#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 -0.72 0.09 1.57 -0.00 -1.26 -5.06 115.22 109.85 1pba n HIS 2 Ca 0.00 0.13 0.00 0.00 -0.00 0.00 0.00 57.72 57.85 1pba n HIS 2 Cb 0.00 0.45 0.00 0.00 -0.00 0.00 0.00 29.99 30.44 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 -2.88 -0.87 -3.05 0.26 7.64 -1.26 -5.04 113.62 108.42 1pba n SER 3 Ca 0.00 0.33 -0.17 0.00 1.01 0.00 0.00 58.87 60.03 1pba n SER 3 Cb 0.06 0.97 -0.02 0.00 -1.01 0.00 0.00 64.21 64.21 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 0.38 2.30 2.72 0.23 0.00 -1.26 -4.96 105.19 104.61 1pba n GLY 4 Ca 0.00 -1.10 -0.39 0.00 0.00 0.00 0.00 46.02 44.53 1pba n GLY 4 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1pba n GLU 5 N 0.95 4.10 -2.44 1.61 4.71 -1.26 -4.90 120.64 123.41 1pba n GLU 5 Ca 0.18 -3.94 -0.04 0.00 -0.01 0.00 0.00 57.16 53.35 1pba n GLU 5 Cb 0.61 -2.38 -0.01 0.00 -1.01 0.00 0.00 31.44 28.65 1pba n GLU 5 CO 0.00 0.00 0.00 0.72 0.09 0.00 0.00 177.13 177.94 1pba n HIS 6 N -0.02 -0.12 -3.65 -0.32 8.25 -1.26 -4.81 115.22 113.28 1pba n HIS 6 Ca 0.51 -0.54 -0.29 0.00 -0.26 0.00 0.00 57.72 57.14 1pba n HIS 6 Cb 0.27 0.05 -0.13 0.00 1.12 0.00 0.00 29.99 31.30 1pba n HIS 6 CO 0.00 0.00 0.00 0.12 0.64 0.00 0.00 176.34 177.10 1pba s PHE 7 N -2.19 1.75 0.02 4.41 2.19 -1.26 -4.91 117.98 117.99 1pba s PHE 7 Ca 0.07 -2.31 0.08 0.00 0.33 0.00 0.00 56.93 55.10 1pba s PHE 7 Cb 0.00 -1.67 -0.23 0.00 -1.31 0.00 0.00 43.02 39.82 1pba s PHE 7 CO 0.05 -0.78 0.91 1.05 1.83 0.00 0.00 175.22 178.28 1pba h GLU 8 N 6.64 0.04 0.00 10.12 4.11 -1.98 -3.48 114.58 130.03 1pba h GLU 8 Ca 0.03 -0.07 0.00 0.00 0.07 0.00 0.00 59.36 59.39 1pba h GLU 8 Cb 0.93 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.20 1pba h GLU 8 CO 0.44 0.78 0.00 0.41 0.07 0.00 0.00 179.01 180.72 1pba n GLY 9 N 1.50 2.18 3.05 1.06 0.00 -1.26 -4.89 105.19 106.84 1pba n GLY 9 Ca -0.11 -0.45 -0.09 0.00 0.00 0.00 0.00 46.02 45.37 1pba n GLY 9 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1pba s GLU 10 N 0.00 0.46 0.26 1.61 2.02 -1.26 -4.33 118.70 117.46 1pba s GLU 10 Ca 0.00 -0.70 0.04 0.00 0.02 0.00 0.00 54.97 54.33 1pba s GLU 10 Cb 0.00 0.17 -0.02 0.00 0.10 0.00 0.00 34.13 34.39 1pba s GLU 10 CO 0.00 -0.10 0.26 1.17 0.02 0.00 0.00 175.26 176.62 1pba n LYS 11 N 1.14 0.38 -4.85 1.61 4.81 -0.46 -4.99 118.16 115.80 1pba n LYS 11 Ca -0.21 -2.49 -0.30 0.00 -0.87 0.00 0.00 58.31 54.44 1pba n LYS 11 Cb 0.57 2.12 -0.15 0.00 0.02 0.00 0.00 35.03 37.60 1pba n LYS 11 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1pba s VAL 12 N -2.97 2.14 0.08 3.15 1.01 -1.26 -0.67 120.40 121.89 1pba s VAL 12 Ca 0.29 -1.42 0.03 0.00 0.00 