#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knm n ALA 4 N 0.00 0.00 0.41 6.98 0.00 -1.26 -4.18 120.51 122.47 3knm n ALA 4 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.50 3knm n ALA 4 Cb 0.00 0.00 0.21 0.00 0.00 0.00 0.00 19.45 19.66 3knm n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3knm n TYR 5 N 0.00 0.75 -0.10 0.00 4.02 -1.26 -3.69 117.16 116.88 3knm n TYR 5 Ca 0.00 -0.33 -0.11 0.00 -0.01 0.00 0.00 57.90 57.45 3knm n TYR 5 Cb 0.00 -0.09 -0.14 0.00 -0.02 0.00 0.00 39.34 39.09 3knm n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 3knm n ASP 6 N 0.69 0.61 -0.04 7.72 8.00 -1.26 -4.41 116.55 127.86 3knm n ASP 6 Ca 0.15 -0.02 -0.09 0.00 0.71 0.00 0.00 54.79 55.54 3knm n ASP 6 Cb 0.48 0.74 0.06 0.00 -0.02 0.00 0.00 41.12 42.39 3knm n ASP 6 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3knm h VAL 7 N 0.00 1.30 -3.58 2.53 2.07 -1.92 -3.41 116.25 113.23 3knm h VAL 7 Ca -0.52 -1.61 -0.65 0.00 0.82 0.00 0.00 66.70 64.74 3knm h VAL 7 Cb 2.12 1.54 -0.15 0.00 -1.52 0.00 0.00 31.29 33.28 3knm h VAL 7 CO 0.01 0.51 0.05 -0.63 0.02 0.00 0.00 177.57 177.53 3knm s ILE 8 N -4.24 4.92 -0.20 4.57 1.01 -1.26 -1.03 121.20 124.96 3knm s ILE 8 Ca -0.08 0.23 -0.21 0.00 0.00 0.00 0.00 60.65 60.59 3knm s ILE 8 Cb 0.12 -4.10 -0.20 0.00 0.01 0.00 0.00 42.46 38.30 3knm s ILE 8 CO 0.84 -0.42 0.23 -0.07 0.00 0.00 0.00 174.94 175.53 3knm h LEU 9 N 9.40 0.02 -7.58 2.97 3.38 -1.05 -3.48 115.31 118.98 3knm h LEU 9 Ca -0.26 -0.54 0.13 0.00 0.09 0.00 0.00 57.88 57.30 3knm h LEU 9 Cb 1.11 -0.01 -0.09 0.00 0.09 0.00 0.00 40.66 41.76 3knm h LEU 9 CO 0.84 1.50 0.42 0.00 0.09 0.00 0.00 178.44 181.29 3knm s ALA 10 N -2.37 -1.59 0.34 1.53 0.00 -0.98 -4.98 121.76 113.71 3knm s ALA 10 Ca -0.28 0.20 -0.14 0.00 0.00 0.00 0.00 51.96 51.74 3knm s ALA 10 Cb 0.06 0.66 -0.08 0.00 0.00 0.00 0.00 23.12 23.76 3knm s ALA 10 CO 0.60 -0.97 0.74 -1.25 0.00 0.00 0.00 175.76 174.88 3knm s PRO 11 N -3.41 3.94 0.06 0.00 0.04 -1.26 -0.22 135.00 134.14 3knm s PRO 11 Ca 0.10 0.62 -0.32 0.00 0.04 0.00 0.00 61.00 61.44 3knm s PRO 11 Cb -0.02 -2.42 -0.17 0.00 0.04 0.00 0.00 34.50 31.92 3knm s PRO 11 CO 0.00 0.11 1.48 -0.39 0.04 0.00 0.00 177.00 178.24 3knm h VAL 12 N 1.75 0.00 -3.08 -0.36 -1.51 -1.85 -3.43 116.25 107.77 3knm h VAL 12 Ca -0.48 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 64.99 3knm h VAL 12 Cb 1.18 0.00 0.00 0.00 -2.13 0.00 0.00 31.29 30.34 3knm h VAL 12 CO 0.65 0.00 -0.00 0.18 -1.23 0.00 0.00 177.57 177.17 3knm n LEU 13 N -5.10 -2.16 -3.47 4.19 4.77 -1.26 -5.03 117.00 108.93 3knm n LEU 13 Ca -0.14 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.70 3knm n LEU 13 Cb 0.44 -1.08 -0.04 0.00 -2.33 0.00 0.00 43.42 40.42 3knm n LEU 13 CO 0.32 -0.04 0.44 -0.94 -1.33 0.00 0.00 177.39 175.84 3knm s SER 14 N -1.92 -0.59 0.31 -1.43 1.04 -1.26 -4.97 113.70 104.88 3knm s SER 14 Ca 0.00 0.32 0.06 0.00 0.48 0.00 0.00 55.95 56.81 3knm s SER 14 Cb -0.00 0.56 0.84 0.00 0.10 0.00 0.00 66.02 67.52 3knm s SER 14 CO 0.02 -0.78 1.63 -0.08 0.98 0.00 0.00 173.24 175.01 3knm h GLU 15 N 2.44 