#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 2.61 -1.35 4.41 4.02 -1.26 -5.02 115.29 118.71 1pba s HIS 2 Ca 0.00 -0.53 -0.16 0.00 1.02 0.00 0.00 55.06 55.39 1pba s HIS 2 Cb 0.00 -1.83 0.02 0.00 -1.02 0.00 0.00 32.58 29.75 1pba s HIS 2 CO 0.00 0.26 2.10 0.45 1.02 0.00 0.00 174.74 178.57 1pba n SER 3 N -1.17 3.88 0.00 1.40 2.88 -1.26 -2.45 113.62 116.90 1pba n SER 3 Ca -0.02 -2.83 0.00 0.00 -1.33 0.00 0.00 58.87 54.69 1pba n SER 3 Cb 0.64 -1.62 0.00 0.00 -0.75 0.00 0.00 64.21 62.48 1pba n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1pba n GLY 4 N 4.43 0.65 0.00 0.46 0.00 -1.26 -5.04 105.19 104.42 1pba n GLY 4 Ca 0.51 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.53 1pba n GLY 4 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1pba n GLU 5 N 0.00 0.00 -1.63 1.61 4.07 -1.03 -4.83 120.64 118.83 1pba n GLU 5 Ca 0.00 0.00 -0.19 0.00 -0.06 0.00 0.00 57.16 56.91 1pba n GLU 5 Cb 0.00 0.00 0.07 0.00 -0.06 0.00 0.00 31.44 31.45 1pba n GLU 5 CO 0.00 0.00 0.00 1.58 -0.06 0.00 0.00 177.13 178.65 1pba n HIS 6 N 0.00 2.29 0.31 4.31 -0.00 -1.26 -4.76 115.22 116.10 1pba n HIS 6 Ca 0.00 -2.16 -0.17 0.00 -0.00 0.00 0.00 57.72 55.39 1pba n HIS 6 Cb 0.00 -0.48 -0.08 0.00 -0.00 0.00 0.00 29.99 29.43 1pba n HIS 6 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 176.34 176.69 1pba h PHE 7 N 1.89 -0.79 -0.94 1.57 3.57 -2.01 -3.44 116.94 116.79 1pba h PHE 7 Ca 0.34 -0.01 -0.53 0.00 3.53 0.00 0.00 57.97 61.29 1pba h PHE 7 Cb 1.40 0.28 -0.03 0.00 2.79 0.00 0.00 35.95 40.38 1pba h PHE 7 CO 0.93 -0.47 -0.29 -2.00 -2.23 0.00 0.00 178.31 174.25 1pba s GLU 8 N -6.06 2.36 0.00 1.11 2.56 -1.26 -5.04 118.70 112.37 1pba s GLU 8 Ca -0.17 -1.78 0.00 0.00 0.00 0.00 0.00 54.97 53.02 1pba s GLU 8 Cb 0.04 -2.30 0.00 0.00 2.00 0.00 0.00 34.13 33.88 1pba s GLU 8 CO 0.63 -0.52 0.00 0.41 -0.56 0.00 0.00 175.26 175.22 1pba n GLY 9 N -1.78 -1.42 0.13 -1.50 0.00 -1.26 -4.93 105.19 94.42 1pba n GLY 9 Ca 0.03 -1.57 0.00 0.00 0.00 0.00 0.00 46.02 44.48 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 -1.33 0.00 -3.64 1.61 -0.58 -0.90 -4.88 120.64 110.92 1pba n GLU 10 Ca 0.00 0.00 -0.25 0.00 -0.42 0.00 0.00 57.16 56.49 1pba n GLU 10 Cb 0.00 0.00 -0.17 0.00 -0.57 0.00 0.00 31.44 30.70 1pba n GLU 10 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 1pba s LYS 11 N 0.00 0.13 -0.35 3.49 3.01 0.25 -4.97 119.74 121.30 1pba s LYS 11 Ca 0.00 -0.04 -0.08 0.00 -1.01 0.00 0.00 55.97 54.84 1pba s LYS 11 Cb 0.00 -1.61 0.03 0.00 -1.01 0.00 0.00 37.83 35.24 1pba s LYS 11 CO 0.00 -0.60 0.14 0.08 0.51 0.00 0.00 175.35 175.48 1pba s VAL 12 N 2.11 4.09 0.33 3.17 1.01 -1.26 -3.68 120.40 126.16 1pba s VAL 12 Ca 0.02 -0.98 