#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kno n ALA 4 N 0.00 0.00 1.17 6.98 0.00 -1.26 -3.61 120.51 123.79 3kno n ALA 4 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 3kno n ALA 4 Cb 0.00 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.49 3kno n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kno n TYR 5 N 0.00 0.20 0.04 0.00 4.02 -1.26 -3.65 117.16 116.50 3kno n TYR 5 Ca 0.00 -0.08 0.09 0.00 -0.01 0.00 0.00 57.90 57.91 3kno n TYR 5 Cb 0.00 -0.09 -0.08 0.00 -0.02 0.00 0.00 39.34 39.15 3kno n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 3kno n ASP 6 N -0.06 0.46 0.03 7.72 8.00 -1.24 -4.30 116.55 127.16 3kno n ASP 6 Ca 0.03 0.18 -0.12 0.00 0.71 0.00 0.00 54.79 55.59 3kno n ASP 6 Cb 0.24 1.09 -0.08 0.00 -0.02 0.00 0.00 41.12 42.35 3kno n ASP 6 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3kno h VAL 7 N 0.00 1.11 -3.36 2.53 2.07 -1.90 -3.40 116.25 113.30 3kno h VAL 7 Ca -0.04 -0.36 -0.56 0.00 0.82 0.00 0.00 66.70 66.55 3kno h VAL 7 Cb 1.10 1.36 -0.06 0.00 -1.52 0.00 0.00 31.29 32.17 3kno h VAL 7 CO 0.01 0.09 0.07 -0.63 0.02 0.00 0.00 177.57 177.13 3kno s ILE 8 N -5.57 5.06 -0.14 4.57 1.01 -1.26 -1.86 121.20 123.01 3kno s ILE 8 Ca -0.14 1.38 -0.11 0.00 0.00 0.00 0.00 60.65 61.77 3kno s ILE 8 Cb 0.05 -4.01 -0.06 0.00 0.01 0.00 0.00 42.46 38.44 3kno s ILE 8 CO 0.66 0.25 -0.25 0.18 0.00 0.00 0.00 174.94 175.78 3kno n LEU 9 N 3.84 1.55 0.00 2.97 4.77 -0.77 -4.96 117.00 124.40 3kno n LEU 9 Ca -0.02 0.26 0.00 0.00 -0.03 0.00 0.00 56.01 56.22 3kno n LEU 9 Cb 0.51 -0.60 0.00 0.00 -2.33 0.00 0.00 43.42 41.00 3kno n LEU 9 CO 0.46 -0.04 0.00 0.00 -1.33 0.00 0.00 177.39 176.48 3kno n ALA 10 N -4.04 0.00 -2.46 -1.18 0.00 -1.21 -5.01 120.51 106.61 3kno n ALA 10 Ca -0.23 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 52.97 3kno n ALA 10 Cb 0.55 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.90 3kno n ALA 10 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3kno s PRO 11 N -0.43 1.63 0.00 0.00 0.04 -1.26 -3.43 135.00 131.54 3kno s PRO 11 Ca 0.00 -1.72 0.00 0.00 0.04 0.00 0.00 61.00 59.32 3kno s PRO 11 Cb 0.00 -1.74 0.00 0.00 0.04 0.00 0.00 34.50 32.80 3kno s PRO 11 CO 0.00 0.33 0.00 1.33 0.04 0.00 0.00 177.00 178.70 3kno n VAL 12 N -0.45 0.00 -1.17 -0.36 0.24 -0.40 -4.76 118.33 111.43 3kno n VAL 12 Ca -0.07 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.23 3kno n VAL 12 Cb 0.59 -0.08 0.00 0.00 -1.47 0.00 0.00 33.84 32.89 3kno n VAL 12 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 3kno n LEU 13 N 0.00 -1.56 0.00 1.34 4.77 -1.26 -4.97 117.00 115.32 3kno n LEU 13 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 3kno n LEU 13 Cb 0.00 -0.78 0.00 0.00 -2.33 0.00 0.00 43.42 40.31 3kno n LEU 13 CO 0.00 0.00 0.00 -0.24 -1.33 0.00 0.00 177.39 175.82 3kno n SER 14 N -0.46 0.00 -0.16 -1.43 2.88 -1.26 -4.90 113.62 108.30 3kno n SER 14 Ca 0.00 0.00 -0.11 0.00 -1.33 0.00 0.00 58.87 57.43 3kno n SER 14 Cb 0.07 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.44 3kno n SER 14 CO 0.00 0.00 0.00 -0.33 -1.23 0.00 0.00 