0.17 -0.17 4.02 4.57 -2.00 0.45 114.58 124.07 3knm h GLU 15 Ca -0.30 -0.01 -0.20 0.00 -1.18 0.00 0.00 59.36 57.67 3knm h GLU 15 Cb 1.23 -0.04 0.00 0.00 -0.16 0.00 0.00 28.75 29.78 3knm h GLU 15 CO 0.38 0.11 -0.70 -0.22 -1.18 0.00 0.00 179.01 177.40 3knm h LYS 16 N 0.18 0.70 -0.33 1.92 3.64 -1.98 -1.76 116.57 118.94 3knm h LYS 16 Ca 0.62 -0.53 0.07 0.00 -1.27 0.00 0.00 60.65 59.54 3knm h LYS 16 Cb 1.34 0.10 -0.07 0.00 -0.41 0.00 0.00 32.23 33.18 3knm h LYS 16 CO -0.70 1.15 -0.15 0.00 -2.27 0.00 0.00 179.45 177.48 3knm h ALA 17 N 0.71 0.11 0.00 5.00 0.00 -0.52 -2.84 119.26 121.71 3knm h ALA 17 Ca -0.03 0.12 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 3knm h ALA 17 Cb 1.31 0.37 0.00 0.00 0.00 0.00 0.00 17.79 19.47 3knm h ALA 17 CO 0.14 -0.54 -0.00 1.88 0.00 0.00 0.00 179.25 180.73 3knm h TYR 18 N -0.10 -0.00 -0.72 0.00 0.05 -1.28 -3.09 116.97 111.82 3knm h TYR 18 Ca 0.17 -0.00 0.21 0.00 0.05 0.00 0.00 58.73 59.16 3knm h TYR 18 Cb 0.35 0.00 -0.03 0.00 1.01 0.00 0.00 36.73 38.07 3knm h TYR 18 CO -0.36 0.50 0.98 0.00 -1.05 0.00 0.00 178.16 178.22 3knm h ALA 19 N 0.49 2.59 0.00 3.88 0.00 -1.08 0.68 119.26 125.82 3knm h ALA 19 Ca -0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 3knm h ALA 19 Cb 0.50 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 3knm h ALA 19 CO 0.00 -1.35 -0.33 0.78 0.00 0.00 0.00 179.25 178.35 3knm h GLY 20 N 0.00 0.00 1.83 0.00 0.00 -1.42 -3.23 103.07 100.24 3knm h GLY 20 Ca 0.34 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.67 3knm h GLY 20 CO -0.00 0.00 0.05 0.69 0.00 0.00 0.00 176.54 177.28 3knm n PHE 21 N -3.22 0.29 0.24 5.60 0.99 0.24 -2.00 117.46 119.59 3knm n PHE 21 Ca 0.02 0.15 -0.17 0.00 -0.00 0.00 0.00 57.45 57.45 3knm n PHE 21 Cb 0.63 -0.70 -0.10 0.00 -1.00 0.00 0.00 39.48 38.31 3knm n PHE 21 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3knm h ALA 22 N 1.83 -1.10 -3.01 4.37 0.00 -1.71 -3.43 119.26 116.20 3knm h ALA 22 Ca 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.74 3knm h ALA 22 Cb 0.10 0.77 0.00 0.00 0.00 0.00 0.00 17.79 18.67 3knm h ALA 22 CO 0.00 -1.16 0.00 0.39 0.00 0.00 0.00 179.25 178.48 3knm n GLU 23 N -5.44 1.81 -2.39 0.00 4.71 -0.85 -4.95 120.64 113.54 3knm n GLU 23 Ca -0.11 0.00 -0.41 0.00 -0.01 0.00 0.00 57.16 56.64 3knm n GLU 23 Cb 0.44 0.00 0.03 0.00 -1.01 0.00 0.00 31.44 30.89 3knm n GLU 23 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 3knm n GLY 24 N 5.00 5.92 2.90 0.62 0.00 -1.26 -4.84 105.19 113.53 3knm n GLY 24 Ca 0.00 -2.53 -0.29 0.00 0.00 0.00 0.00 46.02 43.20 3knm n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3knm s LYS 25 N -4.19 2.29 -0.02 1.61 1.02 -1.23 0.16 119.74 119.38 3knm s LYS 25 Ca 0.44 -3.11 -0.16 0.00 0.02 0.00 0.00 55.97 53.16 3knm s LYS 25 Cb 0.27 -3.35 -0.06 0.00 -0.52 0.00 0.00 37.83 34.18 3knm s LYS 25 CO -0.23 -1.24 0.45 0.71 -0.92 0.00 0.00 175.35 174.13 3knm s TYR 26 N -1.08 3.69 -0.08 3.18 1.51 -0.38 -4.05 117.35 120.13 3knm s TYR 26 Ca 0.23 1.01 0.04 0.00 -1.01 0.00 0.00 57.07 57.34 3knm s TYR 26 Cb -0.11 -2.39 -0.01 0.00 -0.11 0.00 