#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pba s HIS 2 N 0.00 2.91 0.15 -1.40 5.04 -1.26 -4.90 115.29 115.83 1pba s HIS 2 Ca 0.00 -0.16 -0.34 0.00 -1.54 0.00 0.00 55.06 53.02 1pba s HIS 2 Cb 0.00 -1.31 -0.15 0.00 0.04 0.00 0.00 32.58 31.17 1pba s HIS 2 CO 0.00 0.57 1.45 0.43 -2.34 0.00 0.00 174.74 174.85 1pba n SER 3 N -1.01 2.48 0.00 9.88 7.64 -1.26 -0.59 113.62 130.76 1pba n SER 3 Ca -0.07 1.11 0.00 0.00 1.01 0.00 0.00 58.87 60.91 1pba n SER 3 Cb 0.58 -1.34 0.00 0.00 -1.01 0.00 0.00 64.21 62.44 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 2.86 2.76 3.51 0.23 0.00 -1.26 -5.01 105.19 108.28 1pba n GLY 4 Ca 0.16 -0.10 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 1pba n GLY 4 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1pba s GLU 5 N 0.00 3.29 -0.01 1.61 2.12 0.24 -4.92 118.70 121.03 1pba s GLU 5 Ca 0.00 -0.56 -0.05 0.00 0.36 0.00 0.00 54.97 54.72 1pba s GLU 5 Cb 0.00 -3.91 -0.02 0.00 0.26 0.00 0.00 34.13 30.46 1pba s GLU 5 CO 0.00 -0.77 -0.09 -2.39 -0.54 0.00 0.00 175.26 171.46 1pba n HIS 6 N 5.65 0.00 -1.92 5.30 1.44 -1.26 -3.49 115.22 120.93 1pba n HIS 6 Ca -0.07 0.00 -0.36 0.00 -2.01 0.00 0.00 57.72 55.28 1pba n HIS 6 Cb 0.48 -0.13 0.00 0.00 0.12 0.00 0.00 29.99 30.46 1pba n HIS 6 CO 0.00 0.00 0.00 1.19 -2.81 0.00 0.00 176.34 174.72 1pba n PHE 7 N -3.39 2.47 -4.16 -1.40 3.72 -1.26 -4.75 117.46 108.69 1pba n PHE 7 Ca -0.04 -2.31 -0.16 0.00 -0.05 0.00 0.00 57.45 54.89 1pba n PHE 7 Cb 0.14 -1.33 -0.06 0.00 -0.94 0.00 0.00 39.48 37.29 1pba n PHE 7 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 176.76 175.50 1pba s GLU 8 N -3.03 1.83 0.00 -1.08 0.41 -1.26 -5.01 118.70 110.55 1pba s GLU 8 Ca 0.52 -1.84 0.00 0.00 -0.41 0.00 0.00 54.97 53.24 1pba s GLU 8 Cb 0.35 0.40 0.00 0.00 -1.78 0.00 0.00 34.13 33.09 1pba s GLU 8 CO -0.27 -0.73 0.00 0.41 -0.49 0.00 0.00 175.26 174.18 1pba n GLY 9 N -0.57 2.89 2.93 -1.39 0.00 -1.26 -4.38 105.19 103.40 1pba n GLY 9 Ca 0.03 -0.35 -0.42 0.00 0.00 0.00 0.00 46.02 45.28 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 0.00 2.92 -2.79 1.61 -0.58 -1.26 -3.74 120.64 116.79 1pba n GLU 10 Ca 0.00 -2.75 -0.20 0.00 -0.42 0.00 0.00 57.16 53.79 1pba n GLU 10 Cb 0.00 -3.34 0.04 0.00 -0.57 0.00 0.00 31.44 27.57 1pba n GLU 10 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 1pba s LYS 11 N 3.46 2.49 0.19 3.49 2.47 -1.17 -5.00 119.74 125.66 1pba s LYS 11 Ca 0.49 -1.07 0.08 0.00 -1.56 0.00 0.00 55.97 53.91 1pba s LYS 11 Cb 0.12 -2.57 -0.04 0.00 -1.46 0.00 0.00 37.83 33.87 1pba s LYS 11 CO -0.05 -0.69 -0.05 0.08 0.16 0.00 0.00 175.35 174.81 1pba s VAL 12 N -2.67 3.45 0.14 4.02 1.01 -1.26 -2.51 120.40 