175.04 173.48 3kno h GLU 15 N 0.00 -0.26 -0.84 -1.46 3.07 -2.00 0.79 114.58 113.87 3kno h GLU 15 Ca 0.00 0.02 0.14 0.00 -0.50 0.00 0.00 59.36 59.02 3kno h GLU 15 Cb 0.00 0.06 -0.09 0.00 -0.84 0.00 0.00 28.75 27.88 3kno h GLU 15 CO 0.00 -0.17 0.43 -0.22 -1.40 0.00 0.00 179.01 177.64 3kno h LYS 16 N -0.27 0.60 0.11 2.33 3.64 -2.00 -1.61 116.57 119.37 3kno h LYS 16 Ca 0.07 -0.04 0.02 0.00 -1.27 0.00 0.00 60.65 59.44 3kno h LYS 16 Cb 0.46 -0.14 -0.04 0.00 -0.41 0.00 0.00 32.23 32.11 3kno h LYS 16 CO -0.54 0.40 -0.28 0.00 -2.27 0.00 0.00 179.45 176.76 3kno h ALA 17 N 1.55 -0.47 -3.00 5.00 0.00 -0.38 -3.35 119.26 118.60 3kno h ALA 17 Ca 0.45 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.32 3kno h ALA 17 Cb 0.63 0.45 0.00 0.00 0.00 0.00 0.00 17.79 18.87 3kno h ALA 17 CO -0.36 -0.82 0.00 0.66 0.00 0.00 0.00 179.25 178.74 3kno n TYR 18 N -5.39 0.00 0.00 0.00 4.01 0.22 -4.25 117.16 111.75 3kno n TYR 18 Ca -0.06 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.68 3kno n TYR 18 Cb 0.30 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.33 3kno n TYR 18 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kno n ALA 19 N -3.00 0.00 0.00 -0.72 0.00 -0.69 0.26 120.51 116.36 3kno n ALA 19 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3kno n ALA 19 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3kno n ALA 19 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kno n GLY 20 N 0.00 -0.29 0.35 0.00 0.00 -1.26 -1.82 105.19 102.18 3kno n GLY 20 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.99 3kno n GLY 20 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 3kno h PHE 21 N 0.00 1.16 -0.83 1.61 0.05 0.36 -2.10 116.94 117.18 3kno h PHE 21 Ca 0.00 -0.02 0.19 0.00 3.82 0.00 0.00 57.97 61.95 3kno h PHE 21 Cb 0.00 -0.37 -0.15 0.00 2.00 0.00 0.00 35.95 37.43 3kno h PHE 21 CO 0.00 0.80 -0.08 0.00 -0.18 0.00 0.00 178.31 178.84 3kno h ALA 22 N 1.33 0.75 -2.20 2.45 0.00 -1.60 -3.40 119.26 116.60 3kno h ALA 22 Ca 0.30 0.30 -0.46 0.00 0.00 0.00 0.00 54.91 55.05 3kno h ALA 22 Cb 0.02 0.55 0.09 0.00 0.00 0.00 0.00 17.79 18.44 3kno h ALA 22 CO -0.05 -0.44 0.23 -1.21 0.00 0.00 0.00 179.25 177.79 3kno s GLU 23 N -6.15 2.02 0.00 0.00 2.02 -0.79 -4.91 118.70 110.88 3kno s GLU 23 Ca -0.14 -0.34 0.04 0.00 0.02 0.00 0.00 54.97 54.55 3kno s GLU 23 Cb 0.24 -2.16 0.26 0.00 0.10 0.00 0.00 34.13 32.58 3kno s GLU 23 CO 0.76 -1.36 0.65 0.41 0.02 0.00 0.00 175.26 175.75 3kno n GLY 24 N -2.99 -0.19 3.57 -1.39 0.00 -1.26 -4.67 105.19 98.27 3kno n GLY 24 Ca 0.09 -0.03 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 3kno n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kno s LYS 25 N -2.00 3.31 -0.09 1.61 1.02 -1.20 -0.81 119.74 121.59 3kno s LYS 25 Ca 0.07 0.24 0.02 0.00 0.02 0.00 0.00 55.97 56.32 3kno s LYS 25 Cb 0.03 -4.12 -0.02 0.00 -0.52 0.00 0.00 37.83 33.21 3kno s LYS 25 CO 0.05 -1.94 -0.15 0.71 -0.92 0.00 0.00 175.35 173.09 3kno s TYR 26 N 5.78 2.71 0.06 3.18 4.12 0.49 -3.28 117.35 130.42 3kno s TYR 26 Ca 0.46 -0.46 0.06 0.00 0.02 0.00 0.00 57.07 57.15 3kno s