0.00 0.00 0.00 0.00 0.00 61.98 61.03 1pba s VAL 12 Cb -0.15 -3.28 0.00 0.00 0.00 0.00 0.00 36.38 32.95 1pba s VAL 12 CO -0.08 -0.17 0.04 2.22 0.00 0.00 0.00 175.10 177.11 1pba n PHE 13 N 4.88 0.53 -4.27 5.22 -1.74 -1.24 -4.83 117.46 116.01 1pba n PHE 13 Ca -0.12 -1.60 -0.15 0.00 -0.56 0.00 0.00 57.45 55.02 1pba n PHE 13 Cb 0.46 -0.23 -0.10 0.00 1.52 0.00 0.00 39.48 41.13 1pba n PHE 13 CO 0.00 0.00 0.00 -0.98 -0.56 0.00 0.00 176.76 175.22 1pba s ARG 14 N -3.22 1.14 0.08 3.97 1.70 -1.03 -2.76 118.95 118.83 1pba s ARG 14 Ca 0.03 -1.52 0.03 0.00 -0.47 0.00 0.00 55.73 53.79 1pba s ARG 14 Cb -0.00 -0.54 -0.04 0.00 -0.57 0.00 0.00 34.95 33.80 1pba s ARG 14 CO 0.02 -0.01 0.08 0.08 -1.08 0.00 0.00 175.30 174.38 1pba s VAL 15 N -3.43 4.52 0.08 4.99 1.01 -0.61 -1.48 120.40 125.48 1pba s VAL 15 Ca 0.21 -0.78 -0.03 0.00 0.00 0.00 0.00 61.98 61.38 1pba s VAL 15 Cb 0.04 -3.18 -0.05 0.00 0.00 0.00 0.00 36.38 33.19 1pba s VAL 15 CO 0.03 0.12 0.28 0.20 0.00 0.00 0.00 175.10 175.73 1pba s ASN 16 N -2.41 6.44 -0.76 3.32 -0.87 -0.12 -0.02 114.94 120.51 1pba s ASN 16 Ca 0.29 0.45 0.02 0.00 -1.57 0.00 0.00 52.86 52.06 1pba s ASN 16 Cb -0.12 -2.04 0.19 0.00 -0.02 0.00 0.00 41.25 39.26 1pba s ASN 16 CO 0.22 0.14 0.59 -0.69 -2.57 0.00 0.00 177.10 174.79 1pba s VAL 17 N -1.52 3.49 -0.03 1.60 1.01 0.18 -4.72 120.40 120.42 1pba s VAL 17 Ca 0.35 -4.01 -0.24 0.00 0.00 0.00 0.00 61.98 58.08 1pba s VAL 17 Cb -0.13 -3.23 -0.18 0.00 0.00 0.00 0.00 36.38 32.84 1pba s VAL 17 CO 0.24 -1.02 1.13 -0.33 0.00 0.00 0.00 175.10 175.12 1pba h GLU 18 N 5.77 -0.14 0.00 2.72 3.07 -1.90 0.41 114.58 124.51 1pba h GLU 18 Ca 0.13 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 59.00 1pba h GLU 18 Cb 0.79 0.03 0.00 0.00 -0.84 0.00 0.00 28.75 28.74 1pba h GLU 18 CO 0.77 0.31 0.00 -0.40 -1.40 0.00 0.00 179.01 178.29 1pba n ASP 19 N -4.92 0.00 0.10 1.42 5.75 -1.26 -4.19 116.55 113.44 1pba n ASP 19 Ca -0.08 0.00 0.01 0.00 -0.01 0.00 0.00 54.79 54.70 1pba n ASP 19 Cb 0.26 0.00 0.33 0.00 -1.03 0.00 0.00 41.12 40.68 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 0.26 -0.28 0.11 3.07 -1.98 -3.26 114.58 112.50 1pba h GLU 20 Ca 0.00 -0.08 0.03 0.00 -0.50 0.00 0.00 59.36 58.81 1pba h GLU 20 Cb 0.00 -0.03 -0.04 0.00 -0.84 0.00 0.00 28.75 27.85 1pba h GLU 20 CO 0.00 0.47 -0.21 -0.97 -1.40 0.00 0.00 179.01 176.90 1pba h ASN 21 N 0.24 -0.74 -0.19 1.42 -0.00 -2.00 0.87 115.58 115.19 1pba h ASN 21 Ca 0.04 0.11 0.05 0.00 -0.00 0.00 0.00 56.30 56.49 1pba h ASN 21 Cb 0.52 0.32 -0.07 0.00 -0.00 0.00 0.00 38.32 39.09 1pba h ASN 21 CO 0.03 -0.10 -0.45 -0.78 -0.00 0.00 0.00 177.43 176.13 1pba h ASP 22 N -0.05 -1.43 -0.98 1.15 3.58 -1.86 -0.97 116.42 115.86 