#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 1.68 -4.44 1.57 1.44 -1.26 -4.95 115.22 109.25 1pba n HIS 2 Ca 0.00 -2.14 -0.41 0.00 -2.01 0.00 0.00 57.72 53.16 1pba n HIS 2 Cb 0.00 -0.26 -0.08 0.00 0.12 0.00 0.00 29.99 29.77 1pba n HIS 2 CO 0.00 0.00 0.00 0.43 -2.81 0.00 0.00 176.34 173.96 1pba n SER 3 N -0.62 -1.70 0.00 4.39 7.64 -1.26 -4.69 113.62 117.38 1pba n SER 3 Ca 0.18 -1.21 0.00 0.00 1.01 0.00 0.00 58.87 58.85 1pba n SER 3 Cb 0.85 -1.55 0.00 0.00 -1.01 0.00 0.00 64.21 62.51 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 -1.08 0.00 2.88 0.23 0.00 -1.26 -4.87 105.19 101.09 1pba n GLY 4 Ca 0.10 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.76 2.07 0.00 1.61 4.71 -1.26 -4.72 120.64 121.29 1pba n GLU 5 Ca 0.00 -2.00 0.00 0.00 -0.01 0.00 0.00 57.16 55.15 1pba n GLU 5 Cb 0.35 -2.93 0.00 0.00 -1.01 0.00 0.00 31.44 27.85 1pba n GLU 5 CO 0.00 0.00 0.00 1.58 0.09 0.00 0.00 177.13 178.80 1pba n HIS 6 N 6.39 0.00 -4.02 -0.32 -0.00 -1.26 -4.64 115.22 111.37 1pba n HIS 6 Ca 0.51 0.00 -0.08 0.00 -0.00 0.00 0.00 57.72 58.15 1pba n HIS 6 Cb 0.35 0.00 -0.11 0.00 -0.00 0.00 0.00 29.99 30.23 1pba n HIS 6 CO 0.00 0.00 0.00 -0.59 -0.00 0.00 0.00 176.34 175.75 1pba s PHE 7 N 0.00 0.36 -0.73 1.57 -0.71 -1.26 -5.03 117.98 112.17 1pba s PHE 7 Ca 0.00 -0.71 -0.04 0.00 -1.04 0.00 0.00 56.93 55.14 1pba s PHE 7 Cb 0.00 -0.26 0.09 0.00 -1.21 0.00 0.00 43.02 41.64 1pba s PHE 7 CO 0.00 -0.25 2.63 -1.91 -1.34 0.00 0.00 175.22 174.35 1pba n GLU 8 N 1.11 3.13 -2.67 1.99 4.07 -1.26 -4.85 120.64 122.16 1pba n GLU 8 Ca -0.21 -2.74 -0.08 0.00 -0.06 0.00 0.00 57.16 54.07 1pba n GLU 8 Cb 0.57 -2.30 -0.02 0.00 -0.06 0.00 0.00 31.44 29.63 1pba n GLU 8 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1pba n GLY 9 N 1.10 3.97 0.00 8.31 0.00 -1.26 -4.83 105.19 112.48 1pba n GLY 9 Ca 0.53 -2.13 0.00 0.00 0.00 0.00 0.00 46.02 44.42 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 -0.29 0.00 -4.41 1.61 1.02 -0.97 -4.88 120.64 112.71 1pba n GLU 10 Ca -0.04 0.00 -0.25 0.00 -0.02 0.00 0.00 57.16 56.85 1pba n GLU 10 Cb 0.17 0.00 -0.09 0.00 -0.02 0.00 0.00 31.44 31.49 1pba n GLU 10 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 1pba s LYS 11 N 0.00 1.99 0.00 3.49 -0.14 -1.25 -5.00 119.74 118.83 1pba s LYS 11 Ca 0.00 -1.82 0.00 0.00 -1.36 0.00 0.00 55.97 52.79 1pba s LYS 11 Cb 0.00 -1.85 0.00 0.00 -1.68 0.00 0.00 37.83 34.30 1pba s LYS 11 CO 0.00 0.13 0.00 0.28 -0.76 0.00 0.00 175.35 175.00 1pba n VAL 12 N -0.90 0.00 0.00 3.17 0.31 -1.26 -1.48 118.33 118.16 1pba n VAL 12 Ca -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.29 1pba n VAL 12 Cb 0.63 