TYR 26 Cb -0.09 -1.72 -0.03 0.00 -1.52 0.00 0.00 41.96 38.60 3kno s TYR 26 CO 0.23 -0.05 -0.16 -0.08 0.02 0.00 0.00 175.55 175.51 3kno s THR 27 N -0.17 1.29 0.18 -0.71 -1.32 -1.26 0.16 115.64 113.80 3kno s THR 27 Ca -0.01 -1.25 0.03 0.00 -1.21 0.00 0.00 61.69 59.26 3kno s THR 27 Cb -0.13 -1.19 -0.01 0.00 -1.51 0.00 0.00 72.50 69.65 3kno s THR 27 CO 0.03 -0.07 0.17 0.49 -2.21 0.00 0.00 174.62 173.03 3kno n PHE 28 N 1.49 -0.51 -4.12 9.09 3.01 0.31 -1.28 117.46 125.46 3kno n PHE 28 Ca -0.19 -1.45 -0.34 0.00 1.01 0.00 0.00 57.45 56.47 3kno n PHE 28 Cb 0.54 0.18 -0.07 0.00 -0.01 0.00 0.00 39.48 40.11 3kno n PHE 28 CO 0.00 0.00 0.00 -1.58 1.01 0.00 0.00 176.76 176.19 3kno s TRP 29 N -2.89 3.32 0.19 1.38 0.52 -1.22 -1.76 118.94 118.48 3kno s TRP 29 Ca 0.20 0.27 -0.01 0.00 0.02 0.00 0.00 56.10 56.58 3kno s TRP 29 Cb 0.01 -1.79 -0.04 0.00 -1.15 0.00 0.00 33.47 30.50 3kno s TRP 29 CO 0.14 0.57 0.13 0.14 0.02 0.00 0.00 176.95 177.95 3kno s VAL 30 N -1.09 0.01 -0.38 4.03 -7.23 -0.97 -1.85 120.40 112.92 3kno s VAL 30 Ca 0.19 -1.98 -0.29 0.00 -1.81 0.00 0.00 61.98 58.09 3kno s VAL 30 Cb -0.12 -2.45 -0.08 0.00 0.56 0.00 0.00 36.38 34.30 3kno s VAL 30 CO 0.09 -0.05 2.31 1.57 -0.31 0.00 0.00 175.10 178.72 3kno n HIS 31 N -0.25 1.63 -0.18 2.82 -0.00 -0.78 -3.89 115.22 114.57 3kno n HIS 31 Ca 0.01 0.06 0.00 0.00 0.46 0.00 0.00 57.72 58.26 3kno n HIS 31 Cb 0.66 -2.64 0.03 0.00 -0.12 0.00 0.00 29.99 27.91 3kno n HIS 31 CO 0.00 0.00 0.00 -0.35 0.46 0.00 0.00 176.34 176.45 3kno n PRO 32 N 8.73 -0.10 -0.62 1.57 -0.04 -1.26 0.63 135.00 143.91 3kno n PRO 32 Ca 0.37 0.72 -0.05 0.00 -0.04 0.00 0.00 63.50 64.50 3kno n PRO 32 Cb 0.42 -1.06 -0.07 0.00 -0.04 0.00 0.00 33.50 32.75 3kno n PRO 32 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 3kno n LYS 33 N -4.70 1.24 -0.13 0.54 4.76 -1.26 -4.82 118.16 113.79 3kno n LYS 33 Ca 0.05 -0.39 0.00 0.00 -2.87 0.00 0.00 58.31 55.10 3kno n LYS 33 Cb 0.19 -1.47 0.00 0.00 -1.84 0.00 0.00 35.03 31.92 3kno n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3kno n ALA 34 N 2.04 0.00 -3.58 7.82 0.00 0.21 -5.13 120.51 121.86 3kno n ALA 34 Ca 0.17 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.45 3kno n ALA 34 Cb 0.59 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.97 3kno n ALA 34 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kno s THR 35 N -0.03 0.00 0.12 0.00 2.01 -1.26 -4.99 115.64 111.50 3kno s THR 35 Ca 0.00 -0.00 -0.27 0.00 0.31 0.00 0.00 61.69 61.73 3kno s THR 35 Cb 0.00 -0.99 -0.06 0.00 0.01 0.00 0.00 72.50 71.45 3kno s THR 35 CO 0.00 -0.00 1.63 0.11 -0.69 0.00 0.00 174.62 175.67 3kno h LYS 36 N 4.22 -0.44 0.00 4.92 1.79 -1.98 2.19 116.57 127.27 3kno h LYS 36 Ca -0.28 0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.22 3kno h LYS 36 Cb 1.15 0.10 0.00 0.00 -1.58 0.00 0.00 32.23 31.90 3kno h LYS 36 CO 0.19 -0.29 0.00 2.41 -1.08 0.00 0.00 179.45 180.67 3kno n THR 37 N -5.39 0.00 -0.11 -0.16 -1.04 -1.26 0.36 114.28 106.68 3kno n THR 37 Ca -0.06 0.00 -0.23 0.00 -2.04 0.00 0.00 64.05 61.73 3kno n THR 37 Cb 0.30 -0.74 -0.08 