122.57 1pba s VAL 12 Ca 0.58 -1.58 0.01 0.00 0.00 0.00 0.00 61.98 60.99 1pba s VAL 12 Cb -0.09 -2.73 -0.04 0.00 0.00 0.00 0.00 36.38 33.51 1pba s VAL 12 CO 0.38 -0.14 0.01 0.12 0.00 0.00 0.00 175.10 175.47 1pba s PHE 13 N -1.78 0.97 0.02 5.22 5.36 -0.56 -4.69 117.98 122.53 1pba s PHE 13 Ca 0.27 -1.09 -0.10 0.00 -0.96 0.00 0.00 56.93 55.05 1pba s PHE 13 Cb -0.09 -0.56 0.01 0.00 -0.34 0.00 0.00 43.02 42.04 1pba s PHE 13 CO 0.17 -0.33 0.21 0.50 -1.46 0.00 0.00 175.22 174.32 1pba s ARG 14 N -3.95 0.66 0.04 10.12 3.52 -0.96 -2.28 118.95 126.11 1pba s ARG 14 Ca 0.21 -0.50 0.02 0.00 -0.13 0.00 0.00 55.73 55.33 1pba s ARG 14 Cb 0.07 0.28 -0.03 0.00 -1.56 0.00 0.00 34.95 33.71 1pba s ARG 14 CO 0.01 -0.19 -0.07 0.54 -0.81 0.00 0.00 175.30 174.78 1pba s VAL 15 N -2.12 0.51 0.47 7.11 0.11 -1.13 -0.71 120.40 124.63 1pba s VAL 15 Ca -0.08 -1.14 0.08 0.00 -2.93 0.00 0.00 61.98 57.90 1pba s VAL 15 Cb -0.03 -0.68 0.02 0.00 -1.53 0.00 0.00 36.38 34.17 1pba s VAL 15 CO -0.01 -0.44 0.56 0.20 -3.33 0.00 0.00 175.10 172.08 1pba s ASN 16 N -1.71 5.25 -0.44 3.54 0.02 0.31 -3.18 114.94 118.74 1pba s ASN 16 Ca -0.09 -0.70 0.04 0.00 -1.02 0.00 0.00 52.86 51.09 1pba s ASN 16 Cb -0.09 -0.28 0.17 0.00 0.02 0.00 0.00 41.25 41.07 1pba s ASN 16 CO -0.00 -0.92 0.35 -0.69 0.02 0.00 0.00 177.10 175.86 1pba s VAL 17 N -2.51 0.63 0.28 1.60 1.01 -1.26 -4.78 120.40 115.37 1pba s VAL 17 Ca 0.53 -2.79 0.01 0.00 0.00 0.00 0.00 61.98 59.72 1pba s VAL 17 Cb -0.06 -1.44 0.28 0.00 0.00 0.00 0.00 36.38 35.15 1pba s VAL 17 CO 0.32 -1.20 1.68 -0.33 0.00 0.00 0.00 175.10 175.58 1pba h GLU 18 N 5.68 0.31 0.00 2.72 4.39 -1.94 0.84 114.58 126.59 1pba h GLU 18 Ca 0.24 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.92 1pba h GLU 18 Cb 0.89 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.47 1pba h GLU 18 CO 0.41 0.21 0.00 -0.40 -1.16 0.00 0.00 179.01 178.06 1pba n ASP 19 N -5.11 0.00 -0.58 1.42 5.68 -1.26 -2.92 116.55 113.78 1pba n ASP 19 Ca 0.20 -0.43 0.46 0.00 -0.50 0.00 0.00 54.79 54.52 1pba n ASP 19 Cb 0.60 0.00 0.76 0.00 -1.14 0.00 0.00 41.12 41.34 1pba n ASP 19 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 1pba h GLU 20 N 0.00 0.02 -0.39 0.11 3.07 -1.91 0.21 114.58 115.69 1pba h GLU 20 Ca 0.00 -0.00 0.08 0.00 -0.50 0.00 0.00 59.36 58.94 1pba h GLU 20 Cb 0.00 -0.00 -0.09 0.00 -0.84 0.00 0.00 28.75 27.82 1pba h GLU 20 CO 0.00 0.01 -0.32 -0.97 -1.40 0.00 0.00 179.01 176.33 1pba h ASN 21 N 0.02 -1.06 -0.28 1.42 -1.24 -1.96 0.58 115.58 113.06 1pba h ASN 21 Ca 0.88 0.19 -0.09 0.00 0.71 0.00 0.00 56.30 57.99 1pba h ASN 21 Cb 3.24 0.50 -0.01 0.00 0.73 0.00 0.00 38.32 42.78 1pba h ASN 21 CO -0.19 -0.32 -0.16 