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.56 1pba n VAL 12 CO 0.00 0.00 0.00 0.49 -1.32 0.00 0.00 176.83 176.00 1pba n PHE 13 N 0.00 0.00 -4.39 3.52 3.72 -1.08 -4.15 117.46 115.08 1pba n PHE 13 Ca 0.00 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.16 1pba n PHE 13 Cb 0.00 0.00 -0.11 0.00 -0.94 0.00 0.00 39.48 38.43 1pba n PHE 13 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1pba s ARG 14 N -4.36 1.44 -0.32 -1.08 0.52 -0.83 -2.15 118.95 112.17 1pba s ARG 14 Ca 0.00 -1.53 -0.02 0.00 -0.52 0.00 0.00 55.73 53.66 1pba s ARG 14 Cb 0.00 -1.58 0.11 0.00 0.52 0.00 0.00 34.95 34.00 1pba s ARG 14 CO 0.00 0.32 0.14 0.08 0.02 0.00 0.00 175.30 175.86 1pba s VAL 15 N -2.07 0.43 -1.12 3.52 1.01 0.33 -1.51 120.40 121.00 1pba s VAL 15 Ca 0.21 -1.29 -0.17 0.00 0.00 0.00 0.00 61.98 60.73 1pba s VAL 15 Cb -0.06 -1.34 -0.06 0.00 0.00 0.00 0.00 36.38 34.92 1pba s VAL 15 CO 0.09 -0.76 2.12 0.59 0.00 0.00 0.00 175.10 177.14 1pba n ASN 16 N 4.78 3.56 -4.18 3.32 3.02 -1.23 0.35 115.26 124.88 1pba n ASN 16 Ca -0.01 -2.72 -0.59 0.00 -0.03 0.00 0.00 54.58 51.23 1pba n ASN 16 Cb 0.41 -1.37 -0.09 0.00 -0.61 0.00 0.00 39.78 38.12 1pba n ASN 16 CO 0.00 0.00 0.00 0.52 -2.62 0.00 0.00 177.26 175.16 1pba n VAL 17 N 5.38 0.00 -0.08 2.41 0.31 -1.26 -4.82 118.33 120.27 1pba n VAL 17 Ca 0.52 0.00 -0.07 0.00 -0.01 0.00 0.00 64.34 64.77 1pba n VAL 17 Cb 0.37 -0.36 -0.02 0.00 -0.91 0.00 0.00 33.84 32.92 1pba n VAL 17 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 1pba n GLU 18 N 3.13 0.50 0.00 5.55 4.07 -1.26 0.73 120.64 133.36 1pba n GLU 18 Ca 0.26 0.31 0.00 0.00 -0.06 0.00 0.00 57.16 57.67 1pba n GLU 18 Cb -0.03 -1.51 0.00 0.00 -0.06 0.00 0.00 31.44 29.84 1pba n GLU 18 CO 0.00 0.00 0.00 -0.40 -0.06 0.00 0.00 177.13 176.67 1pba n ASP 19 N -4.49 0.87 0.12 4.31 5.75 -1.26 -3.51 116.55 118.33 1pba n ASP 19 Ca -0.12 0.00 0.02 0.00 -0.01 0.00 0.00 54.79 54.68 1pba n ASP 19 Cb 0.43 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.53 1pba n ASP 19 CO 0.00 0.00 0.00 -0.08 -0.11 0.00 0.00 177.20 177.01 1pba h GLU 20 N 0.00 0.00 0.05 0.11 4.57 -1.97 -3.26 114.58 114.09 1pba h GLU 20 Ca 0.00 0.00 0.02 0.00 -1.18 0.00 0.00 59.36 58.20 1pba h GLU 20 Cb 0.00 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.56 1pba h GLU 20 CO 0.00 0.49 -0.19 -0.97 -1.18 0.00 0.00 179.01 177.16 1pba h ASN 21 N 0.00 -0.55 -0.85 1.04 -1.24 -1.97 0.19 115.58 112.20 1pba h ASN 21 Ca -0.03 0.07 0.21 0.00 0.71 0.00 0.00 56.30 57.26 1pba h ASN 21 Cb 1.42 0.22 -0.15 0.00 0.73 0.00 0.00 38.32 40.54 1pba h ASN 21 CO 0.06 -0.26 0.03 0.44 -1.29 0.00 0.00 177.43 176.41 1pba h ASP 22 N -0.34 -0.37 