#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kit n ALA 4 N 0.00 0.00 -1.09 6.98 0.00 -1.26 -4.39 120.51 120.76 3kit n ALA 4 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 3kit n ALA 4 Cb 0.00 0.00 0.27 0.00 0.00 0.00 0.00 19.45 19.72 3kit n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kit n TYR 5 N 0.00 1.49 0.46 0.00 4.02 -1.26 -4.09 117.16 117.79 3kit n TYR 5 Ca 0.00 -1.09 0.05 0.00 -0.01 0.00 0.00 57.90 56.85 3kit n TYR 5 Cb 0.00 -0.47 -0.03 0.00 -0.02 0.00 0.00 39.34 38.82 3kit n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 3kit n ASP 6 N -0.44 0.83 0.02 7.72 8.00 -1.26 -4.50 116.55 126.92 3kit n ASP 6 Ca 0.30 -0.91 -0.22 0.00 0.71 0.00 0.00 54.79 54.67 3kit n ASP 6 Cb 1.09 0.75 -0.14 0.00 -0.02 0.00 0.00 41.12 42.79 3kit n ASP 6 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3kit h VAL 7 N 0.55 1.05 -3.46 2.53 2.07 -1.93 -3.42 116.25 113.63 3kit h VAL 7 Ca 0.00 -2.43 -0.60 0.00 0.82 0.00 0.00 66.70 64.49 3kit h VAL 7 Cb 0.29 2.75 -0.11 0.00 -1.52 0.00 0.00 31.29 32.70 3kit h VAL 7 CO 0.00 0.73 0.12 -0.63 0.02 0.00 0.00 177.57 177.81 3kit s ILE 8 N -2.49 5.01 -0.24 4.57 1.09 -1.26 -1.57 121.20 126.32 3kit s ILE 8 Ca -0.19 1.11 -0.16 0.00 -1.10 0.00 0.00 60.65 60.32 3kit s ILE 8 Cb 0.04 -3.92 -0.10 0.00 -1.06 0.00 0.00 42.46 37.42 3kit s ILE 8 CO 0.78 0.07 -0.33 0.18 -0.10 0.00 0.00 174.94 175.55 3kit n LEU 9 N 5.40 1.94 0.00 2.97 4.77 -0.31 -4.93 117.00 126.86 3kit n LEU 9 Ca -0.01 0.35 -0.04 0.00 -0.03 0.00 0.00 56.01 56.27 3kit n LEU 9 Cb 0.49 -0.80 -0.01 0.00 -2.33 0.00 0.00 43.42 40.78 3kit n LEU 9 CO 0.43 0.24 0.06 0.00 -1.33 0.00 0.00 177.39 176.79 3kit n ALA 10 N -4.27 -0.14 -2.43 -1.18 0.00 -1.15 -5.01 120.51 106.33 3kit n ALA 10 Ca -0.38 -0.44 -0.25 0.00 0.00 0.00 0.00 53.44 52.37 3kit n ALA 10 Cb 0.73 0.35 -0.06 0.00 0.00 0.00 0.00 19.45 20.48 3kit n ALA 10 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3kit s PRO 11 N -2.20 2.26 0.00 0.00 0.04 -1.26 -2.16 135.00 131.68 3kit s PRO 11 Ca 0.08 -1.87 0.00 0.00 0.04 0.00 0.00 61.00 59.25 3kit s PRO 11 Cb -0.00 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.52 3kit s PRO 11 CO 0.06 -0.21 0.00 1.33 0.04 0.00 0.00 177.00 178.22 3kit n VAL 12 N -1.34 0.00 -2.21 -0.36 0.24 -0.49 -4.61 118.33 109.56 3kit n VAL 12 Ca -0.02 0.17 -0.03 0.00 -2.04 0.00 0.00 64.34 62.42 3kit n VAL 12 Cb 0.64 -0.45 0.01 0.00 -1.47 0.00 0.00 33.84 32.58 3kit n VAL 12 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 3kit n LEU 13 N 0.00 -2.32 -3.63 1.34 4.77 -1.26 -4.96 117.00 110.94 3kit n LEU 13 Ca 0.00 -0.09 -0.15 0.00 -0.03 0.00 0.00 56.01 55.73 3kit n LEU 13 Cb 0.00 -0.90 -0.08 0.00 -2.33 0.00 0.00 43.42 40.11 3kit n LEU 13 CO 0.00 0.06 0.30 -0.94 -1.33 0.00 0.00 177.39 175.48 3kit s SER 14 N -3.20 -0.57 0.14 -1.43 1.04 -1.26 -5.02 113.70 103.39 3kit s SER 14 Ca 0.00 0.89 -0.12 0.00 0.48 0.00 0.00 55.95 57.20 3kit s SER 14 Cb -0.00 0.87 0.13 0.00 0.10 0.00 0.00 66.02 67.12 3kit s SER 14 CO 0.11 -0.37 0.96 1.21 0.98 0.00 0.00 173.24 176.13 3kit n