0.44 -1.29 0.00 0.00 177.43 175.91 1pba h ASP 22 N -0.25 0.64 -0.95 1.15 5.19 -0.95 -1.57 116.42 119.68 1pba h ASP 22 Ca 0.17 -0.42 0.04 0.00 -0.62 0.00 0.00 57.03 56.19 1pba h ASP 22 Cb 0.53 -0.18 -0.05 0.00 0.18 0.00 0.00 39.33 39.81 1pba h ASP 22 CO -0.53 0.92 0.63 0.40 -3.12 0.00 0.00 179.24 177.54 1pba h ILE 23 N 0.35 1.17 -0.41 0.35 2.04 -0.79 0.34 117.51 120.56 1pba h ILE 23 Ca 0.06 -0.41 -0.05 0.00 1.00 0.00 0.00 64.86 65.46 1pba h ILE 23 Cb 0.69 -0.14 -0.02 0.00 -0.74 0.00 0.00 36.82 36.61 1pba h ILE 23 CO 0.05 0.22 0.08 0.28 0.00 0.00 0.00 178.15 178.77 1pba h SER 24 N 1.20 0.65 0.67 1.72 0.02 0.40 0.53 113.55 118.74 1pba h SER 24 Ca 0.38 -0.25 -0.03 0.00 -0.84 0.00 0.00 61.79 61.04 1pba h SER 24 Cb 0.01 -0.17 0.01 0.00 0.14 0.00 0.00 62.40 62.38 1pba h SER 24 CO -0.12 0.73 -0.32 -0.33 -1.14 0.00 0.00 176.83 175.66 1pba h GLU 25 N 0.54 -0.87 -0.78 3.45 4.39 -0.22 -3.05 114.58 118.04 1pba h GLU 25 Ca 0.13 0.06 0.18 0.00 0.34 0.00 0.00 59.36 60.06 1pba h GLU 25 Cb 0.35 0.20 -0.12 0.00 -0.10 0.00 0.00 28.75 29.09 1pba h GLU 25 CO 0.01 -0.58 0.23 1.25 -1.16 0.00 0.00 179.01 178.75 1pba h LEU 26 N -1.00 0.08 -0.98 1.33 7.12 -0.37 -1.94 115.31 119.54 1pba h LEU 26 Ca -0.09 0.15 0.09 0.00 0.13 0.00 0.00 57.88 58.16 1pba h LEU 26 Cb 0.69 0.19 -0.12 0.00 -0.53 0.00 0.00 40.66 40.89 1pba h LEU 26 CO 0.15 -0.03 -0.58 1.41 -0.13 0.00 0.00 178.44 179.26 1pba n HIS 27 N -5.14 -0.43 -0.34 1.25 8.25 0.17 0.73 115.22 119.71 1pba n HIS 27 Ca 0.16 1.23 0.23 0.00 -0.26 0.00 0.00 57.72 59.08 1pba n HIS 27 Cb 0.51 -0.58 0.48 0.00 1.12 0.00 0.00 29.99 31.52 1pba n HIS 27 CO 0.00 0.00 0.00 1.49 0.64 0.00 0.00 176.34 178.47 1pba h GLU 28 N 0.00 0.40 -0.99 -0.41 4.57 -1.28 0.34 114.58 117.22 1pba h GLU 28 Ca 0.16 -0.02 -0.53 0.00 -1.18 0.00 0.00 59.36 57.78 1pba h GLU 28 Cb 0.40 -0.09 -0.30 0.00 -0.16 0.00 0.00 28.75 28.60 1pba h GLU 28 CO -0.92 0.27 0.66 -0.11 -1.18 0.00 0.00 179.01 177.73 1pba n LEU 29 N -4.79 6.79 -0.01 1.64 7.94 0.22 -4.05 117.00 124.75 1pba n LEU 29 Ca 0.28 -3.67 0.04 0.00 -1.11 0.00 0.00 56.01 51.55 1pba n LEU 29 Cb 0.91 -0.85 -0.07 0.00 0.53 0.00 0.00 43.42 43.93 1pba n LEU 29 CO 0.19 1.09 -0.63 0.00 -1.11 0.00 0.00 177.39 176.94 1pba n ALA 30 N -1.13 2.31 -0.12 1.96 0.00 0.12 -4.36 120.51 119.29 1pba n ALA 30 Ca 0.60 -0.26 -0.21 0.00 0.00 0.00 0.00 53.44 53.57 1pba n ALA 30 Cb 1.58 -0.30 -0.07 0.00 0.00 0.00 0.00 19.45 20.66 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 -1.88 1.95 -2.69 0.00 7.64 -1.24 -4.41 113.62 112.98 1pba n SER 31 Ca -0.03 0.35 -0.29 0.00 1.01 0.00 0.00 58.87 59.90 1pba n SER 31 Cb 0.30 -0.80 -0.05 0.00 -1.01 0.00 0.00 64.21 62.65 