0.00 41.96 39.34 3knm s TYR 26 CO -0.12 0.52 -0.20 -0.08 -1.11 0.00 0.00 175.55 174.56 3knm s THR 27 N -0.67 2.43 0.09 -0.71 -1.32 -1.26 -0.35 115.64 113.85 3knm s THR 27 Ca 0.25 -0.91 0.03 0.00 -1.21 0.00 0.00 61.69 59.85 3knm s THR 27 Cb -0.17 -1.94 -0.03 0.00 -1.51 0.00 0.00 72.50 68.85 3knm s THR 27 CO 0.13 0.56 -0.10 -0.36 -2.21 0.00 0.00 174.62 172.65 3knm s PHE 28 N 0.01 0.99 -0.24 9.09 0.40 0.84 -2.70 117.98 126.38 3knm s PHE 28 Ca -0.07 -0.65 -0.28 0.00 -0.60 0.00 0.00 56.93 55.33 3knm s PHE 28 Cb -0.15 -0.55 0.01 0.00 0.51 0.00 0.00 43.02 42.84 3knm s PHE 28 CO 0.05 -0.03 0.98 -1.58 0.70 0.00 0.00 175.22 175.34 3knm s TRP 29 N -2.36 3.33 0.17 0.36 0.52 0.69 -0.38 118.94 121.26 3knm s TRP 29 Ca 0.03 1.36 0.10 0.00 0.02 0.00 0.00 56.10 57.62 3knm s TRP 29 Cb -0.03 -3.22 -0.04 0.00 -1.15 0.00 0.00 33.47 29.03 3knm s TRP 29 CO -0.00 -0.47 -0.22 0.14 0.02 0.00 0.00 176.95 176.42 3knm s VAL 30 N 3.11 2.07 0.09 4.03 -7.23 -0.88 -0.54 120.40 121.05 3knm s VAL 30 Ca 0.41 -1.92 -0.36 0.00 -1.81 0.00 0.00 61.98 58.30 3knm s VAL 30 Cb -0.15 -1.94 -0.17 0.00 0.56 0.00 0.00 36.38 34.68 3knm s VAL 30 CO 0.07 -0.18 1.32 1.57 -0.31 0.00 0.00 175.10 177.57 3knm n HIS 31 N 0.40 1.49 -0.21 2.82 -0.00 -0.19 -3.97 115.22 115.55 3knm n HIS 31 Ca -0.14 0.64 0.22 0.00 0.46 0.00 0.00 57.72 58.91 3knm n HIS 31 Cb 0.56 -2.33 0.59 0.00 -0.12 0.00 0.00 29.99 28.69 3knm n HIS 31 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 3knm h PRO 32 N 4.45 0.25 -1.14 1.57 0.13 -1.92 -1.63 132.00 133.70 3knm h PRO 32 Ca -0.47 -0.01 -0.35 0.00 -0.87 0.00 0.00 66.00 64.29 3knm h PRO 32 Cb 1.34 -0.06 -0.18 0.00 0.13 0.00 0.00 31.00 32.23 3knm h PRO 32 CO 0.77 0.16 0.44 1.63 -0.23 0.00 0.00 178.00 180.78 3knm n LYS 33 N -4.43 1.84 -2.62 0.86 4.76 -1.26 -4.91 118.16 112.40 3knm n LYS 33 Ca 0.19 -1.87 -0.23 0.00 -2.87 0.00 0.00 58.31 53.53 3knm n LYS 33 Cb 0.79 -1.73 0.09 0.00 -1.84 0.00 0.00 35.03 32.34 3knm n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3knm s ALA 34 N -2.10 3.79 -0.02 7.82 0.00 -0.62 -5.12 121.76 125.52 3knm s ALA 34 Ca 0.36 -1.68 -0.01 0.00 0.00 0.00 0.00 51.96 50.63 3knm s ALA 34 Cb 0.29 -1.99 0.01 0.00 0.00 0.00 0.00 23.12 21.43 3knm s ALA 34 CO 0.04 -1.30 0.05 0.95 0.00 0.00 0.00 175.76 175.49 3knm s THR 35 N -3.05 -0.01 0.40 0.00 -4.23 -1.26 -4.99 115.64 102.50 3knm s THR 35 Ca 0.64 0.04 0.29 0.00 -1.18 0.00 0.00 61.69 61.48 3knm s THR 35 Cb -0.06 -0.08 0.45 0.00 1.34 0.00 0.00 72.50 74.15 3knm s THR 35 CO 0.43 0.02 1.46 0.29 -0.54 0.00 0.00 174.62 176.28 3knm n LYS 36 N 3.28 -0.04 0.05 3.99 5.02 -1.26 0.18 118.16 129.38 3knm n LYS 36 Ca -0.15 1.19 -0.20 0.00 -2.02 0.00 0.00 58.31 57.12 3knm n LYS 36 Cb 0.58 -2.31 -0.11 0.00 -0.02 0.00 0.00 35.03 33.16 3knm n LYS 36 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 3knm h THR 37 N 0.00 1.30 0.00 -0.18 2.02 -1.99 -2.36 112.91 111.70 3knm h THR 37 Ca 0.82 -2.29 -0.12 0.00 0.77 0.00 0.00 66.41 65.59 3knm h THR 37 Cb 2.59 2.51 -0.02 0.00 -1.74 0.00 0.00 68.15 71.49 3knm h THR 37 CO -0.47 0.70 -0.74 1.05 0.37 0.00 