0.30 1.15 3.32 -1.95 0.45 116.42 118.98 1pba h ASP 22 Ca 0.04 0.22 -0.01 0.00 0.02 0.00 0.00 57.03 57.30 1pba h ASP 22 Cb 0.38 0.39 0.00 0.00 0.22 0.00 0.00 39.33 40.33 1pba h ASP 22 CO -0.14 -0.23 -0.14 0.40 -1.72 0.00 0.00 179.24 177.40 1pba h ILE 23 N 0.09 0.00 -0.78 0.35 5.03 -1.37 0.59 117.51 121.42 1pba h ILE 23 Ca 0.49 -0.13 0.29 0.00 -0.12 0.00 0.00 64.86 65.39 1pba h ILE 23 Cb 0.91 0.00 -0.10 0.00 -3.03 0.00 0.00 36.82 34.60 1pba h ILE 23 CO -0.76 0.00 0.47 -1.20 -0.68 0.00 0.00 178.15 175.99 1pba n SER 24 N -3.44 0.17 -0.01 1.72 7.64 0.57 0.11 113.62 120.38 1pba n SER 24 Ca -0.05 0.97 -0.01 0.00 1.01 0.00 0.00 58.87 60.79 1pba n SER 24 Cb 0.16 -0.48 -0.00 0.00 -1.01 0.00 0.00 64.21 62.88 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 0.00 -0.97 1.43 3.07 -0.01 -3.34 114.58 114.77 1pba h GLU 25 Ca 0.56 0.00 0.16 0.00 -0.50 0.00 0.00 59.36 59.57 1pba h GLU 25 Cb 1.67 0.00 -0.16 0.00 -0.84 0.00 0.00 28.75 29.41 1pba h GLU 25 CO -0.39 0.00 -0.37 1.25 -1.40 0.00 0.00 179.01 178.10 1pba h LEU 26 N -0.19 -1.36 -0.98 1.33 6.46 0.14 0.27 115.31 120.98 1pba h LEU 26 Ca 0.00 0.30 0.25 0.00 -0.12 0.00 0.00 57.88 58.32 1pba h LEU 26 Cb 0.09 0.73 -0.18 0.00 -0.73 0.00 0.00 40.66 40.57 1pba h LEU 26 CO 0.00 -0.29 -0.02 -0.74 -0.62 0.00 0.00 178.44 176.76 1pba h HIS 27 N -0.01 -0.13 -0.63 1.25 2.76 0.68 0.11 115.15 119.17 1pba h HIS 27 Ca 0.35 0.07 0.12 0.00 -2.20 0.00 0.00 60.37 58.72 1pba h HIS 27 Cb 0.61 0.22 -0.12 0.00 1.55 0.00 0.00 27.41 29.66 1pba h HIS 27 CO -0.84 -0.43 -0.26 1.49 -1.30 0.00 0.00 177.93 176.59 1pba h GLU 28 N 0.01 -0.09 -0.91 5.26 4.22 -0.57 -0.43 114.58 122.07 1pba h GLU 28 Ca 0.57 0.01 0.23 0.00 0.08 0.00 0.00 59.36 60.25 1pba h GLU 28 Cb 1.12 0.02 -0.17 0.00 0.50 0.00 0.00 28.75 30.22 1pba h GLU 28 CO -0.93 -0.06 -0.05 -0.11 -2.18 0.00 0.00 179.01 175.68 1pba n LEU 29 N -5.45 -0.17 -0.34 1.64 7.94 0.38 0.43 117.00 121.44 1pba n LEU 29 Ca 0.06 1.56 0.17 0.00 -1.11 0.00 0.00 56.01 56.69 1pba n LEU 29 Cb 0.36 -0.54 0.33 0.00 0.53 0.00 0.00 43.42 44.10 1pba n LEU 29 CO 0.01 -1.55 0.85 0.00 -1.11 0.00 0.00 177.39 175.59 1pba h ALA 30 N 1.82 1.32 -0.94 1.96 0.00 -1.17 0.36 119.26 122.61 1pba h ALA 30 Ca 0.52 0.32 0.16 0.00 0.00 0.00 0.00 54.91 55.92 1pba h ALA 30 Cb 1.01 0.54 -0.16 0.00 0.00 0.00 0.00 17.79 19.18 1pba h ALA 30 CO -0.88 -0.62 -0.33 0.66 0.00 0.00 0.00 179.25 178.08 1pba h SER 31 N 0.02 -1.21 -1.58 0.00 4.64 -0.15 0.57 113.55 115.84 1pba h SER 31 Ca 0.63 0.29 -0.64 0.00 -0.47 0.00 0.00 61.79 61.60 1pba h SER 31 Cb 1.37 0.68 -0.37 0.00 -0.31 0.00 0.00 62.40 63.76 1pba h SER 31 CO -0.88 -0.30 -0.14 0.35 -0.87 0.00 