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 -4.34 3.73 -2.05 0.44 -1.04 -1.26 -4.94 114.28 104.82 1pba n THR 32 Ca -0.38 -3.25 -0.37 0.00 -2.04 0.00 0.00 64.05 58.02 1pba n THR 32 Cb 0.73 -1.70 0.02 0.00 -1.82 0.00 0.00 70.33 67.56 1pba n THR 32 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 1pba s ARG 33 N -1.55 3.24 0.00 -2.82 0.52 -1.26 -4.87 118.95 112.22 1pba s ARG 33 Ca 0.58 1.89 0.00 0.00 -0.52 0.00 0.00 55.73 57.68 1pba s ARG 33 Cb 0.34 -2.13 0.00 0.00 0.52 0.00 0.00 34.95 33.68 1pba s ARG 33 CO -0.19 -1.01 0.51 1.04 0.02 0.00 0.00 175.30 175.67 1pba n GLN 34 N -1.16 -0.07 -4.07 3.54 1.13 -1.26 -5.03 117.38 110.47 1pba n GLN 34 Ca 0.11 -0.59 -0.09 0.00 -1.94 0.00 0.00 57.00 54.49 1pba n GLN 34 Cb 0.48 -0.89 -0.10 0.00 0.11 0.00 0.00 30.24 29.84 1pba n GLN 34 CO 0.00 0.00 0.00 0.96 -1.44 0.00 0.00 177.06 176.58 1pba s ILE 35 N -0.18 0.28 0.34 5.09 -4.36 -1.26 -4.96 121.20 116.15 1pba s ILE 35 Ca 0.00 -1.49 0.08 0.00 -0.26 0.00 0.00 60.65 58.99 1pba s ILE 35 Cb 0.00 -1.07 -0.04 0.00 1.25 0.00 0.00 42.46 42.59 1pba s ILE 35 CO 0.00 -0.77 0.14 -0.62 0.24 0.00 0.00 174.94 173.92 1pba s ASP 36 N -2.37 4.67 0.24 4.36 -1.08 -1.19 -4.94 116.67 116.37 1pba s ASP 36 Ca -0.01 -0.77 0.10 0.00 -0.52 0.00 0.00 52.55 51.35 1pba s ASP 36 Cb 0.00 -0.73 -0.04 0.00 -1.46 0.00 0.00 42.92 40.69 1pba s ASP 36 CO -0.06 -0.29 -0.06 -0.36 0.52 0.00 0.00 175.17 174.93 1pba s PHE 37 N -2.42 2.62 -0.01 -5.34 0.40 -1.26 -0.20 117.98 111.77 1pba s PHE 37 Ca 0.37 -0.24 -0.01 0.00 -0.60 0.00 0.00 56.93 56.46 1pba s PHE 37 Cb -0.03 -1.19 -0.01 0.00 0.51 0.00 0.00 43.02 42.31 1pba s PHE 37 CO 0.22 0.61 -0.03 0.91 0.70 0.00 0.00 175.22 177.63 1pba n TRP 38 N -0.60 0.00 -3.77 0.36 8.01 0.41 -4.83 117.44 117.03 1pba n TRP 38 Ca -0.07 0.00 -0.14 0.00 -1.31 0.00 0.00 57.50 55.98 1pba n TRP 38 Cb 0.58 -0.07 -0.15 0.00 -2.01 0.00 0.00 31.31 29.66 1pba n TRP 38 CO 0.00 0.00 0.00 -1.59 -1.01 0.00 0.00 177.69 175.09 1pba s LYS 39 N -2.04 0.03 1.20 -0.99 -2.85 -1.12 -3.95 119.74 110.02 1pba s LYS 39 Ca -0.03 0.26 -0.17 0.00 -1.00 0.00 0.00 55.97 55.03 1pba s LYS 39 Cb 0.01 -0.18 0.23 0.00 -2.06 0.00 0.00 37.83 35.83 1pba s LYS 39 CO 0.04 -0.15 0.55 -2.30 0.10 0.00 0.00 175.35 173.59 1pba n PRO 40 N 4.06 -2.63 -0.07 1.78 -0.02 -1.26 -0.79 135.00 136.07 1pba n PRO 40 Ca -0.25 -0.76 -0.18 0.00 -2.02 0.00 0.00 63.50 60.29 1pba n PRO 40 Cb 0.52 -1.88 -0.13 0.00 -0.02 0.00 0.00 33.50 31.99 1pba n PRO 40 CO 0.00 0.00 0.00 0.38 1.98 0.00 0.00 175.50 177.86 1pba h ASP 41 N -2.67 0.05 -3.48 2.55 2.03 -1.88 -3.45 116.42 109.56 1pba h ASP 41 Ca -0.53 -0.81 -0.62 0.00 -0.73 0.00 0.00 57.03 54.35 1pba