0.00 175.52 176.43 3knm h GLU 38 N 0.29 0.00 -0.03 6.66 4.11 -0.40 -3.10 114.58 122.11 3knm h GLU 38 Ca -0.14 0.00 -0.09 0.00 0.07 0.00 0.00 59.36 59.20 3knm h GLU 38 Cb 1.71 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.95 3knm h GLU 38 CO 0.20 0.47 -0.42 0.82 0.07 0.00 0.00 179.01 180.15 3knm h ILE 39 N 0.00 1.30 0.00 -1.06 2.04 0.19 -2.13 117.51 117.84 3knm h ILE 39 Ca -0.04 -1.46 0.00 0.00 1.00 0.00 0.00 64.86 64.36 3knm h ILE 39 Cb 1.44 1.75 0.00 0.00 -0.74 0.00 0.00 36.82 39.27 3knm h ILE 39 CO 0.06 0.42 0.00 1.17 0.00 0.00 0.00 178.15 179.80 3knm n LYS 40 N -4.04 0.00 -0.24 2.37 4.81 -0.89 -2.26 118.16 117.91 3knm n LYS 40 Ca -0.02 0.26 0.32 0.00 -0.87 0.00 0.00 58.31 58.01 3knm n LYS 40 Cb 0.45 -1.24 0.64 0.00 0.02 0.00 0.00 35.03 34.91 3knm n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 3knm h ASN 41 N 0.00 0.00 0.28 3.14 -0.26 -1.61 0.28 115.58 117.40 3knm h ASN 41 Ca 0.00 0.00 -0.01 0.00 -0.56 0.00 0.00 56.30 55.73 3knm h ASN 41 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.26 3knm h ASN 41 CO 0.00 0.00 -0.14 0.00 -1.06 0.00 0.00 177.43 176.23 3knm h ALA 42 N 1.02 -1.09 -0.05 -0.83 0.00 -1.13 -1.41 119.26 115.78 3knm h ALA 42 Ca 0.51 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.33 3knm h ALA 42 Cb 2.48 0.16 -0.00 0.00 0.00 0.00 0.00 17.79 20.43 3knm h ALA 42 CO -0.01 -1.06 0.03 0.28 0.00 0.00 0.00 179.25 178.49 3knm h VAL 43 N -0.38 1.06 -1.44 0.00 2.07 -0.38 -2.17 116.25 115.01 3knm h VAL 43 Ca -0.04 -0.16 0.44 0.00 0.82 0.00 0.00 66.70 67.76 3knm h VAL 43 Cb 0.29 1.08 -0.10 0.00 -1.52 0.00 0.00 31.29 31.04 3knm h VAL 43 CO 0.06 0.05 0.98 -0.08 0.02 0.00 0.00 177.57 178.60 3knm h GLU 44 N 0.01 0.07 -0.00 1.57 4.81 -0.56 -0.18 114.58 120.30 3knm h GLU 44 Ca 0.02 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.24 3knm h GLU 44 Cb 0.05 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.42 3knm h GLU 44 CO -0.00 0.05 -0.38 0.25 -0.73 0.00 0.00 179.01 178.19 3knm n THR 45 N -4.41 0.00 0.04 0.32 -2.24 -0.53 -2.84 114.28 104.60 3knm n THR 45 Ca 0.36 -0.31 -0.20 0.00 -2.27 0.00 0.00 64.05 61.64 3knm n THR 45 Cb 1.50 1.08 -0.14 0.00 -2.10 0.00 0.00 70.33 70.67 3knm n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3knm h ALA 46 N 1.91 0.35 -0.24 6.98 0.00 -0.44 -3.37 119.26 124.45 3knm h ALA 46 Ca 0.00 -1.26 0.00 0.00 0.00 0.00 0.00 54.91 53.65 3knm h ALA 46 Cb 0.35 0.51 0.00 0.00 0.00 0.00 0.00 17.79 18.66 3knm h ALA 46 CO 0.00 1.22 0.00 1.19 0.00 0.00 0.00 179.25 181.66 3knm n PHE 47 N -3.46 0.85 -3.48 0.00 3.01 -0.48 -5.01 117.46 108.89 3knm n PHE 47 Ca -0.25 -0.88 -0.18 0.00 1.01 0.00 0.00 57.45 57.15 3knm n PHE 47 Cb 1.06 -0.29 0.00 0.00 -0.01 0.00 0.00 39.48 40.24 3knm n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3knm n LYS 48 N -0.55 -0.76 -1.79 -1.08 4.01 -1.18 -4.93 118.16 111.88 3knm n LYS 48 Ca 0.21 0.19 0.00 0.00 -0.51 0.00 0.00 58.31 58.20 3knm n LYS 48 Cb 0.86 -1.12 0.00 0.00 -0.51 0.00 0.00 35.03 34.26 3knm n LYS 48 CO 0.00 0.00 0.00 1.33 -1.11 0.00 0.00 177.40 177.62 3knm n VAL 49 N -2.24 