0.00 176.83 174.99 1pba n THR 32 N -5.52 2.80 -1.56 2.95 -2.24 0.12 -4.94 114.28 105.89 1pba n THR 32 Ca 0.11 -4.62 -0.42 0.00 -2.27 0.00 0.00 64.05 56.86 1pba n THR 32 Cb 0.42 -1.25 -0.03 0.00 -2.10 0.00 0.00 70.33 67.37 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 -0.53 2.15 -0.84 -0.78 0.63 0.19 -4.69 116.66 112.79 1pba n ARG 33 Ca 0.45 -2.30 -0.11 0.00 -0.92 0.00 0.00 57.85 54.97 1pba n ARG 33 Cb 0.56 -3.17 -0.02 0.00 0.45 0.00 0.00 32.46 30.28 1pba n ARG 33 CO 0.00 0.00 0.00 0.94 -2.51 0.00 0.00 177.63 176.06 1pba n GLN 34 N 6.88 1.62 -0.89 -0.14 0.00 -1.26 -4.74 117.38 118.85 1pba n GLN 34 Ca 0.50 -1.02 0.00 0.00 -0.00 0.00 0.00 57.00 56.48 1pba n GLN 34 Cb 0.41 -1.52 0.00 0.00 0.00 0.00 0.00 30.24 29.13 1pba n GLN 34 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.06 177.50 1pba n ILE 35 N 1.14 0.00 -4.19 1.69 -5.35 -1.26 -4.78 119.36 106.61 1pba n ILE 35 Ca 0.24 0.00 -0.12 0.00 -0.27 0.00 0.00 62.75 62.60 1pba n ILE 35 Cb 0.60 0.00 -0.10 0.00 -1.74 0.00 0.00 39.64 38.40 1pba n ILE 35 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 1pba s ASP 36 N 0.08 1.30 0.32 7.28 2.15 -1.23 -5.05 116.67 121.51 1pba s ASP 36 Ca 0.00 -0.98 0.09 0.00 0.43 0.00 0.00 52.55 52.09 1pba s ASP 36 Cb 0.00 0.06 -0.06 0.00 -0.30 0.00 0.00 42.92 42.62 1pba s ASP 36 CO 0.00 -0.41 -0.11 -0.36 -0.17 0.00 0.00 175.17 174.12 1pba s PHE 37 N -3.42 2.30 0.10 -5.34 0.40 -1.26 -2.00 117.98 108.76 1pba s PHE 37 Ca 0.12 -0.50 0.00 0.00 -0.60 0.00 0.00 56.93 55.95 1pba s PHE 37 Cb 0.04 -1.26 0.00 0.00 0.51 0.00 0.00 43.02 42.31 1pba s PHE 37 CO -0.03 0.56 0.00 1.87 0.70 0.00 0.00 175.22 178.31 1pba n TRP 38 N -0.72 -0.67 -3.99 0.36 -0.00 -0.12 -4.66 117.44 107.64 1pba n TRP 38 Ca -0.05 0.12 -0.31 0.00 -0.00 0.00 0.00 57.50 57.26 1pba n TRP 38 Cb 0.63 0.28 -0.15 0.00 -0.00 0.00 0.00 31.31 32.06 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 -1.50 1.88 1.42 5.87 2.20 -1.19 -2.20 119.74 126.22 1pba s LYS 39 Ca 0.00 -1.07 -0.23 0.00 -0.36 0.00 0.00 55.97 54.31 1pba s LYS 39 Cb 0.00 -2.65 0.37 0.00 -1.51 0.00 0.00 37.83 34.03 1pba s LYS 39 CO 0.00 -0.56 0.82 -2.30 -0.36 0.00 0.00 175.35 172.95 1pba n PRO 40 N 4.60 -4.62 -0.11 4.03 -0.02 -1.23 0.23 135.00 137.88 1pba n PRO 40 Ca -0.13 -1.39 -0.24 0.00 -2.02 0.00 0.00 63.50 59.72 1pba n PRO 40 Cb 0.44 -1.85 -0.11 0.00 -0.02 0.00 0.00 33.50 31.96 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 -5.47 1.91 -4.61 2.55 5.75 -0.94 -4.48 116.55 111.27 1pba n ASP 41 Ca 0.13 0.37 -0.24 0.00 -0.01 0.00 0.00 54.79 55.04 1pba n ASP 41 Cb 0.57 -0.90 0.12 0.00 -1.03 0.00 0.00 41.12 39.88 1pba n ASP 41 CO 0.00 0.00 