h ASP 41 Cb 1.29 -0.02 -0.16 0.00 -0.83 0.00 0.00 39.33 39.62 1pba h ASP 41 CO 0.38 1.24 -0.53 -0.44 -1.03 0.00 0.00 179.24 178.86 1pba s SER 42 N -6.54 5.87 0.34 4.15 0.01 -1.26 -4.72 113.70 111.55 1pba s SER 42 Ca -0.22 0.08 0.15 0.00 1.31 0.00 0.00 55.95 57.26 1pba s SER 42 Cb 0.01 -2.04 1.12 0.00 0.21 0.00 0.00 66.02 65.32 1pba s SER 42 CO 0.67 0.10 1.63 1.62 0.41 0.00 0.00 173.24 177.66 1pba h VAL 43 N 5.00 0.19 0.00 3.43 3.04 -1.93 -2.24 116.25 123.74 1pba h VAL 43 Ca -0.38 -0.07 0.00 0.00 -1.01 0.00 0.00 66.70 65.24 1pba h VAL 43 Cb 1.17 -0.02 0.00 0.00 -2.01 0.00 0.00 31.29 30.43 1pba h VAL 43 CO 0.67 0.04 0.00 0.35 -1.01 0.00 0.00 177.57 177.62 1pba n THR 44 N -5.16 0.02 0.00 3.17 -2.24 -1.26 -1.57 114.28 107.24 1pba n THR 44 Ca 0.32 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.10 1pba n THR 44 Cb 1.05 -0.14 0.00 0.00 -2.10 0.00 0.00 70.33 69.14 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 0.48 2.83 -1.56 -0.78 6.02 -0.84 -5.06 117.38 118.47 1pba n GLN 45 Ca 0.00 0.00 -0.41 0.00 -0.01 0.00 0.00 57.00 56.58 1pba n GLN 45 Cb 0.04 -0.89 0.02 0.00 1.02 0.00 0.00 30.24 30.43 1pba n GLN 45 CO 0.00 0.00 0.00 -0.89 -1.01 0.00 0.00 177.06 175.16 1pba n ILE 46 N -1.59 2.43 -4.59 5.09 -0.00 -0.61 -5.01 119.36 115.08 1pba n ILE 46 Ca 0.00 -0.50 -0.27 0.00 -0.00 0.00 0.00 62.75 61.98 1pba n ILE 46 Cb 0.33 -0.95 -0.09 0.00 -0.00 0.00 0.00 39.64 38.93 1pba n ILE 46 CO 0.00 0.00 0.00 -0.54 -0.00 0.00 0.00 176.55 176.01 1pba s LYS 47 N -2.01 1.94 0.79 0.38 -0.14 -1.26 -5.04 119.74 114.41 1pba s LYS 47 Ca 0.66 -2.16 -0.15 0.00 -1.36 0.00 0.00 55.97 52.95 1pba s LYS 47 Cb -0.54 -1.15 -0.02 0.00 -1.68 0.00 0.00 37.83 34.45 1pba s LYS 47 CO 0.55 -0.29 0.50 -2.30 -0.76 0.00 0.00 175.35 173.06 1pba n PRO 48 N -0.97 0.13 -3.67 -1.68 -0.02 -1.26 -3.73 135.00 123.81 1pba n PRO 48 Ca -0.09 0.09 -0.05 0.00 -2.02 0.00 0.00 63.50 61.44 1pba n PRO 48 Cb 0.66 -1.85 0.00 0.00 -0.02 0.00 0.00 33.50 32.29 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 -2.75 -0.13 0.02 6.00 1.44 0.29 -4.74 115.22 115.35 1pba n HIS 49 Ca 0.09 0.01 -0.01 0.00 -2.01 0.00 0.00 57.72 55.80 1pba n HIS 49 Cb 0.51 -0.27 -0.00 0.00 0.12 0.00 0.00 29.99 30.34 1pba n HIS 49 CO 0.00 0.00 0.00 -1.13 -2.81 0.00 0.00 176.34 172.40 1pba n SER 50 N 0.57 0.93 0.00 4.39 3.41 -1.24 -5.05 113.62 116.63 1pba n SER 50 Ca -0.01 0.13 0.00 0.00 -0.26 0.00 0.00 58.87 58.72 1pba n SER 50 Cb 0.06 -0.32 0.00 0.00 -0.26 0.00 0.00 64.21 63.68 1pba n SER 50 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 1pba n THR 51 N -3.36 0.00 -3.75 6.66 -1.04 -1.26 -5.03 114.28 106.50 1pba n THR 51 Ca -0.02 0.00 -0.12 0.00 -2.04 0.00 0.00 64.05 61.87 1pba n THR 51 Cb 0.06 0.00 -0.12 0.00 -1.82 0.00 0.00 70.33 68.45 1pba n THR 51 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1pba s VAL 52 N -2.67 -0.02 -0.15 12.58 1.01 -1.19 -4.48 120.40 125.48 1pba s VAL 52 Ca 0.00 0.08 0.00 0.00 0.00 0.00 0.00 61.98 62.07 1pba s VAL 52 Cb 0.00 -0.39 0.02 0.00 0.00 0.00 0.00 36.38 36.01 1pba s VAL 52 CO 0.00 0.03 -0.14 -1.81 0.00 0.00 0.00 175.10 173.19 1pba s ASP 53 N 0.81 2.76 0.41 3.32 1.11 0.03 -2.83 116.67 122.29 1pba s ASP 53 Ca -0.06 -0.53 0.07 0.00 0.18 0.00 0.00 52.55 52.21 1pba s ASP 53 Cb -0.07 -1.18 -0.08 0.00 1.07 0.00 0.00 42.92 42.66 1pba s ASP 53 CO -0.05 -0.07 0.03 0.72 1.18 0.00 0.00 175.17 176.98 1pba s PHE 54 N 1.48 2.53 -0.10 4.23 -0.12 -0.97 -0.44 117.98 124.59 1pba s PHE 54 Ca 0.04 -0.65 -0.01 0.00 -0.05 0.00 0.00 56.93 56.26 1pba s PHE 54 Cb -0.13 -1.78 -0.03 0.00 -0.63 0.00 0.00 43.02 40.44 1pba s PHE 54 CO -0.10 0.42 -0.05 0.50 -0.05 0.00 0.00 175.22 175.93 1pba s ARG 55 N -3.73 3.07 0.42 1.99 3.00 0.72 -1.50 118.95 122.92 1pba s ARG 55 Ca 0.36 -0.52 0.03 0.00 -1.00 0.00 0.00 55.73 54.60 1pba s ARG 55 Cb 0.09 -2.71 -0.02 0.00 0.00 0.00 0.00 34.95 32.30 1pba s ARG 55 CO 0.19 0.53 0.11 0.14 0.00 0.00 0.00 175.30 176.27 1pba s VAL 56 N -0.45 0.70 -1.32 7.11 -7.23 -1.04 -3.17 120.40 115.01 1pba s VAL 56 Ca 0.07 -2.00 0.11 0.00 -1.81 0.00 0.00 61.98 58.34 1pba s VAL 56 Cb -0.12 -2.34 0.09 0.00 0.56 0.00 0.00 36.38 34.57 1pba s VAL 56 CO 0.02 0.00 0.84 1.17 -0.31 0.00 0.00 175.10 176.82 1pba n LYS 57 N -0.96 0.50 0.00 4.82 0.00 -1.26 -3.05 118.16 118.22 1pba n LYS 57 Ca -0.08 -1.14 0.00 0.00 0.00 0.00 0.00 58.31 57.09 1pba n LYS 57 Cb 0.65 -1.20 0.00 0.00 0.00 0.00 0.00 35.03 34.48 1pba n LYS 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1pba n ALA 58 N 0.60 0.00 1.21 3.14 0.00 -1.25 -4.36 120.51 119.84 1pba n ALA 58 Ca 0.06 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.60 1pba n ALA 58 Cb 0.27 0.00 0.57 0.00 0.00 0.00 0.00 19.45 20.29 1pba n ALA 58 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1pba n GLU 59 N 0.00 0.60 -0.13 0.00 0.28 -1.26 -2.18 120.64 117.95 1pba n GLU 59 Ca 0.00 0.00 -0.26 0.00 -0.16 0.00 0.00 57.16 56.74 1pba n GLU 59 Cb 0.00 -1.50 -0.11 0.00 1.43 0.00 0.00 31.44 31.26 1pba n GLU 59 CO 0.00 0.00 0.00 -0.40 -0.16 0.00 0.00 177.13 176.57 1pba n ASP 60 N -1.01 1.96 -0.08 -1.84 5.75 -1.26 -4.55 116.55 115.53 1pba n ASP 60 Ca 0.14 0.22 0.04 0.00 -0.01 0.00 0.00 54.79 55.19 1pba n ASP 60 Cb 0.07 -0.72 0.08 0.00 -1.03 0.00 0.00 41.12 39.52 1pba n ASP 60 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1pba n ILE 61 N -3.98 -0.09 -0.28 2.12 