0.00 -4.03 -0.18 0.24 -1.13 -5.05 118.33 105.93 3knm n VAL 49 Ca -0.14 0.00 -0.31 0.00 -2.04 0.00 0.00 64.34 61.85 3knm n VAL 49 Cb 0.36 0.00 -0.16 0.00 -1.47 0.00 0.00 33.84 32.57 3knm n VAL 49 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 3knm s LYS 50 N -1.85 2.40 -0.06 7.34 2.47 -1.26 -4.63 119.74 124.15 3knm s LYS 50 Ca 0.00 -0.60 -0.18 0.00 -1.56 0.00 0.00 55.97 53.63 3knm s LYS 50 Cb 0.00 -2.18 -0.05 0.00 -1.46 0.00 0.00 37.83 34.14 3knm s LYS 50 CO 0.00 -0.23 0.50 0.08 0.16 0.00 0.00 175.35 175.85 3knm s VAL 51 N 1.46 5.06 -0.03 4.02 1.01 -1.26 0.97 120.40 131.63 3knm s VAL 51 Ca 0.05 1.01 0.00 0.00 0.00 0.00 0.00 61.98 63.05 3knm s VAL 51 Cb -0.13 -3.83 -0.00 0.00 0.00 0.00 0.00 36.38 32.42 3knm s VAL 51 CO -0.11 0.41 0.25 0.52 0.00 0.00 0.00 175.10 176.17 3knm n VAL 52 N 2.95 0.00 -3.59 2.92 0.31 0.39 -4.80 118.33 116.51 3knm n VAL 52 Ca -0.09 -0.50 -0.14 0.00 -0.01 0.00 0.00 64.34 63.61 3knm n VAL 52 Cb 0.52 1.00 -0.06 0.00 -0.91 0.00 0.00 33.84 34.38 3knm n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3knm s LYS 53 N -0.56 0.83 0.02 5.55 2.20 -1.18 -4.95 119.74 121.65 3knm s LYS 53 Ca 0.00 0.62 0.04 0.00 -0.36 0.00 0.00 55.97 56.26 3knm s LYS 53 Cb 0.00 0.40 -0.02 0.00 -1.51 0.00 0.00 37.83 36.70 3knm s LYS 53 CO 0.01 -0.17 -0.11 0.08 -0.36 0.00 0.00 175.35 174.80 3knm s VAL 54 N -0.28 0.84 -0.01 4.02 1.01 -1.26 -0.31 120.40 124.40 3knm s VAL 54 Ca -0.03 -0.77 0.01 0.00 0.00 0.00 0.00 61.98 61.19 3knm s VAL 54 Cb -0.03 -0.77 0.01 0.00 0.00 0.00 0.00 36.38 35.59 3knm s VAL 54 CO 0.03 0.01 -0.02 0.20 0.00 0.00 0.00 175.10 175.32 3knm s ASN 55 N -0.85 0.38 0.02 3.32 0.01 -0.12 -4.99 114.94 112.70 3knm s ASN 55 Ca 0.00 -0.05 0.01 0.00 -0.71 0.00 0.00 52.86 52.12 3knm s ASN 55 Cb -0.06 -0.10 -0.01 0.00 0.41 0.00 0.00 41.25 41.48 3knm s ASN 55 CO 0.00 -0.01 -0.05 0.42 -1.51 0.00 0.00 177.10 175.96 3knm s THR 56 N 0.30 0.31 0.05 1.60 -4.23 -1.26 -0.24 115.64 112.17 3knm s THR 56 Ca -0.03 -0.59 -0.05 0.00 -1.18 0.00 0.00 61.69 59.84 3knm s THR 56 Cb -0.05 -0.35 -0.02 0.00 1.34 0.00 0.00 72.50 73.42 3knm s THR 56 CO -0.01 -0.19 0.09 -1.48 -0.54 0.00 0.00 174.62 172.49 3knm s LEU 57 N -0.83 1.87 0.23 4.79 0.05 -0.94 -5.02 118.68 118.82 3knm s LEU 57 Ca -0.06 -0.66 0.05 0.00 0.05 0.00 0.00 54.13 53.51 3knm s LEU 57 Cb -0.06 0.61 -0.03 0.00 -2.05 0.00 0.00 46.19 44.66 3knm s LEU 57 CO -0.00 -0.57 0.31 -1.00 -0.55 0.00 0.00 176.35 174.53 3knm s HIS 58 N -3.16 3.38 -0.37 3.48 3.76 -1.26 -1.22 115.29 119.89 3knm s HIS 58 Ca -0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 55.06 54.89 3knm s HIS 58 Cb 0.02 -1.55 0.13 0.00 1.11 0.00 0.00 32.58 32.29 3knm s HIS 58 CO -0.07 0.47 0.19 0.08 -0.85 0.00 0.00 174.74 174.56 3knm s VAL 59 N -1.96 0.78 -0.56 -0.90 1.01 0.57 -4.91 120.40 114.42 3knm s VAL 59 Ca 0.34 -1.89 -0.31 0.00 0.00 0.00 0.00 61.98 60.12 3knm s VAL 59 Cb -0.09 -1.57 -0.13 0.00 0.00 0.00 0.00 36.38 34.59 3knm s VAL 59 CO 0.28 -0.86 2.39 0.54 0.00 0.00 0.00 175.10 177.45 3knm n ARG 60 N 4.14 0.78 -1.50 2.72 1.74 -1.26 -2.02 116.66 121.25 