GLU 15 N 1.94 -0.16 -0.35 4.02 4.07 -1.26 0.63 120.64 129.53 3kit n GLU 15 Ca -0.17 0.95 -0.02 0.00 -0.06 0.00 0.00 57.16 57.87 3kit n GLU 15 Cb 0.56 -1.41 0.13 0.00 -0.06 0.00 0.00 31.44 30.67 3kit n GLU 15 CO 0.00 0.00 0.00 -0.22 -0.06 0.00 0.00 177.13 176.85 3kit h LYS 16 N 0.00 1.27 -0.16 5.31 3.64 -1.99 -2.58 116.57 122.06 3kit h LYS 16 Ca 0.20 -0.08 -0.02 0.00 -1.27 0.00 0.00 60.65 59.49 3kit h LYS 16 Cb 0.36 -0.29 -0.01 0.00 -0.41 0.00 0.00 32.23 31.88 3kit h LYS 16 CO -0.61 0.84 0.04 0.00 -2.27 0.00 0.00 179.45 177.45 3kit h ALA 17 N 1.40 0.21 -0.41 5.00 0.00 -0.21 -2.93 119.26 122.33 3kit h ALA 17 Ca 0.35 -0.15 0.03 0.00 0.00 0.00 0.00 54.91 55.15 3kit h ALA 17 Cb -0.15 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.54 3kit h ALA 17 CO -0.08 -0.14 0.20 1.88 0.00 0.00 0.00 179.25 181.11 3kit h TYR 18 N 0.06 0.36 -0.08 0.00 0.05 -1.32 -1.61 116.97 114.44 3kit h TYR 18 Ca 0.05 0.02 0.02 0.00 0.05 0.00 0.00 58.73 58.87 3kit h TYR 18 Cb 0.28 -0.10 -0.00 0.00 1.01 0.00 0.00 36.73 37.91 3kit h TYR 18 CO 0.01 0.19 0.66 0.00 -1.05 0.00 0.00 178.16 177.97 3kit h ALA 19 N 1.22 1.74 -0.00 3.88 0.00 -1.27 0.67 119.26 125.50 3kit h ALA 19 Ca 0.17 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.08 3kit h ALA 19 Cb 0.09 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.88 3kit h ALA 19 CO -0.13 -0.70 -0.41 0.41 0.00 0.00 0.00 179.25 178.42 3kit n GLY 20 N -1.38 -0.96 0.29 0.00 0.00 -0.61 -4.08 105.19 98.46 3kit n GLY 20 Ca 0.01 -0.38 0.13 0.00 0.00 0.00 0.00 46.02 45.78 3kit n GLY 20 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 3kit h PHE 21 N 0.54 0.00 0.00 1.61 0.05 0.28 -2.77 116.94 116.65 3kit h PHE 21 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 3kit h PHE 21 Cb 0.51 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.46 3kit h PHE 21 CO 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 178.31 178.14 3kit n ALA 22 N -2.37 -0.19 -1.50 2.45 0.00 -1.26 -4.57 120.51 113.06 3kit n ALA 22 Ca -0.03 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.11 3kit n ALA 22 Cb 0.09 0.20 0.19 0.00 0.00 0.00 0.00 19.45 19.93 3kit n ALA 22 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3kit s GLU 23 N -2.44 0.11 -1.07 0.00 8.01 -1.14 -4.84 118.70 117.34 3kit s GLU 23 Ca 0.00 -0.07 -0.07 0.00 0.01 0.00 0.00 54.97 54.84 3kit s GLU 23 Cb 0.00 -1.75 -0.07 0.00 -4.31 0.00 0.00 34.13 28.00 3kit s GLU 23 CO 0.00 -2.82 2.35 0.41 0.01 0.00 0.00 175.26 175.21 3kit n GLY 24 N -2.28 3.38 2.96 -1.39 0.00 -1.26 -4.77 105.19 101.83 3kit n GLY 24 Ca 0.12 -1.01 -0.30 0.00 0.00 0.00 0.00 46.02 44.82 3kit n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kit s LYS 25 N 3.02 1.99 -0.18 1.61 1.02 -1.06 -1.13 119.74 125.01 3kit s LYS 25 Ca 0.48 -2.62 -0.06 0.00 0.02 0.00 0.00 55.97 53.78 3kit s LYS 25 Cb 0.13 -3.33 -0.04 0.00 -0.52 0.00 0.00 37.83 34.07 3kit s LYS 25 CO -0.04 -1.11 0.04 0.71 -0.92 0.00 0.00 175.35 174.03 3kit s TYR 26 N -0.28 3.17 -0.03 3.18 1.51 -0.92 -3.74 117.35 120.24 3kit s TYR 26 Ca 0.17 -0.09 0.02 0.00 -1.01 0.00 0.00 57.07 56.16 3kit s TYR 26 Cb -0.26 -2.07 -0.03 0.00 -0.11 0.00 0.00 41.96 39.49 3kit s TYR 26 CO -0.00 0.03 -0.07 0.95 -1.11 0.00 0.00 175.55 175.35 3kit s THR 27 N 0.55 3.67 0.10 -0.71 -4.23 -1.26 -0.40 115.64 113.37 3kit s THR 27 Ca 0.02 -0.64 0.03 0.00 -1.18 0.00 0.00 61.69 59.92 3kit s THR 27 Cb -0.13 -2.55 -0.04 0.00 1.34 0.00 0.00 72.50 71.12 3kit s THR 27 CO 0.02 0.49 -0.09 -0.36 -0.54 0.00 0.00 174.62 174.13 3kit s PHE 28 N -0.91 1.05 -0.11 3.99 0.40 0.25 -1.40 117.98 121.25 3kit s PHE 28 Ca 0.15 -0.71 -0.26 0.00 -0.60 0.00 0.00 56.93 55.50 3kit s PHE 28 Cb -0.11 -0.57 -0.02 0.00 0.51 0.00 0.00 43.02 42.83 3kit s PHE 28 CO 0.05 -0.02 0.86 -1.58 0.70 0.00 0.00 175.22 175.23 3kit s TRP 29 N -2.76 3.50 0.51 0.36 0.23 -0.92 -0.89 118.94 118.96 3kit s TRP 29 Ca 0.08 1.38 0.01 0.00 -2.03 0.00 0.00 56.10 55.54 3kit s TRP 29 Cb -0.01 -3.02 -0.01 0.00 0.03 0.00 0.00 33.47 30.46 3kit s TRP 29 CO -0.01 -0.14 0.02 0.14 0.96 0.00 0.00 176.95 177.92 3kit s VAL 30 N 1.70 1.05 0.09 4.03 -7.23 -0.46 -1.16 120.40 118.43 3kit s VAL 30 Ca 0.42 -2.00 -0.31 0.00 -1.81 0.00 0.00 61.98 58.28 3kit s VAL 30 Cb -0.18 -2.13 -0.07 0.00 0.56 0.00 0.00 36.38 34.56 3kit s VAL 30 CO 0.17 0.00 1.37 -2.28 -0.31 0.00 0.00 175.10 174.05 3kit s HIS 31 N -2.92 3.20 0.52 2.82 2.46 -0.61 -4.13 115.29 116.63 3kit s HIS 31 Ca 0.06 0.96 0.29 0.00 0.47 0.00 0.00 55.06 56.84 3kit s HIS 31 Cb 0.01 -3.65 1.41 0.00 -0.13 0.00 0.00 32.58 30.22 3kit s HIS 31 CO 0.03 -2.29 1.89 -1.00 -2.47 0.00 0.00 174.74 170.90 3kit h PRO 32 N 6.97 0.07 0.00 2.88 0.13 -1.92 0.17 132.00 140.31 3kit h PRO 32 Ca -0.41 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 3kit h PRO 32 Cb 1.21 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.32 3kit h PRO 32 CO 0.86 0.04 -0.17 1.63 -0.23 0.00 0.00 178.00 180.14 3kit n LYS 33 N -4.32 0.03 -0.86 0.86 4.76 -1.26 -4.93 118.16 112.43 3kit n LYS 33 Ca 0.18 0.02 -0.34 0.00 -2.87 0.00 0.00 58.31 55.30 3kit n LYS 33 Cb 0.90 -1.53 0.09 0.00 -1.84 0.00 0.00 35.03 32.66 3kit n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3kit n ALA 34 N -1.53 -3.58 -2.46 7.82 0.00 0.61 -5.03 120.51 116.33 3kit n ALA 34 Ca 0.06 -0.64 -0.25 0.00 0.00 0.00 0.00 53.44 52.62 3kit n ALA 34 Cb 0.35 -1.58 -0.10 0.00 0.00 0.00 0.00 19.45 18.12 3kit n ALA 34 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kit s THR 35 N -2.26 2.48 0.29 0.00 2.01 -1.26 -4.97 115.64 111.92 3kit s THR 35 Ca 0.51 -2.28 -0.01 0.00 0.31 0.00 0.00 61.69 60.22 3kit s THR 35 Cb -0.20 -2.27 0.28 0.00 0.01 0.00 0.00 72.50 70.32 3kit s THR 35 CO 0.73 -0.32 1.90 0.11 -0.69 0.00 0.00 174.62 176.35 3kit h LYS 36 N 2.52 1.06 0.01 4.92 1.79 -1.96 0.36 116.57 125.28 3kit h LYS 36 Ca -0.42 -0.06 -0.00 0.00 -2.18 0.00 0.00 60.65 57.99 3kit h LYS 36 Cb 1.24 -0.24 0.00 0.00 -1.58 0.00 0.00 32.23 31.66 3kit h LYS 36 CO 0.57 0.70 -0.01 1.15 -1.08 0.00 0.00 179.45 180.78 3kit h THR 37 N 1.09 1.40 -0.74 -0.16 2.02 -1.97 -2.20 112.91 112.35 3kit h THR 37 Ca 0.40 -1.25 0.09 0.00 0.77 0.00 0.00 66.41 