#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ktf s ALA 3 N 0.00 -1.29 -1.55 0.00 0.00 -1.26 -5.05 121.76 112.61 3ktf s ALA 3 Ca 0.00 0.63 -0.10 0.00 0.00 0.00 0.00 51.96 52.50 3ktf s ALA 3 Cb 0.00 0.28 -0.09 0.00 0.00 0.00 0.00 23.12 23.31 3ktf s ALA 3 CO 0.00 -0.45 2.98 -0.35 0.00 0.00 0.00 175.76 177.94 3ktf n PRO 4 N 0.59 3.66 0.28 0.00 -0.04 -1.26 -4.61 135.00 133.63 3ktf n PRO 4 Ca -0.19 -2.18 0.17 0.00 -0.04 0.00 0.00 63.50 61.26 3ktf n PRO 4 Cb 0.59 -2.76 0.78 0.00 -0.04 0.00 0.00 33.50 32.07 3ktf n PRO 4 CO 0.00 0.00 0.00 -0.84 -0.04 0.00 0.00 175.50 174.62 3ktf h ILE 5 N 2.95 0.19 -0.47 0.52 3.07 -1.94 -2.38 117.51 119.45 3ktf h ILE 5 Ca 0.85 -0.48 -0.16 0.00 1.55 0.00 0.00 64.86 66.61 3ktf h ILE 5 Cb 0.33 1.40 -0.10 0.00 -0.27 0.00 0.00 36.82 38.18 3ktf h ILE 5 CO 1.72 0.05 0.09 0.18 -1.05 0.00 0.00 178.15 179.14 3ktf n LEU 6 N -3.25 4.71 0.10 0.16 4.77 -1.26 -4.56 117.00 117.68 3ktf n LEU 6 Ca -0.01 -3.41 0.18 0.00 -0.03 0.00 0.00 56.01 52.74 3ktf n LEU 6 Cb 0.26 -0.65 0.73 0.00 -2.33 0.00 0.00 43.42 41.42 3ktf n LEU 6 CO 0.27 0.96 1.16 0.07 -1.33 0.00 0.00 177.39 178.52 3ktf h LYS 7 N 1.59 0.00 -0.01 3.23 2.10 -1.54 -0.28 116.57 121.66 3ktf h LYS 7 Ca 0.20 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.85 3ktf h LYS 7 Cb 1.85 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.18 3ktf h LYS 7 CO 0.48 0.00 -0.05 -0.25 -2.00 0.00 0.00 179.45 177.63 3ktf n ASP 8 N -4.17 1.44 -4.74 7.07 8.00 -1.26 -4.72 116.55 118.17 3ktf n ASP 8 Ca 0.06 -1.39 -0.39 0.00 0.71 0.00 0.00 54.79 53.78 3ktf n ASP 8 Cb 0.47 0.03 -0.05 0.00 -0.02 0.00 0.00 41.12 41.54 3ktf n ASP 8 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3ktf s VAL 9 N -2.10 5.05 -0.36 2.53 1.01 -0.13 -5.00 120.40 121.41 3ktf s VAL 9 Ca 0.35 1.18 -0.00 0.00 0.00 0.00 0.00 61.98 63.51 3ktf s VAL 9 Cb 0.21 -3.91 0.10 0.00 0.00 0.00 0.00 36.38 32.77 3ktf s VAL 9 CO 0.37 0.34 0.11 -0.69 0.00 0.00 0.00 175.10 175.23 3ktf s VAL 10 N 0.36 2.87 -0.01 2.92 1.01 -1.26 -1.58 120.40 124.71 3ktf s VAL 10 Ca 0.31 -2.03 -0.07 0.00 0.00 0.00 0.00 61.98 60.19 3ktf s VAL 10 Cb -0.17 -2.95 -0.05 0.00 0.00 0.00 0.00 36.38 33.22 3ktf s VAL 10 CO 0.15 -0.54 0.26 0.00 0.00 0.00 0.00 175.10 174.97 3ktf s ALA 11 N 1.08 3.84 -0.11 5.51 0.00 0.63 0.04 121.76 132.75 3ktf s ALA 11 Ca 0.06 -0.56 0.03 0.00 0.00 0.00 0.00 51.96 51.49 3ktf s ALA 11 Cb -0.21 -2.08 -0.00 0.00 0.00 0.00 0.00 23.12 20.83 3ktf s ALA 11 CO -0.05 0.63 -0.21 -0.47 0.00 0.00 0.00 175.76 175.67 3ktf s TYR 12 N -1.25 2.64 -0.13 0.00 5.04 -0.08 -0.64 117.35 122.94 3ktf s TYR 12 Ca 0.26 -0.94 0.03 0.00 -2.44 0.00 0.00 57.07 53.98 3ktf s TYR 12 Cb -0.13 -1.76 0.01 0.00 0.35 0.00 0.00 41.96 40.43 3ktf s TYR 12 CO 0.14 -0.37 -0.22 0.08 -1.34 0.00 0.00 175.55 173.85 3ktf s VAL 13 N 0.37 2.11 -0.33 3.14 1.01 -1.26 -1.52 120.40 123.91 3ktf s VAL 13 Ca -0.16 -0.98 -0.01 0.00 0.00 0.00 0.00 61.98 60.83 3ktf s VAL 13 Cb -0.17 -1.83 0.12 0.00 0.00 0.00 0.00 36.38 34.50 3ktf s VAL 13 CO 0.08 0.55 0.17 -1.61 0.00 0.00 0.00 175.10 174.29 3ktf s GLU 14 N 0.66 0.49 -0.23 2.72 2.02 -0.03 -4.88 118.70 119.45 3ktf s GLU 14 Ca -0.11 -1.07 