#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bia s ASP 4 N 0.00 6.96 -0.10 1.62 1.01 -1.26 -4.93 116.67 119.97 3bia s ASP 4 Ca 0.00 2.08 0.02 0.00 0.71 0.00 0.00 52.55 55.37 3bia s ASP 4 Cb 0.00 -2.60 -0.01 0.00 1.01 0.00 0.00 42.92 41.32 3bia s ASP 4 CO 0.00 -0.35 -0.18 -0.89 0.21 0.00 0.00 175.17 173.96 3bia s THR 5 N -1.51 2.64 -0.13 -1.27 2.01 -1.26 -2.38 115.64 113.74 3bia s THR 5 Ca 0.53 -0.82 -0.02 0.00 0.31 0.00 0.00 61.69 61.69 3bia s THR 5 Cb -0.25 -2.06 -0.03 0.00 0.01 0.00 0.00 72.50 70.18 3bia s THR 5 CO 0.31 0.55 -0.05 -0.63 -0.69 0.00 0.00 174.62 174.10 3bia s ILE 6 N 0.16 3.77 -0.15 1.82 -1.09 -0.28 -5.01 121.20 120.43 3bia s ILE 6 Ca -0.10 -0.42 -0.03 0.00 -2.23 0.00 0.00 60.65 57.87 3bia s ILE 6 Cb -0.16 -2.61 -0.03 0.00 -1.58 0.00 0.00 42.46 38.09 3bia s ILE 6 CO 0.06 0.53 -0.06 -0.63 -1.23 0.00 0.00 174.94 173.61 3bia s ILE 7 N 0.01 3.74 0.36 2.92 -1.09 -1.26 -0.91 121.20 124.96 3bia s ILE 7 Ca -0.00 -0.42 0.07 0.00 -2.23 0.00 0.00 60.65 58.07 3bia s ILE 7 Cb -0.13 -2.62 -0.03 0.00 -1.58 0.00 0.00 42.46 38.10 3bia s ILE 7 CO 0.03 0.51 0.25 0.61 -1.23 0.00 0.00 174.94 175.11 3bia n GLY 8 N 3.45 2.98 3.73 6.18 0.00 -0.66 -5.00 105.19 115.87 3bia n GLY 8 Ca -0.18 -1.95 -0.35 0.00 0.00 0.00 0.00 46.02 43.54 3bia n GLY 8 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3bia s PHE 9 N -3.31 3.30 0.27 1.61 0.08 -1.26 -1.43 117.98 117.25 3bia s PHE 9 Ca 0.36 0.28 -0.30 0.00 0.12 0.00 0.00 56.93 57.38 3bia s PHE 9 Cb 0.02 -1.87 -0.13 0.00 -0.57 0.00 0.00 43.02 40.47 3bia s PHE 9 CO 0.25 0.51 1.40 1.28 -0.10 0.00 0.00 175.22 178.56 3bia n LEU 10 N 2.25 3.37 0.00 -0.37 4.32 0.11 -1.96 117.00 124.73 3bia n LEU 10 Ca -0.19 1.16 0.00 0.00 -0.02 0.00 0.00 56.01 56.96 3bia n LEU 10 Cb 0.54 -1.46 0.00 0.00 -1.62 0.00 0.00 43.42 40.88 3bia n LEU 10 CO 0.30 -0.41 0.00 0.61 -1.22 0.00 0.00 177.39 176.67 3bia n GLY 11 N 1.80 1.65 3.59 -0.72 0.00 0.23 -4.85 105.19 106.88 3bia n GLY 11 Ca 0.09 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.88 3bia n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3bia s GLN 12 N -0.14 2.09 0.69 1.61 -1.52 -0.83 -4.54 119.66 117.03 3bia s GLN 12 Ca 0.00 -1.53 -0.11 0.00 -1.95 0.00 0.00 55.36 51.77 3bia s GLN 12 Cb 0.00 -2.03 0.01 0.00 -0.22 0.00 0.00 33.01 30.76 3bia s GLN 12 CO 0.00 0.35 1.07 -1.25 -0.25 0.00 0.00 175.29 175.21 3bia s PRO 13 N -3.61 2.96 0.13 2.91 0.04 -1.26 -1.40 135.00 134.76 3bia s PRO 13 Ca 0.31 0.72 0.05 0.00 0.04 0.00 0.00 61.00 62.12 3bia s PRO 13 Cb -0.06 -2.01 -0.04 0.00 0.04 0.00 0.00 34.50 32.43 3bia s PRO 13 CO 0.18 -1.02 -0.13 0.14 0.04 0.00 0.00 177.00 176.21 3bia s VAL 14 N -3.18 1.28 -0.19 -0.36 -7.23 -0.24 -4.74 120.40 105.73 3bia s VAL 14 Ca 0.58 -1.81 0.01 0.00 -1.81 0.00 0.00 61.98 58.94 3bia s VAL 14 Cb -0.12 -1.61 0.02 0.00 0.56 0.00 0.00 36.38 35.23 3bia s VAL 14 CO 0.54 -0.52 -0.17 -0.89 -0.31 0.00 0.00 175.10 173.75 3bia s THR 15 N -2.48 2.24 -0.23 5.32 2.01 -1.26 -1.02 115.64 120.22 3bia s THR 15 Ca 0.11 -0.96 -0.19 0.00 0.31 0.00 0.00 61.69 60.96 3bia s THR 15 Cb -0.03 -1.99 -0.03 0.00 0.01 0.00 0.00 72.50 70.46 3bia s THR 15 CO 0.02 0.46 0.56 -0.76 -0.69 0.00 0.00 174.62 174.22 3bia s LEU 16 N 1.29 4.09 0.16 4.42 1.43 0.16 -4.93 118.68 125.30 3bia s LEU 16 Ca 0.04 0.66 -0.30 0.00 -1.03 0.00 0.00 54.13 53.49 3bia s LEU 16 Cb -0.14 -2.76 -0.07 0.00 0.03 0.00 0.00 46.19 43.25 3bia s LEU 16 CO -0.11 -0.28 0.98 -2.16 0.23 0.00 0.00 176.35 175.01 3bia s PRO 17 N 2.12 4.73 -0.28 1.29 0.04 -1.26 -0.56 135.00 141.08 3bia s PRO 17 Ca 0.24 1.50 -0.17 0.00 0.04 0.00 0.00 61.00 62.61 3bia s PRO 17 Cb -0.16 -3.34 0.10 0.00 0.04 0.00 0.00 34.50 31.15 3bia s PRO 17 CO 0.09 0.28 0.79 0.00 0.04 0.00 0.00 177.00 178.20 3bia s HIS 19 N 1.37 -0.24 -0.28 0.00 -3.43 -1.26 -1.71 115.29 109.75 3bia s HIS 19 Ca -0.08 0.37 -0.01 0.00 -0.80 0.00 0.00 55.06 54.54 3bia s HIS 19 Cb -0.05 0.14 0.09 0.00 -1.43 0.00 0.00 32.58 31.33 3bia s HIS 19 CO -0.16 -0.42 0.06 -0.47 -2.00 0.00 0.00 174.74 171.75 3bia s TYR 20 N -1.33 1.79 0.20 0.38 5.04 -0.05 -5.00 117.35 118.39 3bia s TYR 20 Ca -0.13 -1.63 -0.10 0.00 -2.44 0.00 0.00 57.07 52.77 3bia s TYR 20 Cb -0.05 -1.62 0.21 0.00 0.35 0.00 0.00 41.96 40.85 3bia s TYR 20 CO 0.05 -0.81 1.81 -0.07 -1.34 0.00 0.00 175.55 175.19 3bia h LEU 21 N 8.07 0.56 -1.75 6.97 4.07 -1.85 -2.59 115.31 128.80 3bia h LEU 21 Ca -0.14 0.02 -0.01 0.00 0.08 0.00 0.00 57.88 57.83 3bia h LEU 21 Cb 1.05 -0.09 -0.00 0.00 1.08 0.00 0.00 40.66 42.69 3bia h LEU 21 CO 0.44 0.37 0.01 -1.54 -1.08 0.00 0.00 178.44 176.64 3bia n SER 22 N -4.77 2.35 -4.57 -0.43 3.41 -1.26 -4.89 113.62 103.46 3bia n SER 22 Ca 0.08 -2.26 -0.50 0.00 -0.26 0.00 0.00 58.87 55.92 3bia n SER 22 Cb 0.15 -0.55 -0.04 0.00 -0.26 0.00 0.00 64.21 63.50 3bia n SER 22 CO 0.00 0.00 0.00 1.87 -0.16 0.00 0.00 175.04 176.75 3bia n TRP 23 N 0.16 1.19 -5.03 7.33 -0.00 -0.98 -4.98 117.44 115.14 3bia n TRP 23 Ca 0.08 0.71 -0.30 0.00 -0.00 0.00 0.00 57.50 58.00 3bia n TRP 23 Cb 0.53 -2.26 -0.17 0.00 -0.00 0.00 0.00 31.31 29.41 3bia n TRP 23 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 177.69 178.14 3bia s SER 24 N -0.02 2.67 0.41 5.87 0.15 -1.26 -4.86 113.70 116.66 3bia s SER 24 Ca 0.75 -0.47 0.19 0.00 0.70 0.00 0.00 55.95 57.11 3bia s SER 24 Cb -0.89 -1.17 0.90 0.00 -1.71 0.00 0.00 66.02 63.16 3bia s SER 24 CO 0.52 0.13 1.86 1.56 1.20 0.00 0.00 173.24 178.51 3bia h GLN 25 N 6.72 0.00 0.00 5.44 4.20 -1.85 0.73 115.11 130.36 3bia h GLN 25 Ca -0.24 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.47 3bia h GLN 25 Cb 1.22 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.00 3bia h GLN 25 CO 0.47 0.30 -0.95 -1.13 -0.67 0.00 0.00 178.83 176.86 3bia n SER 26 N -3.75 0.73 -0.03 1.46 3.41 -1.26 -4.00 113.62 110.17 3bia n SER 26 Ca -0.01 0.16 -0.04 0.00 -0.26 0.00 0.00 58.87 58.72 3bia n SER 26 Cb 0.40 0.49 -0.04 0.00 -0.26 0.00 0.00 64.21 64.81 3bia n SER 26 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 3bia n ARG 27 N -2.38 1.21 -3.80 4.33 1.74 -1.09 -5.04 116.66 111.64 3bia n ARG 27 Ca 0.01 0.03 -0.27 0.00 -0.77 0.00 0.00 57.85 56.85 3bia n ARG 27 Cb 0.50 -1.15 -0.03 0.00 -1.02 0.00 0.00 32.46 30.76 3bia n ARG 27 CO 0.00 0.00 0.00 -0.80 -1.52 0.00 0.00 177.63 175.31 3bia s ASN 28 N -4.35 6.36 0.21 0.55 -0.87 0.23 -4.36 114.94 112.71 3bia s ASN 28 Ca -0.07 0.30 -0.13 0.00 -1.57 0.00 0.00 52.86 51.39 3bia s ASN 28 Cb 0.02 -1.97 0.00 0.00 -0.02 0.00 0.00 41.25 39.29 3bia s ASN 28 CO 0.19 -0.01 0.43 -0.94 -2.57 0.00 0.00 177.10 174.21 3bia s SER 29 N -3.22 -0.10 0.13 -1.22 1.04 -1.19 -2.82 113.70 106.32 3bia s SER 29 Ca 0.37 -0.80 -0.14 0.00 0.48 0.00 0.00 55.95 55.85 3bia s SER 29 Cb -0.11 0.54 0.02 0.00 0.10 0.00 0.00 66.02 66.58 3bia s SER 29 CO 0.29 -1.05 0.36 0.00 0.98 0.00 0.00 173.24 173.82 3bia s MET 30 N -3.97 1.07 0.04 4.02 0.23 -1.22 0.16 119.30 