1pba h ASP 22 Ca 0.05 0.19 0.18 0.00 0.42 0.00 0.00 57.03 57.87 1pba h ASP 22 Cb 0.17 0.58 -0.18 0.00 1.72 0.00 0.00 39.33 41.63 1pba h ASP 22 CO -0.29 -0.43 -0.28 -0.38 -2.88 0.00 0.00 179.24 174.98 1pba n ILE 23 N -5.43 -0.44 0.34 2.25 5.41 -0.80 -0.06 119.36 120.62 1pba n ILE 23 Ca -0.04 2.26 -0.18 0.00 1.00 0.00 0.00 62.75 65.79 1pba n ILE 23 Cb 0.36 -3.08 -0.09 0.00 -0.71 0.00 0.00 39.64 36.12 1pba n ILE 23 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.55 176.83 1pba h SER 24 N 0.00 -0.92 0.10 4.38 0.02 0.45 0.25 113.55 117.82 1pba h SER 24 Ca 0.43 0.05 0.01 0.00 -0.84 0.00 0.00 61.79 61.45 1pba h SER 24 Cb 0.68 0.27 -0.02 0.00 0.14 0.00 0.00 62.40 63.47 1pba h SER 24 CO -1.00 -0.57 -0.15 -0.33 -1.14 0.00 0.00 176.83 173.64 1pba h GLU 25 N -0.91 -0.29 -0.84 3.45 3.07 -0.02 -0.06 114.58 118.98 1pba h GLU 25 Ca -0.07 0.02 0.01 0.00 -0.50 0.00 0.00 59.36 58.81 1pba h GLU 25 Cb 0.74 0.07 -0.04 0.00 -0.84 0.00 0.00 28.75 28.67 1pba h GLU 25 CO 0.07 -0.19 0.55 1.25 -1.40 0.00 0.00 179.01 179.29 1pba h LEU 26 N -0.30 0.97 -0.28 1.33 5.85 -0.42 -0.82 115.31 121.65 1pba h LEU 26 Ca 0.02 -0.03 0.07 0.00 0.84 0.00 0.00 57.88 58.78 1pba h LEU 26 Cb 0.31 -0.24 -0.07 0.00 0.37 0.00 0.00 40.66 41.03 1pba h LEU 26 CO -0.08 0.71 -0.22 0.45 -0.34 0.00 0.00 178.44 178.96 1pba h HIS 27 N 1.14 -0.59 -0.66 1.25 3.86 -0.00 0.55 115.15 120.71 1pba h HIS 27 Ca 0.31 0.04 0.19 0.00 -1.16 0.00 0.00 60.37 59.75 1pba h HIS 27 Cb -0.13 0.30 -0.03 0.00 1.06 0.00 0.00 27.41 28.62 1pba h HIS 27 CO -0.01 -0.30 0.64 1.49 0.86 0.00 0.00 177.93 180.60 1pba h GLU 28 N -0.21 0.00 -1.73 2.45 4.81 0.33 -1.54 114.58 118.69 1pba h GLU 28 Ca 0.15 0.00 -0.53 0.00 -0.13 0.00 0.00 59.36 58.85 1pba h GLU 28 Cb 0.44 0.00 -0.41 0.00 0.63 0.00 0.00 28.75 29.41 1pba h GLU 28 CO -0.40 0.00 -0.86 -0.11 -0.73 0.00 0.00 179.01 176.90 1pba n LEU 29 N -3.76 3.44 0.00 1.64 7.94 0.18 -4.90 117.00 121.53 1pba n LEU 29 Ca 0.13 -5.05 0.00 0.00 -1.11 0.00 0.00 56.01 49.99 1pba n LEU 29 Cb 0.88 -0.14 0.00 0.00 0.53 0.00 0.00 43.42 44.68 1pba n LEU 29 CO 0.30 2.16 0.00 0.00 -1.11 0.00 0.00 177.39 178.73 1pba n ALA 30 N -0.22 0.00 -1.64 1.96 0.00 -0.38 -4.87 120.51 115.36 1pba n ALA 30 Ca 0.29 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.33 1pba n ALA 30 Cb 0.61 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 20.04 1pba n ALA 30 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1pba n SER 31 N 0.00 7.75 0.00 0.00 3.41 -1.26 -3.78 113.62 119.74 1pba n SER 31 Ca 0.00 -2.82 0.00 0.00 -0.26 0.00 0.00 58.87 55.79 1pba n SER 31 Cb 0.00 -1.50 0.00 0.00 -0.26 0.00 0.00 64.21 62.45 1pba n SER 31 CO 0.00 0.00 0.00 1.07 -0.16 0.00 0.00 175.04 