0.00 0.00 0.02 0.00 0.00 54.97 53.82 3ktf s GLU 14 Cb -0.16 -1.39 0.06 0.00 0.10 0.00 0.00 34.13 32.74 3ktf s GLU 14 CO 0.02 -1.12 -0.04 0.08 0.02 0.00 0.00 175.26 174.21 3ktf s VAL 15 N 1.43 1.42 0.25 2.63 1.01 -1.26 -1.01 120.40 124.87 3ktf s VAL 15 Ca 0.14 -1.14 0.10 0.00 0.00 0.00 0.00 61.98 61.07 3ktf s VAL 15 Cb -0.20 -1.71 -0.05 0.00 0.00 0.00 0.00 36.38 34.42 3ktf s VAL 15 CO -0.15 -0.11 -0.16 0.26 0.00 0.00 0.00 175.10 174.94 3ktf s TRP 16 N 1.45 2.01 0.66 5.22 0.52 0.00 0.33 118.94 129.12 3ktf s TRP 16 Ca -0.05 -0.48 -0.17 0.00 0.02 0.00 0.00 56.10 55.42 3ktf s TRP 16 Cb -0.19 -0.93 -0.00 0.00 -1.15 0.00 0.00 33.47 31.20 3ktf s TRP 16 CO -0.06 0.52 1.22 -1.54 0.02 0.00 0.00 176.95 177.11 3ktf s SER 17 N -3.42 4.69 0.39 2.95 1.04 -0.14 -4.55 113.70 114.66 3ktf s SER 17 Ca 0.27 2.42 0.08 0.00 0.48 0.00 0.00 55.95 59.20 3ktf s SER 17 Cb -0.02 -2.60 0.84 0.00 0.10 0.00 0.00 66.02 64.35 3ktf s SER 17 CO 0.11 -1.94 1.98 0.28 0.98 0.00 0.00 173.24 174.66 3ktf h SER 18 N 0.34 0.54 -0.01 7.02 0.02 -1.92 -1.16 113.55 118.39 3ktf h SER 18 Ca -0.49 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.46 3ktf h SER 18 Cb 1.30 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 63.73 3ktf h SER 18 CO 0.53 0.35 0.00 -0.46 -1.14 0.00 0.00 176.83 176.11 3ktf n ASN 19 N -4.48 0.18 -0.97 3.07 0.23 -1.26 -4.91 115.26 107.12 3ktf n ASN 19 Ca 0.09 -1.36 -0.12 0.00 -0.53 0.00 0.00 54.58 52.65 3ktf n ASN 19 Cb 0.23 -0.01 -0.05 0.00 -2.08 0.00 0.00 39.78 37.88 3ktf n ASN 19 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3ktf n GLY 20 N 0.87 1.21 0.06 4.83 0.00 -0.44 -4.87 105.19 106.85 3ktf n GLY 20 Ca 0.16 -0.46 -0.00 0.00 0.00 0.00 0.00 46.02 45.72 3ktf n GLY 20 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3ktf n THR 21 N -2.75 0.80 -4.99 2.61 -2.24 -1.26 -4.94 114.28 101.51 3ktf n THR 21 Ca -0.12 -0.70 -0.32 0.00 -2.27 0.00 0.00 64.05 60.64 3ktf n THR 21 Cb 0.41 -0.30 -0.15 0.00 -2.10 0.00 0.00 70.33 68.19 3ktf n THR 21 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 3ktf s GLU 22 N -2.95 3.15 -0.32 -0.78 0.41 -1.26 -5.01 118.70 111.93 3ktf s GLU 22 Ca -0.09 -0.78 -0.09 0.00 -0.41 0.00 0.00 54.97 53.61 3ktf s GLU 22 Cb 0.10 -2.45 0.01 0.00 -1.78 0.00 0.00 34.13 30.00 3ktf s GLU 22 CO 0.86 0.24 0.13 1.21 -0.49 0.00 0.00 175.26 177.21 3ktf s ASN 23 N 0.25 5.42 -0.07 -0.19 2.47 -1.26 -0.96 114.94 120.59 3ktf s ASN 23 Ca -0.12 -0.74 0.19 0.00 0.42 0.00 0.00 52.86 52.61 3ktf s ASN 23 Cb -0.16 -1.95 0.67 0.00 -1.45 0.00 0.00 41.25 38.35 3ktf s ASN 23 CO 0.07 -0.25 1.57 -1.22 -3.72 0.00 0.00 177.10 173.55 3ktf n TYR 24 N 4.93 1.27 -0.03 0.43 4.01 0.15 -4.60 117.16 123.33 3ktf n TYR 24 Ca -0.13 -0.54 0.04 0.00 -0.16 0.00 0.00 57.90 57.11 3ktf n TYR 24 Cb 0.48 -0.16 0.41 0.00 -0.31 0.00 0.00 39.34 39.76 3ktf n TYR 24 CO 0.00 0.00 0.00 0.77 -0.46 0.00 0.00 176.86 177.17 3ktf h SER 25 N 4.00 0.50 -0.74 7.72 0.02 -1.85 -2.40 113.55 120.81 3ktf h SER 25 Ca 0.00 -0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 60.94 3ktf h SER 25 Cb 1.25 -0.12 -0.04 0.00 0.14 0.00 0.00 62.40 63.63 3ktf h SER 25 CO 0.15 0.36 0.46 0.50 -1.14 0.00 0.00 