119.63 3bia s MET 30 Ca 0.18 -0.82 -0.01 0.00 -1.03 0.00 0.00 55.69 54.01 3bia s MET 30 Cb 0.00 0.44 -0.03 0.00 -1.53 0.00 0.00 34.83 33.71 3bia s MET 30 CO 0.04 -0.41 -0.02 0.00 -2.03 0.00 0.00 175.02 172.59 3bia s TRP 32 N -3.00 2.78 0.24 0.00 0.52 0.18 -1.28 118.94 118.38 3bia s TRP 32 Ca -0.02 -0.16 0.01 0.00 0.02 0.00 0.00 56.10 55.95 3bia s TRP 32 Cb 0.01 -1.68 -0.04 0.00 -1.15 0.00 0.00 33.47 30.62 3bia s TRP 32 CO -0.07 0.18 0.18 0.20 0.02 0.00 0.00 176.95 177.46 3bia s GLY 33 N -0.62 1.69 0.12 0.98 0.00 -0.44 -0.38 107.32 108.67 3bia s GLY 33 Ca 0.09 -1.80 -0.18 0.00 0.00 0.00 0.00 44.72 42.83 3bia s GLY 33 CO 0.01 -1.41 0.60 0.54 0.00 0.00 0.00 173.10 172.84 3bia s LYS 34 N -3.94 4.17 0.00 2.90 1.02 -1.00 -0.41 119.74 122.48 3bia s LYS 34 Ca 0.39 0.71 0.00 0.00 0.02 0.00 0.00 55.97 57.10 3bia s LYS 34 Cb 0.05 -3.11 0.00 0.00 -0.52 0.00 0.00 37.83 34.26 3bia s LYS 34 CO 0.17 0.56 0.00 0.41 -0.92 0.00 0.00 175.35 175.56 3bia n GLY 35 N 1.32 -1.18 3.68 -3.33 0.00 0.63 -4.49 105.19 101.84 3bia n GLY 35 Ca -0.08 -1.62 -0.39 0.00 0.00 0.00 0.00 46.02 43.94 3bia n GLY 35 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3bia n SER 36 N -1.87 1.89 -4.69 1.61 7.64 -1.26 -2.86 113.62 114.07 3bia n SER 36 Ca 0.00 0.94 -0.42 0.00 1.01 0.00 0.00 58.87 60.40 3bia n SER 36 Cb 0.00 -1.48 -0.03 0.00 -1.01 0.00 0.00 64.21 61.69 3bia n SER 36 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3bia n PRO 38 N 5.94 -0.01 -0.27 0.00 -0.04 -1.26 -4.98 135.00 134.38 3bia n PRO 38 Ca 0.18 -0.44 0.04 0.00 -0.04 0.00 0.00 63.50 63.25 3bia n PRO 38 Cb 0.38 -0.22 0.18 0.00 -0.04 0.00 0.00 33.50 33.80 3bia n PRO 38 CO 0.00 0.00 0.00 -0.91 -0.04 0.00 0.00 175.50 174.55 3bia h ASN 39 N -0.26 0.43 -5.05 3.54 -0.26 -2.03 -3.44 115.58 108.50 3bia h ASN 39 Ca -0.08 0.08 -0.12 0.00 -0.56 0.00 0.00 56.30 55.63 3bia h ASN 39 Cb 0.23 0.02 -0.18 0.00 -1.06 0.00 0.00 38.32 37.33 3bia h ASN 39 CO 0.06 0.21 -0.42 -0.94 -1.06 0.00 0.00 177.43 175.28 3bia s SER 40 N -5.44 0.04 0.84 5.81 1.04 -1.26 -4.96 113.70 109.77 3bia s SER 40 Ca -0.12 -0.34 0.00 0.00 0.48 0.00 0.00 55.95 55.97 3bia s SER 40 Cb 0.20 0.27 0.00 0.00 0.10 0.00 0.00 66.02 66.59 3bia s SER 40 CO 0.77 -0.52 0.00 0.29 0.98 0.00 0.00 173.24 174.76 3bia n LYS 41 N 0.85 0.00 -5.08 4.02 5.02 -1.26 -4.74 118.16 116.96 3bia n LYS 41 Ca -0.20 0.00 -0.30 0.00 -2.02 0.00 0.00 58.31 55.80 3bia n LYS 41 Cb 0.58 0.00 -0.17 0.00 -0.02 0.00 0.00 35.03 35.43 3bia n LYS 41 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3bia s ASN 43 N 0.17 6.15 -1.29 0.00 0.01 -1.26 -4.04 114.94 114.68 3bia s ASN 43 Ca -0.11 1.97 -0.24 0.00 -0.71 0.00 0.00 52.86 53.78 3bia s ASN 43 Cb -0.15 -2.56 0.03 0.00 0.41 0.00 0.00 41.25 38.97 3bia s ASN 43 CO 0.05 -0.91 0.53 0.00 -1.51 0.00 0.00 177.10 175.26 3bia n ALA 44 N -1.14 -2.44 -1.79 0.60 0.00 -1.26 -2.37 120.51 112.11 3bia n ALA 44 Ca 0.10 -0.49 -0.42 0.00 0.00 0.00 0.00 53.44 52.63 3bia n ALA 44 Cb 0.52 -2.35 -0.02 0.00 0.00 0.00 0.00 19.45 17.60 3bia n ALA 44 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 3bia s GLU 45 N -7.20 4.16 -0.15 0.00 2.12 -1.26 -2.53 118.70 113.84 3bia s GLU 45 Ca 0.36 2.52 0.12 0.00 0.36 0.00 0.00 54.97 58.32 3bia s GLU 45 Cb -0.18 -3.07 -0.17 0.00 0.26 0.00 0.00 34.13 30.96 3bia s GLU 45 CO 0.96 -0.63 0.02 1.28 -0.54 0.00 0.00 175.26 176.35 3bia n LEU 46 N 2.94 0.40 -3.60 2.70 4.77 0.49 -4.54 117.00 120.16 