0.13 -0.93 -0.79 119.36 115.54 1pba n ILE 61 Ca -0.50 0.48 0.13 0.00 -1.10 0.00 0.00 62.75 61.75 1pba n ILE 61 Cb 0.91 -0.72 0.25 0.00 -0.84 0.00 0.00 39.64 39.24 1pba n ILE 61 CO 0.00 0.00 0.00 0.18 2.80 0.00 0.00 176.55 179.53 1pba n LEU 62 N -3.90 -0.08 -2.06 9.51 4.32 -1.26 0.17 117.00 123.69 1pba n LEU 62 Ca 0.06 1.40 -0.24 0.00 -0.02 0.00 0.00 56.01 57.22 1pba n LEU 62 Cb 0.20 -0.52 0.09 0.00 -1.62 0.00 0.00 43.42 41.58 1pba n LEU 62 CO -0.01 -1.43 1.26 0.00 -1.22 0.00 0.00 177.39 175.99 1pba n ALA 63 N -3.21 5.45 0.03 -1.18 0.00 0.03 -3.12 120.51 118.50 1pba n ALA 63 Ca 0.20 -2.50 0.00 0.00 0.00 0.00 0.00 53.44 51.14 1pba n ALA 63 Cb 0.65 -1.50 0.00 0.00 0.00 0.00 0.00 19.45 18.60 1pba n ALA 63 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1pba n VAL 64 N -0.52 0.04 -0.24 0.00 0.31 0.44 -4.69 118.33 113.67 1pba n VAL 64 Ca 0.48 0.01 0.04 0.00 -0.01 0.00 0.00 64.34 64.86 1pba n VAL 64 Cb 0.93 -0.64 0.16 0.00 -0.91 0.00 0.00 33.84 33.39 1pba n VAL 64 CO 0.00 0.00 0.00 -0.08 -1.32 0.00 0.00 176.83 175.43 1pba h GLU 65 N 0.00 0.26 -0.05 5.55 4.57 -0.25 -1.68 114.58 122.97 1pba h GLU 65 Ca 0.00 -0.02 0.01 0.00 -1.18 0.00 0.00 59.36 58.17 1pba h GLU 65 Cb 0.10 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.62 1pba h GLU 65 CO 0.00 0.17 -0.07 0.22 -1.18 0.00 0.00 179.01 178.14 1pba h ASP 66 N 0.26 -0.25 -0.97 1.04 1.82 -1.74 1.00 116.42 117.59 1pba h ASP 66 Ca 0.39 0.03 0.32 0.00 -0.39 0.00 0.00 57.03 57.38 1pba h ASP 66 Cb 0.64 0.10 -0.17 0.00 0.68 0.00 0.00 39.33 40.58 1pba h ASP 66 CO -0.48 -0.05 0.32 0.15 -1.61 0.00 0.00 179.24 177.56 1pba h PHE 67 N -0.05 0.47 0.00 0.28 3.57 -1.62 0.59 116.94 120.18 1pba h PHE 67 Ca 0.01 0.05 -0.16 0.00 3.53 0.00 0.00 57.97 61.40 1pba h PHE 67 Cb 0.08 -0.05 -0.02 0.00 2.79 0.00 0.00 35.95 38.75 1pba h PHE 67 CO -0.61 -0.36 -0.75 -0.07 -2.23 0.00 0.00 178.31 174.29 1pba h LEU 68 N 0.10 0.00 0.28 0.59 3.38 -0.27 -3.34 115.31 116.05 1pba h LEU 68 Ca 0.69 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.64 1pba h LEU 68 Cb 1.59 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.34 1pba h LEU 68 CO -0.76 0.75 -0.13 -0.33 0.09 0.00 0.00 178.44 178.05 1pba h GLU 69 N 0.00 -0.36 -0.94 1.13 5.08 0.66 0.12 114.58 120.26 1pba h GLU 69 Ca -0.01 0.02 0.26 0.00 -1.00 0.00 0.00 59.36 58.63 1pba h GLU 69 Cb 1.51 0.08 -0.18 0.00 0.50 0.00 0.00 28.75 30.66 1pba h GLU 69 CO 0.10 -0.24 0.01 0.00 -1.00 0.00 0.00 179.01 177.88 1pba n GLN 70 N -3.11 -0.08 -1.36 2.33 10.64 -0.91 -0.09 117.38 124.81 1pba n GLN 70 Ca -0.05 1.41 -0.17 0.00 -1.83 0.00 0.00 57.00 56.36 1pba n GLN 70 Cb 0.15 -2.24 0.11 0.00 -0.86 0.00 0.00 30.24 27.40 1pba