66.42 3kit h THR 37 Cb 0.18 2.24 -0.07 0.00 -1.74 0.00 0.00 68.15 68.76 3kit h THR 37 CO -0.15 0.32 0.40 -0.33 0.37 0.00 0.00 175.52 176.12 3kit h GLU 38 N -0.55 0.66 0.30 6.66 5.08 -1.82 -2.55 114.58 122.36 3kit h GLU 38 Ca -0.00 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.32 3kit h GLU 38 Cb 0.54 -0.15 -0.03 0.00 0.50 0.00 0.00 28.75 29.61 3kit h GLU 38 CO 0.00 0.44 -0.46 0.82 -1.00 0.00 0.00 179.01 178.82 3kit h ILE 39 N 0.68 0.00 0.00 3.13 1.08 -0.27 -1.91 117.51 120.23 3kit h ILE 39 Ca 0.35 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.82 3kit h ILE 39 Cb 0.33 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.08 3kit h ILE 39 CO -0.24 0.00 0.00 1.17 -0.69 0.00 0.00 178.15 178.39 3kit n LYS 40 N -5.12 0.00 0.30 2.37 4.81 -0.83 -0.63 118.16 119.06 3kit n LYS 40 Ca -0.09 0.89 0.14 0.00 -0.87 0.00 0.00 58.31 58.38 3kit n LYS 40 Cb 0.39 -1.46 0.75 0.00 0.02 0.00 0.00 35.03 34.73 3kit n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 3kit h ASN 41 N 0.00 0.00 0.01 3.14 -0.26 -1.49 0.37 115.58 117.36 3kit h ASN 41 Ca 0.00 0.00 -0.11 0.00 -0.56 0.00 0.00 56.30 55.63 3kit h ASN 41 Cb 0.00 0.00 -0.01 0.00 -1.06 0.00 0.00 38.32 37.25 3kit h ASN 41 CO 0.00 0.00 -0.59 0.00 -1.06 0.00 0.00 177.43 175.78 3kit h ALA 42 N 1.37 0.11 -0.23 -0.83 0.00 -0.16 -2.73 119.26 116.78 3kit h ALA 42 Ca 0.00 -0.81 -0.01 0.00 0.00 0.00 0.00 54.91 54.09 3kit h ALA 42 Cb 0.59 0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 3kit h ALA 42 CO 0.00 0.33 0.12 0.28 0.00 0.00 0.00 179.25 179.99 3kit h VAL 43 N -0.92 1.12 -0.96 0.00 2.07 0.27 -2.68 116.25 115.14 3kit h VAL 43 Ca -0.16 -0.32 0.18 0.00 0.82 0.00 0.00 66.70 67.23 3kit h VAL 43 Cb 1.19 0.91 -0.09 0.00 -1.52 0.00 0.00 31.29 31.79 3kit h VAL 43 CO -0.07 0.11 0.61 -0.08 0.02 0.00 0.00 177.57 178.17 3kit h GLU 44 N 0.26 0.64 -0.80 1.57 4.81 -0.44 -1.66 114.58 118.96 3kit h GLU 44 Ca 0.08 -0.04 -0.51 0.00 -0.13 0.00 0.00 59.36 58.76 3kit h GLU 44 Cb 0.07 -0.14 -0.28 0.00 0.63 0.00 0.00 28.75 29.03 3kit h GLU 44 CO -0.01 0.42 0.26 0.25 -0.73 0.00 0.00 179.01 179.20 3kit n THR 45 N -4.63 3.08 0.00 0.32 -2.24 -1.03 -3.03 114.28 106.75 3kit n THR 45 Ca 0.21 -2.98 0.00 0.00 -2.27 0.00 0.00 64.05 59.01 3kit n THR 45 Cb 0.58 -0.83 0.00 0.00 -2.10 0.00 0.00 70.33 67.98 3kit n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kit n ALA 46 N -0.97 0.09 -2.03 6.98 0.00 -0.71 -4.80 120.51 119.07 3kit n ALA 46 Ca 0.52 0.00 0.04 0.00 0.00 0.00 0.00 53.44 54.00 3kit n ALA 46 Cb 1.00 0.00 0.07 0.00 0.00 0.00 0.00 19.45 20.53 3kit n ALA 46 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3kit n PHE 47 N -0.06 0.00 -3.41 0.00 3.01 -0.72 -5.02 117.46 111.26 3kit n PHE 47 Ca 0.00 -0.70 -0.12 0.00 1.01 0.00 0.00 57.45 57.65 3kit n PHE 47 Cb 0.00 -0.15 -0.01 0.00 -0.01 0.00 0.00 39.48 39.30 3kit n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3kit n LYS 48 N -0.20 -0.90 -2.02 -1.08 5.02 -1.19 -4.88 118.16 112.91 3kit n LYS 48 Ca 0.09 -0.15 -0.00 0.00 -2.02 0.00 0.00 58.31 56.23 3kit n LYS 