3bia n LEU 46 Ca 0.11 -0.01 -0.15 0.00 -0.03 0.00 0.00 56.01 55.93 3bia n LEU 46 Cb 0.37 0.23 -0.07 0.00 -2.33 0.00 0.00 43.42 41.62 3bia n LEU 46 CO 0.63 0.42 0.47 -0.22 -1.33 0.00 0.00 177.39 177.36 3bia s LEU 47 N -5.22 -0.68 -0.00 2.23 0.20 -1.17 -0.25 118.68 113.79 3bia s LEU 47 Ca -0.10 1.16 -0.00 0.00 0.69 0.00 0.00 54.13 55.88 3bia s LEU 47 Cb 0.05 2.41 -0.00 0.00 -0.43 0.00 0.00 46.19 48.22 3bia s LEU 47 CO 0.58 -0.34 0.01 -0.60 -0.29 0.00 0.00 176.35 175.70 3bia s ARG 48 N -0.12 0.04 0.29 1.98 3.52 -0.21 -0.65 118.95 123.79 3bia s ARG 48 Ca -0.03 -0.05 0.10 0.00 -0.13 0.00 0.00 55.73 55.63 3bia s ARG 48 Cb -0.03 0.01 -0.05 0.00 -1.56 0.00 0.00 34.95 33.32 3bia s ARG 48 CO 0.03 -0.01 -0.03 0.95 -0.81 0.00 0.00 175.30 175.43 3bia s THR 49 N -0.13 3.10 0.00 4.11 -4.23 -0.01 -1.06 115.64 117.41 3bia s THR 49 Ca -0.01 -2.01 0.00 0.00 -1.18 0.00 0.00 61.69 58.48 3bia s THR 49 Cb -0.01 -2.73 0.00 0.00 1.34 0.00 0.00 72.50 71.10 3bia s THR 49 CO -0.00 -0.34 0.00 -0.90 -0.54 0.00 0.00 174.62 172.84 3bia n ASP 50 N -0.86 0.00 0.20 3.99 5.68 -0.33 -3.43 116.55 121.80 3bia n ASP 50 Ca -0.06 0.00 0.14 0.00 -0.50 0.00 0.00 54.79 54.38 3bia n ASP 50 Cb 0.60 0.00 0.56 0.00 -1.14 0.00 0.00 41.12 41.14 3bia n ASP 50 CO 0.00 0.00 0.00 1.23 -1.33 0.00 0.00 177.20 177.10 3bia h GLY 51 N 0.00 0.00 0.00 6.12 0.00 -1.65 -3.39 103.07 104.15 3bia h GLY 51 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3bia h GLY 51 CO 0.00 0.00 -0.75 2.41 0.00 0.00 0.00 176.54 178.20 3bia n THR 52 N -2.67 0.00 -3.72 4.70 -1.04 -1.26 -4.03 114.28 106.25 3bia n THR 52 Ca 0.02 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 61.92 3bia n THR 52 Cb 0.29 -0.61 -0.06 0.00 -1.82 0.00 0.00 70.33 68.13 3bia n THR 52 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 3bia s ARG 53 N -1.75 0.90 0.11 -2.82 3.52 -1.26 -4.20 118.95 113.45 3bia s ARG 53 Ca 0.00 -0.60 -0.31 0.00 -0.13 0.00 0.00 55.73 54.69 3bia s ARG 53 Cb 0.00 0.39 -0.10 0.00 -1.56 0.00 0.00 34.95 33.68 3bia s ARG 53 CO 0.00 -0.31 1.83 0.42 -0.81 0.00 0.00 175.30 176.42 3bia s ILE 54 N -3.06 2.60 -0.27 4.11 1.01 -1.26 -1.18 121.20 123.14 3bia s ILE 54 Ca -0.01 0.08 0.08 0.00 0.00 0.00 0.00 60.65 60.79 3bia s ILE 54 Cb 0.01 -3.05 -0.09 0.00 0.01 0.00 0.00 42.46 39.34 3bia s ILE 54 CO -0.07 -0.00 0.29 2.30 0.00 0.00 0.00 174.94 177.46 3bia n ILE 55 N 4.78 0.00 -3.55 2.92 -5.35 -0.22 -4.90 119.36 113.04 3bia n ILE 55 Ca 0.18 -0.29 -0.17 0.00 -0.27 0.00 0.00 62.75 62.20 3bia n ILE 55 Cb 0.38 0.83 -0.06 0.00 -1.74 0.00 0.00 39.64 39.06 3bia n ILE 55 CO 0.00 0.00 0.00 -0.55 -1.76 0.00 0.00 176.55 174.24 3bia s SER 56 N -2.01 -0.58 -0.27 7.28 0.15 -1.10 -5.02 113.70 112.14 3bia s SER 56 Ca 0.01 0.56 -0.22 0.00 0.70 0.00 0.00 55.95 57.00 3bia s SER 56 Cb 0.06 0.51 0.08 0.00 -1.71 0.00 0.00 66.02 64.95 3bia s SER 56 CO 0.32 -0.62 0.73 -0.60 1.20 0.00 0.00 173.24 174.26 3bia s ARG 57 N -1.46 0.78 0.18 5.44 3.52 -1.26 -1.05 118.95 125.10 3bia s ARG 57 Ca -0.10 1.05 -0.12 0.00 -0.13 0.00 0.00 55.73 56.43 3bia s ARG 57 Cb -0.01 0.31 0.09 0.00 -1.56 0.00 0.00 34.95 33.79 3bia s ARG 57 CO 0.07 -0.11 1.79 -0.22 -0.81 0.00 0.00 175.30 176.01 3bia h LYS 58 N 5.62 0.86 -2.56 5.12 3.64 -0.86 -3.48 116.57 124.91 3bia h LYS 58 Ca -0.29 -0.11 0.14 0.00 -1.27 0.00 0.00 60.65 59.12 3bia h LYS 58 Cb 1.18 -0.17 -0.04 0.00 -0.41 0.00 0.00 32.23 32.80 3bia h LYS 58 CO 0.09 0.66 0.53 -1.54 -2.27 0.00 