3knm n ARG 60 Ca 0.06 0.12 -0.49 0.00 -0.77 0.00 0.00 57.85 56.77 3knm n ARG 60 Cb 0.38 -2.51 -0.06 0.00 -1.02 0.00 0.00 32.46 29.24 3knm n ARG 60 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3knm n GLY 61 N 6.38 0.68 3.54 -0.13 0.00 -1.25 -4.83 105.19 109.58 3knm n GLY 61 Ca 0.46 0.90 -0.57 0.00 0.00 0.00 0.00 46.02 46.81 3knm n GLY 61 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3knm n LYS 62 N 8.15 0.39 -2.51 1.61 5.02 -1.26 -3.88 118.16 125.68 3knm n LYS 62 Ca 0.37 0.14 -0.40 0.00 -2.02 0.00 0.00 58.31 56.40 3knm n LYS 62 Cb 0.28 -1.69 -0.04 0.00 -0.02 0.00 0.00 35.03 33.55 3knm n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 3knm s LYS 63 N 0.31 4.66 0.04 1.97 -2.85 -1.26 -2.47 119.74 120.14 3knm s LYS 63 Ca 0.89 1.76 -0.00 0.00 -1.00 0.00 0.00 55.97 57.62 3knm s LYS 63 Cb -1.17 -3.21 -0.03 0.00 -2.06 0.00 0.00 37.83 31.35 3knm s LYS 63 CO 0.55 0.23 -0.04 0.15 0.10 0.00 0.00 175.35 176.34 3knm s LYS 64 N -1.27 0.53 0.11 1.78 1.02 0.12 -4.90 119.74 117.13 3knm s LYS 64 Ca 0.45 -1.02 0.07 0.00 0.02 0.00 0.00 55.97 55.48 3knm s LYS 64 Cb -0.31 0.12 -0.04 0.00 -0.52 0.00 0.00 37.83 37.09 3knm s LYS 64 CO 0.39 -0.08 -0.17 0.50 -0.92 0.00 0.00 175.35 175.08 3knm s ARG 65 N -3.06 1.05 -0.26 1.68 3.52 -1.26 -1.07 118.95 119.55 3knm s ARG 65 Ca -0.00 -1.18 -0.01 0.00 -0.13 0.00 0.00 55.73 54.40 3knm s ARG 65 Cb 0.02 -1.11 0.13 0.00 -1.56 0.00 0.00 34.95 32.42 3knm s ARG 65 CO -0.06 0.24 0.30 -1.17 -0.81 0.00 0.00 175.30 173.80 3knm s LEU 66 N -2.17 -0.33 0.00 -0.88 0.20 -0.94 -5.00 118.68 109.56 3knm s LEU 66 Ca 0.07 -0.44 0.00 0.00 0.69 0.00 0.00 54.13 54.45 3knm s LEU 66 Cb -0.08 0.64 0.00 0.00 -0.43 0.00 0.00 46.19 46.32 3knm s LEU 66 CO 0.04 -0.36 0.00 0.61 -0.29 0.00 0.00 176.35 176.35 3knm n GLY 67 N 5.33 0.40 1.86 7.98 0.00 -1.26 -2.58 105.19 116.92 3knm n GLY 67 Ca -0.03 -0.83 0.00 0.00 0.00 0.00 0.00 46.02 45.17 3knm n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3knm n ARG 68 N 9.97 4.11 -3.41 1.61 1.85 -1.26 -4.85 116.66 124.68 3knm n ARG 68 Ca 0.00 -3.11 -0.45 0.00 -1.00 0.00 0.00 57.85 53.29 3knm n ARG 68 Cb 0.00 -2.21 -0.04 0.00 -1.05 0.00 0.00 32.46 29.17 3knm n ARG 68 CO 0.00 0.00 0.00 0.71 -0.01 0.00 0.00 177.63 178.33 3knm s TYR 69 N -2.91 3.69 -0.04 2.89 1.51 -1.07 -5.04 117.35 116.40 3knm s TYR 69 Ca 0.54 -2.15 -0.30 0.00 -1.01 0.00 0.00 57.07 54.15 3knm s TYR 69 Cb 0.42 -3.69 -0.05 0.00 -0.11 0.00 0.00 41.96 38.54 3knm s TYR 69 CO 0.14 -0.96 1.39 -1.17 -1.11 0.00 0.00 175.55 173.84 3knm s LEU 70 N 0.10 4.29 0.29 -1.29 0.20 -1.26 -2.22 118.68 118.79 3knm s LEU 70 Ca 0.18 2.04 -0.07 0.00 0.69 0.00 0.00 54.13 56.96 3knm s LEU 70 Cb -0.12 -3.55 -0.00 0.00 -0.43 0.00 0.00 46.19 42.08 3knm s LEU 70 CO -0.08 -0.74 0.45 -0.83 -0.29 0.00 0.00 176.35 174.86 3knm s GLY 71 N 2.03 1.04 -0.03 7.98 0.00 -0.23 -5.00 107.32 113.11 3knm s GLY 71 Ca 0.63 -1.24 0.01 0.00 0.00 0.00 0.00 44.72 44.12 3knm s GLY 71 CO 0.25 -0.87 -0.04 0.54 0.00 0.00 0.00 173.10 172.98 3knm s LYS 72 N -3.57 0.55 0.73 2.90 3.01 -1.26 0.11 119.74 122.21 3knm s