175.95 1pba n THR 32 N 3.15 0.00 -4.27 6.66 5.66 -1.26 -5.10 114.28 119.11 1pba n THR 32 Ca 0.68 0.00 -0.12 0.00 -3.05 0.00 0.00 64.05 61.56 1pba n THR 32 Cb 0.26 -0.52 -0.02 0.00 -1.55 0.00 0.00 70.33 68.50 1pba n THR 32 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 175.07 172.56 1pba n ARG 33 N -2.33 1.51 -1.21 1.09 1.74 -1.25 -5.00 116.66 111.21 1pba n ARG 33 Ca 0.00 -1.36 -0.32 0.00 -0.77 0.00 0.00 57.85 55.40 1pba n ARG 33 Cb 0.35 0.38 -0.06 0.00 -1.02 0.00 0.00 32.46 32.11 1pba n ARG 33 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 1pba n GLN 34 N -0.46 3.24 -3.93 5.56 3.00 -1.26 -4.77 117.38 118.77 1pba n GLN 34 Ca -0.07 -1.89 -0.34 0.00 -0.01 0.00 0.00 57.00 54.69 1pba n GLN 34 Cb 0.24 -2.60 -0.14 0.00 0.00 0.00 0.00 30.24 27.74 1pba n GLN 34 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.06 175.56 1pba s ILE 35 N 1.98 2.76 0.77 5.09 -1.16 -1.26 -4.82 121.20 124.56 1pba s ILE 35 Ca 0.68 -1.87 -0.15 0.00 -0.51 0.00 0.00 60.65 58.79 1pba s ILE 35 Cb 0.21 -2.80 0.02 0.00 0.61 0.00 0.00 42.46 40.50 1pba s ILE 35 CO -0.05 -0.39 0.84 0.47 -2.81 0.00 0.00 174.94 173.00 1pba n ASP 36 N 4.49 -0.16 -4.29 4.50 9.92 -1.26 -4.70 116.55 125.05 1pba n ASP 36 Ca -0.06 0.58 -0.28 0.00 -0.53 0.00 0.00 54.79 54.50 1pba n ASP 36 Cb 0.42 -1.36 -0.15 0.00 -0.64 0.00 0.00 41.12 39.40 1pba n ASP 36 CO 0.00 0.00 0.00 0.12 0.13 0.00 0.00 177.20 177.45 1pba s PHE 37 N -2.00 2.08 0.06 1.24 5.36 -1.26 0.35 117.98 123.81 1pba s PHE 37 Ca 0.69 -0.39 -0.02 0.00 -0.96 0.00 0.00 56.93 56.25 1pba s PHE 37 Cb -0.32 -1.28 -0.01 0.00 -0.34 0.00 0.00 43.02 41.08 1pba s PHE 37 CO 0.55 0.05 -0.03 0.91 -1.46 0.00 0.00 175.22 175.24 1pba n TRP 38 N 2.08 0.00 -4.18 10.12 7.02 0.12 -4.95 117.44 127.65 1pba n TRP 38 Ca -0.16 0.00 -0.14 0.00 -1.02 0.00 0.00 57.50 56.18 1pba n TRP 38 Cb 0.52 -0.04 -0.11 0.00 -2.42 0.00 0.00 31.31 29.27 1pba n TRP 38 CO 0.00 0.00 0.00 0.15 -2.02 0.00 0.00 177.69 175.82 1pba s LYS 39 N -1.91 0.87 -0.10 -0.99 1.02 -0.19 -4.81 119.74 113.64 1pba s LYS 39 Ca -0.02 -1.22 -0.07 0.00 0.02 0.00 0.00 55.97 54.67 1pba s LYS 39 Cb 0.00 -0.49 -0.02 0.00 -0.52 0.00 0.00 37.83 36.80 1pba s LYS 39 CO 0.04 0.06 -0.13 -0.35 -0.92 0.00 0.00 175.35 174.05 1pba n PRO 40 N 0.36 0.31 0.00 -1.68 -0.04 -1.26 -0.35 135.00 132.34 1pba n PRO 40 Ca -0.15 0.41 0.00 0.00 -0.04 0.00 0.00 63.50 63.72 1pba n PRO 40 Cb 0.59 -1.36 0.00 0.00 -0.04 0.00 0.00 33.50 32.68 1pba n PRO 40 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1pba n ASP 41 N -3.85 0.00 -2.94 3.54 8.00 -1.26 -4.99 116.55 115.05 1pba n ASP 41 Ca -0.05 0.00 -0.39 0.00 0.71 0.00 0.00 54.79 55.06 1pba n ASP 41 Cb 0.20 0.00 0.03 0.00 -0.02 