176.83 177.16 3ktf h LYS 26 N 0.59 1.00 -0.32 3.45 3.64 -1.91 -0.05 116.57 122.97 3ktf h LYS 26 Ca 0.17 -0.08 -0.10 0.00 -1.27 0.00 0.00 60.65 59.37 3ktf h LYS 26 Cb -0.03 -0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 31.56 3ktf h LYS 26 CO -0.04 0.70 -0.23 0.00 -2.27 0.00 0.00 179.45 177.61 3ktf h THR 27 N 1.01 1.27 -0.01 1.00 1.03 -1.79 -0.74 112.91 114.68 3ktf h THR 27 Ca 0.27 -1.28 -0.17 0.00 -0.01 0.00 0.00 66.41 65.22 3ktf h THR 27 Cb -0.05 1.27 -0.02 0.00 -1.07 0.00 0.00 68.15 68.28 3ktf h THR 27 CO -0.05 0.42 -0.77 -0.26 -0.01 0.00 0.00 175.52 174.85 3ktf h PHE 28 N 0.54 0.13 -0.27 0.00 -1.00 -1.48 -1.99 116.94 112.88 3ktf h PHE 28 Ca 0.08 -0.06 0.04 0.00 2.81 0.00 0.00 57.97 60.84 3ktf h PHE 28 Cb 0.68 -0.02 -0.04 0.00 3.61 0.00 0.00 35.95 40.18 3ktf h PHE 28 CO 0.03 0.82 0.01 1.15 -1.61 0.00 0.00 178.31 178.70 3ktf h THR 29 N 0.06 0.81 -1.00 -1.55 2.02 -0.65 -1.16 112.91 111.44 3ktf h THR 29 Ca -0.02 -0.03 0.01 0.00 0.77 0.00 0.00 66.41 67.14 3ktf h THR 29 Cb 1.35 0.72 -0.05 0.00 -1.74 0.00 0.00 68.15 68.43 3ktf h THR 29 CO 0.11 0.02 0.66 0.74 0.37 0.00 0.00 175.52 177.41 3ktf h THR 30 N 0.09 1.26 -0.51 3.16 2.02 -0.88 -0.39 112.91 117.66 3ktf h THR 30 Ca 0.13 -0.47 -0.10 0.00 0.77 0.00 0.00 66.41 66.73 3ktf h THR 30 Cb 0.16 -0.21 -0.02 0.00 -1.74 0.00 0.00 68.15 66.35 3ktf h THR 30 CO -0.21 0.25 -0.08 1.56 0.37 0.00 0.00 175.52 177.41 3ktf h GLN 31 N 1.35 0.95 -0.05 6.66 4.20 -1.12 0.65 115.11 127.76 3ktf h GLN 31 Ca 0.36 -0.34 -0.01 0.00 0.06 0.00 0.00 58.65 58.72 3ktf h GLN 31 Cb -0.15 -0.07 -0.00 0.00 0.30 0.00 0.00 27.48 27.56 3ktf h GLN 31 CO -0.08 1.00 -0.00 -0.07 -0.67 0.00 0.00 178.83 179.01 3ktf h LEU 32 N 0.81 0.09 -1.20 1.46 3.38 -0.74 -3.01 115.31 116.10 3ktf h LEU 32 Ca 0.13 -0.33 0.04 0.00 0.09 0.00 0.00 57.88 57.82 3ktf h LEU 32 Cb 0.63 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 41.30 3ktf h LEU 32 CO 0.04 0.40 0.56 0.58 0.09 0.00 0.00 178.44 180.11 3ktf h VAL 33 N -0.22 1.11 0.00 1.22 2.07 -0.85 -2.22 116.25 117.37 3ktf h VAL 33 Ca 0.01 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.18 3ktf h VAL 33 Cb 0.36 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.13 3ktf h VAL 33 CO 0.00 0.19 0.00 0.47 0.02 0.00 0.00 177.57 178.25 3ktf n ASP 34 N -4.46 0.00 0.00 0.57 8.00 0.20 -4.10 116.55 116.76 3ktf n ASP 34 Ca 0.12 -0.32 0.00 0.00 0.71 0.00 0.00 54.79 55.30 3ktf n ASP 34 Cb 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.24 3ktf n ASP 34 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3ktf n GLY 36 N 1.27 0.48 3.76 0.44 0.00 -1.09 -4.77 105.19 105.28 3ktf n GLY 36 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 3ktf n GLY 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ktf s ALA 37 N -0.32 2.30 -0.01 4.61 0.00 -0.85 -3.89 121.76 123.59 3ktf s ALA 37 Ca 0.00 0.50 -0.16 0.00 0.00 0.00 0.00 51.96 52.30 3ktf s ALA 37 Cb 0.00 -3.33 -0.06 0.00 0.00 0.00 0.00 23.12 19.73 3ktf s ALA 37 CO 0.00 -1.60 0.44 0.21 0.00 0.00 0.00 175.76 174.81 3ktf s LYS 38 N -4.36 4.03 -0.16 0.00 2.20 -0.61 -4.29 119.74 116.54 3ktf s LYS 38 Ca 0.66 0.46 0.01 0.00 -0.36 0.00 0.00 55.97 56.74 3ktf