0.00 -1.82 0.00 0.00 70.33 68.00 3kno n THR 37 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 3kno n GLU 38 N -0.91 0.46 0.05 -2.82 2.13 0.19 -4.29 120.64 115.46 3kno n GLU 38 Ca 0.07 0.20 -0.12 0.00 0.66 0.00 0.00 57.16 57.97 3kno n GLU 38 Cb 0.03 -1.28 -0.06 0.00 0.27 0.00 0.00 31.44 30.40 3kno n GLU 38 CO 0.00 0.00 0.00 0.82 -0.41 0.00 0.00 177.13 177.54 3kno h ILE 39 N -0.74 0.86 0.00 6.31 1.08 0.45 -2.84 117.51 122.63 3kno h ILE 39 Ca -0.55 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 63.92 3kno h ILE 39 Cb 1.49 0.86 0.00 0.00 -3.07 0.00 0.00 36.82 36.10 3kno h ILE 39 CO -0.32 0.00 0.00 1.17 -0.69 0.00 0.00 178.15 178.31 3kno n LYS 40 N -5.17 0.00 -0.13 2.37 4.81 0.16 -0.23 118.16 119.96 3kno n LYS 40 Ca -0.06 0.38 0.25 0.00 -0.87 0.00 0.00 58.31 58.01 3kno n LYS 40 Cb 0.10 -1.04 0.45 0.00 0.02 0.00 0.00 35.03 34.56 3kno n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 3kno h ASN 41 N 0.00 0.00 0.00 3.14 -0.26 -1.74 -0.14 115.58 116.58 3kno h ASN 41 Ca 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.74 3kno h ASN 41 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.26 3kno h ASN 41 CO 0.00 0.00 -0.18 0.00 -1.06 0.00 0.00 177.43 176.19 3kno h ALA 42 N 0.63 0.00 -1.00 -0.83 0.00 -1.04 -3.09 119.26 113.93 3kno h ALA 42 Ca 0.42 -0.19 0.16 0.00 0.00 0.00 0.00 54.91 55.30 3kno h ALA 42 Cb 2.61 0.18 -0.10 0.00 0.00 0.00 0.00 17.79 20.49 3kno h ALA 42 CO -0.00 0.18 0.62 0.28 0.00 0.00 0.00 179.25 180.33 3kno h VAL 43 N -0.96 0.80 0.00 0.00 2.07 0.65 0.71 116.25 119.52 3kno h VAL 43 Ca 0.00 -0.29 0.00 0.00 0.82 0.00 0.00 66.70 67.23 3kno h VAL 43 Cb 0.18 -0.12 0.00 0.00 -1.52 0.00 0.00 31.29 29.83 3kno h VAL 43 CO 0.00 0.15 0.00 -0.62 0.02 0.00 0.00 177.57 177.12 3kno n GLU 44 N -4.69 0.00 -0.28 1.57 1.02 -0.19 -1.65 120.64 116.42 3kno n GLU 44 Ca 0.21 0.47 0.16 0.00 -0.02 0.00 0.00 57.16 57.98 3kno n GLU 44 Cb 0.48 -1.34 0.44 0.00 -0.02 0.00 0.00 31.44 31.00 3kno n GLU 44 CO 0.00 0.00 0.00 1.79 1.18 0.00 0.00 177.13 180.10 3kno h THR 45 N 0.00 0.71 0.00 2.62 1.35 -1.37 0.38 112.91 116.59 3kno h THR 45 Ca 0.00 -0.19 0.00 0.00 -0.55 0.00 0.00 66.41 65.67 3kno h THR 45 Cb 0.00 0.11 0.00 0.00 -1.73 0.00 0.00 68.15 66.53 3kno h THR 45 CO 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 175.52 175.37 3kno n ALA 46 N -2.45 -0.22 0.01 6.62 0.00 0.25 -3.19 120.51 121.52 3kno n ALA 46 Ca 0.20 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.60 3kno n ALA 46 Cb 0.63 0.03 0.14 0.00 0.00 0.00 0.00 19.45 20.26 3kno n ALA 46 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3kno n PHE 47 N -1.27 1.24 -2.22 0.00 3.01 -0.66 -4.94 117.46 112.61 3kno n PHE 47 Ca 0.00 -0.73 -0.03 0.00 1.01 0.00 0.00 57.45 57.70 3kno n PHE 47 Cb 0.00 -0.44 0.00 0.00 -0.01 0.00 0.00 39.48 39.03 3kno n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3kno n LYS 48 N 0.02 -0.27 -0.13 -1.08 4.01 0.12 -4.95 118.16 115.87 3kno n LYS 48 Ca 0.21 0.52 0.00 0.00 -0.51 0.00 0.00 58.31 58.53 3kno n LYS 48 Cb 0.88 -0.68 0.00 0.00 -0.51 0.00 0.00 35.03 34.72 3kno n LYS 