0.00 179.45 176.92 3bia s SER 59 N -5.94 -0.02 0.00 4.20 1.04 -1.26 -5.02 113.70 106.70 3bia s SER 59 Ca -0.13 -0.70 0.18 0.00 0.48 0.00 0.00 55.95 55.78 3bia s SER 59 Cb 0.13 0.54 0.99 0.00 0.10 0.00 0.00 66.02 67.78 3bia s SER 59 CO 0.78 -1.07 1.48 0.35 0.98 0.00 0.00 173.24 175.76 3bia n THR 60 N -0.65 0.18 0.28 2.02 -2.24 -1.26 -2.28 114.28 110.32 3bia n THR 60 Ca -0.04 0.04 0.16 0.00 -2.27 0.00 0.00 64.05 61.95 3bia n THR 60 Cb 0.60 -0.77 0.73 0.00 -2.10 0.00 0.00 70.33 68.80 3bia n THR 60 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 3bia h LYS 61 N 0.00 0.00 -5.56 -0.78 3.64 -1.95 -3.44 116.57 108.48 3bia h LYS 61 Ca 0.00 0.00 -0.66 0.00 -1.27 0.00 0.00 60.65 58.72 3bia h LYS 61 Cb 0.06 0.00 -0.25 0.00 -0.41 0.00 0.00 32.23 31.62 3bia h LYS 61 CO 0.00 0.06 -0.76 0.71 -2.27 0.00 0.00 179.45 177.19 3bia s TYR 62 N -3.82 2.80 0.25 1.91 2.02 -0.97 -1.69 117.35 117.85 3bia s TYR 62 Ca -0.00 -0.50 -0.14 0.00 -0.37 0.00 0.00 57.07 56.06 3bia s TYR 62 Cb 0.10 -1.80 0.00 0.00 -0.40 0.00 0.00 41.96 39.87 3bia s TYR 62 CO 0.55 -0.10 0.52 -0.08 -1.57 0.00 0.00 175.55 174.87 3bia s THR 63 N 0.07 0.00 -0.22 -0.71 -1.32 -0.70 -4.88 115.64 107.89 3bia s THR 63 Ca -0.05 -1.29 0.02 0.00 -1.21 0.00 0.00 61.69 59.15 3bia s THR 63 Cb -0.15 -2.12 0.04 0.00 -1.51 0.00 0.00 72.50 68.77 3bia s THR 63 CO 0.04 -0.02 -0.15 -0.76 -2.21 0.00 0.00 174.62 171.53 3bia s LEU 64 N -2.99 2.79 0.29 9.08 1.02 -1.26 -1.19 118.68 126.43 3bia s LEU 64 Ca 0.19 -1.00 0.22 0.00 0.02 0.00 0.00 54.13 53.57 3bia s LEU 64 Cb -0.02 -1.53 0.13 0.00 0.02 0.00 0.00 46.19 44.80 3bia s LEU 64 CO 0.08 -0.09 1.27 -0.07 0.02 0.00 0.00 176.35 177.56 3bia h LEU 65 N 7.87 0.00 0.00 1.79 3.38 -1.89 -3.47 115.31 122.99 3bia h LEU 65 Ca -0.33 0.00 -0.43 0.00 0.09 0.00 0.00 57.88 57.21 3bia h LEU 65 Cb 1.09 0.00 0.16 0.00 0.09 0.00 0.00 40.66 42.01 3bia h LEU 65 CO 0.56 0.05 0.37 0.61 0.09 0.00 0.00 178.44 180.12 3bia n GLY 66 N 1.16 -1.20 3.55 0.83 0.00 -1.26 -5.04 105.19 103.23 3bia n GLY 66 Ca 0.01 -1.75 -0.42 0.00 0.00 0.00 0.00 46.02 43.85 3bia n GLY 66 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3bia s LYS 67 N -5.77 3.51 0.22 1.61 1.02 -1.25 -4.95 119.74 114.13 3bia s LYS 67 Ca 0.73 -0.08 -0.08 0.00 0.02 0.00 0.00 55.97 56.56 3bia s LYS 67 Cb -0.02 -3.88 0.28 0.00 -0.52 0.00 0.00 37.83 33.69 3bia s LYS 67 CO 0.51 -0.91 1.79 0.28 -0.92 0.00 0.00 175.35 176.10 3bia h VAL 68 N 5.81 0.90 0.00 3.17 2.07 -1.79 -1.88 116.25 124.53 3bia h VAL 68 Ca -0.26 -0.22 0.00 0.00 0.82 0.00 0.00 66.70 67.05 3bia h VAL 68 Cb 1.10 0.22 0.00 0.00 -1.52 0.00 0.00 31.29 31.09 3bia h VAL 68 CO 0.89 0.11 0.00 0.06 0.02 0.00 0.00 177.57 178.65 3bia h GLN 69 N 0.63 0.00 -0.58 1.57 3.07 -1.73 0.10 115.11 118.17 3bia h GLN 69 Ca 0.32 0.00 0.00 0.00 0.09 0.00 0.00 58.65 59.06 3bia h GLN 69 Cb 0.28 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.84 3bia h GLN 69 CO -0.23 0.00 0.00 1.19 0.09 0.00 0.00 178.83 179.88 3bia n PHE 70 N -2.70 1.20 -1.23 0.06 3.01 -0.75 -4.72 117.46 112.33 3bia n PHE 70 Ca -0.01 -0.60 -0.08 0.00 1.01 0.00 0.00 57.45 57.77 3bia n PHE 70 Cb 0.14 -0.18 -0.03 0.00 -0.01 0.00 0.00 39.48 39.39 3bia n PHE 70 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3bia n GLY 71 N 0.95 0.99 3.45 1.37 0.00 0.35 -4.75 105.19 107.54 3bia n GLY 71 Ca 0.23 -0.54 -0.44 0.00 0.00 0.00 0.00 46.02 45.27 3bia n GLY 71 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3bia