb 0.89 0.28 0.00 0.00 -0.74 0.00 0.00 36.82 37.25 1pba h ILE 61 CO 0.59 0.00 0.00 -0.11 0.00 0.00 0.00 178.15 178.63 1pba n LEU 62 N -5.41 0.00 -0.31 1.44 7.94 -1.26 0.11 117.00 119.51 1pba n LEU 62 Ca 0.02 0.29 0.28 0.00 -1.11 0.00 0.00 56.01 55.50 1pba n LEU 62 Cb 0.33 -0.14 0.53 0.00 0.53 0.00 0.00 43.42 44.66 1pba n LEU 62 CO 0.08 -0.14 0.98 0.00 -1.11 0.00 0.00 177.39 177.19 1pba n ALA 63 N -2.21 0.92 0.01 1.96 0.00 -1.17 0.14 120.51 120.16 1pba n ALA 63 Ca 0.00 0.98 -0.18 0.00 0.00 0.00 0.00 53.44 54.24 1pba n ALA 63 Cb 0.00 -0.95 -0.09 0.00 0.00 0.00 0.00 19.45 18.41 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 1.32 0.04 0.00 2.07 0.69 0.21 116.25 120.58 1pba h VAL 64 Ca 0.78 -2.08 -0.00 0.00 0.82 0.00 0.00 66.70 66.22 1pba h VAL 64 Cb 2.03 2.29 0.00 0.00 -1.52 0.00 0.00 31.29 34.09 1pba h VAL 64 CO -0.76 0.64 -0.02 -0.33 0.02 0.00 0.00 177.57 177.12 1pba h GLU 65 N 0.29 -0.05 -0.29 1.57 5.08 0.24 -0.29 114.58 121.14 1pba h GLU 65 Ca -0.09 0.00 0.06 0.00 -1.00 0.00 0.00 59.36 58.34 1pba h GLU 65 Cb 1.46 0.01 -0.06 0.00 0.50 0.00 0.00 28.75 30.67 1pba h GLU 65 CO 0.16 0.00 -0.09 -0.44 -1.00 0.00 0.00 179.01 177.65 1pba h ASP 66 N -0.08 -0.32 -1.01 1.42 3.32 0.22 0.45 116.42 120.41 1pba h ASP 66 Ca -0.00 0.09 0.24 0.00 0.02 0.00 0.00 57.03 57.38 1pba h ASP 66 Cb 0.07 0.20 -0.12 0.00 0.22 0.00 0.00 39.33 39.71 1pba h ASP 66 CO 0.01 -0.12 0.61 0.15 -1.72 0.00 0.00 179.24 178.17 1pba h PHE 67 N -0.03 0.95 0.00 4.55 3.57 0.09 0.51 116.94 126.58 1pba h PHE 67 Ca 0.14 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.68 1pba h PHE 67 Cb 0.24 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 38.71 1pba h PHE 67 CO -0.29 0.09 0.00 1.28 -2.23 0.00 0.00 178.31 177.15 1pba n LEU 68 N -4.81 0.25 -0.38 0.59 4.77 0.14 -2.89 117.00 114.66 1pba n LEU 68 Ca 0.26 0.71 -0.09 0.00 -0.03 0.00 0.00 56.01 56.87 1pba n LEU 68 Cb 0.75 -0.36 -0.07 0.00 -2.33 0.00 0.00 43.42 41.40 1pba n LEU 68 CO 0.19 -0.36 0.45 -0.62 -1.33 0.00 0.00 177.39 175.71 1pba n GLU 69 N -1.59 -0.37 -0.32 3.23 4.71 -0.09 0.35 120.64 126.56 1pba n GLU 69 Ca 0.00 1.37 0.19 0.00 -0.01 0.00 0.00 57.16 58.71 1pba n GLU 69 Cb 0.00 -2.02 0.38 0.00 -1.01 0.00 0.00 31.44 28.79 1pba n GLU 69 CO 0.00 0.00 0.00 1.96 0.09 0.00 0.00 177.13 179.18 1pba h GLN 70 N 0.00 0.10 -0.37 3.49 7.50 -0.11 0.25 115.11 125.98 1pba h GLN 70 Ca 0.17 -0.01 -0.24 0.00 0.50 0.00 0.00 58.65 59.08 1pba h GLN 70 Cb 0.40 -0.02 -0.16 0.00 0.05 0.00 0.00 27.48 27.75 1pba h GLN 70 CO -0.86 0.07 -0.31 0.09 -1.50 0.00 0.00 178.83 176.32 1pba n ASN 71 N -5.30 3.05 -1.91 1.46 3.02 0.16 -5.00 115.26 110.73 1pba n ASN 71 