LYS 72 Ca 0.28 -0.09 -0.12 0.00 -1.01 0.00 0.00 55.97 55.03 3knm s LYS 72 Cb 0.00 -0.59 0.03 0.00 -1.01 0.00 0.00 37.83 36.26 3knm s LYS 72 CO 0.14 -0.02 1.09 1.03 0.51 0.00 0.00 175.35 178.10 3knm s ARG 73 N 0.56 2.50 0.51 1.68 0.52 -1.03 -4.89 118.95 118.81 3knm s ARG 73 Ca -0.07 1.21 -0.23 0.00 -0.52 0.00 0.00 55.73 56.13 3knm s ARG 73 Cb -0.10 -1.93 -0.06 0.00 0.52 0.00 0.00 34.95 33.39 3knm s ARG 73 CO -0.00 -1.46 1.33 -1.25 0.02 0.00 0.00 175.30 173.94 3knm s PRO 74 N -4.68 3.35 0.33 3.54 0.04 -1.26 -4.30 135.00 132.01 3knm s PRO 74 Ca 0.62 2.18 -0.26 0.00 0.04 0.00 0.00 61.00 63.58 3knm s PRO 74 Cb -0.18 -2.36 -0.10 0.00 0.04 0.00 0.00 34.50 31.91 3knm s PRO 74 CO 0.51 -1.01 0.98 -0.51 0.04 0.00 0.00 177.00 177.02 3knm s ASP 75 N -0.95 7.24 0.18 6.66 1.11 -1.26 -3.85 116.67 125.79 3knm s ASP 75 Ca 0.68 1.94 0.06 0.00 0.18 0.00 0.00 52.55 55.41 3knm s ASP 75 Cb -0.39 -2.59 -0.05 0.00 1.07 0.00 0.00 42.92 40.97 3knm s ASP 75 CO 0.47 -0.14 -0.11 -0.13 1.18 0.00 0.00 175.17 176.44 3knm s ARG 76 N -1.99 1.19 0.09 8.23 0.52 -0.86 -4.87 118.95 121.26 3knm s ARG 76 Ca 0.50 -1.53 0.08 0.00 -0.52 0.00 0.00 55.73 54.27 3knm s ARG 76 Cb -0.22 -0.80 -0.03 0.00 0.52 0.00 0.00 34.95 34.42 3knm s ARG 76 CO 0.27 0.10 -0.22 0.21 0.02 0.00 0.00 175.30 175.68 3knm s LYS 77 N -3.72 1.27 -0.00 3.54 2.20 -1.25 0.21 119.74 121.98 3knm s LYS 77 Ca 0.20 -1.13 0.00 0.00 -0.36 0.00 0.00 55.97 54.68 3knm s LYS 77 Cb 0.02 -1.53 0.00 0.00 -1.51 0.00 0.00 37.83 34.81 3knm s LYS 77 CO 0.04 0.37 -0.00 -1.59 -0.36 0.00 0.00 175.35 173.80 3knm s LYS 78 N -1.70 0.04 -0.12 4.03 -2.85 -0.36 -2.06 119.74 116.72 3knm s LYS 78 Ca 0.08 -0.00 -0.00 0.00 -1.00 0.00 0.00 55.97 55.05 3knm s LYS 78 Cb -0.10 -0.07 -0.02 0.00 -2.06 0.00 0.00 37.83 35.59 3knm s LYS 78 CO 0.04 -0.00 -0.12 0.00 0.10 0.00 0.00 175.35 175.36 3knm s ALA 79 N 0.09 2.68 -0.29 0.59 0.00 0.49 -2.22 121.76 123.09 3knm s ALA 79 Ca -0.01 -0.89 -0.01 0.00 0.00 0.00 0.00 51.96 51.05 3knm s ALA 79 Cb -0.01 -1.23 0.05 0.00 0.00 0.00 0.00 23.12 21.92 3knm s ALA 79 CO -0.00 0.28 -0.01 -1.50 0.00 0.00 0.00 175.76 174.53 3knm s ILE 80 N 0.22 2.93 0.17 0.00 -1.16 0.67 -0.11 121.20 123.92 3knm s ILE 80 Ca -0.08 -1.37 0.05 0.00 -0.51 0.00 0.00 60.65 58.74 3knm s ILE 80 Cb -0.15 -2.68 -0.04 0.00 0.61 0.00 0.00 42.46 40.21 3knm s ILE 80 CO 0.05 -0.08 0.15 0.68 -2.81 0.00 0.00 174.94 172.93 3knm s VAL 81 N 1.25 4.55 -0.27 4.00 -7.23 0.52 -0.95 120.40 122.28 3knm s VAL 81 Ca -0.05 -1.06 -0.06 0.00 -1.81 0.00 0.00 61.98 59.00 3knm s VAL 81 Cb -0.20 -3.33 0.00 0.00 0.56 0.00 0.00 36.38 33.42 3knm s VAL 81 CO -0.01 -0.11 0.04 -1.58 -0.31 0.00 0.00 175.10 173.12 3knm s GLN 82 N -3.14 3.18 0.24 4.82 2.00 0.57 -1.24 119.66 126.09 3knm s GLN 82 Ca 0.31 -0.78 -0.18 0.00 -2.00 0.00 0.00 55.36 52.71 3knm s GLN 82 Cb -0.10 -3.26 -0.08 0.00 0.80 0.00 0.00 33.01 30.37 3knm s GLN 82 CO 0.24 -0.36 0.71 0.14 -0.50 0.00 0.00 175.29 175.51 3knm s VAL 83 N 1.49 4.63 0.16 1.34 -7.23 0.42 0.15 120.40 121.35 3knm s VAL 83 Ca 0.03 1.14 -0.33 0.00 -1.81 0.00 0.00 61.98 61.01 