0.00 0.00 61.98 60.88 1pba s VAL 12 Cb 0.01 -1.84 -0.03 0.00 0.00 0.00 0.00 36.38 34.52 1pba s VAL 12 CO 0.21 0.34 -0.10 0.12 0.00 0.00 0.00 175.10 175.66 1pba s PHE 13 N -0.83 0.99 0.01 5.22 2.19 0.88 -4.80 117.98 121.63 1pba s PHE 13 Ca 0.12 -0.61 0.07 0.00 0.33 0.00 0.00 56.93 56.84 1pba s PHE 13 Cb -0.10 -0.55 -0.02 0.00 -1.31 0.00 0.00 43.02 41.04 1pba s PHE 13 CO 0.02 -0.02 -0.21 1.03 1.83 0.00 0.00 175.22 177.87 1pba s ARG 14 N -2.43 1.62 0.21 10.12 0.52 -0.78 0.50 118.95 128.70 1pba s ARG 14 Ca 0.01 -0.83 0.07 0.00 -0.52 0.00 0.00 55.73 54.46 1pba s ARG 14 Cb -0.05 -1.63 -0.05 0.00 0.52 0.00 0.00 34.95 33.74 1pba s ARG 14 CO 0.00 0.44 -0.11 0.08 0.02 0.00 0.00 175.30 175.72 1pba s VAL 15 N -0.61 1.60 0.32 3.52 1.01 -0.33 -0.27 120.40 125.64 1pba s VAL 15 Ca 0.08 -2.17 0.09 0.00 0.00 0.00 0.00 61.98 59.99 1pba s VAL 15 Cb -0.08 -2.11 -0.05 0.00 0.00 0.00 0.00 36.38 34.14 1pba s VAL 15 CO 0.00 -0.55 -0.01 0.21 0.00 0.00 0.00 175.10 174.76 1pba s ASN 16 N -3.32 4.19 -0.12 3.32 3.84 0.25 -1.59 114.94 121.51 1pba s ASN 16 Ca 0.23 -0.93 -0.02 0.00 0.21 0.00 0.00 52.86 52.35 1pba s ASN 16 Cb 0.01 -0.56 0.04 0.00 -0.55 0.00 0.00 41.25 40.19 1pba s ASN 16 CO 0.07 -0.17 0.01 -0.69 -2.79 0.00 0.00 177.10 173.53 1pba s VAL 17 N -2.48 0.46 -0.17 -5.21 1.01 0.09 -4.61 120.40 109.49 1pba s VAL 17 Ca 0.34 -0.14 -0.05 0.00 0.00 0.00 0.00 61.98 62.13 1pba s VAL 17 Cb -0.02 -0.74 -0.23 0.00 0.00 0.00 0.00 36.38 35.40 1pba s VAL 17 CO 0.19 0.09 0.18 1.21 0.00 0.00 0.00 175.10 176.77 1pba n GLU 18 N 5.10 0.72 0.00 2.72 2.13 -1.26 0.11 120.64 130.17 1pba n GLU 18 Ca -0.08 0.24 0.00 0.00 0.66 0.00 0.00 57.16 57.98 1pba n GLU 18 Cb 0.49 -1.65 0.00 0.00 0.27 0.00 0.00 31.44 30.55 1pba n GLU 18 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 1pba n ASP 19 N -3.45 0.00 -0.25 4.31 -0.08 -1.26 -1.63 116.55 114.19 1pba n ASP 19 Ca -0.36 0.00 -0.09 0.00 -1.51 0.00 0.00 54.79 52.83 1pba n ASP 19 Cb 1.02 0.00 -0.05 0.00 2.34 0.00 0.00 41.12 44.43 1pba n ASP 19 CO 0.00 0.00 0.00 -0.08 0.12 0.00 0.00 177.20 177.24 1pba h GLU 20 N 0.00 -0.18 -0.60 -0.67 4.22 -1.97 -1.54 114.58 113.84 1pba h GLU 20 Ca 0.00 0.01 0.05 0.00 0.08 0.00 0.00 59.36 59.51 1pba h GLU 20 Cb 0.00 0.04 -0.07 0.00 0.50 0.00 0.00 28.75 29.22 1pba h GLU 20 CO 0.00 -0.12 -0.35 -1.71 -2.18 0.00 0.00 179.01 174.65 1pba n ASN 21 N -5.38 -0.63 -0.16 1.04 4.05 -1.26 0.57 115.26 113.48 1pba n ASN 21 Ca 0.02 1.34 -0.02 0.00 0.45 0.00 0.00 54.58 56.36 1pba n ASN 21 Cb 0.34 -0.27 0.06 0.00 1.23 0.00 0.00 39.78 41.14 1pba n ASN 21 CO 0.00 0.00 0.00 0.44 -3.05 0.00 0.00 177.26 174.65 1pba h ASP 22 N 0.00 0.01 0.73 1.20 5.19 -1.79 -1.38 116.42 120.37 1pba h ASP 22 Ca 0.10 0.09 -0.03 0.00 -0.62 0.00 0.00 57.03 56.56 1pba h ASP 22 Cb 0.24 0.12 -0.01 0.00 0.18 0.00 0.00 39.33 39.86 1pba h ASP 22 CO -0.56 0.03 -0.50 0.40 -3.12 0.00 0.00 179.24 175.50 1pba h ILE 23 N 0.24 0.00 -0.96 0.35 2.04 0.10 0.67 117.51 119.95 1pba h ILE 23 Ca 0.25 0.00 0.17 0.00 1.00 0.00 0.00 64.86 66.28 1pba h ILE 23 Cb 0.33 0.00 -0.17 0.00 -0.74 0.00 0.00 36.82 36.24 1pba h ILE 23 CO -0.32 0.00 -0.31 -1.20 0.00 0.00 0.00 178.15 176.32 1pba n SER 24 N -5.57 -0.49 0.05 1.72 7.64 0.19 0.55 113.62 117.72 1pba n SER 24 Ca -0.14 1.67 -0.02 0.00 1.01 0.00 0.00 58.87 61.39 1pba n SER 24 Cb 0.49 -0.44 -0.01 0.00 -1.01 0.00 0.00 64.21 63.24 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 -0.13 -1.40 1.43 5.08 -0.84 0.20 114.58 118.92 1pba h GLU 25 Ca 0.40 0.01 0.47 0.00 -1.00 0.00 0.00 59.36 59.23 1pba h GLU 25 Cb 0.64 0.03 -0.13 0.00 0.50 0.00 0.00 28.75 29.79 1pba h GLU 25 CO -0.98 -0.09 0.91 1.25 -1.00 0.00 0.00 179.01 179.11 1pba h LEU 26 N -0.17 0.20 0.51 1.33 5.85 0.87 0.26 115.31 124.17 1pba h LEU 26 Ca -0.01 0.14 -0.02 0.00 0.84 0.00 0.00 57.88 58.82 1pba h LEU 26 Cb 0.10 0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.27 1pba h LEU 26 CO 0.02 -0.21 -0.24 0.45 -0.34 0.00 0.00 178.44 178.12 1pba h HIS 27 N 0.04 -0.63 -0.33 1.25 3.86 0.25 -3.26 115.15 116.32 1pba h HIS 27 Ca 0.86 -0.01 0.03 0.00 -1.16 0.00 0.00 60.37 60.09 1pba h HIS 27 Cb 2.81 0.21 -0.04 0.00 1.06 0.00 0.00 27.41 31.44 1pba h HIS 27 CO -0.01 -0.39 -0.18 -1.91 0.86 0.00 0.00 177.93 176.30 1pba n GLU 28 N -4.61 -0.13 -0.29 2.45 4.07 0.88 -0.14 120.64 122.87 1pba n GLU 28 Ca -0.08 0.50 -0.12 0.00 -0.06 0.00 0.00 57.16 57.40 1pba n GLU 28 Cb 0.27 -0.74 -0.10 0.00 -0.06 0.00 0.00 31.44 30.81 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 -2.01 -0.56 4.31 5.85 -1.50 -2.18 115.31 119.22 1pba h LEU 29 Ca 0.07 0.29 0.15 0.00 0.84 0.00 0.00 57.88 59.23 1pba h LEU 29 Cb 0.15 0.86 -0.10 0.00 0.37 0.00 0.00 40.66 41.94 1pba h LEU 29 CO -0.31 -0.30 0.01 0.00 -0.34 0.00 0.00 178.44 177.49 1pba n ALA 30 N -3.17 0.28 -0.33 1.25 0.00 0.80 0.73 120.51 120.07 1pba n ALA 30 Ca -0.00 0.60 0.03 0.00 0.00 0.00 0.00 53.44 54.06 1pba n ALA 30 Cb 0.29 -0.44 0.10 0.00 0.00 0.00 0.00 19.45 19.41 1pba n ALA 30 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 1pba h SER 31 N 0.00 -0.98 -0.53 0.00 0.02 -1.51 0.34 113.55 110.89 1pba h SER 31 Ca 0.34 0.28 0.00 0.00 -0.84 0.00 0.00 61.79 61.57 1pba h SER 31 Cb 0.70 0.60 0.00 0.00 0.14 0.00 0.00 62.40 63.84 1pba h SER 31 CO -0.52 -0.30 0.00 0.35 -1.14 0.00 0.00 176.83 175.22 1pba n THR 32 N -5.56 2.57 0.00 -2.27 -2.24 0.22 -4.98 114.28 102.02 1pba n THR 32 Ca 0.13 -1.47 0.00 0.00 -2.27 0.00 0.00 64.05 60.44 1pba n THR 32 Cb 0.44 -0.22 0.00 0.00 -2.10 0.00 0.00 70.33 68.45 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 0.47 0.00 0.00 -0.78 0.63 0.12 -4.67 116.66 112.43 1pba n ARG 33 Ca 0.26 0.00 0.14 0.00 -0.92 0.00 0.00 57.85 57.33 1pba n ARG 33 Cb 1.11 0.00 0.62 0.00 0.45 0.00 0.00 32.46 34.63 1pba n ARG 33 CO 0.00 0.00 0.00 1.04 -2.51 0.00 0.00 177.63 176.16 1pba n GLN 34 N 0.00 0.05 -4.07 -0.14 6.02 -1.26 -4.84 117.38 113.14 1pba n GLN 34 Ca 0.00 0.02 -0.24 0.00 -0.01 0.00 0.00 57.00 56.77 1pba n GLN 34 Cb 0.00 -1.50 -0.06 0.00 1.02 0.00 0.00 30.24 29.70 1pba n GLN 34 CO 0.00 0.00 0.00 0.44 -1.01 0.00 0.00 177.06 176.49 1pba n ILE 35 N -1.48 0.00 -4.30 5.09 -6.64 -1.26 -4.80 119.36 105.97 1pba n ILE 35 Ca 0.08 -1.94 -0.16 0.00 -1.77 0.00 0.00 62.75 58.95 1pba n ILE 35 Cb 0.32 0.53 -0.10 0.00 -1.44 0.00 0.00 39.64 38.95 1pba n ILE 35 CO 0.00 0.00 0.00 -1.81 -1.77 0.00 0.00 176.55 172.97 1pba s ASP 36 N -3.16 2.20 0.31 7.28 1.11 -1.17 -5.02 116.67 118.21 1pba s ASP 36 Ca 0.08 -1.02 0.08 0.00 0.18 0.00 0.00 52.55 51.87 1pba s ASP 36 Cb 0.00 -0.07 -0.04 0.00 1.07 0.00 0.00 42.92 43.88 1pba s ASP 36 CO 0.06 -0.26 0.12 -0.36 1.18 0.00 0.00 175.17 175.91 1pba s PHE 37 N -3.15 2.77 0.00 4.23 0.08 -1.26 -0.84 117.98 119.81 1pba s PHE 37 Ca 0.20 -0.29 0.00 0.00 0.12 0.00 0.00 56.93 56.96 1pba s PHE 37 Cb 0.01 -1.49 0.00 0.00 -0.57 0.00 0.00 43.02 40.97 1pba s PHE 37 CO 0.04 0.43 0.00 1.87 -0.10 0.00 0.00 175.22 177.46 1pba n TRP 38 N -1.10 0.00 -3.64 0.36 -0.00 0.24 -4.72 117.44 108.58 1pba n TRP 38 Ca -0.05 0.00 -0.19 0.00 -0.00 0.00 0.00 57.50 57.26 1pba n TRP 38 Cb 0.60 0.26 -0.16 0.00 -0.00 0.00 0.00 31.31 32.01 1pba n TRP 38 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 177.69 177.90 1pba s LYS 39 N -1.98 0.03 0.00 5.87 2.20 -1.11 -4.42 119.74 120.32 1pba s LYS 39 Ca 0.00 0.38 0.00 0.00 -0.36 0.00 0.00 55.97 55.99 1pba s LYS 39 Cb 0.00 -0.66 0.00 0.00 -1.51 0.00 0.00 37.83 35.66 1pba s LYS 39 CO 0.00 -0.41 0.00 -2.30 -0.36 0.00 0.00 175.35 172.28 1pba n PRO 40 N 5.31 2.70 -0.09 4.03 -0.02 -1.26 0.15 135.00 145.81 1pba n PRO 40 Ca -0.05 0.00 -0.18 0.00 -2.02 0.00 0.00 63.50 61.25 1pba n PRO 40 Cb 0.50 0.00 -0.07 0.00 -0.02 0.00 0.00 33.50 33.91 1pba n PRO 40 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 1pba n ASP 41 N 0.00 1.46 -5.00 2.55 5.75 -1.26 -4.86 116.55 115.19 1pba n ASP 41 Ca 0.00 0.18 -0.18 0.00 -0.01 0.00 0.00 54.79 54.78 1pba n ASP 41 Cb 0.00 -0.49 0.02 0.00 -1.03 0.00 0.00 41.12 39.61 1pba n ASP 41 CO 0.00 0.00 0.00 -0.44 -0.11 0.00 0.00 