s LYS 38 Cb -0.21 -3.26 0.02 0.00 -1.51 0.00 0.00 37.83 32.88 3ktf s LYS 38 CO 0.48 0.60 -0.19 0.08 -0.36 0.00 0.00 175.35 175.96 3ktf s VAL 39 N -0.82 1.92 0.11 4.02 1.01 -1.26 -0.27 120.40 125.11 3ktf s VAL 39 Ca 0.25 -0.86 -0.25 0.00 0.00 0.00 0.00 61.98 61.11 3ktf s VAL 39 Cb -0.17 -1.74 -0.07 0.00 0.00 0.00 0.00 36.38 34.40 3ktf s VAL 39 CO 0.14 0.52 0.78 -0.55 0.00 0.00 0.00 175.10 175.98 3ktf s SER 40 N 1.26 7.32 0.43 3.32 0.15 0.19 -4.94 113.70 121.43 3ktf s SER 40 Ca 0.03 1.57 0.24 0.00 0.70 0.00 0.00 55.95 58.49 3ktf s SER 40 Cb -0.13 -2.49 0.78 0.00 -1.71 0.00 0.00 66.02 62.47 3ktf s SER 40 CO -0.10 0.12 1.76 0.11 1.20 0.00 0.00 173.24 176.33 3ktf h LYS 41 N 4.92 0.00 -6.44 5.44 1.57 -2.00 -3.42 116.57 116.64 3ktf h LYS 41 Ca -0.46 0.00 -0.63 0.00 -1.87 0.00 0.00 60.65 57.70 3ktf h LYS 41 Cb 1.21 0.00 -0.18 0.00 0.08 0.00 0.00 32.23 33.34 3ktf h LYS 41 CO 0.68 0.21 -0.81 0.95 -0.57 0.00 0.00 179.45 179.92 3ktf s THR 42 N -3.50 2.30 -1.14 -0.16 -4.23 -1.26 -5.02 115.64 102.64 3ktf s THR 42 Ca 0.02 -2.09 -0.14 0.00 -1.18 0.00 0.00 61.69 58.30 3ktf s THR 42 Cb 0.09 -2.12 0.19 0.00 1.34 0.00 0.00 72.50 72.00 3ktf s THR 42 CO 0.65 -0.20 1.31 0.12 -0.54 0.00 0.00 174.62 175.96 3ktf s PHE 43 N -1.88 3.60 0.34 3.99 5.99 -1.26 -4.90 117.98 123.85 3ktf s PHE 43 Ca 0.22 -2.13 0.05 0.00 0.00 0.00 0.00 56.93 55.07 3ktf s PHE 43 Cb -0.07 -4.21 0.06 0.00 0.00 0.00 0.00 43.02 38.80 3ktf s PHE 43 CO 0.10 -1.31 0.47 0.27 -0.00 0.00 0.00 175.22 174.74 3ktf n ASN 44 N 5.18 1.20 0.27 6.13 0.23 -1.26 -5.00 115.26 122.01 3ktf n ASN 44 Ca 0.32 -1.88 0.17 0.00 -0.53 0.00 0.00 54.58 52.66 3ktf n ASN 44 Cb 0.43 -0.25 0.68 0.00 -2.08 0.00 0.00 39.78 38.56 3ktf n ASN 44 CO 0.00 0.00 0.00 0.11 -0.93 0.00 0.00 177.26 176.44 3ktf h LYS 45 N 0.00 0.00 0.00 -3.83 1.79 -2.04 -2.71 116.57 109.78 3ktf h LYS 45 Ca -0.16 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.31 3ktf h LYS 45 Cb 0.72 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.37 3ktf h LYS 45 CO 0.22 0.00 -0.35 1.04 -1.08 0.00 0.00 179.45 179.29 3ktf n GLN 46 N -3.02 0.20 -1.78 3.15 3.00 -1.26 -4.89 117.38 112.78 3ktf n GLN 46 Ca 0.01 0.10 -0.42 0.00 -0.01 0.00 0.00 57.00 56.68 3ktf n GLN 46 Cb 0.30 -1.67 -0.03 0.00 0.00 0.00 0.00 30.24 28.84 3ktf n GLN 46 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 3ktf s VAL 47 N -3.10 2.27 -0.03 5.09 1.01 -1.02 -4.71 120.40 119.90 3ktf s VAL 47 Ca 0.09 0.14 0.14 0.00 0.00 0.00 0.00 61.98 62.35 3ktf s VAL 47 Cb 0.14 -3.09 -0.22 0.00 0.00 0.00 0.00 36.38 33.22 3ktf s VAL 47 CO 0.66 0.01 0.31 0.35 0.00 0.00 0.00 175.10 176.43 3ktf n THR 48 N 4.12 0.00 -3.89 3.92 -2.24 0.11 -4.95 114.28 111.34 3ktf n THR 48 Ca 0.16 -0.32 -0.15 0.00 -2.27 0.00 0.00 64.05 61.47 3ktf n THR 48 Cb 0.37 0.20 -0.15 0.00 -2.10 0.00 0.00 70.33 68.64 3ktf n THR 48 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 3ktf s HIS 49 N -2.95 0.15 -0.20 4.78 3.76 -0.94 -1.24 115.29 118.64 3ktf s HIS 49 Ca -0.05 0.03 -0.02 0.00 -0.15 0.00 0.00 55.06 54.86 3ktf s HIS 49 Cb 0.09 -0.22 -0.00 0.00 1.11 0.00 0.00 32.58 33.56 3ktf s HIS 49 CO 0.58 -0.06 -0.09 0.08 -0.85 0.00 0.00 174.74 