0.00 -0.55 -0.11 0.00 0.00 177.20 176.54 1pba s SER 42 N -7.06 4.19 -0.11 -1.12 0.15 -1.26 -4.39 113.70 104.09 1pba s SER 42 Ca -0.32 -0.35 -0.01 0.00 0.70 0.00 0.00 55.95 55.97 1pba s SER 42 Cb 0.09 0.03 -0.06 0.00 -1.71 0.00 0.00 66.02 64.36 1pba s SER 42 CO 0.57 -1.98 -0.12 0.52 1.20 0.00 0.00 173.24 173.44 1pba n VAL 43 N -2.93 0.63 -0.14 4.45 0.31 -1.26 -4.66 118.33 114.73 1pba n VAL 43 Ca 0.16 -0.22 0.14 0.00 -0.01 0.00 0.00 64.34 64.41 1pba n VAL 43 Cb 0.61 -1.14 0.26 0.00 -0.91 0.00 0.00 33.84 32.65 1pba n VAL 43 CO 0.00 0.00 0.00 0.35 -1.32 0.00 0.00 176.83 175.86 1pba n THR 44 N -3.05 -0.18 -2.42 2.52 -2.24 -1.26 0.49 114.28 108.14 1pba n THR 44 Ca -0.21 0.87 -0.27 0.00 -2.27 0.00 0.00 64.05 62.17 1pba n THR 44 Cb 0.69 -1.42 0.00 0.00 -2.10 0.00 0.00 70.33 67.51 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 -3.95 3.41 -4.14 -0.78 6.02 -1.26 -5.05 117.38 111.63 1pba n GLN 45 Ca 0.16 -4.44 -0.31 0.00 -0.01 0.00 0.00 57.00 52.40 1pba n GLN 45 Cb 0.56 -2.25 -0.08 0.00 1.02 0.00 0.00 30.24 29.50 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 -5.46 4.33 0.33 5.09 -1.09 0.18 -5.06 121.20 119.52 1pba s ILE 46 Ca 0.48 -0.73 0.04 0.00 -2.23 0.00 0.00 60.65 58.22 1pba s ILE 46 Cb 0.40 -3.03 -0.03 0.00 -1.58 0.00 0.00 42.46 38.22 1pba s ILE 46 CO -0.18 0.22 0.18 -0.54 -1.23 0.00 0.00 174.94 173.39 1pba s LYS 47 N -2.06 1.70 0.99 2.79 -0.14 -1.26 -5.01 119.74 116.74 1pba s LYS 47 Ca 0.25 -1.99 -0.22 0.00 -1.36 0.00 0.00 55.97 52.65 1pba s LYS 47 Cb -0.12 -0.07 -0.17 0.00 -1.68 0.00 0.00 37.83 35.78 1pba s LYS 47 CO 0.17 -0.51 -1.19 -2.30 -0.76 0.00 0.00 175.35 170.76 1pba n PRO 48 N -0.65 0.00 -2.37 -1.68 -0.01 -1.25 -2.89 135.00 126.15 1pba n PRO 48 Ca 0.01 0.00 -0.12 0.00 -0.01 0.00 0.00 63.50 63.38 1pba n PRO 48 Cb 0.64 -0.99 -0.02 0.00 -0.01 0.00 0.00 33.50 33.12 1pba n PRO 48 CO 0.00 0.00 0.00 0.72 -0.01 0.00 0.00 175.50 176.21 1pba n HIS 49 N -2.98 -0.78 -0.03 6.00 8.25 0.22 -4.66 115.22 121.24 1pba n HIS 49 Ca -0.02 0.19 -0.09 0.00 -0.26 0.00 0.00 57.72 57.55 1pba n HIS 49 Cb 0.66 -0.75 -0.14 0.00 1.12 0.00 0.00 29.99 30.88 1pba n HIS 49 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41 1pba n SER 50 N -0.81 0.78 -2.56 0.41 7.64 -1.14 -4.98 113.62 112.96 1pba n SER 50 Ca 0.03 0.37 -0.04 0.00 1.01 0.00 0.00 58.87 60.24 1pba n SER 50 Cb 0.24 0.05 -0.04 0.00 -1.01 0.00 0.00 64.21 63.46 1pba n SER 50 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 1pba n THR 51 N -3.01-12.53 -4.00 0.44 -1.04 -1.25 -4.59 114.28 88.30 1pba n THR 51 Ca -0.18 2.77 -0.35 0.00 -2.04 0.00 0.00 64.05 64.25 1pba n THR 51 Cb 1.06 -6.27 -0.13 0.00 -1.82 