Ca 0.27 -3.82 0.00 0.00 -0.03 0.00 0.00 54.58 51.00 1pba n ASN 71 Cb 0.89 -0.56 0.00 0.00 -0.61 0.00 0.00 39.78 39.49 1pba n ASN 71 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1pba n GLU 72 N -1.03 -0.17 -0.17 3.52 1.02 0.14 -4.67 120.64 119.28 1pba n GLU 72 Ca 0.33 -0.08 -0.03 0.00 -0.02 0.00 0.00 57.16 57.36 1pba n GLU 72 Cb 0.90 0.15 0.03 0.00 -0.02 0.00 0.00 31.44 32.50 1pba n GLU 72 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1pba n LEU 73 N -0.41 3.19 -0.56 -4.62 4.77 -1.17 -4.97 117.00 113.23 1pba n LEU 73 Ca 0.00 -1.62 0.05 0.00 -0.03 0.00 0.00 56.01 54.41 1pba n LEU 73 Cb 0.00 -0.55 -0.02 0.00 -2.33 0.00 0.00 43.42 40.53 1pba n LEU 73 CO 0.00 0.53 -0.10 0.00 -1.33 0.00 0.00 177.39 176.49 1pba n GLN 74 N 0.23 -0.83 0.00 3.23 1.13 -1.26 -4.14 117.38 115.74 1pba n GLN 74 Ca 0.08 0.58 0.00 0.00 -1.94 0.00 0.00 57.00 55.72 1pba n GLN 74 Cb 0.62 -1.16 0.00 0.00 0.11 0.00 0.00 30.24 29.81 1pba n GLN 74 CO 0.00 0.00 0.00 2.48 -1.44 0.00 0.00 177.06 178.10 1pba n TYR 75 N -2.01 0.00 -3.92 1.08 0.18 -1.26 -4.34 117.16 106.89 1pba n TYR 75 Ca -0.00 0.00 -0.31 0.00 1.88 0.00 0.00 57.90 59.47 1pba n TYR 75 Cb 0.55 0.00 -0.13 0.00 -0.38 0.00 0.00 39.34 39.38 1pba n TYR 75 CO 0.00 0.00 0.00 -1.21 -2.08 0.00 0.00 176.86 173.57 1pba s GLU 76 N -1.72 2.08 0.56 -3.48 2.02 0.48 -4.90 118.70 113.75 1pba s GLU 76 Ca 0.00 -2.64 -0.05 0.00 0.02 0.00 0.00 54.97 52.30 1pba s GLU 76 Cb 0.00 -3.38 0.00 0.00 0.10 0.00 0.00 34.13 30.85 1pba s GLU 76 CO 0.00 -1.12 0.86 0.08 0.02 0.00 0.00 175.26 175.10 1pba s VAL 77 N -0.30 3.80 -0.53 2.63 1.01 -1.26 -4.24 120.40 121.52 1pba s VAL 77 Ca 0.17 -0.04 0.07 0.00 0.00 0.00 0.00 61.98 62.19 1pba s VAL 77 Cb -0.25 -3.49 0.31 0.00 0.00 0.00 0.00 36.38 32.95 1pba s VAL 77 CO -0.01 -0.49 0.80 0.18 0.00 0.00 0.00 175.10 175.58 1pba n LEU 78 N -2.50 3.01 -3.89 3.92 4.77 -1.26 -4.99 117.00 116.06 1pba n LEU 78 Ca 0.04 -5.36 -0.42 0.00 -0.03 0.00 0.00 56.01 50.23 1pba n LEU 78 Cb 0.57 -0.17 0.00 0.00 -2.33 0.00 0.00 43.42 41.49 1pba n LEU 78 CO 0.52 2.23 2.12 -0.38 -1.33 0.00 0.00 177.39 180.56 1pba n ILE 79 N 0.35 4.07 -4.39 -0.08 2.08 -1.26 -4.87 119.36 115.27 1pba n ILE 79 Ca 0.28 -4.02 -0.20 0.00 0.56 0.00 0.00 62.75 59.38 1pba n ILE 79 Cb 0.47 -2.44 -0.06 0.00 -0.75 0.00 0.00 39.64 36.87 1pba n ILE 79 CO 0.00 0.00 0.00 0.59 0.56 0.00 0.00 176.55 177.70 1pba n ASN 80 N 4.78 1.15 0.00 4.38 4.13 -1.26 -5.32 115.26 123.11 1pba n ASN 80 Ca 0.43 -2.68 0.00 0.00 1.68 0.00 0.00 54.58 54.01 1pba n ASN 80 Cb 0.38 0.80 0.00 0.00 -1.54 0.00 0.00 39.78 39.42 1pba n ASN 80 CO 0.00 0.00 0.00 -0.46 0.28 0.00 0.00 177.26 177.08