177.20 176.65 1pba s SER 42 N -6.49 5.60 -0.01 -1.12 0.01 -1.26 -4.68 113.70 105.75 1pba s SER 42 Ca -0.25 -0.30 0.22 0.00 1.31 0.00 0.00 55.95 56.93 1pba s SER 42 Cb 0.09 -0.76 -0.26 0.00 0.21 0.00 0.00 66.02 65.29 1pba s SER 42 CO 0.33 -0.82 0.66 0.55 0.41 0.00 0.00 173.24 174.37 1pba n VAL 43 N -1.95 0.04 0.32 3.43 3.14 -1.26 -4.08 118.33 117.97 1pba n VAL 43 Ca 0.07 -0.34 0.12 0.00 -2.96 0.00 0.00 64.34 61.23 1pba n VAL 43 Cb 0.59 0.28 0.10 0.00 -1.06 0.00 0.00 33.84 33.75 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 0.00 -2.08 1.55 1.35 -1.98 -3.35 112.91 108.40 1pba h THR 44 Ca 0.00 -0.79 -0.76 0.00 -0.55 0.00 0.00 66.41 64.31 1pba h THR 44 Cb 0.84 1.40 -0.29 0.00 -1.73 0.00 0.00 68.15 68.37 1pba h THR 44 CO 0.00 0.00 0.85 0.00 -0.25 0.00 0.00 175.52 176.12 1pba n GLN 45 N -2.50 3.86 -4.24 4.72 1.13 -1.26 -4.91 117.38 114.17 1pba n GLN 45 Ca 0.02 -4.09 -0.16 0.00 -1.94 0.00 0.00 57.00 50.82 1pba n GLN 45 Cb 0.50 -2.34 -0.11 0.00 0.11 0.00 0.00 30.24 28.40 1pba n GLN 45 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1pba s ILE 46 N -4.80 1.24 0.19 5.09 1.01 -1.26 -4.85 121.20 117.82 1pba s ILE 46 Ca 0.47 -1.85 0.02 0.00 0.00 0.00 0.00 60.65 59.29 1pba s ILE 46 Cb 0.33 -1.64 -0.05 0.00 0.01 0.00 0.00 42.46 41.12 1pba s ILE 46 CO -0.28 -0.56 -0.00 -1.59 0.00 0.00 0.00 174.94 172.51 1pba s LYS 47 N -3.10 1.18 1.02 2.79 -2.85 -1.26 -5.12 119.74 112.39 1pba s LYS 47 Ca 0.12 -1.57 -0.19 0.00 -1.00 0.00 0.00 55.97 53.32 1pba s LYS 47 Cb -0.02 -0.37 -0.04 0.00 -2.06 0.00 0.00 37.83 35.34 1pba s LYS 47 CO 0.02 -0.12 -0.46 -2.30 0.10 0.00 0.00 175.35 172.59 1pba n PRO 48 N -0.29 -0.55 -3.96 1.78 -0.02 -1.26 -3.63 135.00 127.06 1pba n PRO 48 Ca -0.06 -0.15 -0.32 0.00 -2.02 0.00 0.00 63.50 60.95 1pba n PRO 48 Cb 0.63 -1.42 -0.00 0.00 -0.02 0.00 0.00 33.50 32.69 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 -3.59 -0.97 -4.34 6.00 1.44 0.31 -4.91 115.22 109.18 1pba n HIS 49 Ca 0.01 0.12 -0.17 0.00 -2.01 0.00 0.00 57.72 55.66 1pba n HIS 49 Cb 0.62 -1.99 -0.10 0.00 0.12 0.00 0.00 29.99 28.64 1pba n HIS 49 CO 0.00 0.00 0.00 -1.12 -2.81 0.00 0.00 176.34 172.41 1pba s SER 50 N -3.95 1.93 -0.14 4.39 0.01 -0.29 -4.94 113.70 110.70 1pba s SER 50 Ca 0.28 -1.20 0.00 0.00 1.31 0.00 0.00 55.95 56.34 1pba s SER 50 Cb -0.16 -0.01 -0.01 0.00 0.21 0.00 0.00 66.02 66.05 1pba s SER 50 CO 0.71 -0.48 -0.14 0.42 0.41 0.00 0.00 173.24 174.16 1pba s THR 51 N -3.37 2.88 0.06 1.44 -4.23 -1.26 -0.73 115.64 110.43 1pba s THR 51 Ca 0.28 -0.71 0.07 0.00 -1.18 0.00 0.00 61.69 60.14 1pba s THR 51 Cb 0.05 -2.21 -0.04 0.00 1.34 0.00 0.00 72.50 71.65 1pba s THR 51 CO 0.09 0.52 -0.14 