174.40 3ktf s VAL 50 N 0.59 3.05 -0.32 -0.90 1.01 0.93 -0.90 120.40 123.85 3ktf s VAL 50 Ca -0.05 -0.61 -0.16 0.00 0.00 0.00 0.00 61.98 61.16 3ktf s VAL 50 Cb -0.08 -2.36 -0.02 0.00 0.00 0.00 0.00 36.38 33.92 3ktf s VAL 50 CO -0.01 0.46 0.40 -0.63 0.00 0.00 0.00 175.10 175.31 3ktf s ILE 51 N 1.36 5.14 -0.09 2.22 1.01 -0.57 -0.82 121.20 129.45 3ktf s ILE 51 Ca 0.04 0.29 0.02 0.00 0.00 0.00 0.00 60.65 61.00 3ktf s ILE 51 Cb -0.14 -3.81 0.01 0.00 0.01 0.00 0.00 42.46 38.53 3ktf s ILE 51 CO -0.05 -0.03 -0.13 0.12 0.00 0.00 0.00 174.94 174.85 3ktf s PHE 52 N 2.12 1.67 -0.18 3.97 5.36 -0.47 -0.85 117.98 129.60 3ktf s PHE 52 Ca 0.14 -0.70 -0.04 0.00 -0.96 0.00 0.00 56.93 55.37 3ktf s PHE 52 Cb -0.16 -1.23 0.09 0.00 -0.34 0.00 0.00 43.02 41.38 3ktf s PHE 52 CO 0.11 -0.37 0.24 0.21 -1.46 0.00 0.00 175.22 173.95 3ktf s LYS 53 N 0.87 0.18 -1.43 10.12 2.20 -0.18 -4.48 119.74 127.02 3ktf s LYS 53 Ca -0.10 0.37 -0.10 0.00 -0.36 0.00 0.00 55.97 55.78 3ktf s LYS 53 Cb -0.15 -0.83 0.07 0.00 -1.51 0.00 0.00 37.83 35.41 3ktf s LYS 53 CO 0.01 -0.55 0.67 -0.25 -0.36 0.00 0.00 175.35 174.88 3ktf n ASP 54 N 5.33 -4.49 -2.40 1.43 8.00 -1.26 -0.82 116.55 122.33 3ktf n ASP 54 Ca -0.05 -0.51 0.00 0.00 0.71 0.00 0.00 54.79 54.94 3ktf n ASP 54 Cb 0.50 -3.65 0.00 0.00 -0.02 0.00 0.00 41.12 37.94 3ktf n ASP 54 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3ktf n GLY 55 N -1.40 -0.94 3.76 0.44 0.00 -1.26 -4.52 105.19 101.27 3ktf n GLY 55 Ca -0.01 -1.66 -0.40 0.00 0.00 0.00 0.00 46.02 43.95 3ktf n GLY 55 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3ktf s TYR 56 N -0.56 3.43 0.30 1.61 2.02 -1.26 -4.93 117.35 117.95 3ktf s TYR 56 Ca 0.00 1.65 0.03 0.00 -0.37 0.00 0.00 57.07 58.37 3ktf s TYR 56 Cb 0.00 -3.32 0.60 0.00 -0.40 0.00 0.00 41.96 38.84 3ktf s TYR 56 CO 0.00 -0.78 1.85 0.37 -1.57 0.00 0.00 175.55 175.41 3ktf h GLN 57 N 3.49 0.92 0.00 -0.62 5.75 -2.00 -1.04 115.11 121.61 3ktf h GLN 57 Ca -0.47 -0.06 -0.03 0.00 -0.15 0.00 0.00 58.65 57.94 3ktf h GLN 57 Cb 1.22 -0.21 -0.00 0.00 1.07 0.00 0.00 27.48 29.55 3ktf h GLN 57 CO 0.66 0.61 -0.15 1.03 -2.65 0.00 0.00 178.83 178.32 3ktf h SER 58 N 0.95 0.00 -0.22 -0.69 0.87 -1.99 -1.02 113.55 111.45 3ktf h SER 58 Ca 0.48 0.00 -0.08 0.00 -1.23 0.00 0.00 61.79 60.96 3ktf h SER 58 Cb 0.51 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.47 3ktf h SER 58 CO -0.25 0.15 -0.19 0.74 -0.53 0.00 0.00 176.83 176.76 3ktf h THR 59 N 0.00 1.32 -0.22 2.23 2.02 -1.61 -0.97 112.91 115.69 3ktf h THR 59 Ca -0.00 -1.33 0.01 0.00 0.77 0.00 0.00 66.41 65.85 3ktf h THR 59 Cb 0.28 1.71 -0.01 0.00 -1.74 0.00 0.00 68.15 68.38 3ktf h THR 59 CO 0.02 0.41 0.13 -0.25 0.37 0.00 0.00 175.52 176.20 3ktf h TRP 60 N 0.20 0.25 -0.38 3.16 2.91 -0.80 0.14 115.95 121.42 3ktf h TRP 60 Ca 0.04 0.01 -0.06 0.00 1.13 0.00 0.00 58.89 60.00 3ktf h TRP 60 Cb 0.72 -0.08 -0.01 0.00 -0.51 0.00 0.00 29.16 29.28 3ktf h TRP 60 CO 0.08 0.15 -0.00 -0.44 -1.03 0.00 0.00 178.44 177.19 3ktf h ASP 61 N 0.27 0.67 -0.23 2.65 3.32 -1.18 -1.55 116.42 120.37 3ktf h ASP 61 Ca 0.08 -0.31 -0.01 0.00 0.02 0.00 0.00 57.03 56.81 3ktf h ASP 61 Cb -0.02 