48 Cb 0.89 -0.62 -0.00 0.00 -0.02 0.00 0.00 35.03 35.29 3kit n LYS 48 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3kit n VAL 49 N -2.13 0.00 -3.96 -0.18 0.24 -1.17 -5.07 118.33 106.07 3kit n VAL 49 Ca -0.07 -0.02 -0.29 0.00 -2.04 0.00 0.00 64.34 61.93 3kit n VAL 49 Cb 0.19 0.00 -0.16 0.00 -1.47 0.00 0.00 33.84 32.40 3kit n VAL 49 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 3kit s LYS 50 N -2.01 1.86 -0.07 7.34 2.20 -1.26 -4.64 119.74 123.16 3kit s LYS 50 Ca 0.00 -0.53 -0.20 0.00 -0.36 0.00 0.00 55.97 54.87 3kit s LYS 50 Cb 0.00 -2.02 -0.04 0.00 -1.51 0.00 0.00 37.83 34.25 3kit s LYS 50 CO 0.00 -0.33 0.58 0.08 -0.36 0.00 0.00 175.35 175.32 3kit s VAL 51 N 1.56 5.06 -0.10 4.02 1.01 -1.26 0.61 120.40 131.29 3kit s VAL 51 Ca 0.03 1.20 0.16 0.00 0.00 0.00 0.00 61.98 63.36 3kit s VAL 51 Cb -0.14 -3.92 -0.23 0.00 0.00 0.00 0.00 36.38 32.09 3kit s VAL 51 CO -0.09 0.33 0.19 0.52 0.00 0.00 0.00 175.10 176.06 3kit n VAL 52 N 3.39 0.64 -3.71 2.92 0.31 0.51 -4.87 118.33 117.52 3kit n VAL 52 Ca -0.05 -0.56 -0.13 0.00 -0.01 0.00 0.00 64.34 63.58 3kit n VAL 52 Cb 0.51 -0.29 -0.09 0.00 -0.91 0.00 0.00 33.84 33.07 3kit n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3kit s LYS 53 N -2.74 0.58 -0.05 5.55 2.20 -1.13 -4.97 119.74 119.18 3kit s LYS 53 Ca -0.07 0.63 0.03 0.00 -0.36 0.00 0.00 55.97 56.20 3kit s LYS 53 Cb 0.07 0.28 0.00 0.00 -1.51 0.00 0.00 37.83 36.68 3kit s LYS 53 CO 0.69 -0.08 -0.15 0.08 -0.36 0.00 0.00 175.35 175.53 3kit s VAL 54 N 0.16 1.27 -0.03 4.02 1.01 -1.26 0.27 120.40 125.83 3kit s VAL 54 Ca -0.01 -0.59 0.04 0.00 0.00 0.00 0.00 61.98 61.42 3kit s VAL 54 Cb -0.03 -1.12 -0.01 0.00 0.00 0.00 0.00 36.38 35.22 3kit s VAL 54 CO 0.01 0.38 -0.16 0.20 0.00 0.00 0.00 175.10 175.53 3kit s ASN 55 N 0.34 1.97 0.12 3.32 0.02 -0.95 -4.98 114.94 114.78 3kit s ASN 55 Ca -0.09 -0.32 0.03 0.00 -1.02 0.00 0.00 52.86 51.46 3kit s ASN 55 Cb -0.13 -0.45 -0.04 0.00 0.02 0.00 0.00 41.25 40.64 3kit s ASN 55 CO 0.03 0.16 -0.09 0.42 0.02 0.00 0.00 177.10 177.64 3kit s THR 56 N -0.07 0.92 -0.28 1.60 -4.23 -1.26 -0.47 115.64 111.86 3kit s THR 56 Ca -0.01 -1.93 -0.21 0.00 -1.18 0.00 0.00 61.69 58.36 3kit s THR 56 Cb -0.10 -1.69 0.10 0.00 1.34 0.00 0.00 72.50 72.16 3kit s THR 56 CO 0.01 -0.77 0.86 -1.48 -0.54 0.00 0.00 174.62 172.70 3kit s LEU 57 N -2.99 -0.65 0.51 4.79 -0.00 -0.64 -5.00 118.68 114.70 3kit s LEU 57 Ca 0.13 1.15 -0.20 0.00 -0.00 0.00 0.00 54.13 55.21 3kit s LEU 57 Cb 0.03 2.12 -0.07 0.00 -0.00 0.00 0.00 46.19 48.26 3kit s LEU 57 CO -0.02 -0.19 1.07 -1.00 -0.00 0.00 0.00 176.35 176.21 3kit s HIS 58 N 0.81 2.90 -0.54 3.48 3.76 -1.26 -1.44 115.29 123.00 3kit s HIS 58 Ca -0.03 1.56 0.04 0.00 -0.15 0.00 0.00 55.06 56.48 3kit s HIS 58 Cb -0.05 -3.13 0.15 0.00 1.11 0.00 0.00 32.58 30.67 3kit s HIS 58 CO -0.09 -1.06 0.35 0.08 -0.85 0.00 0.00 174.74 173.17 3kit s VAL 59 N -1.96 1.88 -0.25 -0.90 1.01 0.34 -4.91 120.40 115.62 3kit s VAL 59 Ca 0.69 -3.30 -0.41 0.00 0.00 0.00 0.00 61.98 58.96 3kit s VAL 59 Cb -0.18 -2.28 -0.17 0.00 0.00 