0.00 0.00 70.33 63.18 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 -0.62 3.87 -0.06 12.58 1.01 0.15 -3.46 120.40 133.88 1pba s VAL 52 Ca -0.22 -0.33 0.04 0.00 0.00 0.00 0.00 61.98 61.47 1pba s VAL 52 Cb 0.01 -2.76 -0.02 0.00 0.00 0.00 0.00 36.38 33.61 1pba s VAL 52 CO 0.58 0.41 -0.17 -1.81 0.00 0.00 0.00 175.10 174.12 1pba s ASP 53 N 1.18 3.78 0.28 3.32 1.11 0.13 0.12 116.67 126.60 1pba s ASP 53 Ca 0.03 -0.29 -0.01 0.00 0.18 0.00 0.00 52.55 52.46 1pba s ASP 53 Cb -0.14 -0.89 -0.02 0.00 1.07 0.00 0.00 42.92 42.94 1pba s ASP 53 CO 0.01 0.30 0.32 0.72 1.18 0.00 0.00 175.17 177.71 1pba s PHE 54 N -0.49 1.16 0.09 4.23 -0.71 -0.91 -0.95 117.98 120.40 1pba s PHE 54 Ca 0.06 -1.32 0.07 0.00 -1.04 0.00 0.00 56.93 54.70 1pba s PHE 54 Cb -0.12 -0.35 -0.03 0.00 -1.21 0.00 0.00 43.02 41.32 1pba s PHE 54 CO 0.01 -0.89 -0.19 0.50 -1.34 0.00 0.00 175.22 173.31 1pba s ARG 55 N -3.64 1.03 0.44 1.99 3.52 -0.85 -3.34 118.95 118.10 1pba s ARG 55 Ca 0.34 -1.09 0.07 0.00 -0.13 0.00 0.00 55.73 54.92 1pba s ARG 55 Cb 0.03 -1.20 -0.03 0.00 -1.56 0.00 0.00 34.95 32.18 1pba s ARG 55 CO 0.18 0.28 0.22 0.14 -0.81 0.00 0.00 175.30 175.31 1pba s VAL 56 N -1.19 2.14 0.00 7.11 -7.23 -0.55 -3.56 120.40 117.12 1pba s VAL 56 Ca 0.04 -1.65 0.00 0.00 -1.81 0.00 0.00 61.98 58.56 1pba s VAL 56 Cb -0.10 -2.79 0.00 0.00 0.56 0.00 0.00 36.38 34.05 1pba s VAL 56 CO 0.04 0.00 0.00 1.17 -0.31 0.00 0.00 175.10 176.00 1pba n LYS 57 N -1.36 0.00 0.05 4.82 4.81 -1.26 -3.84 118.16 121.38 1pba n LYS 57 Ca -0.02 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.42 1pba n LYS 57 Cb 0.64 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.69 1pba n LYS 57 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1pba n ALA 58 N -3.00 3.00 0.00 3.14 0.00 -1.26 -2.28 120.51 120.11 1pba n ALA 58 Ca 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.26 1pba n ALA 58 Cb 0.00 0.12 -0.09 0.00 0.00 0.00 0.00 19.45 19.48 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 0.66 -0.77 0.00 9.09 -1.98 -3.15 114.58 118.43 1pba h GLU 59 Ca 0.00 -0.63 0.17 0.00 0.05 0.00 0.00 59.36 58.96 1pba h GLU 59 Cb 0.00 0.16 -0.12 0.00 -1.65 0.00 0.00 28.75 27.14 1pba h GLU 59 CO 0.00 1.23 0.19 -0.44 0.05 0.00 0.00 179.01 180.04 1pba h ASP 60 N 0.32 0.01 -0.44 3.06 5.19 -1.97 -2.12 116.42 120.46 1pba h ASP 60 Ca -0.08 0.16 0.05 0.00 -0.62 0.00 0.00 57.03 56.53 1pba h ASP 60 Cb 1.46 0.21 -0.06 0.00 0.18 0.00 0.00 39.33 41.13 1pba h ASP 60 CO 0.16 -0.06 -0.24 -0.38 -3.12 0.00 0.00 179.24 175.60 1pba n ILE 61 N -5.17 -0.29 -0.26 0.35 5.41 -1.19 0.10 119.36 118.31 1pba n ILE 61 Ca 0.15 1.06 -0.05 0.00 1.00 0.00 0.00 