0.00 0.00 41.12 41.33 1pba n ASP 41 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1pba n SER 42 N 0.00 7.25 -2.61 -2.24 7.64 -1.26 -4.85 113.62 117.54 1pba n SER 42 Ca 0.00 -3.82 -0.15 0.00 1.01 0.00 0.00 58.87 55.91 1pba n SER 42 Cb 0.00 -1.02 -0.03 0.00 -1.01 0.00 0.00 64.21 62.15 1pba n SER 42 CO 0.00 0.00 0.00 0.55 -3.01 0.00 0.00 175.04 172.58 1pba n VAL 43 N -0.49 0.00 0.05 0.44 3.14 -1.26 -4.67 118.33 115.54 1pba n VAL 43 Ca 0.52 0.00 0.01 0.00 -2.96 0.00 0.00 64.34 61.91 1pba n VAL 43 Cb 0.27 -0.18 -0.01 0.00 -1.06 0.00 0.00 33.84 32.87 1pba n VAL 43 CO 0.00 0.00 0.00 0.35 -6.46 0.00 0.00 176.83 170.72 1pba n THR 44 N -2.07 0.00 -0.17 1.55 -2.24 -1.26 -4.66 114.28 105.42 1pba n THR 44 Ca 0.04 -0.31 0.00 0.00 -2.27 0.00 0.00 64.05 61.52 1pba n THR 44 Cb 0.26 0.80 0.00 0.00 -2.10 0.00 0.00 70.33 69.29 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 -1.23 1.34 -1.71 -0.78 1.13 -1.26 -5.06 117.38 109.80 1pba n GLN 45 Ca 0.00 -1.01 -0.38 0.00 -1.94 0.00 0.00 57.00 53.67 1pba n GLN 45 Cb 0.03 -0.91 0.05 0.00 0.11 0.00 0.00 30.24 29.51 1pba n GLN 45 CO 0.00 0.00 0.00 -0.89 -1.44 0.00 0.00 177.06 174.73 1pba n ILE 46 N -0.27 3.92 -4.48 5.09 2.08 -1.26 -5.01 119.36 119.42 1pba n ILE 46 Ca 0.00 -0.50 -0.26 0.00 0.56 0.00 0.00 62.75 62.55 1pba n ILE 46 Cb 0.21 -1.51 -0.10 0.00 -0.75 0.00 0.00 39.64 37.48 1pba n ILE 46 CO 0.00 0.00 0.00 -0.54 0.56 0.00 0.00 176.55 176.57 1pba s LYS 47 N -2.89 1.95 0.88 0.38 -0.14 -1.26 -5.12 119.74 113.55 1pba s LYS 47 Ca 0.74 -1.93 -0.13 0.00 -1.36 0.00 0.00 55.97 53.29 1pba s LYS 47 Cb -0.42 -1.76 0.06 0.00 -1.68 0.00 0.00 37.83 34.03 1pba s LYS 47 CO 0.48 0.07 0.74 -2.30 -0.76 0.00 0.00 175.35 173.58 1pba n PRO 48 N -0.91 -0.14 -2.81 -1.68 -0.02 -1.26 -3.86 135.00 124.31 1pba n PRO 48 Ca -0.04 0.02 -0.09 0.00 -2.02 0.00 0.00 63.50 61.36 1pba n PRO 48 Cb 0.64 -2.08 0.03 0.00 -0.02 0.00 0.00 33.50 32.07 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 -3.50 -0.99 -4.03 6.00 8.25 0.14 -4.99 115.22 116.10 1pba n HIS 49 Ca 0.10 0.33 -0.13 0.00 -0.26 0.00 0.00 57.72 57.76 1pba n HIS 49 Cb 0.52 -2.47 -0.03 0.00 1.12 0.00 0.00 29.99 29.13 1pba n HIS 49 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1pba s SER 50 N -3.06 0.70 0.01 0.41 0.15 -1.22 -5.01 113.70 105.68 1pba s SER 50 Ca 0.19 -1.40 -0.02 0.00 0.70 0.00 0.00 55.95 55.42 1pba s SER 50 Cb -0.08 0.70 -0.01 0.00 -1.71 0.00 0.00 66.02 64.91 1pba s SER 50 CO 0.24 -1.37 0.03 0.42 1.20 0.00 0.00 173.24 173.76 1pba s THR 51 N -2.95 0.08 0.02 6.45 -4.23 -1.26 0.52 115.64 114.27 1pba s THR 51 Ca 0.27 -0.69 0.03 0.00 -1.18 0.00 0.00 61.69 60.12 1pba s THR 51 Cb -0.01 -0.28 -0.04 0.00 1.34 0.00 