0.00 0.00 36.38 33.75 3kit s VAL 59 CO 0.23 -0.99 1.59 -1.14 0.00 0.00 0.00 175.10 174.79 3kit n ARG 60 N 2.78 0.78 -2.15 2.72 0.63 -1.26 -1.90 116.66 118.26 3kit n ARG 60 Ca 0.16 0.29 -0.39 0.00 -0.92 0.00 0.00 57.85 56.99 3kit n ARG 60 Cb 0.37 -1.90 -0.01 0.00 0.45 0.00 0.00 32.46 31.37 3kit n ARG 60 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 3kit s GLY 61 N 2.63 2.89 0.35 5.14 0.00 -1.26 -4.89 107.32 112.19 3kit s GLY 61 Ca 0.97 1.11 -0.26 0.00 0.00 0.00 0.00 44.72 46.54 3kit s GLY 61 CO 0.66 1.66 1.04 0.54 0.00 0.00 0.00 173.10 177.00 3kit s LYS 62 N -2.32 4.39 -0.21 2.90 1.02 -1.26 -4.58 119.74 119.69 3kit s LYS 62 Ca 0.58 1.55 -0.17 0.00 0.02 0.00 0.00 55.97 57.96 3kit s LYS 62 Cb -0.35 -2.79 -0.04 0.00 -0.52 0.00 0.00 37.83 34.14 3kit s LYS 62 CO 0.44 0.05 0.45 -1.59 -0.92 0.00 0.00 175.35 173.78 3kit s LYS 63 N -2.09 4.16 0.16 1.68 -2.85 -1.26 -1.46 119.74 118.08 3kit s LYS 63 Ca 0.52 0.27 0.08 0.00 -1.00 0.00 0.00 55.97 55.84 3kit s LYS 63 Cb -0.24 -3.56 -0.04 0.00 -2.06 0.00 0.00 37.83 31.92 3kit s LYS 63 CO 0.31 -0.12 -0.16 0.15 0.10 0.00 0.00 175.35 175.62 3kit s LYS 64 N 1.56 1.21 -0.03 1.78 1.02 -0.75 -4.96 119.74 119.57 3kit s LYS 64 Ca 0.21 -1.39 0.03 0.00 0.02 0.00 0.00 55.97 54.84 3kit s LYS 64 Cb -0.15 -1.16 -0.00 0.00 -0.52 0.00 0.00 37.83 36.00 3kit s LYS 64 CO 0.09 0.22 -0.13 0.50 -0.92 0.00 0.00 175.35 175.12 3kit s ARG 65 N -2.91 1.23 -0.17 1.68 3.52 -1.26 -1.70 118.95 119.33 3kit s ARG 65 Ca 0.15 -0.44 0.00 0.00 -0.13 0.00 0.00 55.73 55.31 3kit s ARG 65 Cb -0.04 -1.13 0.01 0.00 -1.56 0.00 0.00 34.95 32.23 3kit s ARG 65 CO 0.05 0.20 -0.17 -1.17 -0.81 0.00 0.00 175.30 173.41 3kit s LEU 66 N 0.00 2.31 0.00 -0.88 0.20 -1.04 -5.00 118.68 114.28 3kit s LEU 66 Ca -0.01 -0.57 0.00 0.00 0.69 0.00 0.00 54.13 54.24 3kit s LEU 66 Cb -0.08 -1.53 0.00 0.00 -0.43 0.00 0.00 46.19 44.15 3kit s LEU 66 CO 0.01 0.03 0.00 0.61 -0.29 0.00 0.00 176.35 176.70 3kit n GLY 67 N 4.45 1.80 0.51 7.98 0.00 -1.26 -2.37 105.19 116.30 3kit n GLY 67 Ca -0.20 -0.60 0.14 0.00 0.00 0.00 0.00 46.02 45.36 3kit n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3kit n ARG 68 N 10.68 1.70 -3.07 1.61 -4.01 -1.26 -4.85 116.66 117.47 3kit n ARG 68 Ca 0.00 -1.03 -0.42 0.00 -1.04 0.00 0.00 57.85 55.36 3kit n ARG 68 Cb 0.00 -1.48 -0.06 0.00 -3.04 0.00 0.00 32.46 27.88 3kit n ARG 68 CO 0.00 0.00 0.00 0.71 -3.04 0.00 0.00 177.63 175.30 3kit s TYR 69 N -2.01 3.13 -0.05 2.89 1.51 -1.00 -5.05 117.35 116.77 3kit s TYR 69 Ca 0.37 0.35 -0.22 0.00 -1.01 0.00 0.00 57.07 56.56 3kit s TYR 69 Cb 0.21 -3.25 -0.04 0.00 -0.11 0.00 0.00 41.96 38.77 3kit s TYR 69 CO 0.34 -0.69 0.63 -0.51 -1.11 0.00 0.00 175.55 174.21 3kit s LEU 70 N 2.84 4.35 0.00 -1.29 1.43 -1.26 -2.48 118.68 122.27 3kit s LEU 70 Ca 0.26 1.14 0.00 0.00 -1.03 0.00 0.00 54.13 54.50 3kit s LEU 70 Cb -0.14 -2.98 -0.00 0.00 0.03 0.00 0.00 46.19 43.10 3kit s LEU 70 CO 0.16 -0.01 0.24 0.61 0.23 0.00 0.00 176.35 177.58 3kit n GLY 71 N 2.85 2.78 3.06 -3.19 0.00 -0.69 -5.01 105.19 105.00 3kit n GLY 71 Ca -0.04 -1.58 -0.11 0.00 0.00 0.00 0.00 46.02 44.29 3kit n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kit s LYS 72 N -2.52 0.53 0.01 1.61 1.02 -1.26 -1.81 119.74 117.31 3kit s LYS 72 Ca 0.18 -0.86 -0.12 0.00 0.02 0.00 0.00 55.97 55.18 3kit s LYS 72 Cb -0.00 -0.11 -0.05 0.00 -0.52 0.00 0.00 37.83 37.15 3kit s LYS 72 CO 0.13 -0.01 0.36 1.03 -0.92 0.00 0.00 175.35 175.94 3kit s ARG 73 N -2.19 3.78 0.24 1.68 0.52 -0.53 -4.91 118.95 117.55 3kit s ARG 73 Ca -0.06 0.24 -0.27 0.00 -0.52 0.00 0.00 55.73 55.11 3kit s ARG 73 Cb -0.05 -3.14 -0.16 0.00 0.52 0.00 0.00 34.95 32.11 3kit s ARG 73 CO -0.02 0.66 0.57 -0.35 0.02 0.00 0.00 175.30 176.18 3kit n PRO 74 N 1.53 0.25 -2.68 3.54 -0.04 -1.26 -4.03 135.00 132.31 3kit n PRO 74 Ca -0.13 0.09 -0.37 0.00 -0.04 0.00 0.00 63.50 63.04 3kit n PRO 74 Cb 0.53 -1.16 -0.06 0.00 -0.04 0.00 0.00 33.50 32.77 3kit n PRO 74 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kit s ASP 75 N -0.92 7.21 0.38 3.54 1.11 -1.26 -4.12 116.67 122.61 3kit s ASP 75 Ca 0.63 1.95 0.04 0.00 0.18 0.00 0.00 52.55 55.34 3kit s ASP 75 Cb -0.85 -2.59 -0.03 0.00 1.07 0.00 0.00 42.92 40.52 3kit s ASP 75 CO 0.57 -0.17 0.12 -0.13 1.18 0.00 0.00 175.17 176.74 3kit s ARG 76 N -2.02 1.84 0.01 8.23 3.00 -0.80 -4.90 118.95 124.31 3kit s ARG 76 Ca 0.51 -2.10 0.00 0.00 0.00 0.00 0.00 55.73 54.14 3kit s ARG 76 Cb -0.22 -0.62 -0.01 0.00 0.00 0.00 0.00 34.95 34.09 3kit s ARG 76 CO 0.27 -0.41 -0.02 0.21 0.00 0.00 0.00 175.30 175.35 3kit s LYS 77 N -3.77 0.23 0.01 3.54 2.20 -1.26 0.13 119.74 120.82 3kit s LYS 77 Ca 0.27 -0.45 0.00 0.00 -0.36 0.00 0.00 55.97 55.44 3kit s LYS 77 Cb 0.04 0.07 -0.01 0.00 -1.51 0.00 0.00 37.83 36.42 3kit s LYS 77 CO 0.15 -0.03 -0.02 -1.59 -0.36 0.00 0.00 175.35 173.49 3kit s LYS 78 N -1.06 0.21 0.06 4.03 -2.85 -0.52 -1.35 119.74 118.25 3kit s LYS 78 Ca -0.12 -0.28 0.08 0.00 -1.00 0.00 0.00 55.97 54.65 3kit s LYS 78 Cb -0.07 -0.06 -0.03 0.00 -2.06 0.00 0.00 37.83 35.61 3kit s LYS 78 CO -0.01 0.01 -0.22 0.00 0.10 0.00 0.00 175.35 175.23 3kit s ALA 79 N -0.59 1.84 -0.26 0.59 0.00 -0.07 -1.61 121.76 121.66 3kit s ALA 79 Ca -0.05 -1.13 0.02 0.00 0.00 0.00 0.00 51.96 50.79 3kit s ALA 79 Cb -0.04 -0.34 0.07 0.00 0.00 0.00 0.00 23.12 22.81 3kit s ALA 79 CO -0.00 0.41 -0.06 -1.50 0.00 0.00 0.00 175.76 174.61 3kit s ILE 80 N -0.88 1.83 0.05 0.00 -1.16 0.38 0.86 121.20 122.28 3kit s ILE 80 Ca 0.08 -1.51 -0.15 0.00 -0.51 0.00 0.00 60.65 58.55 3kit s ILE 80 Cb -0.09 -2.07 -0.06 0.00 0.61 0.00 0.00 42.46 40.84 3kit s ILE 80 CO 0.02 -0.16 0.47 0.68 -2.81 0.00 0.00 174.94 173.15 3kit s VAL 81 N 1.24 4.93 -0.43 4.00 -7.23 0.47 -2.24 120.40 121.13 3kit s VAL 81 Ca -0.04 0.90 -0.08 0.00 -1.81 0.00 0.00 61.98 60.94 3kit s VAL 81 Cb -0.19 -3.76 0.09 0.00 0.56 0.00 0.00 36.38 33.08 3kit s VAL 81 CO -0.07 0.49 0.28 -1.58 -0.31 0.00 0.00 175.10 173.91 3kit s GLN 82 N -1.31 2.51 0.36 4.82 2.00 0.14 -2.17 119.66 126.01 3kit s GLN 82 Ca 0.28 -1.58 -0.26 0.00 -2.00 0.00 0.00 55.36 51.80 3kit s GLN 82 Cb -0.17 -3.80 -0.09 0.00 0.80 0.00 0.00 