0.68 -0.54 0.00 0.00 174.62 175.23 1pba s VAL 52 N 0.54 3.13 -0.15 2.29 -7.23 -0.62 -4.62 120.40 113.74 1pba s VAL 52 Ca -0.09 -1.18 0.02 0.00 -1.81 0.00 0.00 61.98 58.92 1pba s VAL 52 Cb -0.16 -2.39 0.01 0.00 0.56 0.00 0.00 36.38 34.41 1pba s VAL 52 CO 0.04 0.25 -0.20 -1.81 -0.31 0.00 0.00 175.10 173.06 1pba s ASP 53 N -1.76 3.03 0.35 4.85 1.11 0.12 -1.18 116.67 123.19 1pba s ASP 53 Ca 0.18 -0.59 0.08 0.00 0.18 0.00 0.00 52.55 52.39 1pba s ASP 53 Cb -0.11 -1.40 -0.03 0.00 1.07 0.00 0.00 42.92 42.45 1pba s ASP 53 CO 0.09 0.04 0.28 -0.36 1.18 0.00 0.00 175.17 176.40 1pba s PHE 54 N 1.02 2.83 -0.16 4.23 0.40 0.18 -0.59 117.98 125.88 1pba s PHE 54 Ca -0.03 -0.36 0.02 0.00 -0.60 0.00 0.00 56.93 55.96 1pba s PHE 54 Cb -0.15 -1.84 0.01 0.00 0.51 0.00 0.00 43.02 41.56 1pba s PHE 54 CO -0.06 0.16 -0.21 0.50 0.70 0.00 0.00 175.22 176.31 1pba s ARG 55 N -3.99 3.01 0.16 0.44 3.52 -0.02 -0.09 118.95 121.98 1pba s ARG 55 Ca 0.42 -0.84 0.04 0.00 -0.13 0.00 0.00 55.73 55.22 1pba s ARG 55 Cb -0.05 -2.52 -0.04 0.00 -1.56 0.00 0.00 34.95 30.79 1pba s ARG 55 CO 0.26 -0.12 0.21 0.14 -0.81 0.00 0.00 175.30 174.98 1pba s VAL 56 N 1.07 4.90 -0.03 7.11 -7.23 0.16 -3.06 120.40 123.33 1pba s VAL 56 Ca -0.00 -0.90 0.18 0.00 -1.81 0.00 0.00 61.98 59.44 1pba s VAL 56 Cb -0.14 -3.52 -0.28 0.00 0.56 0.00 0.00 36.38 33.00 1pba s VAL 56 CO -0.08 -0.11 0.38 1.17 -0.31 0.00 0.00 175.10 176.15 1pba n LYS 57 N -0.50 0.57 0.00 4.82 3.00 -1.26 -1.35 118.16 123.44 1pba n LYS 57 Ca -0.08 -0.16 0.00 0.00 -0.00 0.00 0.00 58.31 58.07 1pba n LYS 57 Cb 0.55 -1.43 0.00 0.00 0.00 0.00 0.00 35.03 34.15 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 -2.14 0.00 -0.03 3.14 0.00 -1.26 -4.34 120.51 115.88 1pba n ALA 58 Ca -0.04 0.00 0.15 0.00 0.00 0.00 0.00 53.44 53.55 1pba n ALA 58 Cb 0.49 0.00 0.59 0.00 0.00 0.00 0.00 19.45 20.52 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 0.00 0.21 0.24 0.00 9.09 -1.96 -1.76 114.58 120.40 1pba h GLU 59 Ca 0.00 -0.01 -0.33 0.00 0.05 0.00 0.00 59.36 59.07 1pba h GLU 59 Cb 0.00 -0.05 0.03 0.00 -1.65 0.00 0.00 28.75 27.09 1pba h GLU 59 CO 0.00 0.14 -1.44 0.38 0.05 0.00 0.00 179.01 178.13 1pba h ASP 60 N 0.22 0.80 -0.42 3.06 2.03 -1.88 -3.38 116.42 116.85 1pba h ASP 60 Ca 0.26 -0.85 0.04 0.00 -0.73 0.00 0.00 57.03 55.74 1pba h ASP 60 Cb 0.72 -0.26 -0.05 0.00 -0.83 0.00 0.00 39.33 38.91 1pba h ASP 60 CO -0.05 1.67 -0.25 -0.38 -1.03 0.00 0.00 179.24 179.20 1pba n ILE 61 N -3.70 -0.29 -0.36 4.15 5.41 -0.66 0.14 119.36 124.05 1pba n ILE 61 Ca -0.16 1.12 0.03 0.00 1.00 0.00 0.00 62.75 64.75 1pba n ILE 61 Cb 1.09 -1.40 0.10 0.00 -0.71 0.00 0.00 39.64 38.72 1pba n ILE 61 CO 