n GLN 70 CO 0.00 0.00 0.00 0.09 -1.83 0.00 0.00 177.06 175.32 1pba n ASN 71 N -5.40 4.32 -3.00 2.61 3.02 -1.23 -4.98 115.26 110.60 1pba n ASN 71 Ca 0.22 -3.78 0.00 0.00 -0.03 0.00 0.00 54.58 50.98 1pba n ASN 71 Cb 0.72 -0.59 0.00 0.00 -0.61 0.00 0.00 39.78 39.30 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 -0.93 -0.59 -1.74 3.52 4.07 0.87 -4.69 120.64 121.15 1pba n GLU 72 Ca 0.42 -0.29 -0.40 0.00 -0.06 0.00 0.00 57.16 56.83 1pba n GLU 72 Cb 0.93 0.53 -0.01 0.00 -0.06 0.00 0.00 31.44 32.83 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 -0.70 7.93 0.00 4.31 4.77 0.20 -4.91 117.00 128.60 1pba n LEU 73 Ca 0.00 -4.53 0.00 0.00 -0.03 0.00 0.00 56.01 51.45 1pba n LEU 73 Cb 0.00 -1.50 0.00 0.00 -2.33 0.00 0.00 43.42 39.59 1pba n LEU 73 CO 0.00 1.81 0.00 0.00 -1.33 0.00 0.00 177.39 177.87 1pba n GLN 74 N 3.48 0.00 -4.55 3.23 1.13 -1.26 -4.05 117.38 115.37 1pba n GLN 74 Ca 0.64 0.00 -0.26 0.00 -1.94 0.00 0.00 57.00 55.44 1pba n GLN 74 Cb 0.28 0.00 -0.09 0.00 0.11 0.00 0.00 30.24 30.54 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 0.00 1.97 0.02 1.08 1.13 -1.26 0.11 117.35 120.40 1pba s TYR 75 Ca 0.00 -1.02 0.01 0.00 -1.41 0.00 0.00 57.07 54.65 1pba s TYR 75 Cb 0.00 -1.37 -0.01 0.00 -1.10 0.00 0.00 41.96 39.48 1pba s TYR 75 CO 0.00 0.01 -0.04 -1.21 -2.51 0.00 0.00 175.55 171.81 1pba s GLU 76 N -3.81 0.29 0.00 -3.49 2.02 0.11 -4.93 118.70 108.89 1pba s GLU 76 Ca 0.27 -0.41 0.23 0.00 0.02 0.00 0.00 54.97 55.08 1pba s GLU 76 Cb 0.06 -0.09 0.07 0.00 0.10 0.00 0.00 34.13 34.26 1pba s GLU 76 CO 0.13 0.01 1.14 0.28 0.02 0.00 0.00 175.26 176.84 1pba n VAL 77 N 2.19 0.00 0.00 2.63 0.31 -1.26 -2.25 118.33 119.94 1pba n VAL 77 Ca -0.19 -0.36 0.00 0.00 -0.01 0.00 0.00 64.34 63.79 1pba n VAL 77 Cb 0.57 1.35 0.00 0.00 -0.91 0.00 0.00 33.84 34.84 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 0.49 0.00 -3.99 7.52 4.32 -1.26 -4.24 117.00 119.84 1pba n LEU 78 Ca 0.11 0.00 -0.32 0.00 -0.02 0.00 0.00 56.01 55.78 1pba n LEU 78 Cb 0.51 0.00 -0.11 0.00 -1.62 0.00 0.00 43.42 42.20 1pba n LEU 78 CO 0.23 0.00 0.01 -0.63 -1.22 0.00 0.00 177.39 175.78 1pba s ILE 79 N 0.00 3.26 -0.74 -0.08 1.01 -1.26 -4.95 121.20 118.45 1pba s ILE 79 Ca 0.00 -3.67 0.04 0.00 0.00 0.00 0.00 60.65 57.01 1pba s ILE 79 Cb 0.00 -3.14 0.26 0.00 0.01 0.00 0.00 42.46 39.59 1pba s ILE 79 CO 0.00 -0.94 0.89 -3.20 0.00 0.00 0.00 174.94 171.69 1pba n ASN 80 N 2.66 4.29 0.00 3.58 5.15 -1.26 -5.08 115.26 124.60 1pba n ASN 80 Ca 0.14 -3.43 0.00 0.00 -0.60 0.00 0.00 54.58 50.69 1pba n ASN 80 Cb 0.35 -0.80 0.00 0.00 -0.53 0.00 0.00 39.78 38.80 1pba n ASN 80 CO 0.00 0.00 0.00 -0.46 1.40 0.00 0.00 177.26 178.20