33.01 29.75 3kit s GLN 82 CO 0.16 -1.03 1.06 0.14 -0.50 0.00 0.00 175.29 175.12 3kit s VAL 83 N 1.38 3.65 0.26 1.34 -7.23 -0.29 0.19 120.40 119.71 3kit s VAL 83 Ca 0.04 1.38 -0.28 0.00 -1.81 0.00 0.00 61.98 61.31 3kit s VAL 83 Cb -0.24 -3.77 -0.15 0.00 0.56 0.00 0.00 36.38 32.79 3kit s VAL 83 CO 0.01 0.12 0.92 0.00 -0.31 0.00 0.00 175.10 175.83 3kit n ALA 84 N 0.31 -0.81 -1.63 1.32 0.00 0.20 -4.56 120.51 115.34 3kit n ALA 84 Ca 0.03 0.41 -0.59 0.00 0.00 0.00 0.00 53.44 53.29 3kit n ALA 84 Cb 0.48 -1.94 -0.08 0.00 0.00 0.00 0.00 19.45 17.92 3kit n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3kit n PRO 85 N 0.84 0.63 0.00 0.00 -0.04 -1.26 -1.45 135.00 133.72 3kit n PRO 85 Ca 0.12 0.23 0.00 0.00 -0.04 0.00 0.00 63.50 63.81 3kit n PRO 85 Cb 0.30 -1.82 0.00 0.00 -0.04 0.00 0.00 33.50 31.94 3kit n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kit n GLY 86 N 3.03 3.07 3.63 0.55 0.00 -1.26 -5.05 105.19 109.16 3kit n GLY 86 Ca 0.24 -0.88 -0.30 0.00 0.00 0.00 0.00 46.02 45.08 3kit n GLY 86 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kit s GLN 87 N 0.00 0.48 0.10 1.61 -0.21 -0.53 -5.06 119.66 116.06 3kit s GLN 87 Ca 0.00 0.99 -0.25 0.00 0.02 0.00 0.00 55.36 56.12 3kit s GLN 87 Cb 0.00 -1.71 0.07 0.00 1.00 0.00 0.00 33.01 32.38 3kit s GLN 87 CO 0.00 -2.83 0.64 -1.59 -2.12 0.00 0.00 175.29 169.40 3kit s LYS 88 N -4.72 1.20 -0.45 2.91 -2.85 -1.26 -4.89 119.74 109.68 3kit s LYS 88 Ca 0.66 -0.31 -0.05 0.00 -1.00 0.00 0.00 55.97 55.26 3kit s LYS 88 Cb -0.21 0.55 0.12 0.00 -2.06 0.00 0.00 37.83 36.23 3kit s LYS 88 CO 0.60 -0.50 0.28 0.42 0.10 0.00 0.00 175.35 176.24 3kit s ILE 89 N -3.18 3.68 0.16 3.79 1.01 -1.26 -4.98 121.20 120.41 3kit s ILE 89 Ca -0.01 -2.00 -0.23 0.00 0.00 0.00 0.00 60.65 58.41 3kit s ILE 89 Cb -0.01 -3.47 0.05 0.00 0.01 0.00 0.00 42.46 39.03 3kit s ILE 89 CO -0.08 -0.74 1.60 -0.33 0.00 0.00 0.00 174.94 175.39 3kit h GLU 90 N 8.15 -0.26 0.00 2.79 4.39 -2.00 -1.77 114.58 125.88 3kit h GLU 90 Ca -0.15 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.56 3kit h GLU 90 Cb 1.05 0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.76 3kit h GLU 90 CO 0.76 -0.17 0.80 0.00 -1.16 0.00 0.00 179.01 179.24 3kit h ALA 91 N 0.73 1.71 -0.10 3.43 0.00 -2.00 0.55 119.26 123.57 3kit h ALA 91 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.07 3kit h ALA 91 Cb 0.53 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.32 3kit h ALA 91 CO -0.50 -0.71 0.00 1.28 0.00 0.00 0.00 179.25 179.33 3kit n LEU 92 N -2.26 2.58 -0.03 0.00 4.77 -0.67 -4.66 117.00 116.73 3kit n LEU 92 Ca -0.00 -2.54 0.13 0.00 -0.03 0.00 0.00 56.01 53.57 3kit n LEU 92 Cb 0.80 -0.27 0.40 0.00 -2.33 0.00 0.00 43.42 42.02 3kit n LEU 92 CO 0.02 0.64 0.65 -0.62 -1.33 0.00 0.00 177.39 176.75 3kit n GLU 93 N -0.66 0.15 0.00 3.23 -0.58 0.19 -5.07 120.64 117.90 3kit n GLU 93 Ca 0.11 -0.07 0.15 0.00 -0.42 0.00 0.00 57.16 56.93 3kit n GLU 93 Cb 0.52 -1.50 0.70 0.00 -0.57 0.00 0.00 31.44 30.59 3kit n GLU 93 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06