0.00 0.00 0.00 0.18 0.00 0.00 0.00 176.55 176.73 1pba n LEU 62 N -4.33 -0.47 -0.19 1.39 7.99 -1.26 0.13 117.00 120.27 1pba n LEU 62 Ca 0.01 1.69 -0.07 0.00 -0.01 0.00 0.00 56.01 57.62 1pba n LEU 62 Cb 0.11 -0.46 0.07 0.00 -0.11 0.00 0.00 43.42 43.04 1pba n LEU 62 CO -0.07 -1.57 0.87 0.00 -1.51 0.00 0.00 177.39 175.11 1pba h ALA 63 N 1.70 0.95 0.40 -1.18 0.00 0.91 0.33 119.26 122.35 1pba h ALA 63 Ca 0.41 -0.28 -0.02 0.00 0.00 0.00 0.00 54.91 55.02 1pba h ALA 63 Cb 0.66 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1pba h ALA 63 CO -0.99 0.64 -0.19 0.28 0.00 0.00 0.00 179.25 178.99 1pba h VAL 64 N 0.93 0.61 -0.03 0.00 2.07 0.24 0.74 116.25 120.81 1pba h VAL 64 Ca 0.18 -0.21 0.04 0.00 0.82 0.00 0.00 66.70 67.52 1pba h VAL 64 Cb 0.48 0.72 -0.05 0.00 -1.52 0.00 0.00 31.29 30.92 1pba h VAL 64 CO 0.02 0.04 -0.34 -0.33 0.02 0.00 0.00 177.57 176.98 1pba h GLU 65 N -0.65 -0.46 0.22 1.57 4.39 -0.13 0.13 114.58 119.65 1pba h GLU 65 Ca -0.05 0.03 -0.00 0.00 0.34 0.00 0.00 59.36 59.67 1pba h GLU 65 Cb 0.48 0.10 -0.02 0.00 -0.10 0.00 0.00 28.75 29.21 1pba h GLU 65 CO 0.09 -0.30 -0.28 0.22 -1.16 0.00 0.00 179.01 177.57 1pba h ASP 66 N -0.47 -0.80 -0.95 1.42 3.58 -0.80 0.56 116.42 118.96 1pba h ASP 66 Ca 0.07 0.07 0.14 0.00 0.42 0.00 0.00 57.03 57.73 1pba h ASP 66 Cb 0.57 0.27 -0.15 0.00 1.72 0.00 0.00 39.33 41.74 1pba h ASP 66 CO -0.30 -0.35 -0.40 0.15 -2.88 0.00 0.00 179.24 175.46 1pba h PHE 67 N -0.52 -1.14 0.21 0.28 3.57 0.70 0.32 116.94 120.36 1pba h PHE 67 Ca -0.03 0.10 -0.01 0.00 3.53 0.00 0.00 57.97 61.57 1pba h PHE 67 Cb 0.47 0.64 0.00 0.00 2.79 0.00 0.00 35.95 39.85 1pba h PHE 67 CO -0.22 -0.40 -0.10 -0.07 -2.23 0.00 0.00 178.31 175.28 1pba h LEU 68 N -0.02 -0.24 -0.92 0.59 3.38 -0.53 -3.33 115.31 114.24 1pba h LEU 68 Ca 0.32 0.01 0.18 0.00 0.09 0.00 0.00 57.88 58.48 1pba h LEU 68 Cb 0.58 0.06 -0.17 0.00 0.09 0.00 0.00 40.66 41.22 1pba h LEU 68 CO -0.95 -0.05 -0.24 -0.08 0.09 0.00 0.00 178.44 177.21 1pba h GLU 69 N -0.53 -0.00 -0.96 1.13 4.81 0.41 0.83 114.58 120.26 1pba h GLU 69 Ca -0.03 0.00 0.31 0.00 -0.13 0.00 0.00 59.36 59.51 1pba h GLU 69 Cb 0.22 0.00 -0.16 0.00 0.63 0.00 0.00 28.75 29.44 1pba h GLU 69 CO 0.05 -0.00 0.39 1.96 -0.73 0.00 0.00 179.01 180.68 1pba h GLN 70 N -0.00 0.18 -0.35 1.92 4.20 -0.49 0.95 115.11 121.52 1pba h GLN 70 Ca 0.44 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 59.13 1pba h GLN 70 Cb 0.67 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.41 1pba h GLN 70 CO -0.95 0.12 0.00 0.09 -0.67 0.00 0.00 178.83 177.42 1pba n ASN 71 N -5.20 2.92 0.00 1.46 3.02 0.95 -4.96 115.26 113.45 1pba n ASN 71 Ca 0.29 -1.95 0.00 0.00 -0.03 0.00 