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.34 3ktf h ASP 61 CO -0.03 0.82 0.10 0.50 -1.72 0.00 0.00 179.24 178.91 3ktf h LYS 62 N 0.50 0.34 -0.96 3.56 3.64 -0.98 0.20 116.57 122.88 3ktf h LYS 62 Ca 0.11 -0.06 0.09 0.00 -1.27 0.00 0.00 60.65 59.52 3ktf h LYS 62 Cb 0.48 -0.06 -0.07 0.00 -0.41 0.00 0.00 32.23 32.17 3ktf h LYS 62 CO 0.02 0.38 0.60 0.00 -2.27 0.00 0.00 179.45 178.18 3ktf h ALA 63 N 0.95 1.37 -0.06 5.00 0.00 -0.46 0.29 119.26 126.35 3ktf h ALA 63 Ca 0.08 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 3ktf h ALA 63 Cb 0.16 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 3ktf h ALA 63 CO -0.01 0.30 -0.09 1.96 0.00 0.00 0.00 179.25 181.41 3ktf h GLN 64 N 1.03 0.17 0.00 0.00 4.20 -0.93 -2.23 115.11 117.36 3ktf h GLN 64 Ca 0.44 -0.10 -0.04 0.00 0.06 0.00 0.00 58.65 59.01 3ktf h GLN 64 Cb 0.30 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.08 3ktf h GLN 64 CO -0.21 0.65 -0.17 0.87 -0.67 0.00 0.00 178.83 179.29 3ktf h LYS 65 N -0.29 0.00 -0.00 1.46 1.57 -0.41 -2.52 116.57 116.39 3ktf h LYS 65 Ca 0.01 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 3ktf h LYS 65 Cb 0.63 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.94 3ktf h LYS 65 CO 0.02 0.17 -0.61 0.54 -0.57 0.00 0.00 179.45 179.00 3ktf n ARG 66 N -3.53 0.01 -1.49 3.15 1.74 0.07 -4.96 116.66 111.65 3ktf n ARG 66 Ca -0.01 -0.00 -0.06 0.00 -0.77 0.00 0.00 57.85 57.00 3ktf n ARG 66 Cb 0.32 -1.50 -0.02 0.00 -1.02 0.00 0.00 32.46 30.25 3ktf n ARG 66 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3ktf n GLY 67 N 1.50 0.61 3.79 -0.13 0.00 -0.86 -5.04 105.19 105.05 3ktf n GLY 67 Ca 0.05 -0.73 -0.29 0.00 0.00 0.00 0.00 46.02 45.05 3ktf n GLY 67 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3ktf s VAL 68 N -2.25 2.57 -0.09 1.61 -7.23 -1.07 -4.98 120.40 108.96 3ktf s VAL 68 Ca 0.00 0.18 -0.30 0.00 -1.81 0.00 0.00 61.98 60.06 3ktf s VAL 68 Cb 0.00 -2.90 -0.03 0.00 0.56 0.00 0.00 36.38 34.01 3ktf s VAL 68 CO 0.00 -0.24 1.19 -0.54 -0.31 0.00 0.00 175.10 175.19 3ktf s LYS 69 N -5.18 4.33 -0.32 4.82 -0.14 -0.37 -4.86 119.74 118.01 3ktf s LYS 69 Ca 0.62 1.63 -0.03 0.00 -1.36 0.00 0.00 55.97 56.84 3ktf s LYS 69 Cb -0.15 -3.60 0.06 0.00 -1.68 0.00 0.00 37.83 32.46 3ktf s LYS 69 CO 0.54 -0.49 0.05 -1.17 -0.76 0.00 0.00 175.35 173.52 3ktf s LEU 70 N 2.47 4.18 0.20 3.17 2.96 -1.26 -0.05 118.68 130.35 3ktf s LEU 70 Ca 0.54 -1.37 0.09 0.00 -0.22 0.00 0.00 54.13 53.17 3ktf s LEU 70 Cb -0.23 -1.76 -0.04 0.00 0.50 0.00 0.00 46.19 44.66 3ktf s LEU 70 CO 0.19 -0.32 -0.17 0.68 -1.32 0.00 0.00 176.35 175.42 3ktf s VAL 71 N 1.26 1.88 0.77 1.68 -7.23 -0.00 -2.82 120.40 115.94 3ktf s VAL 71 Ca -0.02 -2.11 -0.12 0.00 -1.81 0.00 0.00 61.98 57.92 3ktf s VAL 71 Cb -0.20 -2.00 0.06 0.00 0.56 0.00 0.00 36.38 34.80 3ktf s VAL 71 CO -0.01 -0.45 1.15 -0.94 -0.31 0.00 0.00 175.10 174.54 3ktf s SER 72 N -3.06 4.80 0.54 4.85 1.04 -0.64 -1.37 113.70 119.86 3ktf s SER 72 Ca 0.21 0.87 0.21 0.00 0.48 0.00 0.00 55.95 57.71 3ktf s SER 72 Cb -0.03 -1.46 1.44 0.00 0.10 0.00 0.00 66.02 66.07 3ktf s SER 72 CO 0.08 -1.72 2.17 -0.37 0.98 0.00 0.00 173.24 174.38 3ktf h VAL 73 N -0.91 0.84 0.00 5.02 -1.51 -1.93 -2.13 116.25 115.63 3ktf h VAL 73 Ca -0.46 -0.07 -0.02 0.00 -1.23 0.00 0.00 66.70 64.93 3ktf h VAL 73 Cb 1.31 1.04 -0.00 0.00 -2.13 0.00 0.00 31.29 31.50 3ktf h VAL 73 CO 0.65 0.02 -0.08 -0.07 -1.23 0.00 0.00 177.57 176.86 3ktf h LEU 74 N 0.00 0.00 -0.45 4.19 3.38 -1.94 -0.72 115.31 119.76 3ktf h LEU 74 Ca -0.00 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 3ktf h LEU 74 Cb 0.04 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.77 3ktf h LEU 74 CO 0.00 0.08 0.08 -0.25 0.09 0.00 0.00 178.44 178.44 3ktf h TRP 75 N 0.00 0.80 -0.01 1.13 7.01 -1.71 0.64 115.95 123.80 3ktf h TRP 75 Ca -0.00 -0.11 -0.00 0.00 2.11 0.00 0.00 58.89 60.89 3ktf h TRP 75 Cb 0.26 -0.22 -0.00 0.00 -2.10 0.00 0.00 29.16 27.10 3ktf h TRP 75 CO 0.00 0.75 0.01 0.28 -2.79 0.00 0.00 178.44 176.68 3ktf h VAL 76 N 0.61 1.09 -0.70 2.65 2.07 -1.28 -0.84 116.25 119.86 3ktf h VAL 76 Ca 0.14 -0.27 0.00 0.00 0.82 0.00 0.00 66.70 67.39 3ktf h VAL 76 Cb 0.38 1.25 -0.03 0.00 -1.52 0.00 0.00 31.29 31.36 3ktf h VAL 76 CO 0.01 0.07 0.45 -0.08 0.02 0.00 0.00 177.57 178.04 3ktf h GLU 77 N -0.09 0.93 -0.49 1.57 4.81 -1.33 -2.42 114.58 117.56 3ktf h GLU 77 Ca 0.00 -0.07 -0.11 0.00 -0.13 0.00 0.00 59.36 59.06 3ktf h GLU 77 Cb 0.11 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.27 3ktf h GLU 77 CO -0.00 0.63 -0.13 -0.22 -0.73 0.00 0.00 179.01 178.56 3ktf h LYS 78 N 0.95 0.96 -0.88 1.92 1.63 -0.70 0.59 116.57 121.04 3ktf h LYS 78 Ca 0.25 -0.37 0.04 0.00 -0.85 0.00 0.00 60.65 59.72 3ktf h LYS 78 Cb -0.08 -0.05 -0.06 0.00 -0.60 0.00 0.00 32.23 31.44 3ktf h LYS 78 CO -0.05 1.04 0.56 0.00 -3.45 0.00 0.00 179.45 177.55 3ktf h ARG 80 N 1.07 -0.20 0.00 0.00 2.43 -0.91 0.44 114.38 117.21 3ktf h ARG 80 Ca 0.36 0.01 -0.09 0.00 -0.81 0.00 0.00 59.98 59.46 3ktf h ARG 80 Cb 0.06 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.64 3ktf h ARG 80 CO -0.14 0.18 -0.43 1.79 -1.51 0.00 0.00 179.97 179.86 3ktf h THR 81 N -0.64 1.16 0.00 0.20 1.35 -0.78 -2.65 112.91 111.55 3ktf h THR 81 Ca -0.02 -1.56 -0.01 0.00 -0.55 0.00 0.00 66.41 64.27 3ktf h THR 81 Cb 0.48 1.88 -0.00 0.00 -1.73 0.00 0.00 68.15 68.77 3ktf h THR 81 CO 0.04 0.42 -0.66 0.00 -0.25 0.00 0.00 175.52 175.07 3ktf h ALA 82 N 1.57 0.69 -6.24 6.62 0.00 -1.01 -3.48 119.26 117.40 3ktf h ALA 82 Ca -0.00 -0.06 -0.46 0.00 0.00 0.00 0.00 54.91 54.39 3ktf h ALA 82 Cb 0.84 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 3ktf h ALA 82 CO 0.06 0.06 -0.76 0.41 0.00 0.00 0.00 179.25 179.02 3ktf n GLY 83 N 1.16 -0.47 3.23 0.00 0.00 0.12 -5.02 105.19 104.22 3ktf n GLY 83 Ca 0.01 0.19 -0.09 0.00 0.00 0.00 0.00 46.02 46.13 3ktf n GLY 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ktf s ALA 84 N -3.36 -0.42 -0.68 4.61 0.00 -1.08 -5.00 121.76 115.84 3ktf s ALA 84 Ca 0.56 -0.44 -0.25 0.00 0.00 0.00 0.00 51.96 51.83 3ktf s ALA 84 Cb -0.28 0.52 0.05 0.00 0.00 0.00 0.00 23.12 23.41 3ktf s ALA 84 CO 0.82 -0.53 1.12 -1.58 0.00 0.00 0.00 175.76 175.59 3ktf s HIS 85 N -3.76 2.50 0.40 0.00 2.46 -1.26 -4.33 115.29 111.30 3ktf s HIS 85 Ca 0.04 -0.21 -0.23 0.00 0.47 0.00 0.00 55.06 55.13 3ktf s HIS 85 Cb 0.04 -4.44 -0.09 0.00 -0.13 0.00 0.00 32.58 