62.75 64.92 1pba n ILE 61 Cb 0.50 -1.33 0.00 0.00 -0.71 0.00 0.00 39.64 38.10 1pba n ILE 61 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 176.55 176.80 1pba h LEU 62 N 0.00 -1.37 -0.80 1.39 5.85 -1.57 0.56 115.31 119.37 1pba h LEU 62 Ca 0.09 0.26 -0.13 0.00 0.84 0.00 0.00 57.88 58.94 1pba h LEU 62 Cb 0.20 0.67 -0.01 0.00 0.37 0.00 0.00 40.66 41.88 1pba h LEU 62 CO -0.42 -0.31 -0.53 0.00 -0.34 0.00 0.00 178.44 176.84 1pba h ALA 63 N 0.98 0.99 -0.02 1.25 0.00 0.52 0.18 119.26 123.17 1pba h ALA 63 Ca 0.25 -0.49 -0.19 0.00 0.00 0.00 0.00 54.91 54.48 1pba h ALA 63 Cb 0.56 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1pba h ALA 63 CO -0.78 0.68 -0.81 0.28 0.00 0.00 0.00 179.25 178.61 1pba h VAL 64 N 0.14 1.45 0.37 0.00 2.07 0.74 -0.89 116.25 120.13 1pba h VAL 64 Ca 0.00 -2.43 -0.02 0.00 0.82 0.00 0.00 66.70 65.08 1pba h VAL 64 Cb 0.99 2.33 0.00 0.00 -1.52 0.00 0.00 31.29 33.09 1pba h VAL 64 CO 0.08 0.71 -0.18 -0.33 0.02 0.00 0.00 177.57 177.87 1pba h GLU 65 N 0.15 -0.48 -0.45 1.57 5.08 0.21 -3.15 114.58 117.51 1pba h GLU 65 Ca -0.04 0.03 0.04 0.00 -1.00 0.00 0.00 59.36 58.39 1pba h GLU 65 Cb 1.41 0.11 -0.05 0.00 0.50 0.00 0.00 28.75 30.72 1pba h GLU 65 CO 0.13 -0.32 -0.27 -3.47 -1.00 0.00 0.00 179.01 174.08 1pba n ASP 66 N -4.46 -0.48 -0.36 1.42 2.03 0.63 0.28 116.55 115.62 1pba n ASP 66 Ca -0.06 1.04 -0.04 0.00 0.52 0.00 0.00 54.79 56.25 1pba n ASP 66 Cb 0.20 -0.22 0.01 0.00 -0.72 0.00 0.00 41.12 40.38 1pba n ASP 66 CO 0.00 0.00 0.00 0.15 -1.92 0.00 0.00 177.20 175.43 1pba h PHE 67 N 0.00 -1.21 0.33 -0.67 3.04 -1.25 0.33 116.94 117.51 1pba h PHE 67 Ca 0.07 0.10 -0.02 0.00 3.98 0.00 0.00 57.97 62.11 1pba h PHE 67 Cb 0.18 0.66 0.00 0.00 2.56 0.00 0.00 35.95 39.36 1pba h PHE 67 CO -0.69 -0.40 -0.16 -0.07 -2.02 0.00 0.00 178.31 174.97 1pba h LEU 68 N -0.04 -0.38 -0.45 0.59 3.38 -0.12 -3.30 115.31 114.99 1pba h LEU 68 Ca 0.29 -0.14 0.05 0.00 0.09 0.00 0.00 57.88 58.18 1pba h LEU 68 Cb 0.56 0.10 -0.08 0.00 0.09 0.00 0.00 40.66 41.33 1pba h LEU 68 CO -0.93 -0.06 -0.53 -0.33 0.09 0.00 0.00 178.44 176.68 1pba h GLU 69 N -0.72 -0.32 -0.50 1.13 5.08 0.27 -0.17 114.58 119.35 1pba h GLU 69 Ca -0.05 0.02 0.04 0.00 -1.00 0.00 0.00 59.36 58.38 1pba h GLU 69 Cb 0.49 0.07 -0.06 0.00 0.50 0.00 0.00 28.75 29.76 1pba h GLU 69 CO 0.08 -0.21 -0.29 1.04 -1.00 0.00 0.00 179.01 178.62 1pba n GLN 70 N -5.22 -0.22 -1.81 2.33 6.02 0.11 0.11 117.38 118.70 1pba n GLN 70 Ca -0.03 0.75 -0.32 0.00 -0.01 0.00 0.00 57.00 57.39 1pba n GLN 70 Cb 0.31 -1.11 0.04 0.00 1.02 0.00 0.00 30.24 30.51 1pba n GLN 70 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 1pba n ASN 71 N -4.62 6.56 -3.27 1.08 3.02 -1.11 -4.91 115.26 112.00 1pba n ASN 71 Ca 0.01 -3.78 -0.11 0.00 -0.03 0.00 0.00 54.58 50.66 1pba n ASN 71 Cb 0.13 -0.77 -0.02 0.00 -0.61 0.00 0.00 39.78 38.51 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 -0.71 -0.93 -2.38 3.52 2.13 0.12 -4.63 120.64 117.75 1pba n GLU 72 Ca 0.53 -0.06 -0.39 0.00 0.66 0.00 0.00 57.16 57.90 1pba n GLU 72 Cb 0.63 -0.93 -0.02 0.00 0.27 0.00 0.00 31.44 31.40 1pba n GLU 72 CO 0.00 0.00 0.00 -0.11 -0.41 0.00 0.00 177.13 176.61 1pba n LEU 73 N -2.19 4.49 0.00 4.31 7.94 -0.10 -4.76 117.00 126.68 1pba n LEU 73 Ca -0.09 -3.71 0.00 0.00 -1.11 0.00 0.00 56.01 51.10 1pba n LEU 73 Cb 0.22 -1.73 0.00 0.00 0.53 0.00 0.00 43.42 42.43 1pba n LEU 73 CO 0.27 -0.37 0.00 0.00 -1.11 0.00 0.00 177.39 176.18 1pba n GLN 74 N 8.25 0.00 -5.22 1.96 6.02 -1.26 -4.84 117.38 122.29 1pba n GLN 74 Ca 0.48 0.00 -0.31 0.00 -0.01 0.00 0.00 57.00 57.16 1pba n GLN 74 Cb 0.46 0.00 -0.16 0.00 1.02 0.00 0.00 30.24 31.56 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 2.33 -0.16 1.08 1.13 -1.26 -3.54 117.35 116.93 1pba s TYR 75 Ca 0.00 -0.43 0.01 0.00 -1.41 0.00 0.00 57.07 55.24 1pba s TYR 75 Cb 0.00 -1.48 0.01 0.00 -1.10 0.00 0.00 41.96 39.39 1pba s TYR 75 CO 0.00 -0.00 -0.19 -1.21 -2.51 0.00 0.00 175.55 171.64 1pba s GLU 76 N -0.74 3.06 -0.02 -3.49 8.01 -0.57 -4.99 118.70 119.97 1pba s GLU 76 Ca 0.10 -0.81 0.02 0.00 0.01 0.00 0.00 54.97 54.29 1pba s GLU 76 Cb -0.10 -2.55 0.00 0.00 -4.31 0.00 0.00 34.13 27.17 1pba s GLU 76 CO -0.00 -0.10 -0.06 0.08 0.01 0.00 0.00 175.26 175.19 1pba s VAL 77 N 1.04 0.54 0.00 2.63 1.01 -1.26 -1.96 120.40 122.39 1pba s VAL 77 Ca -0.01 -0.25 0.00 0.00 0.00 0.00 0.00 61.98 61.72 1pba s VAL 77 Cb -0.14 -0.48 0.00 0.00 0.00 0.00 0.00 36.38 35.75 1pba s VAL 77 CO -0.06 0.17 0.00 0.18 0.00 0.00 0.00 175.10 175.39 1pba n LEU 78 N 3.21 0.00 -3.15 3.92 4.32 -1.26 -5.06 117.00 118.99 1pba n LEU 78 Ca -0.17 0.00 -0.27 0.00 -0.02 0.00 0.00 56.01 55.55 1pba n LEU 78 Cb 0.56 0.00 -0.06 0.00 -1.62 0.00 0.00 43.42 42.30 1pba n LEU 78 CO 0.25 0.00 0.13 -0.38 -1.22 0.00 0.00 177.39 176.17 1pba n ILE 79 N 0.00 2.82 0.00 -0.08 5.41 -1.26 -4.71 119.36 121.54 1pba n ILE 79 Ca 0.00 -5.44 0.00 0.00 1.00 0.00 0.00 62.75 58.31 1pba n ILE 79 Cb 0.00 -1.70 0.00 0.00 -0.71 0.00 0.00 39.64 37.23 1pba n ILE 79 CO 0.00 0.00 0.00 -3.20 0.00 0.00 0.00 176.55 173.35 1pba n ASN 80 N 0.21 0.00 0.00 4.38 4.05 -1.26 -5.15 115.26 117.49 1pba n ASN 80 Ca 0.31 0.00 0.00 0.00 0.45 0.00 0.00 54.58 55.34 1pba n ASN 80 Cb 0.40 0.00 0.00 0.00 1.23 0.00 0.00 39.78 41.41 1pba n ASN 80 CO 0.00 0.00 0.00 -0.46 -3.05 0.00 0.00 177.26 173.75