s GLU 72 N -2.54 3.85 -0.24 1.61 2.02 -0.97 -0.87 118.70 121.57 3bia s GLU 72 Ca 0.00 -2.19 0.10 0.00 0.02 0.00 0.00 54.97 52.90 3bia s GLU 72 Cb 0.00 -4.97 0.45 0.00 0.10 0.00 0.00 34.13 29.70 3bia s GLU 72 CO 0.00 -1.75 1.30 1.33 0.02 0.00 0.00 175.26 176.16 3bia n VAL 73 N 5.01 2.32 -1.96 2.63 0.24 -0.84 -3.90 118.33 121.82 3bia n VAL 73 Ca 0.30 -3.07 -0.41 0.00 -2.04 0.00 0.00 64.34 59.11 3bia n VAL 73 Cb 0.46 -0.27 -0.02 0.00 -1.47 0.00 0.00 33.84 32.54 3bia n VAL 73 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 3bia s SER 74 N -3.00 6.59 -0.16 -1.34 0.01 -0.69 -4.61 113.70 110.50 3bia s SER 74 Ca 0.40 2.73 -0.22 0.00 1.31 0.00 0.00 55.95 60.17 3bia s SER 74 Cb 0.38 -2.63 -0.03 0.00 0.21 0.00 0.00 66.02 63.96 3bia s SER 74 CO -0.05 -0.75 0.66 -0.22 0.41 0.00 0.00 173.24 173.30 3bia s LEU 75 N -0.43 4.19 -0.20 2.44 2.96 0.27 -4.32 118.68 123.59 3bia s LEU 75 Ca 0.60 0.96 -0.09 0.00 -0.22 0.00 0.00 54.13 55.38 3bia s LEU 75 Cb -0.43 -2.97 -0.04 0.00 0.50 0.00 0.00 46.19 43.25 3bia s LEU 75 CO 0.45 -0.24 0.10 -0.89 -1.32 0.00 0.00 176.35 174.45 3bia s THR 76 N 1.62 5.03 -0.17 3.68 2.01 -0.33 0.36 115.64 127.84 3bia s THR 76 Ca 0.32 0.06 -0.01 0.00 0.31 0.00 0.00 61.69 62.37 3bia s THR 76 Cb -0.16 -3.30 -0.00 0.00 0.01 0.00 0.00 72.50 69.04 3bia s THR 76 CO 0.12 0.42 -0.13 -0.63 -0.69 0.00 0.00 174.62 173.72 3bia s ILE 77 N 0.61 2.83 0.36 1.82 1.01 -0.19 -1.71 121.20 125.93 3bia s ILE 77 Ca 0.05 -0.70 -0.08 0.00 0.00 0.00 0.00 60.65 59.93 3bia s ILE 77 Cb -0.12 -2.22 -0.06 0.00 0.01 0.00 0.00 42.46 40.07 3bia s ILE 77 CO 0.01 0.49 0.68 -0.94 0.00 0.00 0.00 174.94 175.18 3bia s SER 78 N 1.00 6.47 -1.15 3.58 1.04 -0.68 -1.08 113.70 122.87 3bia s SER 78 Ca -0.01 0.93 -0.27 0.00 0.48 0.00 0.00 55.95 57.08 3bia s SER 78 Cb -0.15 -2.24 0.02 0.00 0.10 0.00 0.00 66.02 63.76 3bia s SER 78 CO -0.02 -0.33 0.72 -3.20 0.98 0.00 0.00 173.24 171.40 3bia n ASN 79 N -1.23 -4.74 -4.77 7.02 5.15 -1.25 -4.79 115.26 110.65 3bia n ASN 79 Ca 0.00 -1.15 -0.41 0.00 -0.60 0.00 0.00 54.58 52.43 3bia n ASN 79 Cb 0.54 -2.40 -0.01 0.00 -0.53 0.00 0.00 39.78 37.38 3bia n ASN 79 CO 0.00 0.00 0.00 0.42 1.40 0.00 0.00 177.26 179.08 3bia s THR 80 N -3.45 2.16 0.46 -0.44 -4.23 -0.50 -4.61 115.64 105.04 3bia s THR 80 Ca 0.45 0.15 0.04 0.00 -1.18 0.00 0.00 61.69 61.15 3bia s THR 80 Cb -0.21 -3.10 -0.04 0.00 1.34 0.00 0.00 72.50 70.49 3bia s THR 80 CO 0.92 0.03 0.04 0.54 -0.54 0.00 0.00 174.62 175.62 3bia s ASN 81 N 0.01 4.09 0.55 3.99 2.20 -1.26 0.78 114.94 125.30 3bia s ASN 81 Ca 0.55 -1.47 0.21 0.00 -0.94 0.00 0.00 52.86 51.22 3bia s ASN 81 Cb -0.46 0.07 1.49 0.00 -2.00 0.00 0.00 41.25 40.35 3bia s ASN 81 CO 0.57 -0.68 2.19 0.03 -2.94 0.00 0.00 177.10 176.27 3bia h ARG 82 N 1.49 0.00 0.00 3.55 3.08 -1.98 -1.84 114.38 118.68 3bia h ARG 82 Ca -0.43 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.62 3bia h ARG 82 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.33 3bia h ARG 82 CO 0.76 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 180.07 3bia n GLY 83 N -1.45 -0.99 0.13 0.04 0.00 -1.26 -2.83 105.19 98.83 3bia n GLY 83 Ca -0.03 -0.05 0.12 0.00 0.00 0.00 0.00 46.02 46.05 3bia n GLY 83 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3bia h ASP 84 N 0.00 0.00 -4.05 1.61 3.32 -1.74 -3.47 116.42 112.10 3bia h ASP 84 Ca 0.00 -0.03 -0.55 0.00 0.02 0.00 0.00 57.03 56.47 3bia h ASP 84 Cb 0.24 0.00 