27.95 3ktf s HIS 85 CO -0.11 -1.82 1.02 0.42 -2.47 0.00 0.00 174.74 171.78 3ktf s ILE 86 N 4.88 3.91 0.05 0.89 -1.09 -1.26 -4.98 121.20 123.60 3ktf s ILE 86 Ca 0.30 1.39 -0.30 0.00 -2.23 0.00 0.00 60.65 59.81 3ktf s ILE 86 Cb -0.12 -3.69 -0.09 0.00 -1.58 0.00 0.00 42.46 36.99 3ktf s ILE 86 CO 0.14 -0.06 1.92 -0.62 -1.23 0.00 0.00 174.94 175.10 3ktf s ASP 87 N -1.72 6.46 0.52 3.58 -1.08 -1.26 -4.86 116.67 118.31 3ktf s ASP 87 Ca 0.59 2.66 0.34 0.00 -0.52 0.00 0.00 52.55 55.62 3ktf s ASP 87 Cb -0.19 -2.54 1.56 0.00 -1.46 0.00 0.00 42.92 40.29 3ktf s ASP 87 CO 0.24 -1.04 2.02 -0.33 0.52 0.00 0.00 175.17 176.58 3ktf h GLU 88 N 10.13 0.00 0.00 4.34 3.07 -1.96 -2.44 114.58 127.73 3ktf h GLU 88 Ca -0.48 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.38 3ktf h GLU 88 Cb 1.23 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.14 3ktf h GLU 88 CO 0.94 0.00 0.00 0.66 -1.40 0.00 0.00 179.01 179.21 3ktf h SER 89 N 0.00 0.00 0.57 1.42 4.64 -1.96 -1.45 113.55 116.76 3ktf h SER 89 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3ktf h SER 89 Cb 0.33 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.42 3ktf h SER 89 CO 0.00 0.00 -0.02 0.18 -0.87 0.00 0.00 176.83 176.12 3ktf n LEU 90 N -2.83 0.07 -2.84 5.97 4.77 -0.92 -4.19 117.00 117.04 3ktf n LEU 90 Ca 0.01 0.26 -0.19 0.00 -0.03 0.00 0.00 56.01 56.05 3ktf n LEU 90 Cb 0.28 -0.28 -0.01 0.00 -2.33 0.00 0.00 43.42 41.07 3ktf n LEU 90 CO 0.25 0.01 -0.03 0.49 -1.33 0.00 0.00 177.39 176.78 3ktf n PHE 91 N -1.26 2.01 -1.95 -1.77 3.72 -0.55 -5.08 117.46 112.58 3ktf n PHE 91 Ca 0.14 -3.43 -0.40 0.00 -0.05 0.00 0.00 57.45 53.71 3ktf n PHE 91 Cb 0.25 -0.35 -0.00 0.00 -0.94 0.00 0.00 39.48 38.44 3ktf n PHE 91 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 3ktf s PRO 92 N -3.09 3.99 0.66 -1.08 0.04 -1.26 -1.62 135.00 132.64 3ktf s PRO 92 Ca 0.40 2.31 -0.14 0.00 0.04 0.00 0.00 61.00 63.61 3ktf s PRO 92 Cb 0.38 -2.82 -0.00 0.00 0.04 0.00 0.00 34.50 32.09 3ktf s PRO 92 CO -0.08 -0.53 1.08 0.00 0.04 0.00 0.00 177.00 177.50 3ktf s ALA 93 N -1.20 2.58 0.09 8.56 0.00 -1.13 -4.21 121.76 126.45 3ktf s ALA 93 Ca 0.56 0.37 0.04 0.00 0.00 0.00 0.00 51.96 52.93 3ktf s ALA 93 Cb -0.41 -3.25 -0.04 0.00 0.00 0.00 0.00 23.12 19.41 3ktf s ALA 93 CO 0.54 -1.17 0.06 0.00 0.00 0.00 0.00 175.76 175.19 3ktf s ALA 94 N -2.59 3.47 0.00 0.00 0.00 -1.26 -4.91 121.76 116.47 3ktf s ALA 94 Ca 0.63 -1.08 0.00 0.00 0.00 0.00 0.00 51.96 51.52 3ktf s ALA 94 Cb -0.17 -1.34 0.00 0.00 0.00 0.00 0.00 23.12 21.61 3ktf s ALA 94 CO 0.44 0.70 0.00 -1.71 0.00 0.00 0.00 175.76 175.20 3ktf n ASN 95 N 0.40 0.00 0.00 0.00 5.15 -1.26 -4.59 115.26 114.96 3ktf n ASN 95 Ca -0.09 -0.76 0.00 0.00 -0.60 0.00 0.00 54.58 53.13 3ktf n ASN 95 Cb 0.52 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.77 3ktf n ASN 95 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 3ktf n ASN 97 N -1.96 0.00 0.00 1.20 3.02 -1.26 -5.16 115.26 111.10 3ktf n ASN 97 Ca 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 54.58 54.57 3ktf n ASN 97 Cb 0.00 0.00 0.12 0.00 -0.61 0.00 0.00 39.78 39.29 3ktf n ASN 97 CO 0.00 0.00 0.00 -1.84 -2.62 0.00 0.00 177.26 172.80