48 CO 0.00 0.00 0.00 1.33 -1.11 0.00 0.00 177.40 177.62 3kno n VAL 49 N 0.87 0.00 -3.84 -0.18 0.24 -0.75 -5.01 118.33 109.66 3kno n VAL 49 Ca -0.01 0.00 -0.18 0.00 -2.04 0.00 0.00 64.34 62.11 3kno n VAL 49 Cb 0.33 0.00 -0.17 0.00 -1.47 0.00 0.00 33.84 32.53 3kno n VAL 49 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 3kno s LYS 50 N 0.66 0.21 -0.10 7.34 2.20 -1.26 -4.68 119.74 124.11 3kno s LYS 50 Ca 0.00 0.15 -0.00 0.00 -0.36 0.00 0.00 55.97 55.76 3kno s LYS 50 Cb 0.00 -0.50 -0.03 0.00 -1.51 0.00 0.00 37.83 35.79 3kno s LYS 50 CO 0.00 -0.20 -0.08 0.08 -0.36 0.00 0.00 175.35 174.79 3kno s VAL 51 N 1.35 3.52 -0.72 4.02 1.01 -1.26 0.96 120.40 129.27 3kno s VAL 51 Ca -0.05 -0.52 0.07 0.00 0.00 0.00 0.00 61.98 61.48 3kno s VAL 51 Cb -0.13 -2.47 0.15 0.00 0.00 0.00 0.00 36.38 33.94 3kno s VAL 51 CO -0.03 0.56 1.01 0.52 0.00 0.00 0.00 175.10 177.17 3kno n VAL 52 N 2.83 0.64 -3.35 2.92 0.31 0.19 -4.86 118.33 117.02 3kno n VAL 52 Ca -0.18 -0.82 0.02 0.00 -0.01 0.00 0.00 64.34 63.35 3kno n VAL 52 Cb 0.53 0.73 -0.04 0.00 -0.91 0.00 0.00 33.84 34.15 3kno n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3kno s LYS 53 N -0.86 0.25 -0.16 5.55 2.20 -1.21 -4.94 119.74 120.56 3kno s LYS 53 Ca 0.13 0.61 -0.02 0.00 -0.36 0.00 0.00 55.97 56.33 3kno s LYS 53 Cb 0.07 0.37 -0.02 0.00 -1.51 0.00 0.00 37.83 36.74 3kno s LYS 53 CO 0.10 -0.10 -0.07 0.08 -0.36 0.00 0.00 175.35 174.99 3kno s VAL 54 N 2.44 3.46 -0.10 4.02 1.01 -1.26 -0.77 120.40 129.19 3kno s VAL 54 Ca -0.02 -0.50 0.03 0.00 0.00 0.00 0.00 61.98 61.49 3kno s VAL 54 Cb -0.06 -2.51 0.00 0.00 0.00 0.00 0.00 36.38 33.82 3kno s VAL 54 CO -0.17 0.49 -0.21 0.20 0.00 0.00 0.00 175.10 175.41 3kno s ASN 55 N 0.63 2.85 0.29 3.32 0.02 -0.04 -4.96 114.94 117.06 3kno s ASN 55 Ca -0.04 -0.52 0.08 0.00 -1.02 0.00 0.00 52.86 51.36 3kno s ASN 55 Cb -0.15 -1.31 -0.06 0.00 0.02 0.00 0.00 41.25 39.76 3kno s ASN 55 CO 0.03 0.12 -0.10 0.28 0.02 0.00 0.00 177.10 177.44 3kno s THR 56 N 0.51 1.97 -0.28 1.60 -1.32 -1.26 0.28 115.64 117.15 3kno s THR 56 Ca -0.16 -2.20 -0.24 0.00 -1.21 0.00 0.00 61.69 57.88 3kno s THR 56 Cb -0.17 -2.46 0.10 0.00 -1.51 0.00 0.00 72.50 68.46 3kno s THR 56 CO 0.06 -0.31 0.88 -1.48 -2.21 0.00 0.00 174.62 171.56 3kno s LEU 57 N -3.50 -0.60 0.19 9.08 0.05 -1.03 -5.01 118.68 117.88 3kno s LEU 57 Ca 0.30 1.14 -0.26 0.00 0.05 0.00 0.00 54.13 55.36 3kno s LEU 57 Cb 0.02 2.15 -0.08 0.00 -2.05 0.00 0.00 46.19 46.22 3kno s LEU 57 CO 0.13 -0.20 0.82 -1.00 -0.55 0.00 0.00 176.35 175.56 3kno s HIS 58 N 0.38 3.91 -0.38 3.48 3.76 -1.26 -2.03 115.29 123.15 3kno s HIS 58 Ca 0.01 1.70 -0.05 0.00 -0.15 0.00 0.00 55.06 56.57 3kno s HIS 58 Cb -0.05 -2.82 0.08 0.00 1.11 0.00 0.00 32.58 30.90 3kno s HIS 58 CO -0.04 0.49 0.17 0.08 -0.85 0.00 0.00 174.74 174.59 3kno s VAL 59 N -1.19 3.56 -0.31 -0.90 1.01 0.53 -4.96 120.40 118.15 3kno s VAL 59 Ca 0.38 -1.62 -0.28 0.00 0.00 0.00 0.00 61.98 60.45 3kno s VAL 59 Cb -0.23 -3.24 -0.06 0.00 0.00 0.00 0.00 36.38 32.85 3kno s VAL 59 CO 0.27 -0.46 2.28 -1.14 0.00 0.00 0.00 175.10 176.06 3kno n ARG 