0.00 72.50 73.51 1pba s THR 51 CO 0.18 -0.38 -0.04 -0.69 -0.54 0.00 0.00 174.62 173.15 1pba s VAL 52 N -1.19 3.84 -0.51 2.29 1.01 0.97 -4.82 120.40 122.00 1pba s VAL 52 Ca -0.13 -0.79 -0.14 0.00 0.00 0.00 0.00 61.98 60.92 1pba s VAL 52 Cb -0.08 -2.72 0.12 0.00 0.00 0.00 0.00 36.38 33.71 1pba s VAL 52 CO -0.00 0.33 0.44 -1.81 0.00 0.00 0.00 175.10 174.05 1pba s ASP 53 N -1.65 6.03 0.39 3.32 1.01 0.52 -1.58 116.67 124.72 1pba s ASP 53 Ca 0.19 -1.75 0.04 0.00 0.71 0.00 0.00 52.55 51.75 1pba s ASP 53 Cb -0.11 -2.15 -0.03 0.00 1.01 0.00 0.00 42.92 41.65 1pba s ASP 53 CO 0.10 -0.78 0.16 0.72 0.21 0.00 0.00 175.17 175.59 1pba s PHE 54 N 1.54 1.76 0.09 4.23 -0.71 -1.11 0.15 117.98 123.92 1pba s PHE 54 Ca 0.04 -1.36 0.00 0.00 -1.04 0.00 0.00 56.93 54.57 1pba s PHE 54 Cb -0.28 -1.05 0.00 0.00 -1.21 0.00 0.00 43.02 40.48 1pba s PHE 54 CO 0.02 -0.42 0.00 2.89 -1.34 0.00 0.00 175.22 176.38 1pba n ARG 55 N -0.83 -0.50 0.00 1.99 1.85 0.16 -3.70 116.66 115.62 1pba n ARG 55 Ca -0.03 0.39 0.00 0.00 -1.00 0.00 0.00 57.85 57.21 1pba n ARG 55 Cb 0.64 -1.02 0.00 0.00 -1.05 0.00 0.00 32.46 31.04 1pba n ARG 55 CO 0.00 0.00 0.00 1.55 -0.01 0.00 0.00 177.63 179.17 1pba n VAL 56 N -2.72 0.00 -1.01 8.89 3.14 -1.24 -4.20 118.33 121.19 1pba n VAL 56 Ca -0.01 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.37 1pba n VAL 56 Cb 0.35 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 33.13 1pba n VAL 56 CO 0.00 0.00 0.00 0.29 -6.46 0.00 0.00 176.83 170.66 1pba n LYS 57 N 0.00 1.93 -0.10 1.45 5.02 -1.26 0.88 118.16 126.08 1pba n LYS 57 Ca 0.00 0.00 -0.24 0.00 -2.02 0.00 0.00 58.31 56.05 1pba n LYS 57 Cb 0.00 0.00 -0.12 0.00 -0.02 0.00 0.00 35.03 34.89 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 -3.00 1.03 0.00 7.82 0.00 -1.26 -4.27 120.51 120.83 1pba n ALA 58 Ca 0.00 -0.79 0.00 0.00 0.00 0.00 0.00 53.44 52.65 1pba n ALA 58 Cb 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 19.45 19.15 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 -4.01 0.00 -0.87 0.00 0.00 -1.26 -1.12 120.64 113.38 1pba n GLU 59 Ca -0.41 0.07 0.05 0.00 0.00 0.00 0.00 57.16 56.87 1pba n GLU 59 Cb 0.86 -1.53 0.12 0.00 0.00 0.00 0.00 31.44 30.89 1pba n GLU 59 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.13 176.73 1pba n ASP 60 N -0.93 1.39 -4.89 -1.84 5.75 -1.26 -5.06 116.55 109.71 1pba n ASP 60 Ca 0.00 -3.01 -0.21 0.00 -0.01 0.00 0.00 54.79 51.57 1pba n ASP 60 Cb 0.03 -0.41 -0.03 0.00 -1.03 0.00 0.00 41.12 39.68 1pba n ASP 60 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 1pba s ILE 61 N -1.80 2.66 0.00 2.12 1.01 -0.27 -4.10 121.20 120.81 1pba s ILE 61 Ca 0.33 -1.31 0.00 0.00 0.00 0.00 0.00 60.65 59.68 1pba s ILE 61 