0.13 0.00 0.22 0.00 0.00 39.33 39.93 3bia h ASP 84 CO 0.00 0.01 0.60 -0.55 -1.72 0.00 0.00 179.24 177.59 3bia s SER 85 N -5.40 5.33 0.00 6.45 0.15 -1.13 -4.88 113.70 114.22 3bia s SER 85 Ca 0.03 2.74 0.00 0.00 0.70 0.00 0.00 55.95 59.41 3bia s SER 85 Cb 0.09 -2.63 0.00 0.00 -1.71 0.00 0.00 66.02 61.77 3bia s SER 85 CO 0.75 -1.53 0.00 0.61 1.20 0.00 0.00 173.24 174.27 3bia n GLY 86 N 0.70 0.82 3.82 9.45 0.00 -0.53 -4.97 105.19 114.50 3bia n GLY 86 Ca 0.10 -2.03 -0.38 0.00 0.00 0.00 0.00 46.02 43.72 3bia n GLY 86 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3bia s VAL 87 N -1.91 5.12 0.11 1.61 1.01 -1.26 -0.25 120.40 124.83 3bia s VAL 87 Ca 0.00 0.75 0.08 0.00 0.00 0.00 0.00 61.98 62.81 3bia s VAL 87 Cb 0.00 -3.68 -0.04 0.00 0.00 0.00 0.00 36.38 32.67 3bia s VAL 87 CO 0.00 0.55 -0.20 -0.31 0.00 0.00 0.00 175.10 175.15 3bia s TYR 88 N -0.83 1.73 -0.18 5.22 1.51 0.11 -0.27 117.35 124.64 3bia s TYR 88 Ca 0.22 -0.44 -0.03 0.00 -1.01 0.00 0.00 57.07 55.81 3bia s TYR 88 Cb -0.16 -0.93 -0.02 0.00 -0.11 0.00 0.00 41.96 40.75 3bia s TYR 88 CO 0.11 0.21 -0.06 0.00 -1.11 0.00 0.00 175.55 174.71 3bia s ARG 91 N 1.60 2.67 -0.27 0.00 3.52 -0.40 -1.60 118.95 124.48 3bia s ARG 91 Ca 0.05 -1.07 -0.22 0.00 -0.13 0.00 0.00 55.73 54.37 3bia s ARG 91 Cb -0.16 -2.85 -0.01 0.00 -1.56 0.00 0.00 34.95 30.37 3bia s ARG 91 CO 0.05 -0.41 0.72 0.42 -0.81 0.00 0.00 175.30 175.26 3bia s ILE 92 N 1.24 4.90 -0.13 4.11 -1.09 -0.27 -1.66 121.20 128.30 3bia s ILE 92 Ca -0.02 1.22 -0.23 0.00 -2.23 0.00 0.00 60.65 59.40 3bia s ILE 92 Cb -0.17 -4.04 -0.03 0.00 -1.58 0.00 0.00 42.46 36.65 3bia s ILE 92 CO -0.07 -0.08 0.68 -1.61 -1.23 0.00 0.00 174.94 172.63 3bia s GLU 93 N 2.71 4.33 -0.06 2.79 2.02 0.12 -1.31 118.70 129.31 3bia s GLU 93 Ca 0.30 0.79 0.05 0.00 0.02 0.00 0.00 54.97 56.13 3bia s GLU 93 Cb -0.15 -3.51 -0.02 0.00 0.10 0.00 0.00 34.13 30.55 3bia s GLU 93 CO 0.09 -0.09 -0.21 0.08 0.02 0.00 0.00 175.26 175.15 3bia s VAL 94 N 1.38 2.42 0.24 2.63 1.01 -1.26 -3.20 120.40 123.61 3bia s VAL 94 Ca 0.34 -0.94 -0.31 0.00 0.00 0.00 0.00 61.98 61.06 3bia s VAL 94 Cb -0.17 -1.91 -0.14 0.00 0.00 0.00 0.00 36.38 34.17 3bia s VAL 94 CO 0.14 0.57 1.37 -2.65 0.00 0.00 0.00 175.10 174.53 3bia n PRO 95 N 2.77 1.94 0.00 2.72 -0.02 -1.26 -4.67 135.00 136.48 3bia n PRO 95 Ca -0.17 0.69 0.00 0.00 -2.02 0.00 0.00 63.50 62.00 3bia n PRO 95 Cb 0.52 -2.32 0.00 0.00 -0.02 0.00 0.00 33.50 31.68 3bia n PRO 95 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3bia n GLY 96 N 2.04 -1.34 3.27 -1.23 0.00 -1.26 -4.99 105.19 101.68 3bia n GLY 96 Ca 0.11 -2.09 -0.26 0.00 0.00 0.00 0.00 46.02 43.79 3bia n GLY 96 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 3bia s TRP 97 N 0.00 1.87 -1.47 1.61 0.52 -1.26 -4.73 118.94 115.47 3bia s TRP 97 Ca 0.00 -0.38 -0.08 0.00 0.02 0.00 0.00 56.10 55.66 3bia s TRP 97 Cb 0.00 -1.10 0.03 0.00 -1.15 0.00 0.00 33.47 31.25 3bia s TRP 97 CO 0.00 0.12 0.76 1.19 0.02 0.00 0.00 176.95 179.04 3bia n PHE 98 N 1.69 -2.17 -1.35 -1.98 3.01 -1.26 -4.88 117.46 110.52 3bia n PHE 98 Ca -0.18 0.67 0.00 0.00 1.01 0.00 0.00 57.45 58.95 3bia n PHE 98 Cb 0.53 -4.27 0.00 0.00 -0.01 0.00 0.00 39.48 35.73 3bia n PHE 98 CO 0.00 0.00 0.00 0.27 1.01 0.00 0.00 176.76 178.04 3bia n ASN 99 N -2.63 0.00 -4.75 4.37 6.94 -1.26 -5.09 115.26 112.83 3bia n ASN 99 Ca -0.05 -1.16 -0.36 0.00 -0.02 0.00 0.00 54.58 52.99 3bia n ASN 99 Cb 0.58 -0.03 0.03 0.00 -2.36 0.00 0.00 39.78 38.00 3bia n ASN 99 CO 0.00 0.00 0.00 -1.81 -1.03 0.00 0.00 177.26 174.42 3bia s ASP 100 N -0.16 5.19 -0.35 0.53 1.01 -1.26 -4.67 116.67 116.96 3bia s ASP 100 Ca 0.00 2.39 -0.23 0.00 0.71 0.00 0.00 52.55 55.42 3bia s ASP 100 Cb 0.00 -2.60 0.01 0.00 1.01 0.00 0.00 42.92 41.34 3bia s ASP 100 CO 0.00 -1.59 0.77 -0.69 0.21 0.00 0.00 175.17 173.86 3bia s VAL 101 N -1.59 4.76 -0.13 -1.27 1.01 -0.43 -4.95 120.40 117.80 3bia s VAL 101 Ca 0.77 0.92 -0.02 0.00 0.00 0.00 0.00 61.98 63.65 3bia s VAL 101 Cb -0.30 -4.18 -0.03 0.00 0.00 0.00 0.00 36.38 31.87 3bia s VAL 101 CO 0.33 -0.38 -0.04 -0.54 0.00 0.00 0.00 175.10 174.47 3bia s LYS 102 N 3.02 3.39 -0.06 2.72 1.02 -1.26 -1.11 119.74 127.46 3bia s LYS 102 Ca 0.31 -0.51 -0.03 0.00 0.02 0.00 0.00 55.97 55.76 3bia s LYS 102 Cb -0.14 -2.83 0.04 0.00 -0.52 0.00 0.00 37.83 34.39 3bia s LYS 102 CO 0.16 0.39 0.12 0.21 -0.92 0.00 0.00 175.35 175.30 3bia s LYS 103 N -0.04 0.01 -0.04 1.68 2.20 -0.63 -5.03 119.74 117.90 3bia s LYS 103 Ca 0.01 0.45 -0.14 0.00 -0.36 0.00 0.00 55.97 55.93 3bia s LYS 103 Cb -0.13 -0.32 -0.05 0.00 -1.51 0.00 0.00 37.83 35.82 3bia s LYS 103 CO 0.03 -0.28 0.36 -0.80 -0.36 0.00 0.00 175.35 174.31 3bia s ASN 104 N 1.95 6.71 -0.07 1.43 0.02 -1.26 -0.49 114.94 123.23 3bia s ASN 104 Ca 0.00 0.85 0.02 0.00 -1.02 0.00 0.00 52.86 52.71 3bia s ASN 104 Cb -0.12 -2.22 0.01 0.00 0.02 0.00 0.00 41.25 38.94 3bia s ASN 104 CO -0.05 0.30 -0.12 -0.69 0.02 0.00 0.00 177.10 176.56 3bia s VAL 105 N -0.83 1.12 -0.16 1.60 1.01 0.34 -4.22 120.40 119.25 3bia s VAL 105 Ca 0.22 -0.46 -0.12 0.00 0.00 0.00 0.00 61.98 61.62 3bia s VAL 105 Cb -0.16 -1.03 -0.05 0.00 0.00 0.00 0.00 36.38 35.14 3bia s VAL 105 CO 0.11 0.35 0.25 -0.60 0.00 0.00 0.00 175.10 175.21 3bia s ARG 106 N 0.76 4.17 -0.19 2.72 3.52 -1.00 0.05 118.95 128.97 3bia s ARG 106 Ca -0.13 0.01 -0.04 0.00 -0.13 0.00 0.00 55.73 55.44 3bia s ARG 106 Cb -0.16 -3.40 -0.02 0.00 -1.56 0.00 0.00 34.95 29.81 3bia s ARG 106 CO 0.03 0.31 -0.02 -1.17 -0.81 0.00 0.00 175.30 173.63 3bia s LEU 107 N 0.27 3.15 -0.06 -0.88 2.96 0.66 -1.12 118.68 123.66 3bia s LEU 107 Ca 0.14 -0.23 0.03 0.00 -0.22 0.00 0.00 54.13 53.85 3bia s LEU 107 Cb -0.13 -1.79 -0.03 0.00 0.50 0.00 0.00 46.19 44.75 3bia s LEU 107 CO 0.03 0.07 -0.13 -1.61 -1.32 0.00 0.00 176.35 173.39 3bia s GLU 108 N 0.94 2.58 -0.05 1.98 2.02 -0.09 -1.45 118.70 124.62 3bia s GLU 108 Ca 0.00 -0.68 0.03 0.00 0.02 0.00 0.00 54.97 54.35 3bia s GLU 108 Cb -0.14 -2.42 0.00 0.00 0.10 0.00 0.00 34.13 31.67 3bia s GLU 108 CO 0.01 0.61 -0.15 -0.51 0.02 0.00 0.00 175.26 175.25 3bia s LEU 109 N -0.69 1.82 0.28 1.80 1.43 -1.26 -1.66 118.68 120.40 3bia s LEU 109 Ca 0.11 -0.32 0.08 0.00 -1.03 0.00 0.00 54.13 52.97 3bia s LEU 109 Cb -0.11 -0.87 -0.06 0.00 0.03 0.00 0.00 46.19 45.18 3bia s LEU 109 CO 0.01 0.10 -0.10 -0.13 0.23 0.00 0.00 176.35 176.47 3bia s ARG 110 N 0.26 1.59 0.07 1.70 0.52 -0.51 -4.86 118.95 117.72 3bia s ARG 110 Ca -0.07 -1.79 -0.10 0.00 -0.52 0.00 0.00 55.73 53.24 3bia s ARG 110 Cb -0.13 -1.34 -0.06 0.00 0.52 0.00 0.00 34.95 33.95 3bia s ARG 110 CO 0.03 0.12 0.40 1.03 0.02 0.00 0.00 175.30 176.89 3bia s ARG 111 N -3.66 3.77 0.00 3.54 0.52 -1.26 0.03 118.95 121.89 3bia s ARG 111 Ca 0.29 0.20 0.31 0.00 -0.52 0.00 0.00 55.73 56.01 3bia s ARG 111 Cb 0.02 -3.03 1.78 0.00 0.52 0.00 0.00 34.95 34.24 3bia s ARG 111 CO 0.12 0.58 2.15 0.00 0.02 0.00 0.00 175.30 178.18