0.00 54.58 52.89 1pba n ASN 71 Cb 0.93 -0.23 0.00 0.00 -0.61 0.00 0.00 39.78 39.87 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 0.64 0.00 -2.77 3.52 4.07 0.33 -4.71 120.64 121.72 1pba n GLU 72 Ca 0.12 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.22 1pba n GLU 72 Cb 0.43 -0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.81 1pba n GLU 72 CO 0.00 0.00 0.00 -0.11 -0.06 0.00 0.00 177.13 176.96 1pba n LEU 73 N 0.00 0.00 -0.02 4.31 7.94 -1.07 -3.68 117.00 124.48 1pba n LEU 73 Ca 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.90 1pba n LEU 73 Cb 0.00 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.95 1pba n LEU 73 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.39 176.28 1pba n GLN 74 N -0.86 0.00 -4.46 1.96 6.02 -1.26 -4.33 117.38 114.45 1pba n GLN 74 Ca 0.00 0.00 -0.23 0.00 -0.01 0.00 0.00 57.00 56.76 1pba n GLN 74 Cb 0.00 0.00 -0.10 0.00 1.02 0.00 0.00 30.24 31.16 1pba n GLN 74 CO 0.00 0.00 0.00 1.52 -1.01 0.00 0.00 177.06 177.57 1pba s TYR 75 N 0.00 2.19 -0.04 1.08 1.13 -1.24 0.86 117.35 121.32 1pba s TYR 75 Ca 0.00 -0.42 -0.30 0.00 -1.41 0.00 0.00 57.07 54.94 1pba s TYR 75 Cb 0.00 -1.03 0.08 0.00 -1.10 0.00 0.00 41.96 39.91 1pba s TYR 75 CO 0.00 0.61 0.72 -1.83 -2.51 0.00 0.00 175.55 172.54 1pba s GLU 76 N -3.56 1.01 0.06 -3.49 -1.05 0.62 -4.97 118.70 107.32 1pba s GLU 76 Ca 0.29 0.17 0.08 0.00 -0.15 0.00 0.00 54.97 55.36 1pba s GLU 76 Cb -0.03 0.48 -0.03 0.00 -0.44 0.00 0.00 34.13 34.11 1pba s GLU 76 CO 0.14 -0.33 -0.23 0.54 0.95 0.00 0.00 175.26 176.32 1pba s VAL 77 N -1.45 1.90 -0.32 1.83 0.11 -1.26 -1.88 120.40 119.33 1pba s VAL 77 Ca -0.08 -1.35 0.12 0.00 -2.93 0.00 0.00 61.98 57.73 1pba s VAL 77 Cb -0.00 -1.65 0.46 0.00 -1.53 0.00 0.00 36.38 33.66 1pba s VAL 77 CO 0.06 0.23 1.12 0.00 -3.33 0.00 0.00 175.10 173.18 1pba n LEU 78 N 1.67 3.54 -3.75 2.54 -0.00 -1.26 -5.02 117.00 114.72 1pba n LEU 78 Ca -0.17 -4.29 -0.13 0.00 -0.00 0.00 0.00 56.01 51.42 1pba n LEU 78 Cb 0.53 -0.05 -0.14 0.00 -0.00 0.00 0.00 43.42 43.75 1pba n LEU 78 CO 0.23 1.80 -0.21 -0.51 -0.00 0.00 0.00 177.39 178.70 1pba s ILE 79 N -4.41 -0.05 0.10 1.47 2.07 -1.26 -5.02 121.20 114.11 1pba s ILE 79 Ca 0.41 0.17 0.01 0.00 -1.41 0.00 0.00 60.65 59.83 1pba s ILE 79 Cb 0.39 -0.27 0.13 0.00 0.13 0.00 0.00 42.46 42.85 1pba s ILE 79 CO -0.03 0.07 0.50 -3.20 -1.91 0.00 0.00 174.94 170.37 1pba n ASN 80 N 4.18 -0.02 0.00 4.50 4.05 -1.26 -5.20 115.26 121.51 1pba n ASN 80 Ca -0.26 0.54 0.00 0.00 0.45 0.00 0.00 54.58 55.31 1pba n ASN 80 Cb 0.52 -0.20 0.00 0.00 1.23 0.00 0.00 39.78 41.33 1pba n ASN 80 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 177.26 171.01