Cb 0.34 -2.97 0.00 0.00 0.01 0.00 0.00 42.46 39.84 1pba s ILE 61 CO -0.09 0.00 0.00 0.18 0.00 0.00 0.00 174.94 175.03 1pba n LEU 62 N -1.59 0.00 0.04 2.97 4.77 -1.26 -4.35 117.00 117.58 1pba n LEU 62 Ca 0.04 0.00 -0.12 0.00 -0.03 0.00 0.00 56.01 55.90 1pba n LEU 62 Cb 0.62 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.70 1pba n LEU 62 CO 0.42 0.00 0.30 0.00 -1.33 0.00 0.00 177.39 176.78 1pba h ALA 63 N 0.00 0.50 0.00 -1.18 0.00 -1.98 0.34 119.26 116.94 1pba h ALA 63 Ca 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 54.91 54.28 1pba h ALA 63 Cb 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1pba h ALA 63 CO 0.00 0.76 -0.09 0.28 0.00 0.00 0.00 179.25 180.20 1pba h VAL 64 N 0.31 0.00 0.02 0.00 2.07 -1.76 -0.29 116.25 116.60 1pba h VAL 64 Ca -0.05 -0.62 -0.27 0.00 0.82 0.00 0.00 66.70 66.59 1pba h VAL 64 Cb 1.38 1.56 -0.03 0.00 -1.52 0.00 0.00 31.29 32.68 1pba h VAL 64 CO 0.14 0.00 -1.48 -0.62 0.02 0.00 0.00 177.57 175.63 1pba n GLU 65 N -2.46 0.60 -0.13 1.57 4.71 -1.17 -3.88 120.64 119.88 1pba n GLU 65 Ca 0.05 0.50 -0.08 0.00 -0.01 0.00 0.00 57.16 57.62 1pba n GLU 65 Cb 0.46 -1.72 -0.02 0.00 -1.01 0.00 0.00 31.44 29.15 1pba n GLU 65 CO 0.00 0.00 0.00 0.22 0.09 0.00 0.00 177.13 177.44 1pba h ASP 66 N -0.83 -1.18 -0.89 1.62 3.58 -0.32 0.15 116.42 118.55 1pba h ASP 66 Ca -0.39 0.20 0.15 0.00 0.42 0.00 0.00 57.03 57.41 1pba h ASP 66 Cb 1.44 0.55 -0.15 0.00 1.72 0.00 0.00 39.33 42.89 1pba h ASP 66 CO -0.18 -0.33 -0.32 0.33 -2.88 0.00 0.00 179.24 175.86 1pba n PHE 67 N -5.42 0.10 -0.23 0.28 7.35 -0.12 0.15 117.46 119.57 1pba n PHE 67 Ca 0.01 1.09 0.02 0.00 -0.76 0.00 0.00 57.45 57.82 1pba n PHE 67 Cb 0.34 -0.88 0.26 0.00 0.35 0.00 0.00 39.48 39.56 1pba n PHE 67 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 1pba h LEU 68 N 0.00 0.83 0.26 -2.13 3.38 -1.09 -3.15 115.31 113.41 1pba h LEU 68 Ca 0.34 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.28 1pba h LEU 68 Cb 0.56 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.12 1pba h LEU 68 CO -0.89 0.58 -0.12 -0.33 0.09 0.00 0.00 178.44 177.77 1pba h GLU 69 N 0.97 -0.33 -1.26 1.13 3.07 0.18 0.08 114.58 118.42 1pba h GLU 69 Ca 0.30 0.02 0.41 0.00 -0.50 0.00 0.00 59.36 59.60 1pba h GLU 69 Cb 0.01 0.08 -0.13 0.00 -0.84 0.00 0.00 28.75 27.87 1pba h GLU 69 CO -0.08 0.01 0.80 -0.56 -1.40 0.00 0.00 179.01 177.78 1pba h GLN 70 N -0.93 0.12 -1.12 2.33 3.07 -0.71 0.26 115.11 118.13 1pba h GLN 70 Ca -0.04 -0.01 -0.60 0.00 0.09 0.00 0.00 58.65 58.09 1pba h GLN 70 Cb 0.49 -0.03 -0.39 0.00 0.08 0.00 0.00 27.48 27.64 1pba h GLN 70 CO 0.06 0.08 -0.32 0.27 0.09 0.00 0.00 178.83 179.00 1pba n ASN 71 N -4.74 5.60 -2.08 0.06 0.23 -1.20 -4.97 