60 N 4.72 1.62 -1.70 2.72 0.63 -1.26 -1.98 116.66 121.42 3kno n ARG 60 Ca -0.08 0.36 -0.43 0.00 -0.92 0.00 0.00 57.85 56.78 3kno n ARG 60 Cb 0.43 -3.23 -0.03 0.00 0.45 0.00 0.00 32.46 30.08 3kno n ARG 60 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3kno n GLY 61 N 5.91 1.55 3.66 5.14 0.00 -1.26 -4.92 105.19 115.28 3kno n GLY 61 Ca 0.33 0.68 -0.41 0.00 0.00 0.00 0.00 46.02 46.63 3kno n GLY 61 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3kno n LYS 62 N 4.85 1.62 -4.13 1.61 5.02 -1.26 -4.36 118.16 121.50 3kno n LYS 62 Ca 0.17 0.58 -0.34 0.00 -2.02 0.00 0.00 58.31 56.70 3kno n LYS 62 Cb 0.35 -2.26 -0.11 0.00 -0.02 0.00 0.00 35.03 32.99 3kno n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 3kno s LYS 63 N -2.24 3.81 0.00 1.97 -2.85 -1.26 -0.04 119.74 119.14 3kno s LYS 63 Ca 0.64 -0.43 0.00 0.00 -1.00 0.00 0.00 55.97 55.18 3kno s LYS 63 Cb -0.51 -3.11 0.00 0.00 -2.06 0.00 0.00 37.83 32.15 3kno s LYS 63 CO 0.56 0.20 0.00 1.63 0.10 0.00 0.00 175.35 177.84 3kno n LYS 64 N 3.70 1.38 -3.53 1.78 5.02 -0.89 -4.92 118.16 120.70 3kno n LYS 64 Ca -0.17 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 55.95 3kno n LYS 64 Cb 0.52 0.00 -0.06 0.00 -0.02 0.00 0.00 35.03 35.47 3kno n LYS 64 CO 0.00 0.00 0.00 0.50 -0.52 0.00 0.00 177.40 177.38 3kno s ARG 65 N -0.63 1.06 -0.25 1.97 3.52 -1.26 -2.35 118.95 121.00 3kno s ARG 65 Ca 0.00 0.13 -0.02 0.00 -0.13 0.00 0.00 55.73 55.71 3kno s ARG 65 Cb 0.00 0.50 0.08 0.00 -1.56 0.00 0.00 34.95 33.96 3kno s ARG 65 CO 0.00 -0.35 0.06 -1.17 -0.81 0.00 0.00 175.30 173.03 3kno s LEU 66 N -1.41 1.77 0.00 -0.88 0.20 -0.75 -5.04 118.68 112.57 3kno s LEU 66 Ca -0.10 -1.23 0.00 0.00 0.69 0.00 0.00 54.13 53.49 3kno s LEU 66 Cb -0.00 -0.77 0.00 0.00 -0.43 0.00 0.00 46.19 44.99 3kno s LEU 66 CO 0.07 -0.35 0.00 0.61 -0.29 0.00 0.00 176.35 176.39 3kno n GLY 67 N 4.93 1.77 0.08 7.98 0.00 -1.26 -2.35 105.19 116.33 3kno n GLY 67 Ca -0.06 -0.49 0.09 0.00 0.00 0.00 0.00 46.02 45.56 3kno n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3kno n ARG 68 N 12.23 0.92 -2.52 1.61 1.85 -1.26 -4.85 116.66 124.65 3kno n ARG 68 Ca 0.00 -0.16 -0.42 0.00 -1.00 0.00 0.00 57.85 56.27 3kno n ARG 68 Cb 0.00 -1.39 -0.02 0.00 -1.05 0.00 0.00 32.46 30.00 3kno n ARG 68 CO 0.00 0.00 0.00 0.71 -0.01 0.00 0.00 177.63 178.33 3kno s TYR 69 N -2.68 2.52 -0.29 2.89 4.12 -0.99 -4.99 117.35 117.93 3kno s TYR 69 Ca 0.09 0.47 -0.09 0.00 0.02 0.00 0.00 57.07 57.56 3kno s TYR 69 Cb 0.14 -4.47 -0.01 0.00 -1.52 0.00 0.00 41.96 36.11 3kno s TYR 69 CO 0.72 -1.70 0.12 -0.51 0.02 0.00 0.00 175.55 174.21 3kno s LEU 70 N 5.26 3.91 0.00 -1.29 1.43 -1.26 -1.81 118.68 124.91 3kno s LEU 70 Ca 0.47 -0.45 0.01 0.00 -1.03 0.00 0.00 54.13 53.13 3kno s LEU 70 Cb -0.09 -1.97 -0.00 0.00 0.03 0.00 0.00 46.19 44.16 3kno s LEU 70 CO 0.26 -0.15 0.02 0.61 0.23 0.00 0.00 176.35 177.32 3kno n GLY 71 N 4.96 3.98 3.20 -3.19 0.00 -0.99 -5.05 105.19 108.10 3kno n GLY 71 Ca -0.14 -1.82 -0.16 0.00 0.00 0.00 0.00 46.02 43.90 3kno n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kno s LYS 72 N -2.14 0.91 0.35 1.61 3.01 -1.26 -2.10 119.74 120.11 3kno s LYS 72 Ca 0.03 -1.17 -0.06 0.00 -1.01 0.00 0.00 55.97 53.76 3kno s LYS 72 Cb 0.00 -0.69 -0.05 0.00 -1.01 0.00 0.00 37.83 36.08 3kno s LYS 72 CO 0.02 0.12 0.64 1.03 0.51 0.00 0.00 175.35 177.68 3kno s ARG 73 N -2.66 3.66 0.43 1.68 0.52 0.94 -4.87 118.95 118.65 3kno s ARG 73 Ca 0.06 0.15 -0.26 0.00 -0.52 0.00 0.00 55.73 55.16 3kno s ARG 73 Cb -0.04 -2.54 -0.09 0.00 0.52 0.00 0.00 34.95 32.79 3kno s ARG 73 CO 0.01 0.09 1.42 -0.35 0.02 0.00 0.00 175.30 176.50 3kno n PRO 74 N -1.24 2.32 -3.22 3.54 -0.04 -1.26 -4.47 135.00 130.63 3kno n PRO 74 Ca -0.00 0.82 -0.39 0.00 -0.04 0.00 0.00 63.50 63.89 3kno n PRO 74 Cb 0.54 -2.60 -0.06 0.00 -0.04 0.00 0.00 33.50 31.34 3kno n PRO 74 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kno s ASP 75 N -0.38 7.03 0.29 3.54 1.11 -1.26 -4.11 116.67 122.88 3kno s ASP 75 Ca 0.59 1.23 0.05 0.00 0.18 0.00 0.00 52.55 54.60 3kno s ASP 75 Cb -0.47 -2.37 -0.06 0.00 1.07 0.00 0.00 42.92 41.09 3kno s ASP 75 CO 0.59 0.18 -0.02 -0.13 1.18 0.00 0.00 175.17 176.97 3kno s ARG 76 N -0.60 1.56 0.34 8.23 3.00 -0.83 -4.87 118.95 125.77 3kno s ARG 76 Ca 0.30 -1.81 0.09 0.00 0.00 0.00 0.00 55.73 54.31 3kno s ARG 76 Cb -0.19 -1.01 -0.06 0.00 0.00 0.00 0.00 34.95 33.70 3kno s ARG 76 CO 0.18 -0.05 0.01 0.21 0.00 0.00 0.00 175.30 175.65 3kno s LYS 77 N -3.79 2.05 -0.29 3.54 2.20 -1.25 0.20 119.74 122.40 3kno s LYS 77 Ca 0.31 -1.78 -0.14 0.00 -0.36 0.00 0.00 55.97 54.01 3kno s LYS 77 Cb 0.06 -1.90 0.10 0.00 -1.51 0.00 0.00 37.83 34.57 3kno s LYS 77 CO 0.13 0.13 0.68 -1.59 -0.36 0.00 0.00 175.35 174.33 3kno s LYS 78 N -3.71 0.66 0.18 4.03 -2.85 -0.86 -2.29 119.74 114.91 3kno s LYS 78 Ca 0.35 1.30 0.09 0.00 -1.00 0.00 0.00 55.97 56.71 3kno s LYS 78 Cb 0.00 0.40 -0.04 0.00 -2.06 0.00 0.00 37.83 36.13 3kno s LYS 78 CO 0.19 -0.17 -0.13 0.00 0.10 0.00 0.00 175.35 175.35 3kno s ALA 79 N 2.08 2.85 -0.10 0.59 0.00 -0.72 -2.45 121.76 124.01 3kno s ALA 79 Ca -0.09 -1.52 0.03 0.00 0.00 0.00 0.00 51.96 50.39 3kno s ALA 79 Cb -0.07 -0.64 0.01 0.00 0.00 0.00 0.00 23.12 22.42 3kno s ALA 79 CO -0.20 0.46 -0.20 -1.50 0.00 0.00 0.00 175.76 174.32 3kno s ILE 80 N -1.71 1.76 -0.06 0.00 -1.16 0.14 -0.53 121.20 119.64 3kno s ILE 80 Ca 0.24 -0.83 0.02 0.00 -0.51 0.00 0.00 60.65 59.57 3kno s ILE 80 Cb -0.09 -1.55 -0.03 0.00 0.61 0.00 0.00 42.46 41.41 3kno s ILE 80 CO 0.14 0.49 -0.09 0.68 -2.81 0.00 0.00 174.94 173.35 3kno s VAL 81 N 0.56 3.53 -0.48 4.00 -7.23 0.41 -0.86 120.40 120.32 3kno s VAL 81 Ca -0.15 -0.56 -0.16 0.00 -1.81 0.00 0.00 61.98 59.29 3kno s VAL 81 Cb -0.17 -2.43 0.07 0.00 0.56 0.00 0.00 36.38 34.41 3kno s VAL 81 CO 0.05 0.58 0.45 -1.58 -0.31 0.00 0.00 175.10 174.29 3kno s GLN 82 N -0.83 3.01 0.38 4.82 2.00 0.05 -0.38 119.66 128.70 3kno s GLN 82 Ca 0.12 -1.28 -0.24 0.00 -2.00 0.00 0.00 55.36 51.96 3kno s GLN 82 Cb -0.11 -4.14 -0.10 0.00 0.80 0.00 0.00 33.01 29.46 3kno s GLN 82 CO 0.02 -1.09 0.97 0.08 -0.50 0.00 0.00 175.29 174.77 3kno s VAL 83 N 1.84 4.15 0.09 1.34 1.01 0.01 0.55 120.40 129.39 3kno s VAL 83 