3knm s VAL 83 Cb -0.16 -3.78 -0.16 0.00 0.56 0.00 0.00 36.38 32.83 3knm s VAL 83 CO 0.01 0.11 1.09 0.00 -0.31 0.00 0.00 175.10 176.00 3knm n ALA 84 N 0.44 -1.29 -1.51 1.32 0.00 0.27 -4.60 120.51 115.16 3knm n ALA 84 Ca -0.01 0.48 -0.46 0.00 0.00 0.00 0.00 53.44 53.45 3knm n ALA 84 Cb 0.52 -1.96 -0.02 0.00 0.00 0.00 0.00 19.45 17.99 3knm n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3knm n PRO 85 N 1.65 0.77 -0.32 0.00 -0.04 -1.26 -2.58 135.00 133.22 3knm n PRO 85 Ca 0.16 0.27 0.00 0.00 -0.04 0.00 0.00 63.50 63.89 3knm n PRO 85 Cb 0.23 -1.49 0.00 0.00 -0.04 0.00 0.00 33.50 32.20 3knm n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3knm n GLY 86 N 1.56 0.80 3.19 0.55 0.00 -1.26 -5.05 105.19 104.99 3knm n GLY 86 Ca 0.13 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.91 3knm n GLY 86 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knm n GLN 87 N -2.00 0.57 -3.66 1.61 10.64 -1.06 -5.17 117.38 118.30 3knm n GLN 87 Ca 0.00 -3.29 -0.05 0.00 -1.83 0.00 0.00 57.00 51.83 3knm n GLN 87 Cb 0.00 1.90 -0.02 0.00 -0.86 0.00 0.00 30.24 31.26 3knm n GLN 87 CO 0.00 0.00 0.00 -1.59 -1.83 0.00 0.00 177.06 173.64 3knm s LYS 88 N -3.47 1.00 -0.54 2.61 -2.85 -1.26 -4.87 119.74 110.37 3knm s LYS 88 Ca 0.22 -0.50 -0.17 0.00 -1.00 0.00 0.00 55.97 54.53 3knm s LYS 88 Cb 0.01 0.37 0.11 0.00 -2.06 0.00 0.00 37.83 36.27 3knm s LYS 88 CO 0.16 -0.45 0.52 0.42 0.10 0.00 0.00 175.35 176.10 3knm s ILE 89 N -3.15 5.14 0.49 3.79 1.01 -1.26 -4.92 121.20 122.30 3knm s ILE 89 Ca 0.10 -1.32 0.17 0.00 0.00 0.00 0.00 60.65 59.60 3knm s ILE 89 Cb -0.01 -4.33 0.31 0.00 0.01 0.00 0.00 42.46 38.44 3knm s ILE 89 CO -0.02 -0.87 2.07 -0.33 0.00 0.00 0.00 174.94 175.79 3knm h GLU 90 N 8.92 0.14 -0.08 2.79 4.39 -1.98 -1.96 114.58 126.80 3knm h GLU 90 Ca -0.30 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.40 3knm h GLU 90 Cb 1.10 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.72 3knm h GLU 90 CO 1.02 0.09 0.00 0.00 -1.16 0.00 0.00 179.01 178.97 3knm n ALA 91 N -2.55 1.96 0.00 3.43 0.00 -1.26 -3.05 120.51 119.04 3knm n ALA 91 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.47 3knm n ALA 91 Cb 0.26 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.71 3knm n ALA 91 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3knm n LEU 92 N -0.38 0.00 -4.60 0.00 4.77 -0.74 -4.99 117.00 111.06 3knm n LEU 92 Ca 0.00 0.00 -0.43 0.00 -0.03 0.00 0.00 56.01 55.55 3knm n LEU 92 Cb 0.02 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.08 3knm n LEU 92 CO 0.00 0.00 1.85 -1.61 -1.33 0.00 0.00 177.39 176.30 3knm s GLU 93 N -1.21 3.12 0.00 3.23 0.41 -1.17 -4.68 118.70 118.40 3knm s GLU 93 Ca 0.00 2.01 0.00 0.00 -0.41 0.00 0.00 54.97 56.57 3knm s GLU 93 Cb 0.00 -4.37 0.00 0.00 -1.78 0.00 0.00 34.13 27.98 3knm s GLU 93 CO 0.00 -2.12 0.00 0.41 -0.49 0.00 0.00 175.26 173.06 3knm n GLY 94 N 5.76 2.88 0.00 -1.39 0.00 -1.26 -5.09 105.19 106.09 3knm n GLY 94 Ca 0.30 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.39 3knm n GLY 94 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22