115.26 108.17 1pba n ASN 71 Ca 0.36 -3.76 0.00 0.00 -0.53 0.00 0.00 54.58 50.65 1pba n ASN 71 Cb 1.34 -0.55 0.00 0.00 -2.08 0.00 0.00 39.78 38.49 1pba n ASN 71 CO 0.00 0.00 0.00 -1.84 -0.93 0.00 0.00 177.26 174.49 1pba n GLU 72 N -0.67 -0.41 -2.29 -3.83 0.00 0.91 -4.84 120.64 109.51 1pba n GLU 72 Ca 0.47 -0.20 -0.20 0.00 0.00 0.00 0.00 57.16 57.22 1pba n GLU 72 Cb 0.76 0.36 0.11 0.00 0.00 0.00 0.00 31.44 32.68 1pba n GLU 72 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.13 177.02 1pba n LEU 73 N -0.49 0.00 -4.37 -1.84 7.94 0.01 -5.04 117.00 113.20 1pba n LEU 73 Ca 0.00 -1.82 -0.31 0.00 -1.11 0.00 0.00 56.01 52.77 1pba n LEU 73 Cb 0.00 -0.57 -0.14 0.00 0.53 0.00 0.00 43.42 43.23 1pba n LEU 73 CO 0.00 -0.94 -0.54 -1.10 -1.11 0.00 0.00 177.39 173.70 1pba s GLN 74 N -4.78 2.03 0.00 1.96 -0.21 -1.26 -4.89 119.66 112.51 1pba s GLN 74 Ca 0.58 -0.98 -0.24 0.00 0.02 0.00 0.00 55.36 54.74 1pba s GLN 74 Cb -0.03 -2.09 0.05 0.00 1.00 0.00 0.00 33.01 31.94 1pba s GLN 74 CO 0.39 0.54 0.53 1.52 -2.12 0.00 0.00 175.29 176.15 1pba s TYR 75 N -0.77 -0.45 0.13 0.91 1.13 -1.26 -0.95 117.35 116.09 1pba s TYR 75 Ca 0.12 0.65 -0.01 0.00 -1.41 0.00 0.00 57.07 56.42 1pba s TYR 75 Cb -0.10 0.31 -0.04 0.00 -1.10 0.00 0.00 41.96 41.03 1pba s TYR 75 CO 0.02 -0.58 0.06 -1.21 -2.51 0.00 0.00 175.55 171.33 1pba s GLU 76 N -1.78 0.91 -0.24 -3.49 2.02 -0.55 -4.92 118.70 110.66 1pba s GLU 76 Ca -0.09 -1.42 0.01 0.00 0.02 0.00 0.00 54.97 53.49 1pba s GLU 76 Cb -0.01 0.24 0.06 0.00 0.10 0.00 0.00 34.13 34.52 1pba s GLU 76 CO 0.04 -0.25 -0.08 0.08 0.02 0.00 0.00 175.26 175.07 1pba s VAL 77 N -4.04 1.71 0.00 2.63 1.01 -1.26 -2.46 120.40 117.99 1pba s VAL 77 Ca 0.23 -1.29 0.00 0.00 0.00 0.00 0.00 61.98 60.92 1pba s VAL 77 Cb 0.07 -1.91 0.00 0.00 0.00 0.00 0.00 36.38 34.55 1pba s VAL 77 CO 0.01 -0.04 0.00 0.18 0.00 0.00 0.00 175.10 175.25 1pba n LEU 78 N 4.61 0.00 -0.01 3.92 4.32 -1.26 -5.00 117.00 123.59 1pba n LEU 78 Ca -0.13 0.00 -0.07 0.00 -0.02 0.00 0.00 56.01 55.79 1pba n LEU 78 Cb 0.44 0.00 0.11 0.00 -1.62 0.00 0.00 43.42 42.34 1pba n LEU 78 CO 0.19 0.00 0.59 0.40 -1.22 0.00 0.00 177.39 177.35 1pba h ILE 79 N 0.00 1.30 0.00 -0.08 2.04 -1.98 -3.47 117.51 115.32 1pba h ILE 79 Ca 0.00 -1.57 0.00 0.00 1.00 0.00 0.00 64.86 64.29 1pba h ILE 79 Cb 0.00 1.56 0.00 0.00 -0.74 0.00 0.00 36.82 37.64 1pba h ILE 79 CO 0.00 0.50 0.00 -3.20 0.00 0.00 0.00 178.15 175.45 1pba n ASN 80 N -4.03 0.00 -0.44 1.72 2.85 -1.26 -5.09 115.26 109.02 1pba n ASN 80 Ca -0.02 0.00 0.05 0.00 -0.11 0.00 0.00 54.58 54.51 1pba n ASN 80 Cb 0.52 0.00 0.05 0.00 1.24 0.00 0.00 39.78 41.58 1pba n ASN 80 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95