Ca 0.06 1.60 -0.24 0.00 0.00 0.00 0.00 61.98 63.40 3kno s VAL 83 Cb -0.24 -3.80 -0.13 0.00 0.00 0.00 0.00 36.38 32.21 3kno s VAL 83 CO 0.07 -0.03 0.53 0.00 0.00 0.00 0.00 175.10 175.67 3kno n ALA 84 N 0.03 -2.53 -1.41 5.51 0.00 0.27 -4.48 120.51 117.90 3kno n ALA 84 Ca 0.04 0.36 -0.50 0.00 0.00 0.00 0.00 53.44 53.35 3kno n ALA 84 Cb 0.51 -1.21 -0.10 0.00 0.00 0.00 0.00 19.45 18.65 3kno n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3kno n PRO 85 N 0.87 0.51 -0.64 0.00 -0.04 -1.26 -2.89 135.00 131.54 3kno n PRO 85 Ca 0.14 0.11 0.00 0.00 -0.04 0.00 0.00 63.50 63.70 3kno n PRO 85 Cb 0.13 -2.06 0.00 0.00 -0.04 0.00 0.00 33.50 31.54 3kno n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kno n GLY 86 N 6.77 0.58 3.67 0.55 0.00 -1.26 -5.13 105.19 110.37 3kno n GLY 86 Ca 0.51 -0.54 -0.11 0.00 0.00 0.00 0.00 46.02 45.87 3kno n GLY 86 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kno s GLN 87 N -2.43 1.99 0.17 1.61 -0.21 -1.14 -5.17 119.66 114.48 3kno s GLN 87 Ca 0.00 -1.49 -0.25 0.00 0.02 0.00 0.00 55.36 53.65 3kno s GLN 87 Cb 0.00 0.54 0.06 0.00 1.00 0.00 0.00 33.01 34.61 3kno s GLN 87 CO 0.00 -0.88 0.93 -1.59 -2.12 0.00 0.00 175.29 171.63 3kno s LYS 88 N -2.94 1.26 -0.37 2.91 -2.85 -1.26 -4.90 119.74 111.60 3kno s LYS 88 Ca 0.21 -0.70 0.01 0.00 -1.00 0.00 0.00 55.97 54.50 3kno s LYS 88 Cb -0.03 0.43 0.11 0.00 -2.06 0.00 0.00 37.83 36.29 3kno s LYS 88 CO 0.14 -0.58 0.15 0.42 0.10 0.00 0.00 175.35 175.58 3kno s ILE 89 N -3.36 1.34 0.59 3.79 1.01 -1.26 -4.96 121.20 118.35 3kno s ILE 89 Ca 0.12 -2.04 0.29 0.00 0.00 0.00 0.00 60.65 59.02 3kno s ILE 89 Cb -0.02 -1.98 0.37 0.00 0.01 0.00 0.00 42.46 40.84 3kno s ILE 89 CO 0.03 -0.75 2.03 -0.33 0.00 0.00 0.00 174.94 175.91 3kno h GLU 90 N 7.45 0.00 0.00 2.79 4.39 -1.96 0.51 114.58 127.76 3kno h GLU 90 Ca -0.07 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.63 3kno h GLU 90 Cb 0.98 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.63 3kno h GLU 90 CO 0.49 0.00 0.00 0.00 -1.16 0.00 0.00 179.01 178.34 3kno n ALA 91 N -2.31 1.20 -1.35 3.43 0.00 -1.26 -0.72 120.51 119.50 3kno n ALA 91 Ca 0.04 -0.01 0.08 0.00 0.00 0.00 0.00 53.44 53.54 3kno n ALA 91 Cb 0.44 -1.06 0.12 0.00 0.00 0.00 0.00 19.45 18.95 3kno n ALA 91 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3kno n LEU 92 N -1.47 1.93 -4.19 0.00 4.77 0.18 -4.88 117.00 113.34 3kno n LEU 92 Ca 0.01 -2.78 -0.40 0.00 -0.03 0.00 0.00 56.01 52.80 3kno n LEU 92 Cb 0.04 -0.35 -0.06 0.00 -2.33 0.00 0.00 43.42 40.72 3kno n LEU 92 CO 0.03 0.71 0.22 -1.61 -1.33 0.00 0.00 177.39 175.41 3kno s GLU 93 N -2.31 3.04 0.00 3.23 0.41 0.10 -4.89 118.70 118.27 3kno s GLU 93 Ca 0.27 -2.59 0.00 0.00 -0.41 0.00 0.00 54.97 52.24 3kno s GLU 93 Cb 0.24 -4.02 0.00 0.00 -1.78 0.00 0.00 34.13 28.57 3kno s GLU 93 CO 0.01 -1.23 0.00 0.41 -0.49 0.00 0.00 175.26 173.96 3kno n GLY 94 N 3.54 2.37 0.00 -1.39 0.00 -1.26 -5.01 105.19 103.44 3kno n GLY 94 Ca 0.12 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 46.09 3kno n GLY 94 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22